NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
2270 | 1bmr | 4853 | cing | 1-original | 3 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 1H VAL 1 HT1 VAL 1 7.455 11.536 11.536 2 2H VAL 1 HT3 VAL 1 8.748 10.521 10.521 3 3H VAL 1 HT2 VAL 1 8.916 11.615 11.615 4 HA VAL 1 HA VAL 1 7.219 10.478 10.478 5 HB VAL 1 HB VAL 1 8.445 8.251 8.251 6 1HG1 VAL 1 HG13 VAL 1 8.801 10.362 10.362 7 2HG1 VAL 1 HG12 VAL 1 10.075 10.859 10.859 8 3HG1 VAL 1 HG11 VAL 1 10.295 9.379 9.379 9 1HG2 VAL 1 HG23 VAL 1 9.333 7.988 7.988 10 2HG2 VAL 1 HG22 VAL 1 10.622 7.924 7.924 11 3HG2 VAL 1 HG21 VAL 1 10.411 9.409 9.409 12 H ARG 2 HN ARG 2 6.147 8.323 8.323 13 HA ARG 2 HA ARG 2 4.543 7.890 7.890 14 1HB ARG 2 HB2 ARG 2 4.080 6.961 6.961 15 2HB ARG 2 HB1 ARG 2 2.852 6.994 6.994 16 1HG ARG 2 HG2 ARG 2 2.764 9.447 9.447 17 2HG ARG 2 HG1 ARG 2 4.268 9.539 9.539 18 1HD ARG 2 HD2 ARG 2 2.715 9.957 9.957 19 2HD ARG 2 HD1 ARG 2 3.082 8.218 8.218 20 HE ARG 2 HE ARG 2 0.873 7.663 7.663 21 1HH1 ARG 2 HH11 ARG 2 1.474 11.155 11.155 22 2HH1 ARG 2 HH12 ARG 2 -0.181 11.519 11.519 23 1HH2 ARG 2 HH21 ARG 2 -1.342 8.184 8.184 24 2HH2 ARG 2 HH22 ARG 2 -1.789 9.826 9.826 25 H ASP 3 HN ASP 3 4.038 5.611 5.611 26 HA ASP 3 HA ASP 3 5.357 3.539 3.539 27 1HB ASP 3 HB2 ASP 3 5.088 3.444 3.444 28 2HB ASP 3 HB1 ASP 3 5.775 2.193 2.193 29 H GLY 4 HN GLY 4 3.465 2.220 2.220 30 1HA GLY 4 HA2 GLY 4 1.384 2.074 2.074 31 2HA GLY 4 HA1 GLY 4 0.982 3.148 3.148 32 H TYR 5 HN TYR 5 -0.484 0.940 0.940 33 HA TYR 5 HA TYR 5 0.751 -1.141 -1.141 34 1HB TYR 5 HB2 TYR 5 -2.101 -0.256 -0.256 35 2HB TYR 5 HB1 TYR 5 -1.790 -1.661 -1.661 36 HD1 TYR 5 HD2 TYR 5 -0.524 -3.620 -3.620 37 HD2 TYR 5 HD1 TYR 5 -2.038 -0.387 -0.387 38 HE1 TYR 5 HE2 TYR 5 -0.501 -5.069 -5.069 39 HE2 TYR 5 HE1 TYR 5 -2.054 -1.855 -1.855 40 HH TYR 5 HH TYR 5 -2.022 -5.204 -5.204 41 H ILE 6 HN ILE 6 0.748 -1.076 -1.076 42 HA ILE 6 HA ILE 6 0.038 1.587 1.587 43 HB ILE 6 HB ILE 6 2.361 1.024 1.024 44 1HG1 ILE 6 HG12 ILE 6 0.733 1.238 1.238 45 2HG1 ILE 6 HG11 ILE 6 1.120 2.597 2.597 46 1HG2 ILE 6 HG23 ILE 6 2.137 -1.439 -1.439 47 2HG2 ILE 6 HG22 ILE 6 1.254 -1.204 -1.204 48 3HG2 ILE 6 HG21 ILE 6 2.977 -0.740 -0.740 49 1HD1 ILE 6 HD13 ILE 6 3.578 2.238 2.238 50 2HD1 ILE 6 HD12 ILE 6 3.139 0.920 0.920 51 3HD1 ILE 6 HD11 ILE 6 2.620 2.613 2.613 52 H ALA 7 HN ALA 7 -1.152 1.822 1.822 53 HA ALA 7 HA ALA 7 -2.916 -0.312 -0.312 54 1HB ALA 7 HB3 ALA 7 -4.124 1.192 1.192 55 2HB ALA 7 HB2 ALA 7 -3.754 2.600 2.600 56 3HB ALA 7 HB1 ALA 7 -4.857 1.299 1.299 57 H GLN 8 HN GLN 8 -4.461 1.854 1.854 58 HA GLN 8 HA GLN 8 -2.626 3.219 3.219 59 1HB GLN 8 HB2 GLN 8 -5.297 1.856 1.856 60 2HB GLN 8 HB1 GLN 8 -4.344 2.995 2.995 61 1HG GLN 8 HG2 GLN 8 -2.459 1.380 1.380 62 2HG GLN 8 HG1 GLN 8 -3.312 0.252 0.252 63 1HE2 GLN 8 HE21 GLN 8 -5.295 -1.198 -1.198 64 2HE2 GLN 8 HE22 GLN 8 -4.795 -1.201 -1.201 65 HA PRO 9 HA PRO 9 -4.310 5.508 5.508 66 1HB PRO 9 HB2 PRO 9 -4.644 8.153 8.153 67 2HB PRO 9 HB1 PRO 9 -3.061 7.286 7.286 68 1HG PRO 9 HG1 PRO 9 -4.900 7.524 7.524 69 2HG PRO 9 HG2 PRO 9 -3.112 7.824 7.824 70 1HD PRO 9 HD1 PRO 9 -4.112 5.410 5.410 71 2HD PRO 9 HD2 PRO 9 -2.647 5.459 5.459 72 H GLU 10 HN GLU 10 -6.805 4.853 4.853 73 HA GLU 10 HA GLU 10 -8.631 6.896 6.896 74 1HB GLU 10 HB2 GLU 10 -8.994 4.438 4.438 75 2HB GLU 10 HB1 GLU 10 -10.150 5.798 5.798 76 1HG GLU 10 HG2 GLU 10 -7.269 5.941 5.941 77 2HG GLU 10 HG1 GLU 10 -8.792 5.963 5.963 78 H ASN 11 HN ASN 11 -7.840 5.532 5.532 79 HA ASN 11 HA ASN 11 -8.558 4.557 4.557 80 1HB ASN 11 HB2 ASN 11 -10.615 6.019 6.019 81 2HB ASN 11 HB1 ASN 11 -11.401 4.568 4.568 82 1HD2 ASN 11 HD21 ASN 11 -11.603 2.979 2.979 83 2HD2 ASN 11 HD22 ASN 11 -11.086 2.602 2.602 84 H CYS 12 HN CYS 12 -7.243 2.843 2.843 85 HA CYS 12 HA CYS 12 -9.016 0.461 0.461 86 1HB CYS 12 HB2 CYS 12 -6.917 1.375 1.375 87 2HB CYS 12 HB1 CYS 12 -7.750 -0.208 -0.208 88 H VAL 13 HN VAL 13 -6.819 -1.266 -1.266 89 HA VAL 13 HA VAL 13 -4.772 -1.034 -1.034 90 HB VAL 13 HB VAL 13 -5.005 -3.616 -3.616 91 1HG1 VAL 13 HG11 VAL 13 -6.828 -1.660 -1.660 92 2HG1 VAL 13 HG13 VAL 13 -6.430 -3.351 -3.351 93 3HG1 VAL 13 HG12 VAL 13 -5.134 -2.127 -2.127 94 1HG2 VAL 13 HG23 VAL 13 -6.929 -3.890 -3.890 95 2HG2 VAL 13 HG22 VAL 13 -7.227 -4.579 -4.579 96 3HG2 VAL 13 HG21 VAL 13 -7.997 -3.015 -3.015 97 H TYR 14 HN TYR 14 -3.243 -2.824 -2.824 98 HA TYR 14 HA TYR 14 -3.785 -3.294 -3.294 99 1HB TYR 14 HB2 TYR 14 -1.262 -2.795 -2.795 100 2HB TYR 14 HB1 TYR 14 -1.130 -4.241 -4.241 101 HD1 TYR 14 HD2 TYR 14 -2.515 -3.660 -3.660 102 HD2 TYR 14 HD1 TYR 14 -0.080 -1.071 -1.071 103 HE1 TYR 14 HE2 TYR 14 -1.937 -2.340 -2.340 104 HE2 TYR 14 HE1 TYR 14 0.512 0.239 0.239 105 HH TYR 14 HH TYR 14 -0.950 -0.358 -0.358 106 H HIS 15 HN HIS 15 -2.184 -5.854 -5.854 107 HA HIS 15 HA HIS 15 -3.129 -7.187 -7.187 108 1HB HIS 15 HB2 HIS 15 -3.831 -8.188 -8.188 109 2HB HIS 15 HB1 HIS 15 -3.758 -9.239 -9.239 110 HD1 HIS 15 HD1 HIS 15 -5.792 -6.328 -6.328 111 HD2 HIS 15 HD2 HIS 15 -5.932 -9.107 -9.107 112 HE1 HIS 15 HE1 HIS 15 -8.044 -6.073 -6.073 113 HE2 HIS 15 HE2 HIS 15 -8.087 -7.757 -7.757 114 H CYS 16 HN CYS 16 -1.578 -9.323 -9.323 115 HA CYS 16 HA CYS 16 0.906 -8.204 -8.204 116 1HB CYS 16 HB2 CYS 16 0.533 -8.029 -8.029 117 2HB CYS 16 HB1 CYS 16 0.634 -9.810 -9.810 118 H PHE 17 HN PHE 17 2.460 -10.190 -10.190 119 HA PHE 17 HA PHE 17 0.982 -12.685 -12.685 120 1HB PHE 17 HB2 PHE 17 3.605 -11.773 -11.773 121 2HB PHE 17 HB1 PHE 17 2.775 -13.354 -13.354 122 HD1 PHE 17 HD2 PHE 17 -0.144 -12.305 -12.305 123 HD2 PHE 17 HD1 PHE 17 3.612 -10.925 -10.925 124 HE1 PHE 17 HE2 PHE 17 -1.319 -11.310 -11.310 125 HE2 PHE 17 HE1 PHE 17 2.416 -9.923 -9.923 126 HZ PHE 17 HZ PHE 17 -0.049 -10.121 -10.121 127 HA PRO 18 HA PRO 18 3.304 -12.433 -12.433 128 1HB PRO 18 HB2 PRO 18 3.289 -15.484 -15.484 129 2HB PRO 18 HB1 PRO 18 3.177 -14.565 -14.565 130 1HG PRO 18 HG1 PRO 18 0.912 -15.436 -15.436 131 2HG PRO 18 HG2 PRO 18 0.944 -13.790 -13.790 132 1HD PRO 18 HD1 PRO 18 0.982 -14.474 -14.474 133 2HD PRO 18 HD2 PRO 18 0.581 -12.920 -12.920 134 H GLY 19 HN GLY 19 5.330 -11.373 -11.373 135 1HA GLY 19 HA2 GLY 19 7.594 -12.535 -12.535 136 2HA GLY 19 HA1 GLY 19 7.384 -12.853 -12.853 137 H SER 20 HN SER 20 9.149 -10.982 -10.982 138 HA SER 20 HA SER 20 8.118 -8.377 -8.377 139 1HB SER 20 HB2 SER 20 10.379 -8.024 -8.024 140 2HB SER 20 HB1 SER 20 10.459 -8.486 -8.486 141 HG SER 20 HG SER 20 11.749 -9.828 -9.828 142 H SER 21 HN SER 21 8.554 -10.704 -10.704 143 HA SER 21 HA SER 21 9.368 -9.240 -9.240 144 1HB SER 21 HB2 SER 21 7.139 -11.215 -11.215 145 2HB SER 21 HB1 SER 21 8.665 -10.861 -10.861 146 HG SER 21 HG SER 21 8.871 -12.756 -12.756 147 H GLY 22 HN GLY 22 5.731 -9.418 -9.418 148 1HA GLY 22 HA2 GLY 22 5.509 -7.725 -7.725 149 2HA GLY 22 HA1 GLY 22 4.219 -8.166 -8.166 150 H CYS 23 HN CYS 23 4.321 -6.909 -6.909 151 HA CYS 23 HA CYS 23 4.346 -4.219 -4.219 152 1HB CYS 23 HB2 CYS 23 3.130 -3.606 -3.606 153 2HB CYS 23 HB1 CYS 23 2.332 -4.784 -4.784 154 H ASP 24 HN ASP 24 6.730 -6.052 -6.052 155 HA ASP 24 HA ASP 24 7.774 -3.751 -3.751 156 1HB ASP 24 HB2 ASP 24 8.529 -6.118 -6.118 157 2HB ASP 24 HB1 ASP 24 9.321 -6.173 -6.173 158 H THR 25 HN THR 25 7.870 -5.070 -5.070 159 HA THR 25 HA THR 25 9.917 -3.276 -3.276 160 HB THR 25 HB THR 25 7.776 -4.620 -4.620 161 HG1 THR 25 HG1 THR 25 8.794 -6.333 -6.333 162 1HG2 THR 25 HG23 THR 25 10.635 -3.556 -3.556 163 2HG2 THR 25 HG22 THR 25 9.573 -4.418 -4.418 164 3HG2 THR 25 HG21 THR 25 9.094 -2.800 -2.800 165 H LEU 26 HN LEU 26 6.312 -3.265 -3.265 166 HA LEU 26 HA LEU 26 5.973 -0.777 -0.777 167 1HB LEU 26 HB2 LEU 26 4.238 -2.060 -2.060 168 2HB LEU 26 HB1 LEU 26 3.771 -0.660 -0.660 169 HG LEU 26 HG LEU 26 4.373 -3.468 -3.468 170 1HD1 LEU 26 HD13 LEU 26 2.301 -3.425 -3.425 171 2HD1 LEU 26 HD12 LEU 26 1.694 -2.024 -2.024 172 3HD1 LEU 26 HD11 LEU 26 1.908 -3.625 -3.625 173 1HD2 LEU 26 HD23 LEU 26 3.273 -0.915 -0.915 174 2HD2 LEU 26 HD22 LEU 26 4.846 -1.728 -1.728 175 3HD2 LEU 26 HD21 LEU 26 3.306 -2.558 -2.558 176 H CYS 27 HN CYS 27 6.391 -1.675 -1.675 177 HA CYS 27 HA CYS 27 6.215 0.791 0.791 178 1HB CYS 27 HB2 CYS 27 6.661 -1.518 -1.518 179 2HB CYS 27 HB1 CYS 27 8.398 -1.180 -1.180 180 H LYS 28 HN LYS 28 9.120 -0.633 -0.633 181 HA LYS 28 HA LYS 28 10.870 1.424 1.424 182 1HB LYS 28 HB2 LYS 28 10.859 -0.252 -0.252 183 2HB LYS 28 HB1 LYS 28 12.212 0.804 0.804 184 1HG LYS 28 HG2 LYS 28 12.596 -0.561 -0.561 185 2HG LYS 28 HG1 LYS 28 11.160 -1.561 -1.561 186 1HD LYS 28 HD2 LYS 28 12.262 -2.263 -2.263 187 2HD LYS 28 HD1 LYS 28 13.730 -1.369 -1.369 188 1HE LYS 28 HE2 LYS 28 14.051 -3.746 -3.746 189 2HE LYS 28 HE1 LYS 28 13.801 -2.852 -2.852 190 1HZ LYS 28 HZ2 LYS 28 11.406 -3.513 -3.513 191 2HZ LYS 28 HZ1 LYS 28 11.875 -4.555 -4.555 192 3HZ LYS 28 HZ3 LYS 28 12.507 -4.769 -4.769 193 H GLU 29 HN GLU 29 8.700 1.107 1.107 194 HA GLU 29 HA GLU 29 9.743 3.521 3.521 195 1HB GLU 29 HB2 GLU 29 7.945 3.306 3.306 196 2HB GLU 29 HB1 GLU 29 9.005 1.870 1.870 197 1HG GLU 29 HG2 GLU 29 7.284 0.686 0.686 198 2HG GLU 29 HG1 GLU 29 6.191 2.121 2.121 199 H LYS 30 HN LYS 30 7.078 2.825 2.825 200 HA LYS 30 HA LYS 30 5.938 5.461 5.461 201 1HB LYS 30 HB2 LYS 30 5.514 3.359 3.359 202 2HB LYS 30 HB1 LYS 30 4.612 4.910 4.910 203 1HG LYS 30 HG2 LYS 30 4.614 2.718 2.718 204 2HG LYS 30 HG1 LYS 30 3.359 2.895 2.895 205 1HD LYS 30 HD2 LYS 30 2.718 5.116 5.116 206 2HD LYS 30 HD1 LYS 30 4.006 5.047 5.047 207 1HE LYS 30 HE2 LYS 30 1.639 3.062 3.062 208 2HE LYS 30 HE1 LYS 30 1.746 4.464 4.464 209 1HZ LYS 30 HZ2 LYS 30 3.616 2.153 2.153 210 2HZ LYS 30 HZ1 LYS 30 2.375 2.405 2.405 211 3HZ LYS 30 HZ3 LYS 30 3.699 3.468 3.468 212 H GLY 31 HN GLY 31 8.329 3.857 3.857 213 1HA GLY 31 HA2 GLY 31 10.224 5.161 5.161 214 2HA GLY 31 HA1 GLY 31 9.211 6.587 6.587 215 H GLY 32 HN GLY 32 8.776 3.201 3.201 216 1HA GLY 32 HA2 GLY 32 9.529 4.175 4.175 217 2HA GLY 32 HA1 GLY 32 8.424 2.807 2.807 218 H THR 33 HN THR 33 11.172 2.946 2.946 219 HA THR 33 HA THR 33 12.858 1.567 1.567 220 HB THR 33 HB THR 33 14.609 2.234 2.234 221 HG1 THR 33 HG1 THR 33 13.933 3.823 3.823 222 1HG2 THR 33 HG23 THR 33 14.275 3.415 3.415 223 2HG2 THR 33 HG22 THR 33 12.972 4.422 4.422 224 3HG2 THR 33 HG21 THR 33 14.667 4.584 4.584 225 H SER 34 HN SER 34 10.510 0.457 0.457 226 HA SER 34 HA SER 34 11.797 -1.994 -1.994 227 1HB SER 34 HB2 SER 34 10.912 -1.148 -1.148 228 2HB SER 34 HB1 SER 34 11.250 -2.839 -2.839 229 HG SER 34 HG SER 34 13.245 -0.979 -0.979 230 H GLY 35 HN GLY 35 9.838 -3.606 -3.606 231 1HA GLY 35 HA2 GLY 35 7.316 -2.326 -2.326 232 2HA GLY 35 HA1 GLY 35 8.025 -2.906 -2.906 233 H HIS 36 HN HIS 36 5.836 -4.185 -4.185 234 HA HIS 36 HA HIS 36 7.004 -6.787 -6.787 235 1HB HIS 36 HB2 HIS 36 5.822 -5.271 -5.271 236 2HB HIS 36 HB1 HIS 36 6.318 -6.997 -6.997 237 HD1 HIS 36 HD1 HIS 36 9.040 -7.295 -7.295 238 HD2 HIS 36 HD2 HIS 36 7.779 -3.544 -3.544 239 HE1 HIS 36 HE1 HIS 36 11.069 -6.109 -6.109 240 HE2 HIS 36 HE2 HIS 36 10.254 -3.854 -3.854 241 H CYS 37 HN CYS 37 4.765 -7.804 -7.804 242 HA CYS 37 HA CYS 37 2.515 -6.968 -6.968 243 1HB CYS 37 HB2 CYS 37 2.878 -9.568 -9.568 244 2HB CYS 37 HB1 CYS 37 1.462 -9.150 -9.150 245 H GLY 38 HN GLY 38 0.330 -7.516 -7.516 246 1HA GLY 38 HA2 GLY 38 0.861 -7.608 -7.608 247 2HA GLY 38 HA1 GLY 38 0.448 -5.915 -5.915 248 H PHE 39 HN PHE 39 -1.575 -6.953 -6.953 249 HA PHE 39 HA PHE 39 -3.581 -7.483 -7.483 250 1HB PHE 39 HB2 PHE 39 -2.999 -9.637 -9.637 251 2HB PHE 39 HB1 PHE 39 -3.759 -8.694 -8.694 252 HD1 PHE 39 HD2 PHE 39 -6.215 -7.841 -7.841 253 HD2 PHE 39 HD1 PHE 39 -4.280 -10.881 -10.881 254 HE1 PHE 39 HE2 PHE 39 -8.418 -8.689 -8.689 255 HE2 PHE 39 HE1 PHE 39 -6.475 -11.711 -11.711 256 HZ PHE 39 HZ PHE 39 -8.559 -10.641 -10.641 257 H LYS 40 HN LYS 40 -5.226 -5.914 -5.914 258 HA LYS 40 HA LYS 40 -4.807 -4.284 -4.284 259 1HB LYS 40 HB2 LYS 40 -4.116 -3.109 -3.109 260 2HB LYS 40 HB1 LYS 40 -5.826 -3.219 -3.219 261 1HG LYS 40 HG2 LYS 40 -4.778 -1.829 -1.829 262 2HG LYS 40 HG1 LYS 40 -5.084 -1.006 -1.006 263 1HD LYS 40 HD2 LYS 40 -7.521 -1.670 -1.670 264 2HD LYS 40 HD1 LYS 40 -7.198 -2.335 -2.335 265 1HE LYS 40 HE2 LYS 40 -6.416 -0.053 -0.053 266 2HE LYS 40 HE1 LYS 40 -6.877 0.615 0.615 267 1HZ LYS 40 HZ2 LYS 40 -9.135 -0.136 -0.136 268 2HZ LYS 40 HZ1 LYS 40 -8.679 -0.736 -0.736 269 3HZ LYS 40 HZ3 LYS 40 -8.594 0.928 0.928 270 H VAL 41 HN VAL 41 -6.396 -5.300 -5.300 271 HA VAL 41 HA VAL 41 -8.615 -6.498 -6.498 272 HB VAL 41 HB VAL 41 -8.514 -5.755 -5.755 273 1HG1 VAL 41 HG12 VAL 41 -9.698 -8.118 -8.118 274 2HG1 VAL 41 HG11 VAL 41 -9.777 -7.940 -7.940 275 3HG1 VAL 41 HG13 VAL 41 -10.636 -6.759 -6.759 276 1HG2 VAL 41 HG23 VAL 41 -7.073 -8.122 -8.122 277 2HG2 VAL 41 HG22 VAL 41 -6.274 -6.761 -6.761 278 3HG2 VAL 41 HG21 VAL 41 -7.313 -7.918 -7.918 279 H GLY 42 HN GLY 42 -10.657 -5.641 -5.641 280 1HA GLY 42 HA2 GLY 42 -12.254 -3.861 -3.861 281 2HA GLY 42 HA1 GLY 42 -10.838 -2.727 -2.727 282 H HIS 43 HN HIS 43 -9.371 -4.162 -4.162 283 HA HIS 43 HA HIS 43 -11.180 -3.811 -3.811 284 1HB HIS 43 HB2 HIS 43 -8.163 -3.381 -3.381 285 2HB HIS 43 HB1 HIS 43 -8.942 -3.626 -3.626 286 HD1 HIS 43 HD1 HIS 43 -9.316 -1.533 -1.533 287 HD2 HIS 43 HD2 HIS 43 -9.618 -0.981 -0.981 288 HE1 HIS 43 HE1 HIS 43 -9.676 0.922 0.922 289 HE2 HIS 43 HE2 HIS 43 -9.851 1.232 1.232 290 H GLY 44 HN GLY 44 -8.031 -5.574 -5.574 291 1HA GLY 44 HA2 GLY 44 -8.799 -8.081 -8.081 292 2HA GLY 44 HA1 GLY 44 -8.800 -7.500 -7.500 293 H LEU 45 HN LEU 45 -6.881 -8.788 -8.788 294 HA LEU 45 HA LEU 45 -4.507 -8.382 -8.382 295 1HB LEU 45 HB2 LEU 45 -5.255 -10.474 -10.474 296 2HB LEU 45 HB1 LEU 45 -4.679 -9.626 -9.626 297 HG LEU 45 HG LEU 45 -2.824 -9.884 -9.884 298 1HD1 LEU 45 HD12 LEU 45 -3.841 -12.162 -12.162 299 2HD1 LEU 45 HD11 LEU 45 -3.378 -12.236 -12.236 300 3HD1 LEU 45 HD13 LEU 45 -2.103 -12.171 -12.171 301 1HD2 LEU 45 HD23 LEU 45 -2.037 -8.694 -8.694 302 2HD2 LEU 45 HD22 LEU 45 -1.045 -10.126 -10.126 303 3HD2 LEU 45 HD21 LEU 45 -2.242 -10.251 -10.251 304 H ALA 46 HN ALA 46 -2.589 -7.061 -7.061 305 HA ALA 46 HA ALA 46 -3.320 -5.071 -5.071 306 1HB ALA 46 HB2 ALA 46 -4.117 -4.187 -4.187 307 2HB ALA 46 HB1 ALA 46 -2.447 -4.420 -4.420 308 3HB ALA 46 HB3 ALA 46 -2.769 -3.215 -3.215 309 H CYS 47 HN CYS 47 -0.998 -3.453 -3.453 310 HA CYS 47 HA CYS 47 1.143 -5.474 -5.474 311 1HB CYS 47 HB2 CYS 47 0.854 -3.180 -3.180 312 2HB CYS 47 HB1 CYS 47 2.459 -3.866 -3.866 313 H TRP 48 HN TRP 48 3.266 -3.946 -3.946 314 HA TRP 48 HA TRP 48 2.311 -1.774 -1.774 315 1HB TRP 48 HB2 TRP 48 2.273 -3.653 -3.653 316 2HB TRP 48 HB1 TRP 48 3.824 -4.269 -4.269 317 HD1 TRP 48 HD1 TRP 48 6.053 -2.884 -2.884 318 HE1 TRP 48 HE1 TRP 48 6.716 -1.306 -1.306 319 HE3 TRP 48 HE3 TRP 48 1.415 -2.195 -2.195 320 HZ2 TRP 48 HZ2 TRP 48 5.339 0.126 0.126 321 HZ3 TRP 48 HZ3 TRP 48 1.128 -0.722 -0.722 322 HH2 TRP 48 HH2 TRP 48 3.072 0.437 0.437 323 H CYS 49 HN CYS 49 4.103 -0.250 -0.250 324 HA CYS 49 HA CYS 49 6.481 -0.691 -0.691 325 1HB CYS 49 HB2 CYS 49 4.442 1.557 1.557 326 2HB CYS 49 HB1 CYS 49 6.191 1.859 1.859 327 H ASN 50 HN ASN 50 8.127 0.830 0.830 328 HA ASN 50 HA ASN 50 7.386 2.265 2.265 329 1HB ASN 50 HB2 ASN 50 9.870 0.534 0.534 330 2HB ASN 50 HB1 ASN 50 9.918 1.830 1.830 331 1HD2 ASN 50 HD22 ASN 50 7.974 0.109 0.109 332 2HD2 ASN 50 HD21 ASN 50 8.459 1.676 1.676 333 H ALA 51 HN ALA 51 8.038 4.373 4.373 334 HA ALA 51 HA ALA 51 9.146 6.121 6.121 335 1HB ALA 51 HB3 ALA 51 11.308 4.910 4.910 336 2HB ALA 51 HB2 ALA 51 11.211 4.523 4.523 337 3HB ALA 51 HB1 ALA 51 11.389 6.233 6.233 338 H LEU 52 HN LEU 52 6.928 5.855 5.855 339 HA LEU 52 HA LEU 52 7.533 6.305 6.305 340 1HB LEU 52 HB2 LEU 52 4.884 6.198 6.198 341 2HB LEU 52 HB1 LEU 52 4.987 6.786 6.786 342 HG LEU 52 HG LEU 52 5.923 4.004 4.004 343 1HD1 LEU 52 HD12 LEU 52 3.209 4.907 4.907 344 2HD1 LEU 52 HD11 LEU 52 3.729 3.196 3.196 345 3HD1 LEU 52 HD13 LEU 52 3.502 4.245 4.245 346 1HD2 LEU 52 HD22 LEU 52 6.854 4.935 4.935 347 2HD2 LEU 52 HD21 LEU 52 5.868 3.441 3.441 348 3HD2 LEU 52 HD23 LEU 52 5.180 5.054 5.054 349 HA PRO 53 HA PRO 53 7.585 10.652 10.652 350 1HB PRO 53 HB2 PRO 53 6.568 10.901 10.901 351 2HB PRO 53 HB1 PRO 53 7.842 11.903 11.903 352 1HG PRO 53 HG1 PRO 53 8.560 9.872 9.872 353 2HG PRO 53 HG2 PRO 53 9.415 10.036 10.036 354 1HD PRO 53 HD1 PRO 53 7.157 8.092 8.092 355 2HD PRO 53 HD2 PRO 53 8.657 7.828 7.828 356 H ASP 54 HN ASP 54 6.159 12.508 12.508 357 HA ASP 54 HA ASP 54 3.601 11.944 11.944 358 1HB ASP 54 HB2 ASP 54 4.800 14.599 14.599 359 2HB ASP 54 HB1 ASP 54 3.277 14.449 14.449 360 H ASN 55 HN ASN 55 4.672 12.439 12.439 361 HA ASN 55 HA ASN 55 2.078 13.391 13.391 362 1HB ASN 55 HB2 ASN 55 2.982 13.389 13.389 363 2HB ASN 55 HB1 ASN 55 4.036 14.308 14.308 364 1HD2 ASN 55 HD21 ASN 55 5.456 10.849 10.849 365 2HD2 ASN 55 HD22 ASN 55 3.743 11.177 11.177 366 H VAL 56 HN VAL 56 3.119 10.368 10.368 367 HA VAL 56 HA VAL 56 1.694 8.992 8.992 368 HB VAL 56 HB VAL 56 3.078 7.630 7.630 369 1HG1 VAL 56 HG13 VAL 56 2.331 6.807 6.807 370 2HG1 VAL 56 HG12 VAL 56 3.236 5.784 5.784 371 3HG1 VAL 56 HG11 VAL 56 1.534 6.233 6.233 372 1HG2 VAL 56 HG22 VAL 56 4.325 8.637 8.637 373 2HG2 VAL 56 HG21 VAL 56 4.788 9.147 9.147 374 3HG2 VAL 56 HG23 VAL 56 5.098 7.472 7.472 375 H GLY 57 HN GLY 57 -0.190 7.419 7.419 376 1HA GLY 57 HA2 GLY 57 -1.288 8.370 8.370 377 2HA GLY 57 HA1 GLY 57 -2.224 8.622 8.622 378 H ILE 58 HN ILE 58 -2.970 6.574 6.574 379 HA ILE 58 HA ILE 58 -2.083 4.052 4.052 380 HB ILE 58 HB ILE 58 -1.244 3.398 3.398 381 1HG1 ILE 58 HG12 ILE 58 -1.129 6.438 6.438 382 2HG1 ILE 58 HG11 ILE 58 -2.316 5.321 5.321 383 1HG2 ILE 58 HG21 ILE 58 0.219 4.055 4.055 384 2HG2 ILE 58 HG23 ILE 58 0.438 5.659 5.659 385 3HG2 ILE 58 HG22 ILE 58 1.006 4.169 4.169 386 1HD1 ILE 58 HD13 ILE 58 -0.407 3.970 3.970 387 2HD1 ILE 58 HD12 ILE 58 0.761 5.184 5.184 388 3HD1 ILE 58 HD11 ILE 58 -0.440 5.670 5.670 389 H ILE 59 HN ILE 59 -2.999 2.991 2.991 390 HA ILE 59 HA ILE 59 -5.707 2.719 2.719 391 HB ILE 59 HB ILE 59 -4.941 2.200 2.200 392 1HG1 ILE 59 HG12 ILE 59 -3.005 1.325 1.325 393 2HG1 ILE 59 HG11 ILE 59 -4.110 0.014 0.014 394 1HG2 ILE 59 HG22 ILE 59 -6.759 0.813 0.813 395 2HG2 ILE 59 HG21 ILE 59 -6.386 0.130 0.130 396 3HG2 ILE 59 HG23 ILE 59 -7.246 1.689 1.689 397 1HD1 ILE 59 HD12 ILE 59 -4.795 0.003 0.003 398 2HD1 ILE 59 HD11 ILE 59 -3.160 0.760 0.760 399 3HD1 ILE 59 HD13 ILE 59 -3.316 -0.850 -0.850 400 H VAL 60 HN VAL 60 -7.627 3.549 3.549 401 HA VAL 60 HA VAL 60 -7.302 5.645 5.645 402 HB VAL 60 HB VAL 60 -9.011 5.995 5.995 403 1HG1 VAL 60 HG13 VAL 60 -8.118 8.002 8.002 404 2HG1 VAL 60 HG12 VAL 60 -9.159 8.362 8.362 405 3HG1 VAL 60 HG11 VAL 60 -9.766 7.257 7.257 406 1HG2 VAL 60 HG21 VAL 60 -6.215 7.198 7.198 407 2HG2 VAL 60 HG23 VAL 60 -6.692 6.039 6.039 408 3HG2 VAL 60 HG22 VAL 60 -7.372 7.692 7.692 409 H GLU 61 HN GLU 61 -9.904 5.550 5.550 410 HA GLU 61 HA GLU 61 -11.518 3.906 3.906 411 1HB GLU 61 HB2 GLU 61 -10.478 2.009 2.009 412 2HB GLU 61 HB1 GLU 61 -10.566 2.741 2.741 413 1HG GLU 61 HG2 GLU 61 -13.095 2.482 2.482 414 2HG GLU 61 HG1 GLU 61 -12.922 1.845 1.845 415 H GLY 62 HN GLY 62 -13.656 4.237 4.237 416 1HA GLY 62 HA2 GLY 62 -14.673 6.017 6.017 417 2HA GLY 62 HA1 GLY 62 -13.546 7.074 7.074 418 H GLU 63 HN GLU 63 -13.311 5.722 5.722 419 HA GLU 63 HA GLU 63 -16.053 5.276 5.276 420 1HB GLU 63 HB2 GLU 63 -14.258 6.944 6.944 421 2HB GLU 63 HB1 GLU 63 -13.681 5.462 5.462 422 1HG GLU 63 HG2 GLU 63 -16.168 5.022 5.022 423 2HG GLU 63 HG1 GLU 63 -16.534 6.672 6.672 424 H LYS 64 HN LYS 64 -14.297 3.715 3.715 425 HA LYS 64 HA LYS 64 -13.567 1.364 1.364 426 1HB LYS 64 HB2 LYS 64 -16.267 1.294 1.294 427 2HB LYS 64 HB1 LYS 64 -16.087 1.301 1.301 428 1HG LYS 64 HG2 LYS 64 -16.483 -0.964 -0.964 429 2HG LYS 64 HG1 LYS 64 -14.847 -0.884 -0.884 430 1HD LYS 64 HD2 LYS 64 -14.863 -2.253 -2.253 431 2HD LYS 64 HD1 LYS 64 -13.832 -0.811 -0.811 432 1HE LYS 64 HE2 LYS 64 -15.178 -1.301 -1.301 433 2HE LYS 64 HE1 LYS 64 -15.639 0.303 0.303 434 1HZ LYS 64 HZ2 LYS 64 -17.536 -0.761 -0.761 435 2HZ LYS 64 HZ1 LYS 64 -17.103 -2.261 -2.261 436 3HZ LYS 64 HZ3 LYS 64 -17.542 -0.969 -0.969 437 H CYS 65 HN CYS 65 -13.337 0.101 0.101 438 HA CYS 65 HA CYS 65 -11.648 2.035 2.035 439 1HB CYS 65 HB2 CYS 65 -10.894 -0.309 -0.309 440 2HB CYS 65 HB1 CYS 65 -12.268 -0.906 -0.906 441 H HIS 66 HN HIS 66 -11.824 2.904 2.904 442 HA HIS 66 HA HIS 66 -14.028 2.073 2.073 443 1HB HIS 66 HB2 HIS 66 -14.816 4.381 4.381 444 2HB HIS 66 HB1 HIS 66 -15.119 4.026 4.026 445 HD1 HIS 66 HD1 HIS 66 -13.018 5.009 5.009 446 HD2 HIS 66 HD2 HIS 66 -13.563 6.779 6.779 447 HE1 HIS 66 HE1 HIS 66 -11.874 7.264 7.264 448 HE2 HIS 66 HE2 HIS 66 -12.203 8.289 8.289 449 H SER 67 HN SER 67 -13.321 2.999 2.999 450 HA SER 67 HA SER 67 -11.106 4.472 4.472 451 1HB SER 67 HB2 SER 67 -10.732 1.378 1.378 452 2HB SER 67 HB1 SER 67 -9.709 2.530 2.530 453 HG SER 67 HG SER 67 -10.031 2.754 2.754 454 1HN NH2 68 H1 NH2 68 -10.952 3.889 3.889 455 2HN NH2 68 H2 NH2 68 -12.504 3.503 3.503 Start of MODEL 2 1 1H VAL 1 HT1 VAL 1 6.756 11.642 11.642 2 2H VAL 1 HT3 VAL 1 8.085 10.787 10.787 3 3H VAL 1 HT2 VAL 1 8.287 11.814 11.814 4 HA VAL 1 HA VAL 1 6.896 10.467 10.467 5 HB VAL 1 HB VAL 1 8.328 8.432 8.432 6 1HG1 VAL 1 HG11 VAL 1 9.052 10.622 10.622 7 2HG1 VAL 1 HG13 VAL 1 9.919 11.027 11.027 8 3HG1 VAL 1 HG12 VAL 1 10.459 9.627 9.627 9 1HG2 VAL 1 HG21 VAL 1 8.643 7.957 7.957 10 2HG2 VAL 1 HG23 VAL 1 10.193 8.024 8.024 11 3HG2 VAL 1 HG22 VAL 1 9.697 9.415 9.415 12 H ARG 2 HN ARG 2 5.697 8.394 8.394 13 HA ARG 2 HA ARG 2 4.275 7.683 7.683 14 1HB ARG 2 HB2 ARG 2 3.940 6.480 6.480 15 2HB ARG 2 HB1 ARG 2 2.986 6.047 6.047 16 1HG ARG 2 HG2 ARG 2 1.550 7.359 7.359 17 2HG ARG 2 HG1 ARG 2 2.192 8.506 8.506 18 1HD ARG 2 HD2 ARG 2 3.490 9.701 9.701 19 2HD ARG 2 HD1 ARG 2 3.286 8.346 8.346 20 HE ARG 2 HE ARG 2 1.074 8.982 8.982 21 1HH1 ARG 2 HH21 ARG 2 2.201 10.812 10.812 22 2HH1 ARG 2 HH22 ARG 2 0.778 11.797 11.797 23 1HH2 ARG 2 HH11 ARG 2 -0.737 10.433 10.433 24 2HH2 ARG 2 HH12 ARG 2 -0.916 11.562 11.562 25 H ASP 3 HN ASP 3 4.177 5.379 5.379 26 HA ASP 3 HA ASP 3 5.709 3.528 3.528 27 1HB ASP 3 HB2 ASP 3 5.317 3.300 3.300 28 2HB ASP 3 HB1 ASP 3 6.068 2.081 2.081 29 H GLY 4 HN GLY 4 3.851 2.171 2.171 30 1HA GLY 4 HA2 GLY 4 1.466 2.380 2.380 31 2HA GLY 4 HA1 GLY 4 1.495 3.419 3.419 32 H TYR 5 HN TYR 5 -0.371 1.547 1.547 33 HA TYR 5 HA TYR 5 0.715 -0.784 -0.784 34 1HB TYR 5 HB2 TYR 5 -2.149 0.159 0.159 35 2HB TYR 5 HB1 TYR 5 -1.779 -1.220 -1.220 36 HD1 TYR 5 HD2 TYR 5 -1.517 -0.041 -0.041 37 HD2 TYR 5 HD1 TYR 5 -1.031 -3.288 -3.288 38 HE1 TYR 5 HE2 TYR 5 -1.498 -1.643 -1.643 39 HE2 TYR 5 HE1 TYR 5 -1.052 -4.885 -4.885 40 HH TYR 5 HH TYR 5 -2.084 -4.998 -4.998 41 H ILE 6 HN ILE 6 0.966 -0.667 -0.667 42 HA ILE 6 HA ILE 6 0.080 1.874 1.874 43 HB ILE 6 HB ILE 6 2.444 1.439 1.439 44 1HG1 ILE 6 HG12 ILE 6 0.966 1.528 1.528 45 2HG1 ILE 6 HG11 ILE 6 1.087 2.903 2.903 46 1HG2 ILE 6 HG21 ILE 6 2.406 -1.024 -1.024 47 2HG2 ILE 6 HG23 ILE 6 1.477 -0.875 -0.875 48 3HG2 ILE 6 HG22 ILE 6 3.166 -0.289 -0.289 49 1HD1 ILE 6 HD11 ILE 6 3.585 2.886 2.886 50 2HD1 ILE 6 HD13 ILE 6 3.464 1.545 1.545 51 3HD1 ILE 6 HD12 ILE 6 2.743 3.149 3.149 52 H ALA 7 HN ALA 7 -0.934 1.909 1.909 53 HA ALA 7 HA ALA 7 -2.767 -0.270 -0.270 54 1HB ALA 7 HB1 ALA 7 -3.676 1.423 1.423 55 2HB ALA 7 HB3 ALA 7 -3.470 2.704 2.704 56 3HB ALA 7 HB2 ALA 7 -4.655 1.392 1.392 57 H GLN 8 HN GLN 8 -4.468 1.441 1.441 58 HA GLN 8 HA GLN 8 -2.861 2.787 2.787 59 1HB GLN 8 HB2 GLN 8 -5.790 1.762 1.762 60 2HB GLN 8 HB1 GLN 8 -4.921 2.724 2.724 61 1HG GLN 8 HG2 GLN 8 -3.263 0.868 0.868 62 2HG GLN 8 HG1 GLN 8 -4.165 -0.138 -0.138 63 1HE2 GLN 8 HE21 GLN 8 -6.533 -1.211 -1.211 64 2HE2 GLN 8 HE22 GLN 8 -5.888 -1.374 -1.374 65 HA PRO 9 HA PRO 9 -4.011 5.604 5.604 66 1HB PRO 9 HB2 PRO 9 -4.122 8.122 8.122 67 2HB PRO 9 HB1 PRO 9 -2.626 7.129 7.129 68 1HG PRO 9 HG1 PRO 9 -4.531 7.209 7.209 69 2HG PRO 9 HG2 PRO 9 -2.723 7.384 7.384 70 1HD PRO 9 HD1 PRO 9 -3.911 4.956 4.956 71 2HD PRO 9 HD2 PRO 9 -2.440 5.018 5.018 72 H GLU 10 HN GLU 10 -6.686 5.254 5.254 73 HA GLU 10 HA GLU 10 -8.239 7.288 7.288 74 1HB GLU 10 HB2 GLU 10 -9.015 5.289 5.289 75 2HB GLU 10 HB1 GLU 10 -9.971 6.704 6.704 76 1HG GLU 10 HG2 GLU 10 -7.240 6.761 6.761 77 2HG GLU 10 HG1 GLU 10 -8.843 7.196 7.196 78 H ASN 11 HN ASN 11 -7.475 5.805 5.805 79 HA ASN 11 HA ASN 11 -8.156 4.993 4.993 80 1HB ASN 11 HB2 ASN 11 -10.360 6.286 6.286 81 2HB ASN 11 HB1 ASN 11 -11.077 4.650 4.650 82 1HD2 ASN 11 HD21 ASN 11 -10.727 4.326 4.326 83 2HD2 ASN 11 HD22 ASN 11 -11.157 3.501 3.501 84 H CYS 12 HN CYS 12 -6.990 3.150 3.150 85 HA CYS 12 HA CYS 12 -8.796 0.808 0.808 86 1HB CYS 12 HB2 CYS 12 -7.341 2.044 2.044 87 2HB CYS 12 HB1 CYS 12 -6.515 0.535 0.535 88 H VAL 13 HN VAL 13 -6.817 -1.159 -1.159 89 HA VAL 13 HA VAL 13 -4.672 -0.993 -0.993 90 HB VAL 13 HB VAL 13 -4.815 -3.510 -3.510 91 1HG1 VAL 13 HG11 VAL 13 -6.810 -1.643 -1.643 92 2HG1 VAL 13 HG13 VAL 13 -6.517 -3.354 -3.354 93 3HG1 VAL 13 HG12 VAL 13 -5.184 -2.171 -2.171 94 1HG2 VAL 13 HG23 VAL 13 -6.569 -4.021 -4.021 95 2HG2 VAL 13 HG22 VAL 13 -6.962 -4.650 -4.650 96 3HG2 VAL 13 HG21 VAL 13 -7.802 -3.167 -3.167 97 H TYR 14 HN TYR 14 -3.227 -2.908 -2.908 98 HA TYR 14 HA TYR 14 -3.710 -3.218 -3.218 99 1HB TYR 14 HB2 TYR 14 -1.138 -2.908 -2.908 100 2HB TYR 14 HB1 TYR 14 -1.102 -4.009 -4.009 101 HD1 TYR 14 HD2 TYR 14 -2.535 -2.305 -2.305 102 HD2 TYR 14 HD1 TYR 14 0.556 -1.535 -1.535 103 HE1 TYR 14 HE2 TYR 14 -1.538 -0.640 -0.640 104 HE2 TYR 14 HE1 TYR 14 1.551 0.143 0.143 105 HH TYR 14 HH TYR 14 1.514 1.038 1.038 106 H HIS 15 HN HIS 15 -3.286 -5.722 -5.722 107 HA HIS 15 HA HIS 15 -3.488 -7.029 -7.029 108 1HB HIS 15 HB2 HIS 15 -4.057 -7.998 -7.998 109 2HB HIS 15 HB1 HIS 15 -3.753 -9.134 -9.134 110 HD1 HIS 15 HD1 HIS 15 -6.218 -6.271 -6.271 111 HD2 HIS 15 HD2 HIS 15 -5.936 -9.837 -9.837 112 HE1 HIS 15 HE1 HIS 15 -8.466 -6.659 -6.659 113 HE2 HIS 15 HE2 HIS 15 -8.265 -8.833 -8.833 114 H CYS 16 HN CYS 16 -1.743 -8.459 -8.459 115 HA CYS 16 HA CYS 16 0.728 -7.757 -7.757 116 1HB CYS 16 HB2 CYS 16 0.456 -7.601 -7.601 117 2HB CYS 16 HB1 CYS 16 0.215 -9.367 -9.367 118 H PHE 17 HN PHE 17 2.281 -9.641 -9.641 119 HA PHE 17 HA PHE 17 0.902 -12.117 -12.117 120 1HB PHE 17 HB2 PHE 17 3.606 -10.884 -10.884 121 2HB PHE 17 HB1 PHE 17 2.985 -12.515 -12.515 122 HD1 PHE 17 HD2 PHE 17 0.922 -12.694 -12.694 123 HD2 PHE 17 HD1 PHE 17 2.656 -8.860 -8.860 124 HE1 PHE 17 HE2 PHE 17 -0.398 -11.659 -11.659 125 HE2 PHE 17 HE1 PHE 17 1.337 -7.834 -7.834 126 HZ PHE 17 HZ PHE 17 -0.211 -9.225 -9.225 127 HA PRO 18 HA PRO 18 2.796 -11.948 -11.948 128 1HB PRO 18 HB2 PRO 18 2.132 -14.608 -14.608 129 2HB PRO 18 HB1 PRO 18 1.216 -13.074 -13.074 130 1HG PRO 18 HG1 PRO 18 0.841 -15.238 -15.238 131 2HG PRO 18 HG2 PRO 18 -0.432 -14.232 -14.232 132 1HD PRO 18 HD1 PRO 18 0.392 -13.748 -13.748 133 2HD PRO 18 HD2 PRO 18 0.023 -12.363 -12.363 134 H GLY 19 HN GLY 19 4.968 -11.880 -11.880 135 1HA GLY 19 HA2 GLY 19 6.775 -13.803 -13.803 136 2HA GLY 19 HA1 GLY 19 6.475 -13.757 -13.757 137 H SER 20 HN SER 20 5.539 -11.338 -11.338 138 HA SER 20 HA SER 20 5.413 -9.225 -9.225 139 1HB SER 20 HB2 SER 20 8.440 -9.110 -9.110 140 2HB SER 20 HB1 SER 20 7.241 -7.774 -7.774 141 HG SER 20 HG SER 20 7.496 -10.236 -10.236 142 H SER 21 HN SER 21 7.825 -10.827 -10.827 143 HA SER 21 HA SER 21 9.184 -9.042 -9.042 144 1HB SER 21 HB2 SER 21 7.886 -11.203 -11.203 145 2HB SER 21 HB1 SER 21 9.601 -10.632 -10.632 146 HG SER 21 HG SER 21 9.392 -12.585 -12.585 147 H GLY 22 HN GLY 22 5.928 -9.773 -9.773 148 1HA GLY 22 HA2 GLY 22 6.294 -7.966 -7.966 149 2HA GLY 22 HA1 GLY 22 4.754 -8.717 -8.717 150 H CYS 23 HN CYS 23 4.819 -7.615 -7.615 151 HA CYS 23 HA CYS 23 3.672 -5.078 -5.078 152 1HB CYS 23 HB2 CYS 23 2.520 -6.868 -6.868 153 2HB CYS 23 HB1 CYS 23 3.469 -6.042 -6.042 154 H ASP 24 HN ASP 24 6.334 -6.440 -6.440 155 HA ASP 24 HA ASP 24 7.155 -4.011 -4.011 156 1HB ASP 24 HB2 ASP 24 8.045 -6.286 -6.286 157 2HB ASP 24 HB1 ASP 24 8.957 -6.354 -6.354 158 H THR 25 HN THR 25 7.639 -5.492 -5.492 159 HA THR 25 HA THR 25 9.439 -3.512 -3.512 160 HB THR 25 HB THR 25 7.424 -5.086 -5.086 161 HG1 THR 25 HG1 THR 25 8.791 -6.490 -6.490 162 1HG2 THR 25 HG21 THR 25 10.108 -3.735 -3.735 163 2HG2 THR 25 HG23 THR 25 9.084 -4.740 -4.740 164 3HG2 THR 25 HG22 THR 25 8.475 -3.158 -3.158 165 H LEU 26 HN LEU 26 5.831 -3.637 -3.637 166 HA LEU 26 HA LEU 26 5.402 -1.243 -1.243 167 1HB LEU 26 HB2 LEU 26 3.687 -2.431 -2.431 168 2HB LEU 26 HB1 LEU 26 3.202 -1.119 -1.119 169 HG LEU 26 HG LEU 26 3.777 -4.040 -4.040 170 1HD1 LEU 26 HD11 LEU 26 1.596 -3.632 -3.632 171 2HD1 LEU 26 HD13 LEU 26 1.155 -2.431 -2.431 172 3HD1 LEU 26 HD12 LEU 26 1.382 -4.160 -4.160 173 1HD2 LEU 26 HD23 LEU 26 2.964 -1.710 -1.710 174 2HD2 LEU 26 HD22 LEU 26 4.530 -2.603 -2.603 175 3HD2 LEU 26 HD21 LEU 26 3.011 -3.455 -3.455 176 H CYS 27 HN CYS 27 5.908 -1.981 -1.981 177 HA CYS 27 HA CYS 27 5.684 0.567 0.567 178 1HB CYS 27 HB2 CYS 27 5.903 -1.599 -1.599 179 2HB CYS 27 HB1 CYS 27 7.641 -1.621 -1.621 180 H LYS 28 HN LYS 28 8.587 -1.037 -1.037 181 HA LYS 28 HA LYS 28 10.352 1.058 1.058 182 1HB LYS 28 HB2 LYS 28 10.492 -0.810 -0.810 183 2HB LYS 28 HB1 LYS 28 11.827 0.240 0.240 184 1HG LYS 28 HG2 LYS 28 10.652 -2.123 -2.123 185 2HG LYS 28 HG1 LYS 28 12.040 -2.187 -2.187 186 1HD LYS 28 HD2 LYS 28 13.022 -2.169 -2.169 187 2HD LYS 28 HD1 LYS 28 13.263 -0.491 -0.491 188 1HE LYS 28 HE2 LYS 28 12.572 -1.158 -1.158 189 2HE LYS 28 HE1 LYS 28 12.016 0.385 0.385 190 1HZ LYS 28 HZ2 LYS 28 10.379 -2.081 -2.081 191 2HZ LYS 28 HZ1 LYS 28 10.354 -1.025 -1.025 192 3HZ LYS 28 HZ3 LYS 28 9.918 -0.461 -0.461 193 H GLU 29 HN GLU 29 8.405 0.462 0.462 194 HA GLU 29 HA GLU 29 9.543 2.691 2.691 195 1HB GLU 29 HB2 GLU 29 7.821 2.414 2.414 196 2HB GLU 29 HB1 GLU 29 8.620 0.865 0.865 197 1HG GLU 29 HG2 GLU 29 6.663 0.297 0.297 198 2HG GLU 29 HG1 GLU 29 5.837 1.814 1.814 199 H LYS 30 HN LYS 30 6.921 2.527 2.527 200 HA LYS 30 HA LYS 30 6.043 5.233 5.233 201 1HB LYS 30 HB2 LYS 30 4.947 3.138 3.138 202 2HB LYS 30 HB1 LYS 30 4.375 4.843 4.843 203 1HG LYS 30 HG2 LYS 30 4.113 2.938 2.938 204 2HG LYS 30 HG1 LYS 30 2.833 3.401 3.401 205 1HD LYS 30 HD2 LYS 30 3.357 5.893 5.893 206 2HD LYS 30 HD1 LYS 30 4.222 5.153 5.153 207 1HE LYS 30 HE2 LYS 30 1.976 5.736 5.736 208 2HE LYS 30 HE1 LYS 30 2.038 3.931 3.931 209 1HZ LYS 30 HZ2 LYS 30 0.990 4.142 4.142 210 2HZ LYS 30 HZ1 LYS 30 0.877 5.824 5.824 211 3HZ LYS 30 HZ3 LYS 30 0.039 4.786 4.786 212 H GLY 31 HN GLY 31 8.623 4.054 4.054 213 1HA GLY 31 HA2 GLY 31 10.089 5.235 5.235 214 2HA GLY 31 HA1 GLY 31 8.915 6.606 6.606 215 H GLY 32 HN GLY 32 8.334 3.247 3.247 216 1HA GLY 32 HA2 GLY 32 8.571 4.239 4.239 217 2HA GLY 32 HA1 GLY 32 7.827 2.698 2.698 218 H THR 33 HN THR 33 10.293 3.253 3.253 219 HA THR 33 HA THR 33 12.457 2.743 2.743 220 HB THR 33 HB THR 33 12.564 3.918 3.918 221 HG1 THR 33 HG1 THR 33 11.226 5.278 5.278 222 1HG2 THR 33 HG21 THR 33 14.460 4.141 4.141 223 2HG2 THR 33 HG23 THR 33 14.672 4.976 4.976 224 3HG2 THR 33 HG22 THR 33 14.775 3.186 3.186 225 H SER 34 HN SER 34 10.506 1.020 1.020 226 HA SER 34 HA SER 34 12.024 -1.213 -1.213 227 1HB SER 34 HB2 SER 34 11.763 -0.399 -0.399 228 2HB SER 34 HB1 SER 34 12.247 -2.034 -2.034 229 HG SER 34 HG SER 34 13.667 0.135 0.135 230 H GLY 35 HN GLY 35 10.223 -3.044 -3.044 231 1HA GLY 35 HA2 GLY 35 7.878 -1.891 -1.891 232 2HA GLY 35 HA1 GLY 35 7.821 -2.341 -2.341 233 H HIS 36 HN HIS 36 6.213 -4.083 -4.083 234 HA HIS 36 HA HIS 36 7.257 -6.499 -6.499 235 1HB HIS 36 HB2 HIS 36 6.638 -7.332 -7.332 236 2HB HIS 36 HB1 HIS 36 8.201 -6.490 -6.490 237 HD1 HIS 36 HD1 HIS 36 4.670 -5.720 -5.720 238 HD2 HIS 36 HD2 HIS 36 8.675 -4.592 -4.592 239 HE1 HIS 36 HE1 HIS 36 4.753 -4.213 -4.213 240 HE2 HIS 36 HE2 HIS 36 7.190 -3.606 -3.606 241 H CYS 37 HN CYS 37 4.704 -7.220 -7.220 242 HA CYS 37 HA CYS 37 2.727 -5.599 -5.599 243 1HB CYS 37 HB2 CYS 37 2.970 -8.633 -8.633 244 2HB CYS 37 HB1 CYS 37 1.488 -7.668 -7.668 245 H GLY 38 HN GLY 38 0.528 -7.069 -7.069 246 1HA GLY 38 HA2 GLY 38 0.861 -8.376 -8.376 247 2HA GLY 38 HA1 GLY 38 0.582 -6.583 -6.583 248 H PHE 39 HN PHE 39 -1.702 -7.295 -7.295 249 HA PHE 39 HA PHE 39 -3.425 -7.654 -7.654 250 1HB PHE 39 HB2 PHE 39 -3.157 -9.787 -9.787 251 2HB PHE 39 HB1 PHE 39 -4.028 -8.779 -8.779 252 HD1 PHE 39 HD1 PHE 39 -4.200 -10.596 -10.596 253 HD2 PHE 39 HD2 PHE 39 -6.417 -8.253 -8.253 254 HE1 PHE 39 HE1 PHE 39 -6.319 -11.397 -11.397 255 HE2 PHE 39 HE2 PHE 39 -8.535 -9.050 -9.050 256 HZ PHE 39 HZ PHE 39 -8.492 -10.626 -10.626 257 H LYS 40 HN LYS 40 -5.334 -6.215 -6.215 258 HA LYS 40 HA LYS 40 -5.171 -4.630 -4.630 259 1HB LYS 40 HB2 LYS 40 -4.255 -3.296 -3.296 260 2HB LYS 40 HB1 LYS 40 -5.825 -3.470 -3.470 261 1HG LYS 40 HG2 LYS 40 -5.520 -2.270 -2.270 262 2HG LYS 40 HG1 LYS 40 -5.262 -1.273 -1.273 263 1HD LYS 40 HD2 LYS 40 -7.907 -2.721 -2.721 264 2HD LYS 40 HD1 LYS 40 -7.553 -1.045 -1.045 265 1HE LYS 40 HE2 LYS 40 -7.336 -0.295 -0.295 266 2HE LYS 40 HE1 LYS 40 -7.432 -1.987 -1.987 267 1HZ LYS 40 HZ2 LYS 40 -9.588 -0.724 -0.724 268 2HZ LYS 40 HZ1 LYS 40 -9.503 -0.670 -0.670 269 3HZ LYS 40 HZ3 LYS 40 -9.636 -2.162 -2.162 270 H VAL 41 HN VAL 41 -6.943 -5.435 -5.435 271 HA VAL 41 HA VAL 41 -8.943 -6.796 -6.796 272 HB VAL 41 HB VAL 41 -9.450 -5.956 -5.956 273 1HG1 VAL 41 HG11 VAL 41 -11.055 -7.424 -7.424 274 2HG1 VAL 41 HG13 VAL 41 -9.731 -8.624 -8.624 275 3HG1 VAL 41 HG12 VAL 41 -10.318 -8.291 -8.291 276 1HG2 VAL 41 HG21 VAL 41 -7.208 -7.914 -7.914 277 2HG2 VAL 41 HG23 VAL 41 -7.061 -6.419 -6.419 278 3HG2 VAL 41 HG22 VAL 41 -7.960 -7.842 -7.842 279 H GLY 42 HN GLY 42 -10.858 -5.888 -5.888 280 1HA GLY 42 HA2 GLY 42 -12.548 -4.121 -4.121 281 2HA GLY 42 HA1 GLY 42 -11.117 -3.002 -3.002 282 H HIS 43 HN HIS 43 -9.582 -4.386 -4.386 283 HA HIS 43 HA HIS 43 -11.403 -4.288 -4.288 284 1HB HIS 43 HB2 HIS 43 -8.486 -3.389 -3.389 285 2HB HIS 43 HB1 HIS 43 -9.292 -3.780 -3.780 286 HD1 HIS 43 HD1 HIS 43 -8.341 -1.182 -1.182 287 HD2 HIS 43 HD2 HIS 43 -11.987 -1.803 -1.803 288 HE1 HIS 43 HE1 HIS 43 -9.542 1.006 1.006 289 HE2 HIS 43 HE2 HIS 43 -11.782 0.598 0.598 290 H GLY 44 HN GLY 44 -8.001 -5.518 -5.518 291 1HA GLY 44 HA2 GLY 44 -8.604 -8.091 -8.091 292 2HA GLY 44 HA1 GLY 44 -8.532 -7.729 -7.729 293 H LEU 45 HN LEU 45 -6.617 -8.792 -8.792 294 HA LEU 45 HA LEU 45 -4.223 -8.530 -8.530 295 1HB LEU 45 HB2 LEU 45 -4.914 -10.417 -10.417 296 2HB LEU 45 HB1 LEU 45 -4.849 -9.232 -9.232 297 HG LEU 45 HG LEU 45 -2.365 -8.987 -8.987 298 1HD1 LEU 45 HD12 LEU 45 -2.728 -11.395 -11.395 299 2HD1 LEU 45 HD11 LEU 45 -1.161 -10.759 -10.759 300 3HD1 LEU 45 HD13 LEU 45 -2.169 -9.742 -9.742 301 1HD2 LEU 45 HD21 LEU 45 -3.449 -11.812 -11.812 302 2HD2 LEU 45 HD23 LEU 45 -3.284 -10.443 -10.443 303 3HD2 LEU 45 HD22 LEU 45 -1.819 -11.197 -11.197 304 H ALA 46 HN ALA 46 -2.447 -6.923 -6.923 305 HA ALA 46 HA ALA 46 -3.173 -4.776 -4.776 306 1HB ALA 46 HB3 ALA 46 -2.773 -4.527 -4.527 307 2HB ALA 46 HB2 ALA 46 -2.769 -3.125 -3.125 308 3HB ALA 46 HB1 ALA 46 -4.254 -4.111 -4.111 309 H CYS 47 HN CYS 47 -0.971 -3.210 -3.210 310 HA CYS 47 HA CYS 47 1.250 -5.126 -5.126 311 1HB CYS 47 HB2 CYS 47 1.119 -2.818 -2.818 312 2HB CYS 47 HB1 CYS 47 2.524 -3.915 -3.915 313 H TRP 48 HN TRP 48 3.357 -3.337 -3.337 314 HA TRP 48 HA TRP 48 2.371 -1.263 -1.263 315 1HB TRP 48 HB2 TRP 48 2.398 -3.179 -3.179 316 2HB TRP 48 HB1 TRP 48 3.966 -3.728 -3.728 317 HD1 TRP 48 HD1 TRP 48 6.171 -2.236 -2.236 318 HE1 TRP 48 HE1 TRP 48 6.759 -0.932 -0.932 319 HE3 TRP 48 HE3 TRP 48 1.457 -1.859 -1.859 320 HZ2 TRP 48 HZ2 TRP 48 5.310 0.168 0.168 321 HZ3 TRP 48 HZ3 TRP 48 1.110 -0.657 -0.657 322 HH2 TRP 48 HH2 TRP 48 3.013 0.338 0.338 323 H CYS 49 HN CYS 49 4.103 0.288 0.288 324 HA CYS 49 HA CYS 49 6.549 -0.274 -0.274 325 1HB CYS 49 HB2 CYS 49 4.887 2.294 2.294 326 2HB CYS 49 HB1 CYS 49 6.640 2.204 2.204 327 H ASN 50 HN ASN 50 8.290 0.920 0.920 328 HA ASN 50 HA ASN 50 7.610 2.413 2.413 329 1HB ASN 50 HB2 ASN 50 10.081 0.694 0.694 330 2HB ASN 50 HB1 ASN 50 10.139 1.991 1.991 331 1HD2 ASN 50 HD21 ASN 50 8.370 0.198 0.198 332 2HD2 ASN 50 HD22 ASN 50 8.920 1.758 1.758 333 H ALA 51 HN ALA 51 8.107 4.540 4.540 334 HA ALA 51 HA ALA 51 8.935 6.365 6.365 335 1HB ALA 51 HB1 ALA 51 11.359 4.886 4.886 336 2HB ALA 51 HB3 ALA 51 11.223 6.677 6.677 337 3HB ALA 51 HB2 ALA 51 11.193 5.668 5.668 338 H LEU 52 HN LEU 52 7.019 6.347 6.347 339 HA LEU 52 HA LEU 52 7.594 6.737 6.737 340 1HB LEU 52 HB2 LEU 52 4.945 6.525 6.525 341 2HB LEU 52 HB1 LEU 52 5.002 7.271 7.271 342 HG LEU 52 HG LEU 52 5.991 4.425 4.425 343 1HD1 LEU 52 HD11 LEU 52 3.632 4.615 4.615 344 2HD1 LEU 52 HD13 LEU 52 3.133 5.314 5.314 345 3HD1 LEU 52 HD12 LEU 52 3.730 3.616 3.616 346 1HD2 LEU 52 HD23 LEU 52 6.572 5.671 5.671 347 2HD2 LEU 52 HD22 LEU 52 5.652 4.157 4.157 348 3HD2 LEU 52 HD21 LEU 52 4.846 5.754 5.754 349 HA PRO 53 HA PRO 53 7.438 10.897 10.897 350 1HB PRO 53 HB2 PRO 53 7.270 12.455 12.455 351 2HB PRO 53 HB1 PRO 53 8.768 11.558 11.558 352 1HG PRO 53 HG1 PRO 53 6.660 10.724 10.724 353 2HG PRO 53 HG2 PRO 53 8.465 10.641 10.641 354 1HD PRO 53 HD1 PRO 53 6.803 8.477 8.477 355 2HD PRO 53 HD2 PRO 53 8.541 8.634 8.634 356 H ASP 54 HN ASP 54 5.886 12.870 12.870 357 HA ASP 54 HA ASP 54 3.418 11.588 11.588 358 1HB ASP 54 HB2 ASP 54 4.307 14.500 14.500 359 2HB ASP 54 HB1 ASP 54 2.810 13.786 13.786 360 H ASN 55 HN ASN 55 4.398 12.693 12.693 361 HA ASN 55 HA ASN 55 1.861 13.972 13.972 362 1HB ASN 55 HB2 ASN 55 2.855 14.233 14.233 363 2HB ASN 55 HB1 ASN 55 3.855 14.996 14.996 364 1HD2 ASN 55 HD21 ASN 55 5.435 11.930 11.930 365 2HD2 ASN 55 HD22 ASN 55 3.759 12.362 12.362 366 H VAL 56 HN VAL 56 2.862 10.849 10.849 367 HA VAL 56 HA VAL 56 1.490 9.747 9.747 368 HB VAL 56 HB VAL 56 2.805 8.186 8.186 369 1HG1 VAL 56 HG13 VAL 56 2.076 7.566 7.566 370 2HG1 VAL 56 HG12 VAL 56 3.049 6.484 6.484 371 3HG1 VAL 56 HG11 VAL 56 1.350 6.818 6.818 372 1HG2 VAL 56 HG23 VAL 56 4.050 9.437 9.437 373 2HG2 VAL 56 HG22 VAL 56 4.533 9.751 9.751 374 3HG2 VAL 56 HG21 VAL 56 4.825 8.144 8.144 375 H GLY 57 HN GLY 57 -0.294 7.935 7.935 376 1HA GLY 57 HA2 GLY 57 -1.642 8.608 8.608 377 2HA GLY 57 HA1 GLY 57 -2.501 8.869 8.869 378 H ILE 58 HN ILE 58 -3.072 6.585 6.585 379 HA ILE 58 HA ILE 58 -1.928 4.276 4.276 380 HB ILE 58 HB ILE 58 -0.916 3.573 3.573 381 1HG1 ILE 58 HG12 ILE 58 -0.972 6.583 6.583 382 2HG1 ILE 58 HG11 ILE 58 -2.108 5.395 5.395 383 1HG2 ILE 58 HG22 ILE 58 0.362 4.503 4.503 384 2HG2 ILE 58 HG21 ILE 58 0.528 6.028 6.028 385 3HG2 ILE 58 HG23 ILE 58 1.199 4.497 4.497 386 1HD1 ILE 58 HD13 ILE 58 -0.172 4.038 4.038 387 2HD1 ILE 58 HD12 ILE 58 0.963 5.310 5.310 388 3HD1 ILE 58 HD11 ILE 58 -0.221 5.716 5.716 389 H ILE 59 HN ILE 59 -2.578 2.949 2.949 390 HA ILE 59 HA ILE 59 -5.434 2.775 2.775 391 HB ILE 59 HB ILE 59 -3.460 1.923 1.923 392 1HG1 ILE 59 HG12 ILE 59 -4.543 -0.284 -0.284 393 2HG1 ILE 59 HG11 ILE 59 -5.739 0.369 0.369 394 1HG2 ILE 59 HG23 ILE 59 -6.523 2.045 2.045 395 2HG2 ILE 59 HG22 ILE 59 -5.392 1.110 1.110 396 3HG2 ILE 59 HG21 ILE 59 -5.271 2.890 2.890 397 1HD1 ILE 59 HD13 ILE 59 -2.913 0.727 0.727 398 2HD1 ILE 59 HD12 ILE 59 -3.402 -0.983 -0.983 399 3HD1 ILE 59 HD11 ILE 59 -4.373 0.079 0.079 400 H VAL 60 HN VAL 60 -6.973 4.225 4.225 401 HA VAL 60 HA VAL 60 -6.127 6.290 6.290 402 HB VAL 60 HB VAL 60 -7.587 6.501 6.501 403 1HG1 VAL 60 HG11 VAL 60 -7.367 8.634 8.634 404 2HG1 VAL 60 HG13 VAL 60 -7.929 8.923 8.923 405 3HG1 VAL 60 HG12 VAL 60 -8.876 7.838 7.838 406 1HG2 VAL 60 HG22 VAL 60 -5.021 7.859 7.859 407 2HG2 VAL 60 HG21 VAL 60 -5.142 6.610 6.610 408 3HG2 VAL 60 HG23 VAL 60 -5.845 8.240 8.240 409 H GLU 61 HN GLU 61 -7.985 6.359 6.359 410 HA GLU 61 HA GLU 61 -9.819 5.987 5.987 411 1HB GLU 61 HB2 GLU 61 -10.464 7.283 7.283 412 2HB GLU 61 HB1 GLU 61 -11.090 5.770 5.770 413 1HG GLU 61 HG2 GLU 61 -12.745 5.576 5.576 414 2HG GLU 61 HG1 GLU 61 -12.020 7.027 7.027 415 H GLY 62 HN GLY 62 -9.704 3.592 3.592 416 1HA GLY 62 HA2 GLY 62 -9.942 1.401 1.401 417 2HA GLY 62 HA1 GLY 62 -10.289 1.470 1.470 418 H GLU 63 HN GLU 63 -12.342 3.436 3.436 419 HA GLU 63 HA GLU 63 -14.509 1.856 1.856 420 1HB GLU 63 HB2 GLU 63 -14.526 4.384 4.384 421 2HB GLU 63 HB1 GLU 63 -14.674 4.288 4.288 422 1HG GLU 63 HG2 GLU 63 -16.836 2.973 2.973 423 2HG GLU 63 HG1 GLU 63 -16.676 3.140 3.140 424 H LYS 64 HN LYS 64 -13.305 2.647 2.647 425 HA LYS 64 HA LYS 64 -14.505 0.360 0.360 426 1HB LYS 64 HB2 LYS 64 -16.527 2.050 2.050 427 2HB LYS 64 HB1 LYS 64 -15.664 3.129 3.129 428 1HG LYS 64 HG2 LYS 64 -17.443 1.995 1.995 429 2HG LYS 64 HG1 LYS 64 -15.904 1.349 1.349 430 1HD LYS 64 HD2 LYS 64 -17.402 -0.477 -0.477 431 2HD LYS 64 HD1 LYS 64 -16.216 -0.691 -0.691 432 1HE LYS 64 HE2 LYS 64 -17.906 0.181 0.181 433 2HE LYS 64 HE1 LYS 64 -19.053 0.531 0.531 434 1HZ LYS 64 HZ3 LYS 64 -19.063 -1.814 -1.814 435 2HZ LYS 64 HZ2 LYS 64 -18.053 -2.147 -2.147 436 3HZ LYS 64 HZ1 LYS 64 -19.603 -1.503 -1.503 437 H CYS 65 HN CYS 65 -14.074 1.233 1.233 438 HA CYS 65 HA CYS 65 -11.733 2.900 2.900 439 1HB CYS 65 HB2 CYS 65 -10.791 0.560 0.560 440 2HB CYS 65 HB1 CYS 65 -12.039 0.133 0.133 441 H HIS 66 HN HIS 66 -11.853 3.962 3.962 442 HA HIS 66 HA HIS 66 -14.298 3.258 3.258 443 1HB HIS 66 HB2 HIS 66 -14.664 5.830 5.830 444 2HB HIS 66 HB1 HIS 66 -15.268 5.096 5.096 445 HD1 HIS 66 HD1 HIS 66 -12.189 7.065 7.065 446 HD2 HIS 66 HD2 HIS 66 -14.435 6.223 6.223 447 HE1 HIS 66 HE1 HIS 66 -11.287 8.529 8.529 448 HE2 HIS 66 HE2 HIS 66 -12.653 7.976 7.976 449 H SER 67 HN SER 67 -13.645 3.030 3.030 450 HA SER 67 HA SER 67 -11.665 4.542 4.542 451 1HB SER 67 HB2 SER 67 -10.946 1.671 1.671 452 2HB SER 67 HB1 SER 67 -10.122 2.467 2.467 453 HG SER 67 HG SER 67 -10.341 3.826 3.826 454 1HN NH2 68 H1 NH2 68 -11.637 3.139 3.139 455 2HN NH2 68 H2 NH2 68 -13.150 2.347 2.347 Start of MODEL 3 1 1H VAL 1 HT2 VAL 1 5.325 12.313 12.313 2 2H VAL 1 HT1 VAL 1 6.738 11.602 11.602 3 3H VAL 1 HT3 VAL 1 6.758 12.336 12.336 4 HA VAL 1 HA VAL 1 5.326 10.745 10.745 5 HB VAL 1 HB VAL 1 6.676 8.639 8.639 6 1HG1 VAL 1 HG12 VAL 1 7.398 10.460 10.460 7 2HG1 VAL 1 HG11 VAL 1 8.363 11.218 11.218 8 3HG1 VAL 1 HG13 VAL 1 8.804 9.586 9.586 9 1HG2 VAL 1 HG23 VAL 1 7.102 8.661 8.661 10 2HG2 VAL 1 HG22 VAL 1 8.623 8.546 8.546 11 3HG2 VAL 1 HG21 VAL 1 8.165 10.112 10.112 12 H ARG 2 HN ARG 2 4.797 8.061 8.061 13 HA ARG 2 HA ARG 2 3.626 8.010 8.010 14 1HB ARG 2 HB2 ARG 2 1.722 6.576 6.576 15 2HB ARG 2 HB1 ARG 2 1.512 8.304 8.304 16 1HG ARG 2 HG2 ARG 2 2.941 6.636 6.636 17 2HG ARG 2 HG1 ARG 2 1.228 6.240 6.240 18 1HD ARG 2 HD2 ARG 2 2.146 9.135 9.135 19 2HD ARG 2 HD1 ARG 2 1.749 7.934 7.934 20 HE ARG 2 HE ARG 2 -0.530 7.872 7.872 21 1HH1 ARG 2 HH11 ARG 2 1.268 10.319 10.319 22 2HH1 ARG 2 HH12 ARG 2 -0.148 11.250 11.250 23 1HH2 ARG 2 HH21 ARG 2 -2.388 9.118 9.118 24 2HH2 ARG 2 HH22 ARG 2 -2.248 10.544 10.544 25 H ASP 3 HN ASP 3 3.412 5.338 5.338 26 HA ASP 3 HA ASP 3 5.121 3.982 3.982 27 1HB ASP 3 HB2 ASP 3 5.142 3.577 3.577 28 2HB ASP 3 HB1 ASP 3 5.966 2.519 2.519 29 H GLY 4 HN GLY 4 3.681 2.056 2.056 30 1HA GLY 4 HA2 GLY 4 1.509 1.699 1.699 31 2HA GLY 4 HA1 GLY 4 1.084 2.623 2.623 32 H TYR 5 HN TYR 5 -0.232 0.388 0.388 33 HA TYR 5 HA TYR 5 1.059 -1.540 -1.540 34 1HB TYR 5 HB2 TYR 5 -1.792 -1.089 -1.089 35 2HB TYR 5 HB1 TYR 5 -1.499 -2.196 -2.196 36 HD1 TYR 5 HD1 TYR 5 -0.067 -4.186 -4.186 37 HD2 TYR 5 HD2 TYR 5 -1.177 -1.745 -1.745 38 HE1 TYR 5 HE1 TYR 5 0.488 -6.018 -6.018 39 HE2 TYR 5 HE2 TYR 5 -0.638 -3.597 -3.597 40 HH TYR 5 HH TYR 5 0.019 -5.791 -5.791 41 H ILE 6 HN ILE 6 0.933 -1.157 -1.157 42 HA ILE 6 HA ILE 6 -0.165 1.504 1.504 43 HB ILE 6 HB ILE 6 2.144 1.231 1.231 44 1HG1 ILE 6 HG12 ILE 6 -0.003 1.771 1.771 45 2HG1 ILE 6 HG11 ILE 6 0.754 2.941 2.941 46 1HG2 ILE 6 HG23 ILE 6 2.149 -1.122 -1.122 47 2HG2 ILE 6 HG22 ILE 6 0.975 -0.857 -0.857 48 3HG2 ILE 6 HG21 ILE 6 2.636 -0.185 -0.185 49 1HD1 ILE 6 HD13 ILE 6 3.019 2.352 2.352 50 2HD1 ILE 6 HD12 ILE 6 2.051 1.497 1.497 51 3HD1 ILE 6 HD11 ILE 6 1.828 3.266 3.266 52 H ALA 7 HN ALA 7 -1.791 1.754 1.754 53 HA ALA 7 HA ALA 7 -3.454 -0.502 -0.502 54 1HB ALA 7 HB1 ALA 7 -3.977 2.555 2.555 55 2HB ALA 7 HB3 ALA 7 -5.227 1.303 1.303 56 3HB ALA 7 HB2 ALA 7 -4.491 1.397 1.397 57 H GLN 8 HN GLN 8 -4.720 1.597 1.597 58 HA GLN 8 HA GLN 8 -2.839 1.571 1.571 59 1HB GLN 8 HB2 GLN 8 -5.943 1.429 1.429 60 2HB GLN 8 HB1 GLN 8 -4.954 1.770 1.770 61 1HG GLN 8 HG2 GLN 8 -3.982 -0.474 -0.474 62 2HG GLN 8 HG1 GLN 8 -4.634 -0.814 -0.814 63 1HE2 GLN 8 HE21 GLN 8 -7.608 -2.189 -2.189 64 2HE2 GLN 8 HE22 GLN 8 -6.434 -2.118 -2.118 65 HA PRO 9 HA PRO 9 -2.524 5.111 5.111 66 1HB PRO 9 HB2 PRO 9 -2.096 7.155 7.155 67 2HB PRO 9 HB1 PRO 9 -1.012 5.738 5.738 68 1HG PRO 9 HG1 PRO 9 -3.232 5.985 5.985 69 2HG PRO 9 HG2 PRO 9 -1.520 5.439 5.439 70 1HD PRO 9 HD1 PRO 9 -3.547 3.613 3.613 71 2HD PRO 9 HD2 PRO 9 -1.945 3.350 3.350 72 H GLU 10 HN GLU 10 -5.546 4.955 4.955 73 HA GLU 10 HA GLU 10 -6.494 7.654 7.654 74 1HB GLU 10 HB2 GLU 10 -7.925 5.014 5.014 75 2HB GLU 10 HB1 GLU 10 -8.697 6.588 6.588 76 1HG GLU 10 HG2 GLU 10 -8.581 6.301 6.301 77 2HG GLU 10 HG1 GLU 10 -7.347 7.547 7.547 78 H ASN 11 HN ASN 11 -7.542 4.286 4.286 79 HA ASN 11 HA ASN 11 -6.880 4.152 4.152 80 1HB ASN 11 HB2 ASN 11 -8.746 5.909 5.909 81 2HB ASN 11 HB1 ASN 11 -9.797 4.957 4.957 82 1HD2 ASN 11 HD21 ASN 11 -9.575 4.068 4.068 83 2HD2 ASN 11 HD22 ASN 11 -8.732 5.411 5.411 84 H CYS 12 HN CYS 12 -7.307 1.782 1.782 85 HA CYS 12 HA CYS 12 -9.093 0.243 0.243 86 1HB CYS 12 HB2 CYS 12 -7.830 1.018 1.018 87 2HB CYS 12 HB1 CYS 12 -7.317 -0.597 -0.597 88 H VAL 13 HN VAL 13 -7.128 -1.922 -1.922 89 HA VAL 13 HA VAL 13 -4.960 -1.646 -1.646 90 HB VAL 13 HB VAL 13 -4.929 -4.265 -4.265 91 1HG1 VAL 13 HG11 VAL 13 -6.837 -2.649 -2.649 92 2HG1 VAL 13 HG13 VAL 13 -6.259 -4.332 -4.332 93 3HG1 VAL 13 HG12 VAL 13 -5.095 -2.971 -2.971 94 1HG2 VAL 13 HG23 VAL 13 -6.842 -4.569 -4.569 95 2HG2 VAL 13 HG22 VAL 13 -7.122 -5.361 -5.361 96 3HG2 VAL 13 HG21 VAL 13 -7.966 -3.814 -3.814 97 H TYR 14 HN TYR 14 -3.150 -2.965 -2.965 98 HA TYR 14 HA TYR 14 -3.626 -3.056 -3.056 99 1HB TYR 14 HB2 TYR 14 -1.234 -2.432 -2.432 100 2HB TYR 14 HB1 TYR 14 -0.899 -3.969 -3.969 101 HD1 TYR 14 HD1 TYR 14 -2.463 -3.836 -3.836 102 HD2 TYR 14 HD2 TYR 14 0.024 -0.921 -0.921 103 HE1 TYR 14 HE1 TYR 14 -2.097 -2.714 -2.714 104 HE2 TYR 14 HE2 TYR 14 0.408 0.193 0.193 105 HH TYR 14 HH TYR 14 -1.210 -0.896 -0.896 106 H HIS 15 HN HIS 15 -1.626 -5.469 -5.469 107 HA HIS 15 HA HIS 15 -2.962 -7.338 -7.338 108 1HB HIS 15 HB2 HIS 15 -2.874 -7.734 -7.734 109 2HB HIS 15 HB1 HIS 15 -2.899 -9.106 -9.106 110 HD1 HIS 15 HD1 HIS 15 -5.162 -6.231 -6.231 111 HD2 HIS 15 HD2 HIS 15 -5.299 -9.783 -9.783 112 HE1 HIS 15 HE1 HIS 15 -7.589 -6.670 -6.670 113 HE2 HIS 15 HE2 HIS 15 -7.624 -8.807 -8.807 114 H CYS 16 HN CYS 16 -1.219 -9.422 -9.422 115 HA CYS 16 HA CYS 16 1.376 -8.274 -8.274 116 1HB CYS 16 HB2 CYS 16 1.083 -8.241 -8.241 117 2HB CYS 16 HB1 CYS 16 0.306 -9.838 -9.838 118 H PHE 17 HN PHE 17 2.664 -10.388 -10.388 119 HA PHE 17 HA PHE 17 0.846 -12.549 -12.549 120 1HB PHE 17 HB2 PHE 17 3.704 -12.136 -12.136 121 2HB PHE 17 HB1 PHE 17 2.365 -13.127 -13.127 122 HD1 PHE 17 HD1 PHE 17 0.117 -11.159 -11.159 123 HD2 PHE 17 HD2 PHE 17 4.327 -10.637 -10.637 124 HE1 PHE 17 HE1 PHE 17 -0.373 -9.257 -9.257 125 HE2 PHE 17 HE2 PHE 17 3.823 -8.741 -8.741 126 HZ PHE 17 HZ PHE 17 1.481 -8.038 -8.038 127 HA PRO 18 HA PRO 18 2.681 -12.864 -12.864 128 1HB PRO 18 HB2 PRO 18 2.365 -15.899 -15.899 129 2HB PRO 18 HB1 PRO 18 2.133 -14.987 -14.987 130 1HG PRO 18 HG1 PRO 18 0.006 -15.585 -15.585 131 2HG PRO 18 HG2 PRO 18 0.089 -13.983 -13.983 132 1HD PRO 18 HD1 PRO 18 0.456 -14.548 -14.548 133 2HD PRO 18 HD2 PRO 18 0.166 -12.978 -12.978 134 H GLY 19 HN GLY 19 4.868 -12.113 -12.113 135 1HA GLY 19 HA2 GLY 19 6.957 -13.641 -13.641 136 2HA GLY 19 HA1 GLY 19 6.829 -13.551 -13.551 137 H SER 20 HN SER 20 8.853 -11.853 -11.853 138 HA SER 20 HA SER 20 7.793 -9.339 -9.339 139 1HB SER 20 HB2 SER 20 10.539 -9.934 -9.934 140 2HB SER 20 HB1 SER 20 10.083 -8.531 -8.531 141 HG SER 20 HG SER 20 11.211 -10.154 -10.154 142 H SER 21 HN SER 21 8.760 -10.947 -10.947 143 HA SER 21 HA SER 21 9.789 -9.150 -9.150 144 1HB SER 21 HB2 SER 21 7.774 -11.058 -11.058 145 2HB SER 21 HB1 SER 21 9.442 -10.630 -10.630 146 HG SER 21 HG SER 21 9.422 -12.652 -12.652 147 H GLY 22 HN GLY 22 6.204 -9.549 -9.549 148 1HA GLY 22 HA2 GLY 22 5.990 -7.614 -7.614 149 2HA GLY 22 HA1 GLY 22 4.666 -8.307 -8.307 150 H CYS 23 HN CYS 23 5.329 -7.490 -7.490 151 HA CYS 23 HA CYS 23 4.414 -4.806 -4.806 152 1HB CYS 23 HB2 CYS 23 5.297 -6.547 -6.547 153 2HB CYS 23 HB1 CYS 23 4.708 -4.869 -4.869 154 H ASP 24 HN ASP 24 7.562 -6.366 -6.366 155 HA ASP 24 HA ASP 24 8.881 -4.058 -4.058 156 1HB ASP 24 HB2 ASP 24 9.768 -6.484 -6.484 157 2HB ASP 24 HB1 ASP 24 10.098 -6.306 -6.306 158 H THR 25 HN THR 25 8.335 -5.384 -5.384 159 HA THR 25 HA THR 25 9.666 -3.321 -3.321 160 HB THR 25 HB THR 25 7.278 -4.934 -4.934 161 HG1 THR 25 HG1 THR 25 8.816 -6.402 -6.402 162 1HG2 THR 25 HG23 THR 25 9.668 -3.622 -3.622 163 2HG2 THR 25 HG22 THR 25 8.379 -4.619 -4.619 164 3HG2 THR 25 HG21 THR 25 7.964 -3.038 -3.038 165 H LEU 26 HN LEU 26 6.123 -3.760 -3.760 166 HA LEU 26 HA LEU 26 5.253 -1.492 -1.492 167 1HB LEU 26 HB2 LEU 26 4.124 -2.814 -2.814 168 2HB LEU 26 HB1 LEU 26 3.310 -1.468 -1.468 169 HG LEU 26 HG LEU 26 3.969 -4.127 -4.127 170 1HD1 LEU 26 HD13 LEU 26 2.425 -4.525 -4.525 171 2HD1 LEU 26 HD12 LEU 26 1.330 -3.220 -3.220 172 3HD1 LEU 26 HD11 LEU 26 1.573 -4.710 -4.710 173 1HD2 LEU 26 HD21 LEU 26 2.130 -1.779 -1.779 174 2HD2 LEU 26 HD23 LEU 26 3.681 -2.254 -2.254 175 3HD2 LEU 26 HD22 LEU 26 2.265 -3.360 -3.360 176 H CYS 27 HN CYS 27 6.358 -1.932 -1.932 177 HA CYS 27 HA CYS 27 5.828 0.599 0.599 178 1HB CYS 27 HB2 CYS 27 6.693 -1.488 -1.488 179 2HB CYS 27 HB1 CYS 27 8.341 -0.968 -0.968 180 H LYS 28 HN LYS 28 8.727 -0.571 -0.571 181 HA LYS 28 HA LYS 28 10.073 1.925 1.925 182 1HB LYS 28 HB2 LYS 28 10.804 -0.393 -0.393 183 2HB LYS 28 HB1 LYS 28 11.804 1.078 1.078 184 1HG LYS 28 HG2 LYS 28 11.760 0.532 0.532 185 2HG LYS 28 HG1 LYS 28 11.004 -1.031 -1.031 186 1HD LYS 28 HD2 LYS 28 13.320 -1.442 -1.442 187 2HD LYS 28 HD1 LYS 28 13.045 -1.562 -1.562 188 1HE LYS 28 HE2 LYS 28 14.012 0.763 0.763 189 2HE LYS 28 HE1 LYS 28 14.206 0.901 0.901 190 1HZ LYS 28 HZ3 LYS 28 15.703 -0.980 -0.980 191 2HZ LYS 28 HZ2 LYS 28 15.538 -1.082 -1.082 192 3HZ LYS 28 HZ1 LYS 28 16.239 0.298 0.298 193 H GLU 29 HN GLU 29 8.051 0.595 0.595 194 HA GLU 29 HA GLU 29 8.784 2.782 2.782 195 1HB GLU 29 HB2 GLU 29 7.039 2.110 2.110 196 2HB GLU 29 HB1 GLU 29 8.056 0.711 0.711 197 1HG GLU 29 HG2 GLU 29 6.277 0.015 0.015 198 2HG GLU 29 HG1 GLU 29 5.223 1.363 1.363 199 H LYS 30 HN LYS 30 6.199 2.226 2.226 200 HA LYS 30 HA LYS 30 4.880 4.647 4.647 201 1HB LYS 30 HB2 LYS 30 4.579 3.131 3.131 202 2HB LYS 30 HB1 LYS 30 3.564 4.503 4.503 203 1HG LYS 30 HG2 LYS 30 3.661 1.658 1.658 204 2HG LYS 30 HG1 LYS 30 2.305 2.504 2.504 205 1HD LYS 30 HD2 LYS 30 2.196 4.081 4.081 206 2HD LYS 30 HD1 LYS 30 3.523 3.122 3.122 207 1HE LYS 30 HE2 LYS 30 2.066 1.045 1.045 208 2HE LYS 30 HE1 LYS 30 0.709 2.069 2.069 209 1HZ LYS 30 HZ2 LYS 30 0.926 3.399 3.399 210 2HZ LYS 30 HZ1 LYS 30 2.098 2.309 2.309 211 3HZ LYS 30 HZ3 LYS 30 0.513 1.773 1.773 212 H GLY 31 HN GLY 31 7.114 3.782 3.782 213 1HA GLY 31 HA2 GLY 31 8.839 5.475 5.475 214 2HA GLY 31 HA1 GLY 31 7.539 6.718 6.718 215 H GLY 32 HN GLY 32 7.882 3.419 3.419 216 1HA GLY 32 HA2 GLY 32 8.403 4.807 4.807 217 2HA GLY 32 HA1 GLY 32 7.497 3.243 3.243 218 H THR 33 HN THR 33 9.938 3.461 3.461 219 HA THR 33 HA THR 33 12.189 3.405 3.405 220 HB THR 33 HB THR 33 12.073 2.042 2.042 221 HG1 THR 33 HG1 THR 33 10.791 3.676 3.676 222 1HG2 THR 33 HG23 THR 33 14.288 2.356 2.356 223 2HG2 THR 33 HG22 THR 33 13.976 4.131 4.131 224 3HG2 THR 33 HG21 THR 33 14.194 3.325 3.325 225 H SER 34 HN SER 34 10.459 0.605 0.605 226 HA SER 34 HA SER 34 10.829 -1.033 -1.033 227 1HB SER 34 HB2 SER 34 12.570 -1.655 -1.655 228 2HB SER 34 HB1 SER 34 12.060 -2.909 -2.909 229 HG SER 34 HG SER 34 13.194 -0.536 -0.536 230 H GLY 35 HN GLY 35 9.783 -3.338 -3.338 231 1HA GLY 35 HA2 GLY 35 7.785 -2.370 -2.370 232 2HA GLY 35 HA1 GLY 35 7.315 -2.528 -2.528 233 H HIS 36 HN HIS 36 6.055 -4.372 -4.372 234 HA HIS 36 HA HIS 36 7.378 -6.856 -6.856 235 1HB HIS 36 HB2 HIS 36 6.599 -5.970 -5.970 236 2HB HIS 36 HB1 HIS 36 7.276 -7.564 -7.564 237 HD1 HIS 36 HD1 HIS 36 8.252 -4.141 -4.141 238 HD2 HIS 36 HD2 HIS 36 10.103 -7.375 -7.375 239 HE1 HIS 36 HE1 HIS 36 10.745 -3.693 -3.693 240 HE2 HIS 36 HE2 HIS 36 11.818 -5.648 -5.648 241 H CYS 37 HN CYS 37 5.136 -7.817 -7.817 242 HA CYS 37 HA CYS 37 2.802 -6.858 -6.858 243 1HB CYS 37 HB2 CYS 37 3.543 -9.867 -9.867 244 2HB CYS 37 HB1 CYS 37 1.997 -9.131 -9.131 245 H GLY 38 HN GLY 38 0.921 -8.370 -8.370 246 1HA GLY 38 HA2 GLY 38 1.193 -9.740 -9.740 247 2HA GLY 38 HA1 GLY 38 1.053 -7.975 -7.975 248 H PHE 39 HN PHE 39 -1.443 -8.240 -8.240 249 HA PHE 39 HA PHE 39 -2.936 -8.368 -8.368 250 1HB PHE 39 HB2 PHE 39 -2.790 -10.753 -10.753 251 2HB PHE 39 HB1 PHE 39 -3.747 -9.952 -9.952 252 HD1 PHE 39 HD2 PHE 39 -6.113 -9.219 -9.219 253 HD2 PHE 39 HD1 PHE 39 -3.737 -11.481 -11.481 254 HE1 PHE 39 HE2 PHE 39 -8.171 -10.007 -10.007 255 HE2 PHE 39 HE1 PHE 39 -5.790 -12.228 -12.228 256 HZ PHE 39 HZ PHE 39 -8.015 -11.514 -11.514 257 H LYS 40 HN LYS 40 -4.823 -6.876 -6.876 258 HA LYS 40 HA LYS 40 -4.581 -5.667 -5.667 259 1HB LYS 40 HB2 LYS 40 -3.927 -4.131 -4.131 260 2HB LYS 40 HB1 LYS 40 -5.648 -4.197 -4.197 261 1HG LYS 40 HG2 LYS 40 -4.529 -3.220 -3.220 262 2HG LYS 40 HG1 LYS 40 -4.993 -2.181 -2.181 263 1HD LYS 40 HD2 LYS 40 -7.372 -3.182 -3.182 264 2HD LYS 40 HD1 LYS 40 -6.853 -3.850 -3.850 265 1HE LYS 40 HE2 LYS 40 -6.284 -1.515 -1.515 266 2HE LYS 40 HE1 LYS 40 -6.842 -0.855 -0.855 267 1HZ LYS 40 HZ2 LYS 40 -8.591 -2.506 -2.506 268 2HZ LYS 40 HZ1 LYS 40 -8.440 -0.821 -0.821 269 3HZ LYS 40 HZ3 LYS 40 -9.015 -1.470 -1.470 270 H VAL 41 HN VAL 41 -6.086 -7.009 -7.009 271 HA VAL 41 HA VAL 41 -8.311 -7.998 -7.998 272 HB VAL 41 HB VAL 41 -8.144 -7.850 -7.850 273 1HG1 VAL 41 HG13 VAL 41 -10.280 -8.663 -8.663 274 2HG1 VAL 41 HG12 VAL 41 -9.334 -9.910 -9.910 275 3HG1 VAL 41 HG11 VAL 41 -9.446 -9.980 -9.980 276 1HG2 VAL 41 HG21 VAL 41 -6.718 -9.893 -9.893 277 2HG2 VAL 41 HG23 VAL 41 -5.909 -8.702 -8.702 278 3HG2 VAL 41 HG22 VAL 41 -6.905 -10.023 -10.023 279 H GLY 42 HN GLY 42 -10.187 -6.903 -6.903 280 1HA GLY 42 HA2 GLY 42 -11.804 -5.293 -5.293 281 2HA GLY 42 HA1 GLY 42 -10.341 -4.207 -4.207 282 H HIS 43 HN HIS 43 -9.072 -5.376 -5.376 283 HA HIS 43 HA HIS 43 -11.070 -4.754 -4.754 284 1HB HIS 43 HB2 HIS 43 -8.151 -3.876 -3.876 285 2HB HIS 43 HB1 HIS 43 -8.976 -3.978 -3.978 286 HD1 HIS 43 HD1 HIS 43 -8.561 -1.480 -1.480 287 HD2 HIS 43 HD2 HIS 43 -11.082 -2.317 -2.317 288 HE1 HIS 43 HE1 HIS 43 -9.633 0.693 0.693 289 HE2 HIS 43 HE2 HIS 43 -11.149 0.154 0.154 290 H GLY 44 HN GLY 44 -7.670 -6.242 -6.242 291 1HA GLY 44 HA2 GLY 44 -8.313 -8.678 -8.678 292 2HA GLY 44 HA1 GLY 44 -8.166 -7.645 -7.645 293 H LEU 45 HN LEU 45 -6.331 -8.995 -8.995 294 HA LEU 45 HA LEU 45 -3.919 -8.999 -8.999 295 1HB LEU 45 HB2 LEU 45 -4.695 -10.742 -10.742 296 2HB LEU 45 HB1 LEU 45 -4.643 -9.473 -9.473 297 HG LEU 45 HG LEU 45 -2.160 -9.335 -9.335 298 1HD1 LEU 45 HD12 LEU 45 -1.825 -10.139 -10.139 299 2HD1 LEU 45 HD11 LEU 45 -2.419 -11.774 -11.774 300 3HD1 LEU 45 HD13 LEU 45 -0.892 -11.131 -11.131 301 1HD2 LEU 45 HD23 LEU 45 -3.336 -12.137 -12.137 302 2HD2 LEU 45 HD22 LEU 45 -3.171 -10.777 -10.777 303 3HD2 LEU 45 HD21 LEU 45 -1.706 -11.581 -11.581 304 H ALA 46 HN ALA 46 -1.916 -7.531 -7.531 305 HA ALA 46 HA ALA 46 -2.609 -5.283 -5.283 306 1HB ALA 46 HB2 ALA 46 -3.724 -4.753 -4.753 307 2HB ALA 46 HB1 ALA 46 -2.135 -4.987 -4.987 308 3HB ALA 46 HB3 ALA 46 -2.368 -3.632 -3.632 309 H CYS 47 HN CYS 47 -0.469 -3.653 -3.653 310 HA CYS 47 HA CYS 47 1.812 -5.551 -5.551 311 1HB CYS 47 HB2 CYS 47 1.342 -2.873 -2.873 312 2HB CYS 47 HB1 CYS 47 3.007 -3.487 -3.487 313 H TRP 48 HN TRP 48 3.666 -4.453 -4.453 314 HA TRP 48 HA TRP 48 2.734 -2.298 -2.298 315 1HB TRP 48 HB2 TRP 48 3.705 -4.223 -4.223 316 2HB TRP 48 HB1 TRP 48 5.186 -4.119 -4.119 317 HD1 TRP 48 HD1 TRP 48 6.990 -2.173 -2.173 318 HE1 TRP 48 HE1 TRP 48 7.140 -0.546 -0.546 319 HE3 TRP 48 HE3 TRP 48 2.335 -2.935 -2.935 320 HZ2 TRP 48 HZ2 TRP 48 5.467 0.304 0.304 321 HZ3 TRP 48 HZ3 TRP 48 1.660 -1.680 -1.680 322 HH2 TRP 48 HH2 TRP 48 3.205 -0.076 -0.076 323 H CYS 49 HN CYS 49 4.118 -0.299 -0.299 324 HA CYS 49 HA CYS 49 6.442 -0.408 -0.408 325 1HB CYS 49 HB2 CYS 49 4.158 1.624 1.624 326 2HB CYS 49 HB1 CYS 49 5.849 2.154 2.154 327 H ASN 50 HN ASN 50 8.070 0.841 0.841 328 HA ASN 50 HA ASN 50 7.273 2.164 2.164 329 1HB ASN 50 HB2 ASN 50 9.396 0.278 0.278 330 2HB ASN 50 HB1 ASN 50 10.225 1.864 1.864 331 1HD2 ASN 50 HD21 ASN 50 9.976 1.941 1.941 332 2HD2 ASN 50 HD22 ASN 50 10.745 2.536 2.536 333 H ALA 51 HN ALA 51 6.844 4.249 4.249 334 HA ALA 51 HA ALA 51 7.252 6.262 6.262 335 1HB ALA 51 HB2 ALA 51 9.705 6.164 6.164 336 2HB ALA 51 HB1 ALA 51 9.375 5.589 5.589 337 3HB ALA 51 HB3 ALA 51 8.815 7.219 7.219 338 H LEU 52 HN LEU 52 5.730 7.260 7.260 339 HA LEU 52 HA LEU 52 5.997 6.771 6.771 340 1HB LEU 52 HB2 LEU 52 3.230 6.671 6.671 341 2HB LEU 52 HB1 LEU 52 3.418 7.438 7.438 342 HG LEU 52 HG LEU 52 2.575 5.465 5.465 343 1HD1 LEU 52 HD11 LEU 52 4.774 5.808 5.808 344 2HD1 LEU 52 HD13 LEU 52 5.537 4.657 4.657 345 3HD1 LEU 52 HD12 LEU 52 4.240 4.092 4.092 346 1HD2 LEU 52 HD21 LEU 52 2.393 4.440 4.440 347 2HD2 LEU 52 HD23 LEU 52 2.992 3.266 3.266 348 3HD2 LEU 52 HD22 LEU 52 4.146 3.966 3.966 349 HA PRO 53 HA PRO 53 5.530 11.084 11.084 350 1HB PRO 53 HB2 PRO 53 4.823 12.351 12.351 351 2HB PRO 53 HB1 PRO 53 6.504 11.816 11.816 352 1HG PRO 53 HG1 PRO 53 4.413 10.413 10.413 353 2HG PRO 53 HG2 PRO 53 6.181 10.604 10.604 354 1HD PRO 53 HD1 PRO 53 5.014 8.293 8.293 355 2HD PRO 53 HD2 PRO 53 6.718 8.788 8.788 356 H ASP 54 HN ASP 54 3.734 12.743 12.743 357 HA ASP 54 HA ASP 54 1.619 11.306 11.306 358 1HB ASP 54 HB2 ASP 54 1.998 14.305 14.305 359 2HB ASP 54 HB1 ASP 54 0.758 13.603 13.603 360 H ASN 55 HN ASN 55 1.904 12.348 12.348 361 HA ASN 55 HA ASN 55 -0.912 12.960 12.960 362 1HB ASN 55 HB2 ASN 55 -0.471 13.236 13.236 363 2HB ASN 55 HB1 ASN 55 0.590 14.284 14.284 364 1HD2 ASN 55 HD22 ASN 55 2.542 12.502 12.502 365 2HD2 ASN 55 HD21 ASN 55 1.056 13.394 13.394 366 H VAL 56 HN VAL 56 1.014 10.148 10.148 367 HA VAL 56 HA VAL 56 -0.602 8.627 8.627 368 HB VAL 56 HB VAL 56 1.460 7.505 7.505 369 1HG1 VAL 56 HG12 VAL 56 0.376 6.558 6.558 370 2HG1 VAL 56 HG11 VAL 56 1.706 5.778 5.778 371 3HG1 VAL 56 HG13 VAL 56 0.057 5.819 5.819 372 1HG2 VAL 56 HG22 VAL 56 1.933 8.935 8.935 373 2HG2 VAL 56 HG21 VAL 56 2.612 9.352 9.352 374 3HG2 VAL 56 HG23 VAL 56 3.131 7.844 7.844 375 H GLY 57 HN GLY 57 -2.618 7.784 7.784 376 1HA GLY 57 HA2 GLY 57 -3.116 7.949 7.949 377 2HA GLY 57 HA1 GLY 57 -4.262 7.586 7.586 378 H ILE 58 HN ILE 58 -3.787 6.097 6.097 379 HA ILE 58 HA ILE 58 -2.755 3.589 3.589 380 HB ILE 58 HB ILE 58 -1.889 2.995 2.995 381 1HG1 ILE 58 HG12 ILE 58 -2.378 5.925 5.925 382 2HG1 ILE 58 HG11 ILE 58 -3.381 4.548 4.548 383 1HG2 ILE 58 HG23 ILE 58 -0.535 4.072 4.072 384 2HG2 ILE 58 HG22 ILE 58 -0.745 5.666 5.666 385 3HG2 ILE 58 HG21 ILE 58 0.148 4.340 4.340 386 1HD1 ILE 58 HD13 ILE 58 -1.280 3.412 3.412 387 2HD1 ILE 58 HD12 ILE 58 -0.357 4.904 4.904 388 3HD1 ILE 58 HD11 ILE 58 -1.681 4.974 4.974 389 H ILE 59 HN ILE 59 -3.647 2.234 2.234 390 HA ILE 59 HA ILE 59 -5.945 1.377 1.377 391 HB ILE 59 HB ILE 59 -5.340 0.729 0.729 392 1HG1 ILE 59 HG12 ILE 59 -3.196 0.444 0.444 393 2HG1 ILE 59 HG11 ILE 59 -3.965 -1.150 -1.150 394 1HG2 ILE 59 HG22 ILE 59 -6.710 -0.732 -0.732 395 2HG2 ILE 59 HG21 ILE 59 -6.289 -1.532 -1.532 396 3HG2 ILE 59 HG23 ILE 59 -7.477 -0.185 -0.185 397 1HD1 ILE 59 HD11 ILE 59 -4.762 -0.838 -0.838 398 2HD1 ILE 59 HD13 ILE 59 -3.375 0.305 0.305 399 3HD1 ILE 59 HD12 ILE 59 -3.096 -1.411 -1.411 400 H VAL 60 HN VAL 60 -5.598 3.874 3.874 401 HA VAL 60 HA VAL 60 -8.463 4.168 4.168 402 HB VAL 60 HB VAL 60 -7.743 5.172 5.172 403 1HG1 VAL 60 HG13 VAL 60 -9.335 2.705 2.705 404 2HG1 VAL 60 HG12 VAL 60 -9.539 3.470 3.470 405 3HG1 VAL 60 HG11 VAL 60 -9.962 4.385 4.385 406 1HG2 VAL 60 HG21 VAL 60 -6.926 2.179 2.179 407 2HG2 VAL 60 HG23 VAL 60 -5.786 3.540 3.540 408 3HG2 VAL 60 HG22 VAL 60 -7.077 3.090 3.090 409 H GLU 61 HN GLU 61 -8.879 6.550 6.550 410 HA GLU 61 HA GLU 61 -6.821 8.337 8.337 411 1HB GLU 61 HB2 GLU 61 -6.741 7.112 7.112 412 2HB GLU 61 HB1 GLU 61 -8.426 7.608 7.608 413 1HG GLU 61 HG2 GLU 61 -6.741 9.049 9.049 414 2HG GLU 61 HG1 GLU 61 -7.805 9.978 9.978 415 H GLY 62 HN GLY 62 -8.509 10.379 10.379 416 1HA GLY 62 HA2 GLY 62 -11.069 9.837 9.837 417 2HA GLY 62 HA1 GLY 62 -10.367 11.426 11.426 418 H GLU 63 HN GLU 63 -11.609 8.214 8.214 419 HA GLU 63 HA GLU 63 -12.704 9.337 9.337 420 1HB GLU 63 HB2 GLU 63 -9.860 9.016 9.016 421 2HB GLU 63 HB1 GLU 63 -10.451 7.454 7.454 422 1HG GLU 63 HG2 GLU 63 -12.038 8.812 8.812 423 2HG GLU 63 HG1 GLU 63 -11.070 10.261 10.261 424 H LYS 64 HN LYS 64 -12.563 6.849 6.849 425 HA LYS 64 HA LYS 64 -12.597 4.638 4.638 426 1HB LYS 64 HB2 LYS 64 -14.980 5.412 5.412 427 2HB LYS 64 HB1 LYS 64 -15.278 5.532 5.532 428 1HG LYS 64 HG2 LYS 64 -15.118 3.085 3.085 429 2HG LYS 64 HG1 LYS 64 -14.452 2.928 2.928 430 1HD LYS 64 HD2 LYS 64 -16.787 2.183 2.183 431 2HD LYS 64 HD1 LYS 64 -16.587 3.624 3.624 432 1HE LYS 64 HE2 LYS 64 -18.682 3.816 3.816 433 2HE LYS 64 HE1 LYS 64 -17.534 5.084 5.084 434 1HZ LYS 64 HZ3 LYS 64 -16.972 3.582 3.582 435 2HZ LYS 64 HZ2 LYS 64 -18.152 2.483 2.483 436 3HZ LYS 64 HZ1 LYS 64 -18.607 4.037 4.037 437 H CYS 65 HN CYS 65 -12.815 2.887 2.887 438 HA CYS 65 HA CYS 65 -10.946 3.784 3.784 439 1HB CYS 65 HB2 CYS 65 -10.830 1.535 1.535 440 2HB CYS 65 HB1 CYS 65 -12.447 1.127 1.127 441 H HIS 66 HN HIS 66 -10.884 4.202 4.202 442 HA HIS 66 HA HIS 66 -13.085 3.519 3.519 443 1HB HIS 66 HB2 HIS 66 -13.061 5.675 5.675 444 2HB HIS 66 HB1 HIS 66 -13.681 5.962 5.962 445 HD1 HIS 66 HD1 HIS 66 -11.398 6.702 6.702 446 HD2 HIS 66 HD2 HIS 66 -11.412 7.718 7.718 447 HE1 HIS 66 HE1 HIS 66 -9.683 8.540 8.540 448 HE2 HIS 66 HE2 HIS 66 -9.829 9.216 9.216 449 H SER 67 HN SER 67 -11.857 3.122 3.122 450 HA SER 67 HA SER 67 -9.326 3.738 3.738 451 1HB SER 67 HB2 SER 67 -8.542 2.241 2.241 452 2HB SER 67 HB1 SER 67 -9.584 0.915 0.915 453 HG SER 67 HG SER 67 -7.368 0.746 0.746 454 1HN NH2 68 H1 NH2 68 -10.493 1.199 1.199 455 2HN NH2 68 H2 NH2 68 -9.039 1.378 1.378 Start of MODEL 4 1 1H VAL 1 HT2 VAL 1 8.344 10.733 10.733 2 2H VAL 1 HT1 VAL 1 8.490 11.734 11.734 3 3H VAL 1 HT3 VAL 1 7.027 11.678 11.678 4 HA VAL 1 HA VAL 1 6.810 10.466 10.466 5 HB VAL 1 HB VAL 1 8.106 8.285 8.285 6 1HG1 VAL 1 HG11 VAL 1 9.610 10.967 10.967 7 2HG1 VAL 1 HG13 VAL 1 10.075 9.423 9.423 8 3HG1 VAL 1 HG12 VAL 1 8.524 10.218 10.218 9 1HG2 VAL 1 HG21 VAL 1 8.982 8.126 8.126 10 2HG2 VAL 1 HG23 VAL 1 10.295 8.071 8.071 11 3HG2 VAL 1 HG22 VAL 1 10.010 9.578 9.578 12 H ARG 2 HN ARG 2 5.735 8.346 8.346 13 HA ARG 2 HA ARG 2 4.347 7.793 7.793 14 1HB ARG 2 HB2 ARG 2 3.630 7.009 7.009 15 2HB ARG 2 HB1 ARG 2 2.522 6.943 6.943 16 1HG ARG 2 HG2 ARG 2 2.219 9.338 9.338 17 2HG ARG 2 HG1 ARG 2 3.754 9.616 9.616 18 1HD ARG 2 HD2 ARG 2 2.323 10.060 10.060 19 2HD ARG 2 HD1 ARG 2 2.731 8.346 8.346 20 HE ARG 2 HE ARG 2 0.515 7.710 7.710 21 1HH1 ARG 2 HH11 ARG 2 0.967 11.128 11.128 22 2HH1 ARG 2 HH12 ARG 2 -0.726 11.408 11.408 23 1HH2 ARG 2 HH21 ARG 2 -1.735 8.118 8.118 24 2HH2 ARG 2 HH22 ARG 2 -2.271 9.687 9.687 25 H ASP 3 HN ASP 3 3.811 5.414 5.414 26 HA ASP 3 HA ASP 3 5.320 3.536 3.536 27 1HB ASP 3 HB2 ASP 3 4.926 3.269 3.269 28 2HB ASP 3 HB1 ASP 3 5.789 2.138 2.138 29 H GLY 4 HN GLY 4 3.622 2.012 2.012 30 1HA GLY 4 HA2 GLY 4 1.295 1.885 1.885 31 2HA GLY 4 HA1 GLY 4 1.093 2.896 2.896 32 H TYR 5 HN TYR 5 -0.453 0.707 0.707 33 HA TYR 5 HA TYR 5 0.770 -1.374 -1.374 34 1HB TYR 5 HB2 TYR 5 -2.082 -0.513 -0.513 35 2HB TYR 5 HB1 TYR 5 -1.816 -1.839 -1.839 36 HD1 TYR 5 HD1 TYR 5 -0.648 -3.903 -3.903 37 HD2 TYR 5 HD2 TYR 5 -1.734 -0.791 -0.791 38 HE1 TYR 5 HE1 TYR 5 -0.538 -5.501 -5.501 39 HE2 TYR 5 HE2 TYR 5 -1.611 -2.398 -2.398 40 HH TYR 5 HH TYR 5 -1.666 -5.761 -5.761 41 H ILE 6 HN ILE 6 0.884 -1.080 -1.080 42 HA ILE 6 HA ILE 6 -0.147 1.528 1.528 43 HB ILE 6 HB ILE 6 2.255 1.177 1.177 44 1HG1 ILE 6 HG12 ILE 6 0.554 1.733 1.733 45 2HG1 ILE 6 HG11 ILE 6 0.942 2.901 2.901 46 1HG2 ILE 6 HG22 ILE 6 2.240 -1.190 -1.190 47 2HG2 ILE 6 HG21 ILE 6 1.274 -0.825 -0.825 48 3HG2 ILE 6 HG23 ILE 6 2.951 -0.226 -0.226 49 1HD1 ILE 6 HD13 ILE 6 3.444 2.527 2.527 50 2HD1 ILE 6 HD12 ILE 6 2.850 1.638 1.638 51 3HD1 ILE 6 HD11 ILE 6 2.428 3.369 3.369 52 H ALA 7 HN ALA 7 -1.391 1.748 1.748 53 HA ALA 7 HA ALA 7 -2.623 -0.508 -0.508 54 1HB ALA 7 HB1 ALA 7 -4.104 1.969 1.969 55 2HB ALA 7 HB3 ALA 7 -4.856 0.693 0.693 56 3HB ALA 7 HB2 ALA 7 -4.261 0.300 0.300 57 H GLN 8 HN GLN 8 -4.261 2.279 2.279 58 HA GLN 8 HA GLN 8 -2.392 3.563 3.563 59 1HB GLN 8 HB2 GLN 8 -5.127 2.354 2.354 60 2HB GLN 8 HB1 GLN 8 -4.237 3.543 3.543 61 1HG GLN 8 HG2 GLN 8 -2.477 1.973 1.973 62 2HG GLN 8 HG1 GLN 8 -2.930 0.863 0.863 63 1HE2 GLN 8 HE22 GLN 8 -5.936 -0.389 -0.389 64 2HE2 GLN 8 HE21 GLN 8 -5.392 0.117 0.117 65 HA PRO 9 HA PRO 9 -4.370 6.174 6.174 66 1HB PRO 9 HB2 PRO 9 -4.898 8.273 8.273 67 2HB PRO 9 HB1 PRO 9 -4.065 8.513 8.513 68 1HG PRO 9 HG1 PRO 9 -2.601 8.250 8.250 69 2HG PRO 9 HG2 PRO 9 -2.103 7.284 7.284 70 1HD PRO 9 HD1 PRO 9 -3.780 6.332 6.332 71 2HD PRO 9 HD2 PRO 9 -2.344 5.553 5.553 72 H GLU 10 HN GLU 10 -6.643 4.610 4.610 73 HA GLU 10 HA GLU 10 -8.809 6.640 6.640 74 1HB GLU 10 HB2 GLU 10 -8.712 4.066 4.066 75 2HB GLU 10 HB1 GLU 10 -10.041 5.259 5.259 76 1HG GLU 10 HG2 GLU 10 -7.164 5.806 5.806 77 2HG GLU 10 HG1 GLU 10 -8.593 5.446 5.446 78 H ASN 11 HN ASN 11 -7.612 5.189 5.189 79 HA ASN 11 HA ASN 11 -7.796 3.746 3.746 80 1HB ASN 11 HB2 ASN 11 -9.820 5.362 5.362 81 2HB ASN 11 HB1 ASN 11 -10.833 3.930 3.930 82 1HD2 ASN 11 HD22 ASN 11 -9.893 4.301 4.301 83 2HD2 ASN 11 HD21 ASN 11 -10.107 5.585 5.585 84 H CYS 12 HN CYS 12 -7.093 2.213 2.213 85 HA CYS 12 HA CYS 12 -9.035 -0.035 -0.035 86 1HB CYS 12 HB2 CYS 12 -6.945 0.738 0.738 87 2HB CYS 12 HB1 CYS 12 -7.891 -0.788 -0.788 88 H VAL 13 HN VAL 13 -6.877 -1.804 -1.804 89 HA VAL 13 HA VAL 13 -4.766 -1.613 -1.613 90 HB VAL 13 HB VAL 13 -4.963 -4.220 -4.220 91 1HG1 VAL 13 HG11 VAL 13 -6.759 -2.360 -2.360 92 2HG1 VAL 13 HG13 VAL 13 -6.262 -4.040 -4.040 93 3HG1 VAL 13 HG12 VAL 13 -5.030 -2.744 -2.744 94 1HG2 VAL 13 HG23 VAL 13 -6.912 -4.459 -4.459 95 2HG2 VAL 13 HG22 VAL 13 -7.230 -5.151 -5.151 96 3HG2 VAL 13 HG21 VAL 13 -7.966 -3.570 -3.570 97 H TYR 14 HN TYR 14 -3.205 -3.191 -3.191 98 HA TYR 14 HA TYR 14 -3.843 -3.477 -3.477 99 1HB TYR 14 HB2 TYR 14 -1.330 -2.893 -2.893 100 2HB TYR 14 HB1 TYR 14 -1.113 -4.320 -4.320 101 HD1 TYR 14 HD1 TYR 14 -2.637 -3.748 -3.748 102 HD2 TYR 14 HD2 TYR 14 -0.204 -1.153 -1.153 103 HE1 TYR 14 HE1 TYR 14 -2.230 -2.311 -2.311 104 HE2 TYR 14 HE2 TYR 14 0.227 0.270 0.270 105 HH TYR 14 HH TYR 14 -1.442 -0.227 -0.227 106 H HIS 15 HN HIS 15 -1.963 -5.923 -5.923 107 HA HIS 15 HA HIS 15 -3.118 -7.519 -7.519 108 1HB HIS 15 HB2 HIS 15 -3.374 -8.260 -8.260 109 2HB HIS 15 HB1 HIS 15 -3.230 -9.504 -9.504 110 HD1 HIS 15 HD1 HIS 15 -5.652 -6.734 -6.734 111 HD2 HIS 15 HD2 HIS 15 -5.466 -10.134 -10.134 112 HE1 HIS 15 HE1 HIS 15 -7.979 -7.129 -7.129 113 HE2 HIS 15 HE2 HIS 15 -7.819 -9.180 -9.180 114 H CYS 16 HN CYS 16 -1.505 -9.661 -9.661 115 HA CYS 16 HA CYS 16 1.080 -8.614 -8.614 116 1HB CYS 16 HB2 CYS 16 0.874 -8.283 -8.283 117 2HB CYS 16 HB1 CYS 16 0.236 -9.940 -9.940 118 H PHE 17 HN PHE 17 2.345 -10.681 -10.681 119 HA PHE 17 HA PHE 17 0.612 -13.024 -13.024 120 1HB PHE 17 HB2 PHE 17 3.199 -12.157 -12.157 121 2HB PHE 17 HB1 PHE 17 2.405 -13.768 -13.768 122 HD1 PHE 17 HD2 PHE 17 0.113 -13.919 -13.919 123 HD2 PHE 17 HD1 PHE 17 2.307 -10.228 -10.228 124 HE1 PHE 17 HE2 PHE 17 -1.430 -13.029 -13.029 125 HE2 PHE 17 HE1 PHE 17 0.765 -9.333 -9.333 126 HZ PHE 17 HZ PHE 17 -1.105 -10.728 -10.728 127 HA PRO 18 HA PRO 18 2.773 -12.676 -12.676 128 1HB PRO 18 HB2 PRO 18 2.511 -15.740 -15.740 129 2HB PRO 18 HB1 PRO 18 2.416 -14.644 -14.644 130 1HG PRO 18 HG1 PRO 18 0.119 -15.418 -15.418 131 2HG PRO 18 HG2 PRO 18 0.317 -13.690 -13.690 132 1HD PRO 18 HD1 PRO 18 0.448 -14.826 -14.826 133 2HD PRO 18 HD2 PRO 18 0.114 -13.135 -13.135 134 H GLY 19 HN GLY 19 4.870 -11.847 -11.847 135 1HA GLY 19 HA2 GLY 19 7.090 -13.113 -13.113 136 2HA GLY 19 HA1 GLY 19 6.825 -13.409 -13.409 137 H SER 20 HN SER 20 8.757 -11.497 -11.497 138 HA SER 20 HA SER 20 7.668 -8.949 -8.949 139 1HB SER 20 HB2 SER 20 10.214 -9.723 -9.723 140 2HB SER 20 HB1 SER 20 9.852 -8.100 -8.100 141 HG SER 20 HG SER 20 10.410 -8.815 -8.815 142 H SER 21 HN SER 21 7.835 -10.982 -10.982 143 HA SER 21 HA SER 21 8.850 -9.555 -9.555 144 1HB SER 21 HB2 SER 21 6.364 -11.221 -11.221 145 2HB SER 21 HB1 SER 21 7.855 -11.011 -11.011 146 HG SER 21 HG SER 21 7.816 -12.962 -12.962 147 H GLY 22 HN GLY 22 5.225 -9.480 -9.480 148 1HA GLY 22 HA2 GLY 22 5.344 -7.424 -7.424 149 2HA GLY 22 HA1 GLY 22 3.894 -8.054 -8.054 150 H CYS 23 HN CYS 23 4.622 -7.457 -7.457 151 HA CYS 23 HA CYS 23 3.695 -4.820 -4.820 152 1HB CYS 23 HB2 CYS 23 4.778 -6.706 -6.706 153 2HB CYS 23 HB1 CYS 23 4.276 -5.035 -5.035 154 H ASP 24 HN ASP 24 6.949 -6.236 -6.236 155 HA ASP 24 HA ASP 24 7.986 -3.799 -3.799 156 1HB ASP 24 HB2 ASP 24 8.981 -6.088 -6.088 157 2HB ASP 24 HB1 ASP 24 9.514 -6.151 -6.151 158 H THR 25 HN THR 25 7.692 -5.264 -5.264 159 HA THR 25 HA THR 25 9.235 -3.344 -3.344 160 HB THR 25 HB THR 25 6.760 -4.791 -4.791 161 HG1 THR 25 HG1 THR 25 8.135 -6.400 -6.400 162 1HG2 THR 25 HG23 THR 25 9.255 -3.662 -3.662 163 2HG2 THR 25 HG22 THR 25 7.910 -4.578 -4.578 164 3HG2 THR 25 HG21 THR 25 7.597 -2.963 -2.963 165 H LEU 26 HN LEU 26 5.654 -3.518 -3.518 166 HA LEU 26 HA LEU 26 5.029 -1.118 -1.118 167 1HB LEU 26 HB2 LEU 26 3.651 -2.580 -2.580 168 2HB LEU 26 HB1 LEU 26 2.942 -1.138 -1.138 169 HG LEU 26 HG LEU 26 3.730 -3.638 -3.638 170 1HD1 LEU 26 HD12 LEU 26 1.004 -3.017 -3.017 171 2HD1 LEU 26 HD11 LEU 26 1.335 -4.328 -4.328 172 3HD1 LEU 26 HD13 LEU 26 2.129 -4.353 -4.353 173 1HD2 LEU 26 HD22 LEU 26 3.441 -1.572 -1.572 174 2HD2 LEU 26 HD21 LEU 26 2.115 -2.741 -2.741 175 3HD2 LEU 26 HD23 LEU 26 1.815 -1.296 -1.296 176 H CYS 27 HN CYS 27 5.895 -1.855 -1.855 177 HA CYS 27 HA CYS 27 5.505 0.596 0.596 178 1HB CYS 27 HB2 CYS 27 6.117 -1.612 -1.612 179 2HB CYS 27 HB1 CYS 27 7.805 -1.372 -1.372 180 H LYS 28 HN LYS 28 8.417 -0.657 -0.657 181 HA LYS 28 HA LYS 28 9.895 1.690 1.690 182 1HB LYS 28 HB2 LYS 28 10.520 -0.561 -0.561 183 2HB LYS 28 HB1 LYS 28 11.587 0.867 0.867 184 1HG LYS 28 HG2 LYS 28 11.698 0.367 0.367 185 2HG LYS 28 HG1 LYS 28 10.756 -1.140 -1.140 186 1HD LYS 28 HD2 LYS 28 12.551 -2.147 -2.147 187 2HD LYS 28 HD1 LYS 28 13.365 -0.558 -0.558 188 1HE LYS 28 HE2 LYS 28 14.603 -1.954 -1.954 189 2HE LYS 28 HE1 LYS 28 13.957 -0.445 -0.445 190 1HZ LYS 28 HZ3 LYS 28 12.676 -3.123 -3.123 191 2HZ LYS 28 HZ2 LYS 28 13.666 -2.418 -2.418 192 3HZ LYS 28 HZ1 LYS 28 12.189 -1.693 -1.693 193 H GLU 29 HN GLU 29 7.958 0.730 0.730 194 HA GLU 29 HA GLU 29 8.925 2.991 2.991 195 1HB GLU 29 HB2 GLU 29 7.308 2.497 2.497 196 2HB GLU 29 HB1 GLU 29 8.188 1.014 1.014 197 1HG GLU 29 HG2 GLU 29 6.209 0.386 0.386 198 2HG GLU 29 HG1 GLU 29 5.290 1.788 1.788 199 H LYS 30 HN LYS 30 6.386 2.541 2.541 200 HA LYS 30 HA LYS 30 5.129 5.080 5.080 201 1HB LYS 30 HB2 LYS 30 5.036 3.210 3.210 202 2HB LYS 30 HB1 LYS 30 4.254 4.827 4.827 203 1HG LYS 30 HG2 LYS 30 3.572 2.647 2.647 204 2HG LYS 30 HG1 LYS 30 2.731 2.871 2.871 205 1HD LYS 30 HD2 LYS 30 2.253 5.294 5.294 206 2HD LYS 30 HD1 LYS 30 2.823 4.891 4.891 207 1HE LYS 30 HE2 LYS 30 0.475 3.531 3.531 208 2HE LYS 30 HE1 LYS 30 0.319 4.770 4.770 209 1HZ LYS 30 HZ1 LYS 30 1.578 2.089 2.089 210 2HZ LYS 30 HZ3 LYS 30 0.024 2.532 2.532 211 3HZ LYS 30 HZ2 LYS 30 1.394 3.249 3.249 212 H GLY 31 HN GLY 31 7.249 3.813 3.813 213 1HA GLY 31 HA2 GLY 31 9.361 4.997 4.997 214 2HA GLY 31 HA1 GLY 31 8.420 6.531 6.531 215 H GLY 32 HN GLY 32 8.024 3.231 3.231 216 1HA GLY 32 HA2 GLY 32 8.645 4.482 4.482 217 2HA GLY 32 HA1 GLY 32 7.668 2.971 2.971 218 H THR 33 HN THR 33 10.550 3.481 3.481 219 HA THR 33 HA THR 33 12.243 2.439 2.439 220 HB THR 33 HB THR 33 14.007 2.491 2.491 221 HG1 THR 33 HG1 THR 33 12.771 2.313 2.313 222 1HG2 THR 33 HG23 THR 33 13.589 4.414 4.414 223 2HG2 THR 33 HG22 THR 33 12.345 5.078 5.078 224 3HG2 THR 33 HG21 THR 33 14.072 5.002 5.002 225 H SER 34 HN SER 34 10.810 1.306 1.306 226 HA SER 34 HA SER 34 12.001 -1.334 -1.334 227 1HB SER 34 HB2 SER 34 10.643 -0.531 -0.531 228 2HB SER 34 HB1 SER 34 11.955 -1.734 -1.734 229 HG SER 34 HG SER 34 12.781 0.138 0.138 230 H GLY 35 HN GLY 35 10.382 -3.150 -3.150 231 1HA GLY 35 HA2 GLY 35 7.638 -2.253 -2.253 232 2HA GLY 35 HA1 GLY 35 8.494 -2.785 -2.785 233 H HIS 36 HN HIS 36 6.324 -4.137 -4.137 234 HA HIS 36 HA HIS 36 7.580 -6.679 -6.679 235 1HB HIS 36 HB2 HIS 36 6.381 -5.319 -5.319 236 2HB HIS 36 HB1 HIS 36 7.007 -7.002 -7.002 237 HD1 HIS 36 HD1 HIS 36 8.076 -3.492 -3.492 238 HD2 HIS 36 HD2 HIS 36 9.910 -7.212 -7.212 239 HE1 HIS 36 HE1 HIS 36 10.503 -3.256 -3.256 240 HE2 HIS 36 HE2 HIS 36 11.576 -5.515 -5.515 241 H CYS 37 HN CYS 37 5.102 -7.396 -7.396 242 HA CYS 37 HA CYS 37 2.942 -6.403 -6.403 243 1HB CYS 37 HB2 CYS 37 3.562 -9.441 -9.441 244 2HB CYS 37 HB1 CYS 37 1.993 -8.724 -8.724 245 H GLY 38 HN GLY 38 0.970 -7.649 -7.649 246 1HA GLY 38 HA2 GLY 38 1.471 -8.765 -8.765 247 2HA GLY 38 HA1 GLY 38 1.222 -6.955 -6.955 248 H PHE 39 HN PHE 39 -1.027 -8.096 -8.096 249 HA PHE 39 HA PHE 39 -2.838 -8.214 -8.214 250 1HB PHE 39 HB2 PHE 39 -2.539 -10.384 -10.384 251 2HB PHE 39 HB1 PHE 39 -3.369 -9.439 -9.439 252 HD1 PHE 39 HD2 PHE 39 -5.761 -8.627 -8.627 253 HD2 PHE 39 HD1 PHE 39 -3.705 -11.420 -11.420 254 HE1 PHE 39 HE2 PHE 39 -7.926 -9.401 -9.401 255 HE2 PHE 39 HE1 PHE 39 -5.870 -12.204 -12.204 256 HZ PHE 39 HZ PHE 39 -7.992 -11.216 -11.216 257 H LYS 40 HN LYS 40 -4.605 -6.686 -6.686 258 HA LYS 40 HA LYS 40 -4.311 -4.869 -4.869 259 1HB LYS 40 HB2 LYS 40 -3.869 -3.715 -3.715 260 2HB LYS 40 HB1 LYS 40 -5.376 -4.399 -4.399 261 1HG LYS 40 HG2 LYS 40 -5.622 -2.046 -2.046 262 2HG LYS 40 HG1 LYS 40 -6.762 -3.012 -3.012 263 1HD LYS 40 HD2 LYS 40 -4.065 -2.322 -2.322 264 2HD LYS 40 HD1 LYS 40 -5.206 -0.968 -0.968 265 1HE LYS 40 HE2 LYS 40 -6.956 -2.036 -2.036 266 2HE LYS 40 HE1 LYS 40 -5.905 -3.477 -3.477 267 1HZ LYS 40 HZ2 LYS 40 -5.264 -0.692 -0.692 268 2HZ LYS 40 HZ1 LYS 40 -5.832 -1.934 -1.934 269 3HZ LYS 40 HZ3 LYS 40 -4.310 -2.067 -2.067 270 H VAL 41 HN VAL 41 -5.664 -6.033 -6.033 271 HA VAL 41 HA VAL 41 -7.904 -7.433 -7.433 272 HB VAL 41 HB VAL 41 -7.482 -6.582 -6.582 273 1HG1 VAL 41 HG13 VAL 41 -8.815 -9.025 -9.025 274 2HG1 VAL 41 HG12 VAL 41 -8.694 -8.754 -8.754 275 3HG1 VAL 41 HG11 VAL 41 -9.686 -7.642 -7.642 276 1HG2 VAL 41 HG23 VAL 41 -6.180 -8.964 -8.964 277 2HG2 VAL 41 HG22 VAL 41 -5.303 -7.550 -7.550 278 3HG2 VAL 41 HG21 VAL 41 -6.168 -8.695 -8.695 279 H GLY 42 HN GLY 42 -9.835 -6.547 -6.547 280 1HA GLY 42 HA2 GLY 42 -11.550 -4.889 -4.889 281 2HA GLY 42 HA1 GLY 42 -10.191 -3.706 -3.706 282 H HIS 43 HN HIS 43 -8.919 -5.078 -5.078 283 HA HIS 43 HA HIS 43 -11.009 -4.819 -4.819 284 1HB HIS 43 HB2 HIS 43 -8.125 -3.791 -3.791 285 2HB HIS 43 HB1 HIS 43 -9.013 -4.150 -4.150 286 HD1 HIS 43 HD1 HIS 43 -8.382 -1.468 -1.468 287 HD2 HIS 43 HD2 HIS 43 -11.599 -2.504 -2.504 288 HE1 HIS 43 HE1 HIS 43 -9.863 0.574 0.574 289 HE2 HIS 43 HE2 HIS 43 -11.772 -0.079 -0.079 290 H GLY 44 HN GLY 44 -7.546 -6.129 -6.129 291 1HA GLY 44 HA2 GLY 44 -8.173 -8.694 -8.694 292 2HA GLY 44 HA1 GLY 44 -8.137 -7.969 -7.969 293 H LEU 45 HN LEU 45 -6.234 -9.317 -9.317 294 HA LEU 45 HA LEU 45 -3.779 -8.902 -8.902 295 1HB LEU 45 HB2 LEU 45 -4.426 -10.971 -10.971 296 2HB LEU 45 HB1 LEU 45 -4.556 -9.956 -9.956 297 HG LEU 45 HG LEU 45 -2.080 -9.533 -9.533 298 1HD1 LEU 45 HD12 LEU 45 -2.059 -11.700 -11.700 299 2HD1 LEU 45 HD11 LEU 45 -0.621 -11.054 -11.054 300 3HD1 LEU 45 HD13 LEU 45 -1.577 -9.972 -9.972 301 1HD2 LEU 45 HD23 LEU 45 -3.065 -11.299 -11.299 302 2HD2 LEU 45 HD22 LEU 45 -1.466 -11.819 -11.819 303 3HD2 LEU 45 HD21 LEU 45 -2.975 -12.489 -12.489 304 H ALA 46 HN ALA 46 -1.928 -7.423 -7.423 305 HA ALA 46 HA ALA 46 -2.805 -5.488 -5.488 306 1HB ALA 46 HB3 ALA 46 -3.822 -4.695 -4.695 307 2HB ALA 46 HB2 ALA 46 -2.182 -4.752 -4.752 308 3HB ALA 46 HB1 ALA 46 -2.549 -3.572 -3.572 309 H CYS 47 HN CYS 47 -0.731 -3.646 -3.646 310 HA CYS 47 HA CYS 47 1.633 -5.433 -5.433 311 1HB CYS 47 HB2 CYS 47 1.025 -2.794 -2.794 312 2HB CYS 47 HB1 CYS 47 2.700 -3.434 -3.434 313 H TRP 48 HN TRP 48 3.565 -4.122 -4.122 314 HA TRP 48 HA TRP 48 2.482 -2.060 -2.060 315 1HB TRP 48 HB2 TRP 48 2.654 -4.052 -4.052 316 2HB TRP 48 HB1 TRP 48 4.269 -4.433 -4.433 317 HD1 TRP 48 HD1 TRP 48 6.347 -2.872 -2.872 318 HE1 TRP 48 HE1 TRP 48 6.755 -1.261 -1.261 319 HE3 TRP 48 HE3 TRP 48 1.554 -2.636 -2.636 320 HZ2 TRP 48 HZ2 TRP 48 5.137 -0.029 -0.029 321 HZ3 TRP 48 HZ3 TRP 48 1.023 -1.212 -1.212 322 HH2 TRP 48 HH2 TRP 48 2.794 0.077 0.077 323 H CYS 49 HN CYS 49 4.030 -0.328 -0.328 324 HA CYS 49 HA CYS 49 6.577 -0.616 -0.616 325 1HB CYS 49 HB2 CYS 49 4.605 1.715 1.715 326 2HB CYS 49 HB1 CYS 49 6.362 1.853 1.853 327 H ASN 50 HN ASN 50 8.144 0.777 0.777 328 HA ASN 50 HA ASN 50 7.149 2.447 2.447 329 1HB ASN 50 HB2 ASN 50 9.905 1.071 1.071 330 2HB ASN 50 HB1 ASN 50 9.510 2.374 2.374 331 1HD2 ASN 50 HD22 ASN 50 8.020 0.250 0.250 332 2HD2 ASN 50 HD21 ASN 50 8.432 1.867 1.867 333 H ALA 51 HN ALA 51 7.841 4.566 4.566 334 HA ALA 51 HA ALA 51 8.934 6.294 6.294 335 1HB ALA 51 HB2 ALA 51 11.123 5.133 5.133 336 2HB ALA 51 HB1 ALA 51 10.899 4.706 4.706 337 3HB ALA 51 HB3 ALA 51 11.064 6.430 6.430 338 H LEU 52 HN LEU 52 6.633 6.106 6.106 339 HA LEU 52 HA LEU 52 6.965 6.636 6.636 340 1HB LEU 52 HB2 LEU 52 4.490 6.234 6.234 341 2HB LEU 52 HB1 LEU 52 4.372 6.945 6.945 342 HG LEU 52 HG LEU 52 5.672 4.218 4.218 343 1HD1 LEU 52 HD13 LEU 52 3.338 4.109 4.109 344 2HD1 LEU 52 HD12 LEU 52 2.731 4.825 4.825 345 3HD1 LEU 52 HD11 LEU 52 3.497 3.194 3.194 346 1HD2 LEU 52 HD22 LEU 52 6.152 5.445 5.445 347 2HD2 LEU 52 HD21 LEU 52 5.316 3.872 3.872 348 3HD2 LEU 52 HD23 LEU 52 4.398 5.413 5.413 349 HA PRO 53 HA PRO 53 6.854 10.811 10.811 350 1HB PRO 53 HB2 PRO 53 6.649 12.304 12.304 351 2HB PRO 53 HB1 PRO 53 8.164 11.513 11.513 352 1HG PRO 53 HG1 PRO 53 6.183 10.502 10.502 353 2HG PRO 53 HG2 PRO 53 7.990 10.469 10.469 354 1HD PRO 53 HD1 PRO 53 6.410 8.269 8.269 355 2HD PRO 53 HD2 PRO 53 8.065 8.536 8.536 356 H ASP 54 HN ASP 54 5.501 12.766 12.766 357 HA ASP 54 HA ASP 54 3.019 12.113 12.113 358 1HB ASP 54 HB2 ASP 54 4.109 14.834 14.834 359 2HB ASP 54 HB1 ASP 54 2.613 14.621 14.621 360 H ASN 55 HN ASN 55 3.887 12.812 12.812 361 HA ASN 55 HA ASN 55 1.262 13.804 13.804 362 1HB ASN 55 HB2 ASN 55 2.173 13.950 13.950 363 2HB ASN 55 HB1 ASN 55 3.210 14.813 14.813 364 1HD2 ASN 55 HD21 ASN 55 4.914 11.926 11.926 365 2HD2 ASN 55 HD22 ASN 55 3.376 12.636 12.636 366 H VAL 56 HN VAL 56 2.428 10.735 10.735 367 HA VAL 56 HA VAL 56 0.975 9.470 9.470 368 HB VAL 56 HB VAL 56 2.462 8.063 8.063 369 1HG1 VAL 56 HG11 VAL 56 1.546 7.256 7.256 370 2HG1 VAL 56 HG13 VAL 56 2.663 6.283 6.283 371 3HG1 VAL 56 HG12 VAL 56 0.987 6.553 6.553 372 1HG2 VAL 56 HG22 VAL 56 3.558 9.168 9.168 373 2HG2 VAL 56 HG21 VAL 56 4.088 9.620 9.620 374 3HG2 VAL 56 HG23 VAL 56 4.404 7.973 7.973 375 H GLY 57 HN GLY 57 -0.733 7.652 7.652 376 1HA GLY 57 HA2 GLY 57 -1.872 8.344 8.344 377 2HA GLY 57 HA1 GLY 57 -2.875 8.653 8.653 378 H ILE 58 HN ILE 58 -3.361 6.350 6.350 379 HA ILE 58 HA ILE 58 -2.179 4.072 4.072 380 HB ILE 58 HB ILE 58 -1.453 3.208 3.208 381 1HG1 ILE 58 HG12 ILE 58 -1.582 6.154 6.154 382 2HG1 ILE 58 HG11 ILE 58 -2.796 4.933 4.933 383 1HG2 ILE 58 HG23 ILE 58 0.042 4.288 4.288 384 2HG2 ILE 58 HG22 ILE 58 0.023 5.783 5.783 385 3HG2 ILE 58 HG21 ILE 58 0.711 4.266 4.266 386 1HD1 ILE 58 HD11 ILE 58 -0.951 3.495 3.495 387 2HD1 ILE 58 HD13 ILE 58 0.235 4.798 4.798 388 3HD1 ILE 58 HD12 ILE 58 -1.083 5.114 5.114 389 H ILE 59 HN ILE 59 -3.241 2.943 2.943 390 HA ILE 59 HA ILE 59 -5.906 2.379 2.379 391 HB ILE 59 HB ILE 59 -5.062 1.935 1.935 392 1HG1 ILE 59 HG12 ILE 59 -3.149 1.098 1.098 393 2HG1 ILE 59 HG11 ILE 59 -4.201 -0.245 -0.245 394 1HG2 ILE 59 HG21 ILE 59 -6.914 0.462 0.462 395 2HG2 ILE 59 HG23 ILE 59 -6.596 -0.043 -0.043 396 3HG2 ILE 59 HG22 ILE 59 -7.419 1.515 1.515 397 1HD1 ILE 59 HD13 ILE 59 -4.907 -0.583 -0.583 398 2HD1 ILE 59 HD12 ILE 59 -3.698 0.673 0.673 399 3HD1 ILE 59 HD11 ILE 59 -3.153 -0.856 -0.856 400 H VAL 60 HN VAL 60 -6.126 4.909 4.909 401 HA VAL 60 HA VAL 60 -7.381 6.112 6.112 402 HB VAL 60 HB VAL 60 -4.584 6.398 6.398 403 1HG1 VAL 60 HG13 VAL 60 -5.026 7.871 7.871 404 2HG1 VAL 60 HG12 VAL 60 -5.991 8.978 8.978 405 3HG1 VAL 60 HG11 VAL 60 -4.233 8.758 8.758 406 1HG2 VAL 60 HG22 VAL 60 -5.757 6.570 6.570 407 2HG2 VAL 60 HG21 VAL 60 -4.730 8.028 8.028 408 3HG2 VAL 60 HG23 VAL 60 -6.519 8.122 8.122 409 H GLU 61 HN GLU 61 -8.897 7.603 7.603 410 HA GLU 61 HA GLU 61 -9.144 9.302 9.302 411 1HB GLU 61 HB2 GLU 61 -8.802 7.532 7.532 412 2HB GLU 61 HB1 GLU 61 -10.381 6.865 6.865 413 1HG GLU 61 HG2 GLU 61 -10.525 8.382 8.382 414 2HG GLU 61 HG1 GLU 61 -11.501 9.016 9.016 415 H GLY 62 HN GLY 62 -12.015 8.704 8.704 416 1HA GLY 62 HA2 GLY 62 -12.863 8.692 8.692 417 2HA GLY 62 HA1 GLY 62 -13.840 8.895 8.895 418 H GLU 63 HN GLU 63 -11.936 6.470 6.470 419 HA GLU 63 HA GLU 63 -12.283 4.486 4.486 420 1HB GLU 63 HB2 GLU 63 -14.274 5.562 5.562 421 2HB GLU 63 HB1 GLU 63 -15.232 4.969 4.969 422 1HG GLU 63 HG2 GLU 63 -14.757 2.586 2.586 423 2HG GLU 63 HG1 GLU 63 -13.738 3.188 3.188 424 H LYS 64 HN LYS 64 -14.182 4.904 4.904 425 HA LYS 64 HA LYS 64 -14.279 1.989 1.989 426 1HB LYS 64 HB2 LYS 64 -16.315 3.703 3.703 427 2HB LYS 64 HB1 LYS 64 -15.702 4.006 4.006 428 1HG LYS 64 HG2 LYS 64 -17.524 2.417 2.417 429 2HG LYS 64 HG1 LYS 64 -16.044 1.514 1.514 430 1HD LYS 64 HD2 LYS 64 -15.917 0.499 0.499 431 2HD LYS 64 HD1 LYS 64 -17.206 1.576 1.576 432 1HE LYS 64 HE2 LYS 64 -17.632 -0.564 -0.564 433 2HE LYS 64 HE1 LYS 64 -17.989 -0.790 -0.790 434 1HZ LYS 64 HZ2 LYS 64 -19.208 1.274 1.274 435 2HZ LYS 64 HZ1 LYS 64 -19.929 -0.180 -0.180 436 3HZ LYS 64 HZ3 LYS 64 -19.541 1.017 1.017 437 H CYS 65 HN CYS 65 -13.743 0.963 0.963 438 HA CYS 65 HA CYS 65 -11.493 2.257 2.257 439 1HB CYS 65 HB2 CYS 65 -11.188 -0.102 -0.102 440 2HB CYS 65 HB1 CYS 65 -12.649 -0.589 -0.589 441 H HIS 66 HN HIS 66 -11.496 2.685 2.685 442 HA HIS 66 HA HIS 66 -13.596 2.052 2.052 443 1HB HIS 66 HB2 HIS 66 -14.293 4.551 4.551 444 2HB HIS 66 HB1 HIS 66 -14.992 3.792 3.792 445 HD1 HIS 66 HD1 HIS 66 -12.312 6.330 6.330 446 HD2 HIS 66 HD2 HIS 66 -14.268 4.813 4.813 447 HE1 HIS 66 HE1 HIS 66 -11.630 7.767 7.767 448 HE2 HIS 66 HE2 HIS 66 -12.842 6.825 6.825 449 H SER 67 HN SER 67 -12.875 4.020 4.020 450 HA SER 67 HA SER 67 -10.387 5.059 5.059 451 1HB SER 67 HB2 SER 67 -10.695 2.416 2.416 452 2HB SER 67 HB1 SER 67 -9.396 3.633 3.633 453 HG SER 67 HG SER 67 -9.762 2.656 2.656 454 1HN NH2 68 H1 NH2 68 -11.849 6.142 6.142 455 2HN NH2 68 H2 NH2 68 -10.285 5.919 5.919 Start of MODEL 5 1 1H VAL 1 HT3 VAL 1 6.164 12.781 12.781 2 2H VAL 1 HT2 VAL 1 7.414 11.958 11.958 3 3H VAL 1 HT1 VAL 1 7.706 12.682 12.682 4 HA VAL 1 HA VAL 1 6.134 11.228 11.228 5 HB VAL 1 HB VAL 1 7.455 9.068 9.068 6 1HG1 VAL 1 HG11 VAL 1 8.075 10.902 10.902 7 2HG1 VAL 1 HG13 VAL 1 9.082 11.674 11.674 8 3HG1 VAL 1 HG12 VAL 1 9.515 10.042 10.042 9 1HG2 VAL 1 HG22 VAL 1 7.987 9.195 9.195 10 2HG2 VAL 1 HG21 VAL 1 9.446 8.980 8.980 11 3HG2 VAL 1 HG23 VAL 1 9.081 10.594 10.594 12 H ARG 2 HN ARG 2 5.370 8.796 8.796 13 HA ARG 2 HA ARG 2 3.612 8.703 8.703 14 1HB ARG 2 HB2 ARG 2 3.193 7.564 7.564 15 2HB ARG 2 HB1 ARG 2 1.930 7.723 7.723 16 1HG ARG 2 HG2 ARG 2 1.812 10.152 10.152 17 2HG ARG 2 HG1 ARG 2 3.375 10.152 10.152 18 1HD ARG 2 HD2 ARG 2 1.923 10.362 10.362 19 2HD ARG 2 HD1 ARG 2 2.356 8.621 8.621 20 HE ARG 2 HE ARG 2 0.174 8.047 8.047 21 1HH1 ARG 2 HH11 ARG 2 0.439 11.475 11.475 22 2HH1 ARG 2 HH12 ARG 2 -1.262 11.760 11.760 23 1HH2 ARG 2 HH21 ARG 2 -2.096 8.478 8.478 24 2HH2 ARG 2 HH22 ARG 2 -2.723 10.036 10.036 25 H ASP 3 HN ASP 3 3.170 6.343 6.343 26 HA ASP 3 HA ASP 3 4.583 4.344 4.344 27 1HB ASP 3 HB2 ASP 3 4.471 4.147 4.147 28 2HB ASP 3 HB1 ASP 3 5.406 3.152 3.152 29 H GLY 4 HN GLY 4 2.838 2.669 2.669 30 1HA GLY 4 HA2 GLY 4 0.972 2.500 2.500 31 2HA GLY 4 HA1 GLY 4 0.277 3.320 3.320 32 H TYR 5 HN TYR 5 -0.941 1.095 1.095 33 HA TYR 5 HA TYR 5 0.594 -0.931 -0.931 34 1HB TYR 5 HB2 TYR 5 -2.354 -0.446 -0.446 35 2HB TYR 5 HB1 TYR 5 -1.950 -1.510 -1.510 36 HD1 TYR 5 HD2 TYR 5 -1.446 -1.018 -1.018 37 HD2 TYR 5 HD1 TYR 5 -1.286 -3.748 -3.748 38 HE1 TYR 5 HE2 TYR 5 -1.201 -2.910 -2.910 39 HE2 TYR 5 HE1 TYR 5 -1.073 -5.636 -5.636 40 HH TYR 5 HH TYR 5 -1.578 -6.241 -6.241 41 H ILE 6 HN ILE 6 0.470 -1.028 -1.028 42 HA ILE 6 HA ILE 6 -0.022 1.673 1.673 43 HB ILE 6 HB ILE 6 2.232 0.965 0.965 44 1HG1 ILE 6 HG12 ILE 6 0.462 1.126 1.126 45 2HG1 ILE 6 HG11 ILE 6 0.970 2.527 2.527 46 1HG2 ILE 6 HG23 ILE 6 1.822 -1.499 -1.499 47 2HG2 ILE 6 HG22 ILE 6 0.917 -1.269 -1.269 48 3HG2 ILE 6 HG21 ILE 6 2.678 -0.912 -0.912 49 1HD1 ILE 6 HD13 ILE 6 2.879 0.661 0.661 50 2HD1 ILE 6 HD12 ILE 6 2.335 2.303 2.303 51 3HD1 ILE 6 HD11 ILE 6 3.358 2.115 2.115 52 H ALA 7 HN ALA 7 -1.485 1.993 1.993 53 HA ALA 7 HA ALA 7 -3.433 -0.079 -0.079 54 1HB ALA 7 HB3 ALA 7 -4.379 1.894 1.894 55 2HB ALA 7 HB2 ALA 7 -3.817 3.005 3.005 56 3HB ALA 7 HB1 ALA 7 -5.113 1.796 1.796 57 H GLN 8 HN GLN 8 -4.598 2.075 2.075 58 HA GLN 8 HA GLN 8 -2.632 2.097 2.097 59 1HB GLN 8 HB2 GLN 8 -5.706 1.814 1.814 60 2HB GLN 8 HB1 GLN 8 -4.603 2.025 2.025 61 1HG GLN 8 HG2 GLN 8 -3.550 -0.160 -0.160 62 2HG GLN 8 HG1 GLN 8 -4.392 -0.370 -0.370 63 1HE2 GLN 8 HE22 GLN 8 -7.311 -1.742 -1.742 64 2HE2 GLN 8 HE21 GLN 8 -6.341 -1.454 -1.454 65 HA PRO 9 HA PRO 9 -2.458 5.574 5.574 66 1HB PRO 9 HB2 PRO 9 -2.433 7.236 7.236 67 2HB PRO 9 HB1 PRO 9 -1.137 7.132 7.132 68 1HG PRO 9 HG1 PRO 9 -0.915 5.736 5.736 69 2HG PRO 9 HG2 PRO 9 -0.512 4.909 4.909 70 1HD PRO 9 HD1 PRO 9 -3.149 4.728 4.728 71 2HD PRO 9 HD2 PRO 9 -2.134 3.423 3.423 72 H GLU 10 HN GLU 10 -5.398 5.474 5.474 73 HA GLU 10 HA GLU 10 -5.979 8.365 8.365 74 1HB GLU 10 HB2 GLU 10 -7.921 6.293 6.293 75 2HB GLU 10 HB1 GLU 10 -8.198 8.039 8.039 76 1HG GLU 10 HG2 GLU 10 -7.863 7.892 7.892 77 2HG GLU 10 HG1 GLU 10 -6.337 8.578 8.578 78 H ASN 11 HN ASN 11 -7.791 5.232 5.232 79 HA ASN 11 HA ASN 11 -6.855 4.857 4.857 80 1HB ASN 11 HB2 ASN 11 -8.840 6.540 6.540 81 2HB ASN 11 HB1 ASN 11 -9.929 5.367 5.367 82 1HD2 ASN 11 HD22 ASN 11 -10.015 4.687 4.687 83 2HD2 ASN 11 HD21 ASN 11 -10.779 5.668 5.668 84 H CYS 12 HN CYS 12 -7.265 2.597 2.597 85 HA CYS 12 HA CYS 12 -9.194 1.090 1.090 86 1HB CYS 12 HB2 CYS 12 -6.862 1.298 1.298 87 2HB CYS 12 HB1 CYS 12 -7.886 -0.166 -0.166 88 H VAL 13 HN VAL 13 -7.292 -1.171 -1.171 89 HA VAL 13 HA VAL 13 -5.177 -0.917 -0.917 90 HB VAL 13 HB VAL 13 -5.370 -3.531 -3.531 91 1HG1 VAL 13 HG11 VAL 13 -7.155 -1.607 -1.607 92 2HG1 VAL 13 HG13 VAL 13 -6.835 -3.337 -3.337 93 3HG1 VAL 13 HG12 VAL 13 -5.490 -2.172 -2.172 94 1HG2 VAL 13 HG22 VAL 13 -7.213 -3.793 -3.793 95 2HG2 VAL 13 HG21 VAL 13 -7.628 -4.483 -4.483 96 3HG2 VAL 13 HG23 VAL 13 -8.345 -2.908 -2.908 97 H TYR 14 HN TYR 14 -3.517 -2.518 -2.518 98 HA TYR 14 HA TYR 14 -3.898 -2.717 -2.717 99 1HB TYR 14 HB2 TYR 14 -1.545 -2.415 -2.415 100 2HB TYR 14 HB1 TYR 14 -1.386 -3.986 -3.986 101 HD1 TYR 14 HD1 TYR 14 -2.594 -3.461 -3.461 102 HD2 TYR 14 HD2 TYR 14 0.036 -1.105 -1.105 103 HE1 TYR 14 HE1 TYR 14 -1.783 -2.294 -2.294 104 HE2 TYR 14 HE2 TYR 14 0.851 0.076 0.076 105 HH TYR 14 HH TYR 14 -0.535 -0.508 -0.508 106 H HIS 15 HN HIS 15 -2.444 -5.402 -5.402 107 HA HIS 15 HA HIS 15 -3.654 -6.959 -6.959 108 1HB HIS 15 HB2 HIS 15 -4.327 -7.384 -7.384 109 2HB HIS 15 HB1 HIS 15 -4.317 -8.717 -8.717 110 HD1 HIS 15 HD1 HIS 15 -6.359 -5.721 -5.721 111 HD2 HIS 15 HD2 HIS 15 -6.282 -8.548 -8.548 112 HE1 HIS 15 HE1 HIS 15 -8.534 -5.490 -5.490 113 HE2 HIS 15 HE2 HIS 15 -8.430 -7.192 -7.192 114 H CYS 16 HN CYS 16 -2.227 -9.177 -9.177 115 HA CYS 16 HA CYS 16 0.048 -8.559 -8.559 116 1HB CYS 16 HB2 CYS 16 0.575 -7.137 -7.137 117 2HB CYS 16 HB1 CYS 16 0.333 -8.593 -8.593 118 H PHE 17 HN PHE 17 1.303 -10.622 -10.622 119 HA PHE 17 HA PHE 17 -0.390 -12.854 -12.854 120 1HB PHE 17 HB2 PHE 17 2.572 -12.588 -12.588 121 2HB PHE 17 HB1 PHE 17 1.425 -13.920 -13.920 122 HD1 PHE 17 HD1 PHE 17 -0.771 -13.092 -13.092 123 HD2 PHE 17 HD2 PHE 17 2.866 -10.796 -10.796 124 HE1 PHE 17 HE1 PHE 17 -1.333 -11.978 -11.978 125 HE2 PHE 17 HE2 PHE 17 2.290 -9.691 -9.691 126 HZ PHE 17 HZ PHE 17 0.198 -10.284 -10.284 127 HA PRO 18 HA PRO 18 1.971 -12.502 -12.502 128 1HB PRO 18 HB2 PRO 18 1.904 -15.576 -15.576 129 2HB PRO 18 HB1 PRO 18 1.675 -14.465 -14.465 130 1HG PRO 18 HG1 PRO 18 -0.503 -15.513 -15.513 131 2HG PRO 18 HG2 PRO 18 -0.494 -13.725 -13.725 132 1HD PRO 18 HD1 PRO 18 0.164 -15.169 -15.169 133 2HD PRO 18 HD2 PRO 18 -0.844 -13.681 -13.681 134 H GLY 19 HN GLY 19 3.912 -11.813 -11.813 135 1HA GLY 19 HA2 GLY 19 6.192 -12.923 -12.923 136 2HA GLY 19 HA1 GLY 19 5.951 -13.418 -13.418 137 H SER 20 HN SER 20 7.979 -11.341 -11.341 138 HA SER 20 HA SER 20 6.666 -8.842 -8.842 139 1HB SER 20 HB2 SER 20 9.656 -9.543 -9.543 140 2HB SER 20 HB1 SER 20 8.966 -7.916 -7.916 141 HG SER 20 HG SER 20 9.665 -9.042 -9.042 142 H SER 21 HN SER 21 7.430 -11.133 -11.133 143 HA SER 21 HA SER 21 8.826 -9.965 -9.965 144 1HB SER 21 HB2 SER 21 6.459 -11.799 -11.799 145 2HB SER 21 HB1 SER 21 8.143 -11.843 -11.843 146 HG SER 21 HG SER 21 7.988 -13.435 -13.435 147 H GLY 22 HN GLY 22 5.431 -9.274 -9.274 148 1HA GLY 22 HA2 GLY 22 5.120 -7.961 -7.961 149 2HA GLY 22 HA1 GLY 22 3.918 -8.133 -8.133 150 H CYS 23 HN CYS 23 4.434 -6.892 -6.892 151 HA CYS 23 HA CYS 23 4.549 -4.295 -4.295 152 1HB CYS 23 HB2 CYS 23 4.094 -5.008 -5.008 153 2HB CYS 23 HB1 CYS 23 3.880 -3.398 -3.398 154 H ASP 24 HN ASP 24 7.219 -6.077 -6.077 155 HA ASP 24 HA ASP 24 8.477 -3.818 -3.818 156 1HB ASP 24 HB2 ASP 24 9.282 -6.209 -6.209 157 2HB ASP 24 HB1 ASP 24 9.796 -6.236 -6.236 158 H THR 25 HN THR 25 8.542 -5.317 -5.317 159 HA THR 25 HA THR 25 10.091 -3.589 -3.589 160 HB THR 25 HB THR 25 7.550 -4.815 -4.815 161 HG1 THR 25 HG1 THR 25 8.184 -6.825 -6.825 162 1HG2 THR 25 HG23 THR 25 10.541 -4.857 -4.857 163 2HG2 THR 25 HG22 THR 25 9.177 -5.555 -5.555 164 3HG2 THR 25 HG21 THR 25 9.270 -3.776 -3.776 165 H LEU 26 HN LEU 26 6.506 -3.505 -3.505 166 HA LEU 26 HA LEU 26 6.035 -1.216 -1.216 167 1HB LEU 26 HB2 LEU 26 4.430 -2.334 -2.334 168 2HB LEU 26 HB1 LEU 26 3.857 -1.015 -1.015 169 HG LEU 26 HG LEU 26 4.573 -3.804 -3.804 170 1HD1 LEU 26 HD12 LEU 26 2.695 -3.965 -3.965 171 2HD1 LEU 26 HD11 LEU 26 1.808 -2.669 -2.669 172 3HD1 LEU 26 HD13 LEU 26 2.125 -4.242 -4.242 173 1HD2 LEU 26 HD23 LEU 26 3.015 -1.426 -1.426 174 2HD2 LEU 26 HD22 LEU 26 4.647 -1.999 -1.999 175 3HD2 LEU 26 HD21 LEU 26 3.213 -3.055 -3.055 176 H CYS 27 HN CYS 27 6.607 -1.667 -1.667 177 HA CYS 27 HA CYS 27 6.156 0.878 0.878 178 1HB CYS 27 HB2 CYS 27 6.821 -1.272 -1.272 179 2HB CYS 27 HB1 CYS 27 8.514 -0.795 -0.795 180 H LYS 28 HN LYS 28 9.133 -0.497 -0.497 181 HA LYS 28 HA LYS 28 10.638 1.846 1.846 182 1HB LYS 28 HB2 LYS 28 11.163 -0.543 -0.543 183 2HB LYS 28 HB1 LYS 28 12.320 0.831 0.831 184 1HG LYS 28 HG2 LYS 28 12.520 0.498 0.498 185 2HG LYS 28 HG1 LYS 28 11.263 -0.782 -0.782 186 1HD LYS 28 HD2 LYS 28 12.698 -2.322 -2.322 187 2HD LYS 28 HD1 LYS 28 13.895 -1.030 -1.030 188 1HE LYS 28 HE2 LYS 28 14.675 -2.567 -2.567 189 2HE LYS 28 HE1 LYS 28 14.534 -0.842 -0.842 190 1HZ LYS 28 HZ1 LYS 28 12.503 -2.961 -2.961 191 2HZ LYS 28 HZ3 LYS 28 13.655 -2.417 -2.417 192 3HZ LYS 28 HZ2 LYS 28 12.459 -1.353 -1.353 193 H GLU 29 HN GLU 29 8.708 0.823 0.823 194 HA GLU 29 HA GLU 29 9.666 3.120 3.120 195 1HB GLU 29 HB2 GLU 29 7.913 2.634 2.634 196 2HB GLU 29 HB1 GLU 29 9.079 1.308 1.308 197 1HG GLU 29 HG2 GLU 29 7.437 0.097 0.097 198 2HG GLU 29 HG1 GLU 29 6.231 1.423 1.423 199 H LYS 30 HN LYS 30 6.923 2.533 2.533 200 HA LYS 30 HA LYS 30 5.660 5.016 5.016 201 1HB LYS 30 HB2 LYS 30 5.248 3.154 3.154 202 2HB LYS 30 HB1 LYS 30 4.265 4.633 4.633 203 1HG LYS 30 HG2 LYS 30 4.509 2.307 2.307 204 2HG LYS 30 HG1 LYS 30 3.210 2.422 2.422 205 1HD LYS 30 HD2 LYS 30 2.209 4.326 4.326 206 2HD LYS 30 HD1 LYS 30 3.648 4.716 4.716 207 1HE LYS 30 HE2 LYS 30 1.898 2.199 2.199 208 2HE LYS 30 HE1 LYS 30 1.802 3.731 3.731 209 1HZ LYS 30 HZ2 LYS 30 4.113 3.406 3.406 210 2HZ LYS 30 HZ1 LYS 30 4.165 1.941 1.941 211 3HZ LYS 30 HZ3 LYS 30 3.137 2.104 2.104 212 H GLY 31 HN GLY 31 8.105 3.939 3.939 213 1HA GLY 31 HA2 GLY 31 9.830 5.438 5.438 214 2HA GLY 31 HA1 GLY 31 8.665 6.811 6.811 215 H GLY 32 HN GLY 32 8.404 3.599 3.599 216 1HA GLY 32 HA2 GLY 32 8.896 4.930 4.930 217 2HA GLY 32 HA1 GLY 32 7.892 3.448 3.448 218 H THR 33 HN THR 33 10.602 3.924 3.924 219 HA THR 33 HA THR 33 12.557 2.999 2.999 220 HB THR 33 HB THR 33 12.720 2.867 2.867 221 HG1 THR 33 HG1 THR 33 13.229 5.084 5.084 222 1HG2 THR 33 HG21 THR 33 14.707 3.661 3.661 223 2HG2 THR 33 HG23 THR 33 15.091 3.620 3.620 224 3HG2 THR 33 HG22 THR 33 14.711 2.099 2.099 225 H SER 34 HN SER 34 10.228 1.235 1.235 226 HA SER 34 HA SER 34 11.122 -1.175 -1.175 227 1HB SER 34 HB2 SER 34 11.529 -0.799 -0.799 228 2HB SER 34 HB1 SER 34 11.646 -2.373 -2.373 229 HG SER 34 HG SER 34 13.164 -0.404 -0.404 230 H GLY 35 HN GLY 35 9.513 -2.964 -2.964 231 1HA GLY 35 HA2 GLY 35 7.257 -2.174 -2.174 232 2HA GLY 35 HA1 GLY 35 7.085 -2.078 -2.078 233 H HIS 36 HN HIS 36 5.652 -4.216 -4.216 234 HA HIS 36 HA HIS 36 6.949 -6.477 -6.477 235 1HB HIS 36 HB2 HIS 36 6.906 -7.811 -7.811 236 2HB HIS 36 HB1 HIS 36 8.161 -6.542 -6.542 237 HD1 HIS 36 HD1 HIS 36 7.508 -4.385 -4.385 238 HD2 HIS 36 HD2 HIS 36 4.977 -7.705 -7.705 239 HE1 HIS 36 HE1 HIS 36 6.188 -4.055 -4.055 240 HE2 HIS 36 HE2 HIS 36 4.691 -6.086 -6.086 241 H CYS 37 HN CYS 37 4.961 -8.200 -8.200 242 HA CYS 37 HA CYS 37 2.524 -6.715 -6.715 243 1HB CYS 37 HB2 CYS 37 3.271 -9.534 -9.534 244 2HB CYS 37 HB1 CYS 37 1.671 -8.740 -8.740 245 H GLY 38 HN GLY 38 0.581 -7.689 -7.689 246 1HA GLY 38 HA2 GLY 38 1.119 -9.642 -9.642 247 2HA GLY 38 HA1 GLY 38 1.289 -7.935 -7.935 248 H PHE 39 HN PHE 39 -0.962 -9.401 -9.401 249 HA PHE 39 HA PHE 39 -3.085 -8.798 -8.798 250 1HB PHE 39 HB2 PHE 39 -2.694 -11.176 -11.176 251 2HB PHE 39 HB1 PHE 39 -3.231 -10.411 -10.411 252 HD1 PHE 39 HD2 PHE 39 -4.291 -10.644 -10.644 253 HD2 PHE 39 HD1 PHE 39 -5.515 -10.767 -10.767 254 HE1 PHE 39 HE2 PHE 39 -6.605 -11.113 -11.113 255 HE2 PHE 39 HE1 PHE 39 -7.830 -11.238 -11.238 256 HZ PHE 39 HZ PHE 39 -8.386 -11.440 -11.440 257 H LYS 40 HN LYS 40 -5.132 -7.824 -7.824 258 HA LYS 40 HA LYS 40 -4.930 -6.912 -6.912 259 1HB LYS 40 HB2 LYS 40 -5.848 -4.611 -4.611 260 2HB LYS 40 HB1 LYS 40 -4.117 -4.733 -4.733 261 1HG LYS 40 HG2 LYS 40 -4.590 -4.973 -4.973 262 2HG LYS 40 HG1 LYS 40 -6.358 -5.073 -5.073 263 1HD LYS 40 HD2 LYS 40 -4.799 -2.571 -2.571 264 2HD LYS 40 HD1 LYS 40 -5.271 -2.850 -2.850 265 1HE LYS 40 HE2 LYS 40 -6.967 -1.440 -1.440 266 2HE LYS 40 HE1 LYS 40 -7.705 -3.064 -3.064 267 1HZ LYS 40 HZ1 LYS 40 -6.630 -2.125 -2.125 268 2HZ LYS 40 HZ3 LYS 40 -8.252 -1.991 -1.991 269 3HZ LYS 40 HZ2 LYS 40 -7.546 -3.522 -3.522 270 H VAL 41 HN VAL 41 -7.571 -6.016 -6.016 271 HA VAL 41 HA VAL 41 -9.003 -7.526 -7.526 272 HB VAL 41 HB VAL 41 -10.097 -7.629 -7.629 273 1HG1 VAL 41 HG12 VAL 41 -9.999 -9.587 -9.587 274 2HG1 VAL 41 HG11 VAL 41 -10.928 -9.846 -9.846 275 3HG1 VAL 41 HG13 VAL 41 -11.365 -8.489 -8.489 276 1HG2 VAL 41 HG23 VAL 41 -7.745 -9.429 -9.429 277 2HG2 VAL 41 HG22 VAL 41 -7.811 -8.322 -8.322 278 3HG2 VAL 41 HG21 VAL 41 -8.861 -9.778 -9.778 279 H GLY 42 HN GLY 42 -11.169 -6.394 -6.394 280 1HA GLY 42 HA2 GLY 42 -12.293 -4.372 -4.372 281 2HA GLY 42 HA1 GLY 42 -10.684 -3.559 -3.559 282 H HIS 43 HN HIS 43 -9.665 -4.776 -4.776 283 HA HIS 43 HA HIS 43 -11.719 -4.863 -4.863 284 1HB HIS 43 HB2 HIS 43 -8.819 -3.893 -3.893 285 2HB HIS 43 HB1 HIS 43 -9.886 -4.267 -4.267 286 HD1 HIS 43 HD1 HIS 43 -8.792 -1.512 -1.512 287 HD2 HIS 43 HD2 HIS 43 -12.422 -2.500 -2.500 288 HE1 HIS 43 HE1 HIS 43 -10.110 0.634 0.634 289 HE2 HIS 43 HE2 HIS 43 -12.315 -0.019 -0.019 290 H GLY 44 HN GLY 44 -8.116 -5.881 -5.881 291 1HA GLY 44 HA2 GLY 44 -8.529 -8.384 -8.384 292 2HA GLY 44 HA1 GLY 44 -8.839 -8.351 -8.351 293 H LEU 45 HN LEU 45 -6.860 -9.216 -9.216 294 HA LEU 45 HA LEU 45 -4.423 -8.620 -8.620 295 1HB LEU 45 HB2 LEU 45 -4.959 -10.687 -10.687 296 2HB LEU 45 HB1 LEU 45 -5.000 -9.638 -9.638 297 HG LEU 45 HG LEU 45 -2.579 -9.142 -9.142 298 1HD1 LEU 45 HD13 LEU 45 -2.321 -9.393 -9.393 299 2HD1 LEU 45 HD12 LEU 45 -2.557 -11.175 -11.175 300 3HD1 LEU 45 HD11 LEU 45 -1.135 -10.372 -10.372 301 1HD2 LEU 45 HD23 LEU 45 -3.301 -11.074 -11.074 302 2HD2 LEU 45 HD22 LEU 45 -1.735 -11.431 -11.431 303 3HD2 LEU 45 HD21 LEU 45 -3.259 -12.162 -12.162 304 H ALA 46 HN ALA 46 -2.647 -7.174 -7.174 305 HA ALA 46 HA ALA 46 -3.449 -4.944 -4.944 306 1HB ALA 46 HB2 ALA 46 -3.067 -4.953 -4.953 307 2HB ALA 46 HB1 ALA 46 -3.147 -3.439 -3.439 308 3HB ALA 46 HB3 ALA 46 -4.593 -4.512 -4.512 309 H CYS 47 HN CYS 47 -1.065 -3.405 -3.405 310 HA CYS 47 HA CYS 47 0.700 -5.483 -5.483 311 1HB CYS 47 HB2 CYS 47 2.466 -4.999 -4.999 312 2HB CYS 47 HB1 CYS 47 1.095 -6.022 -6.022 313 H TRP 48 HN TRP 48 3.101 -3.957 -3.957 314 HA TRP 48 HA TRP 48 2.151 -1.703 -1.703 315 1HB TRP 48 HB2 TRP 48 2.661 -3.671 -3.671 316 2HB TRP 48 HB1 TRP 48 4.238 -3.872 -3.872 317 HD1 TRP 48 HD1 TRP 48 6.234 -2.202 -2.202 318 HE1 TRP 48 HE1 TRP 48 6.564 -0.538 -0.538 319 HE3 TRP 48 HE3 TRP 48 1.461 -2.237 -2.237 320 HZ2 TRP 48 HZ2 TRP 48 4.856 0.813 0.813 321 HZ3 TRP 48 HZ3 TRP 48 0.863 -0.764 -0.764 322 HH2 TRP 48 HH2 TRP 48 2.538 0.754 0.754 323 H CYS 49 HN CYS 49 3.825 0.029 0.029 324 HA CYS 49 HA CYS 49 6.253 -0.264 -0.264 325 1HB CYS 49 HB2 CYS 49 4.161 1.843 1.843 326 2HB CYS 49 HB1 CYS 49 5.906 2.227 2.227 327 H ASN 50 HN ASN 50 7.807 1.207 1.207 328 HA ASN 50 HA ASN 50 6.812 2.981 2.981 329 1HB ASN 50 HB2 ASN 50 9.393 1.316 1.316 330 2HB ASN 50 HB1 ASN 50 9.436 2.894 2.894 331 1HD2 ASN 50 HD21 ASN 50 7.644 1.839 1.839 332 2HD2 ASN 50 HD22 ASN 50 8.096 3.214 3.214 333 H ALA 51 HN ALA 51 7.362 5.096 5.096 334 HA ALA 51 HA ALA 51 8.416 6.856 6.856 335 1HB ALA 51 HB2 ALA 51 10.600 5.728 5.728 336 2HB ALA 51 HB1 ALA 51 10.565 5.208 5.208 337 3HB ALA 51 HB3 ALA 51 10.674 6.957 6.957 338 H LEU 52 HN LEU 52 6.227 6.401 6.401 339 HA LEU 52 HA LEU 52 6.870 6.709 6.709 340 1HB LEU 52 HB2 LEU 52 4.213 6.420 6.420 341 2HB LEU 52 HB1 LEU 52 4.272 6.939 6.939 342 HG LEU 52 HG LEU 52 5.525 4.322 4.322 343 1HD1 LEU 52 HD13 LEU 52 2.689 4.833 4.833 344 2HD1 LEU 52 HD12 LEU 52 3.421 3.210 3.210 345 3HD1 LEU 52 HD11 LEU 52 3.107 4.281 4.281 346 1HD2 LEU 52 HD21 LEU 52 6.214 5.297 5.297 347 2HD2 LEU 52 HD23 LEU 52 5.530 3.630 3.630 348 3HD2 LEU 52 HD22 LEU 52 4.525 5.035 5.035 349 HA PRO 53 HA PRO 53 6.432 11.035 11.035 350 1HB PRO 53 HB2 PRO 53 6.521 12.216 12.216 351 2HB PRO 53 HB1 PRO 53 7.955 11.472 11.472 352 1HG PRO 53 HG1 PRO 53 6.089 10.180 10.180 353 2HG PRO 53 HG2 PRO 53 7.897 10.223 10.223 354 1HD PRO 53 HD1 PRO 53 6.442 8.059 8.059 355 2HD PRO 53 HD2 PRO 53 7.991 8.573 8.573 356 H ASP 54 HN ASP 54 5.124 12.992 12.992 357 HA ASP 54 HA ASP 54 2.504 12.386 12.386 358 1HB ASP 54 HB2 ASP 54 3.819 14.964 14.964 359 2HB ASP 54 HB1 ASP 54 2.179 14.901 14.901 360 H ASN 55 HN ASN 55 3.880 12.380 12.380 361 HA ASN 55 HA ASN 55 1.416 13.297 13.297 362 1HB ASN 55 HB2 ASN 55 2.622 13.003 13.003 363 2HB ASN 55 HB1 ASN 55 3.509 14.084 14.084 364 1HD2 ASN 55 HD21 ASN 55 5.323 10.652 10.652 365 2HD2 ASN 55 HD22 ASN 55 3.806 11.211 11.211 366 H VAL 56 HN VAL 56 2.346 10.477 10.477 367 HA VAL 56 HA VAL 56 1.016 8.814 8.814 368 HB VAL 56 HB VAL 56 2.279 7.610 7.610 369 1HG1 VAL 56 HG11 VAL 56 1.964 6.710 6.710 370 2HG1 VAL 56 HG13 VAL 56 2.670 5.732 5.732 371 3HG1 VAL 56 HG12 VAL 56 0.936 6.167 6.167 372 1HG2 VAL 56 HG21 VAL 56 3.830 8.574 8.574 373 2HG2 VAL 56 HG23 VAL 56 4.071 9.138 9.138 374 3HG2 VAL 56 HG22 VAL 56 4.467 7.459 7.459 375 H GLY 57 HN GLY 57 -0.470 7.048 7.048 376 1HA GLY 57 HA2 GLY 57 -1.723 8.495 8.495 377 2HA GLY 57 HA1 GLY 57 -2.701 8.201 8.201 378 H ILE 58 HN ILE 58 -3.273 6.596 6.596 379 HA ILE 58 HA ILE 58 -2.153 4.042 4.042 380 HB ILE 58 HB ILE 58 -1.424 3.716 3.716 381 1HG1 ILE 58 HG12 ILE 58 -1.351 6.786 6.786 382 2HG1 ILE 58 HG11 ILE 58 -2.649 5.811 5.811 383 1HG2 ILE 58 HG21 ILE 58 0.161 4.049 4.049 384 2HG2 ILE 58 HG23 ILE 58 0.255 5.793 5.793 385 3HG2 ILE 58 HG22 ILE 58 0.824 4.547 4.547 386 1HD1 ILE 58 HD12 ILE 58 0.356 5.538 5.538 387 2HD1 ILE 58 HD11 ILE 58 -0.877 6.415 6.415 388 3HD1 ILE 58 HD13 ILE 58 -1.015 4.634 4.634 389 H ILE 59 HN ILE 59 -3.124 3.028 3.028 390 HA ILE 59 HA ILE 59 -5.892 3.025 3.025 391 HB ILE 59 HB ILE 59 -5.151 2.207 2.207 392 1HG1 ILE 59 HG12 ILE 59 -3.246 1.229 1.229 393 2HG1 ILE 59 HG11 ILE 59 -4.458 0.022 0.022 394 1HG2 ILE 59 HG23 ILE 59 -7.475 2.150 2.150 395 2HG2 ILE 59 HG22 ILE 59 -6.969 1.013 1.013 396 3HG2 ILE 59 HG21 ILE 59 -6.874 0.518 0.518 397 1HD1 ILE 59 HD12 ILE 59 -5.194 0.011 0.011 398 2HD1 ILE 59 HD11 ILE 59 -3.556 0.736 0.736 399 3HD1 ILE 59 HD13 ILE 59 -3.700 -0.868 -0.868 400 H VAL 60 HN VAL 60 -7.385 4.460 4.460 401 HA VAL 60 HA VAL 60 -6.552 6.241 6.241 402 HB VAL 60 HB VAL 60 -8.344 6.603 6.603 403 1HG1 VAL 60 HG12 VAL 60 -8.472 8.217 8.217 404 2HG1 VAL 60 HG11 VAL 60 -9.209 8.684 8.684 405 3HG1 VAL 60 HG13 VAL 60 -9.789 7.213 7.213 406 1HG2 VAL 60 HG22 VAL 60 -5.957 7.198 7.198 407 2HG2 VAL 60 HG21 VAL 60 -6.992 8.666 8.666 408 3HG2 VAL 60 HG23 VAL 60 -6.072 8.268 8.268 409 H GLU 61 HN GLU 61 -7.181 5.250 5.250 410 HA GLU 61 HA GLU 61 -8.202 4.039 4.039 411 1HB GLU 61 HB2 GLU 61 -10.062 5.549 5.549 412 2HB GLU 61 HB1 GLU 61 -10.739 4.653 4.653 413 1HG GLU 61 HG2 GLU 61 -11.448 2.809 2.809 414 2HG GLU 61 HG1 GLU 61 -10.414 3.363 3.363 415 H GLY 62 HN GLY 62 -10.601 2.497 2.497 416 1HA GLY 62 HA2 GLY 62 -9.041 0.717 0.717 417 2HA GLY 62 HA1 GLY 62 -9.674 -0.028 -0.028 418 H GLU 63 HN GLU 63 -10.892 2.714 2.714 419 HA GLU 63 HA GLU 63 -13.543 1.535 1.535 420 1HB GLU 63 HB2 GLU 63 -13.095 3.729 3.729 421 2HB GLU 63 HB1 GLU 63 -12.664 4.433 4.433 422 1HG GLU 63 HG2 GLU 63 -15.060 3.939 3.939 423 2HG GLU 63 HG1 GLU 63 -15.426 3.334 3.334 424 H LYS 64 HN LYS 64 -12.008 3.696 3.696 425 HA LYS 64 HA LYS 64 -14.096 2.694 2.694 426 1HB LYS 64 HB2 LYS 64 -13.670 5.258 5.258 427 2HB LYS 64 HB1 LYS 64 -12.505 5.230 5.230 428 1HG LYS 64 HG2 LYS 64 -14.609 6.179 6.179 429 2HG LYS 64 HG1 LYS 64 -14.388 4.606 4.606 430 1HD LYS 64 HD2 LYS 64 -16.705 4.865 4.865 431 2HD LYS 64 HD1 LYS 64 -16.022 3.565 3.565 432 1HE LYS 64 HE2 LYS 64 -15.849 5.182 5.182 433 2HE LYS 64 HE1 LYS 64 -16.472 6.511 6.511 434 1HZ LYS 64 HZ3 LYS 64 -17.930 4.013 4.013 435 2HZ LYS 64 HZ2 LYS 64 -18.160 5.538 5.538 436 3HZ LYS 64 HZ1 LYS 64 -18.519 5.304 5.304 437 H CYS 65 HN CYS 65 -13.394 2.862 2.862 438 HA CYS 65 HA CYS 65 -10.627 2.615 2.615 439 1HB CYS 65 HB2 CYS 65 -11.285 0.169 0.169 440 2HB CYS 65 HB1 CYS 65 -12.707 0.448 0.448 441 H HIS 66 HN HIS 66 -10.482 3.849 3.849 442 HA HIS 66 HA HIS 66 -12.778 4.119 4.119 443 1HB HIS 66 HB2 HIS 66 -12.926 6.705 6.705 444 2HB HIS 66 HB1 HIS 66 -13.690 5.740 5.740 445 HD1 HIS 66 HD1 HIS 66 -10.149 7.146 7.146 446 HD2 HIS 66 HD2 HIS 66 -13.141 6.788 6.788 447 HE1 HIS 66 HE1 HIS 66 -9.242 8.171 8.171 448 HE2 HIS 66 HE2 HIS 66 -11.092 7.968 7.968 449 H SER 67 HN SER 67 -11.918 6.026 6.026 450 HA SER 67 HA SER 67 -9.241 6.555 6.555 451 1HB SER 67 HB2 SER 67 -10.308 4.269 4.269 452 2HB SER 67 HB1 SER 67 -8.803 5.197 5.197 453 HG SER 67 HG SER 67 -9.043 4.084 4.084 454 1HN NH2 68 H1 NH2 68 -9.228 7.602 7.602 455 2HN NH2 68 H2 NH2 68 -10.745 8.357 8.357 Start of MODEL 6 1 1H VAL 1 HT1 VAL 1 7.964 11.452 11.452 2 2H VAL 1 HT3 VAL 1 8.338 12.109 12.109 3 3H VAL 1 HT2 VAL 1 6.820 12.405 12.405 4 HA VAL 1 HA VAL 1 6.587 10.827 10.827 5 HB VAL 1 HB VAL 1 7.646 8.557 8.557 6 1HG1 VAL 1 HG11 VAL 1 8.638 10.335 10.335 7 2HG1 VAL 1 HG13 VAL 1 9.708 10.862 10.862 8 3HG1 VAL 1 HG12 VAL 1 9.887 9.216 9.216 9 1HG2 VAL 1 HG21 VAL 1 9.306 9.779 9.779 10 2HG2 VAL 1 HG23 VAL 1 8.107 8.435 8.435 11 3HG2 VAL 1 HG22 VAL 1 9.625 8.213 8.213 12 H ARG 2 HN ARG 2 5.251 8.778 8.778 13 HA ARG 2 HA ARG 2 4.095 8.516 8.516 14 1HB ARG 2 HB2 ARG 2 3.056 7.251 7.251 15 2HB ARG 2 HB1 ARG 2 2.307 7.164 7.164 16 1HG ARG 2 HG2 ARG 2 0.924 8.638 8.638 17 2HG ARG 2 HG1 ARG 2 2.075 9.818 9.818 18 1HD ARG 2 HD2 ARG 2 2.699 10.600 10.600 19 2HD ARG 2 HD1 ARG 2 2.833 8.930 8.930 20 HE ARG 2 HE ARG 2 0.682 9.088 9.088 21 1HH1 ARG 2 HH11 ARG 2 0.994 11.707 11.707 22 2HH1 ARG 2 HH12 ARG 2 -0.444 12.507 12.507 23 1HH2 ARG 2 HH21 ARG 2 -1.162 10.200 10.200 24 2HH2 ARG 2 HH22 ARG 2 -1.700 11.640 11.640 25 H ASP 3 HN ASP 3 3.948 6.177 6.177 26 HA ASP 3 HA ASP 3 5.408 4.282 4.282 27 1HB ASP 3 HB2 ASP 3 5.324 4.355 4.355 28 2HB ASP 3 HB1 ASP 3 6.045 3.047 3.047 29 H GLY 4 HN GLY 4 3.620 2.742 2.742 30 1HA GLY 4 HA2 GLY 4 1.448 2.660 2.660 31 2HA GLY 4 HA1 GLY 4 1.154 3.701 3.701 32 H TYR 5 HN TYR 5 -0.430 1.694 1.694 33 HA TYR 5 HA TYR 5 0.852 -0.515 -0.515 34 1HB TYR 5 HB2 TYR 5 -2.042 0.116 0.116 35 2HB TYR 5 HB1 TYR 5 -1.697 -1.118 -1.118 36 HD1 TYR 5 HD2 TYR 5 -1.241 -0.247 -0.247 37 HD2 TYR 5 HD1 TYR 5 -0.798 -3.242 -3.242 38 HE1 TYR 5 HE2 TYR 5 -1.125 -1.991 -1.991 39 HE2 TYR 5 HE1 TYR 5 -0.726 -4.992 -4.992 40 HH TYR 5 HH TYR 5 -1.629 -5.343 -5.343 41 H ILE 6 HN ILE 6 0.656 -0.555 -0.555 42 HA ILE 6 HA ILE 6 -0.025 2.049 2.049 43 HB ILE 6 HB ILE 6 2.242 1.265 1.265 44 1HG1 ILE 6 HG12 ILE 6 0.502 1.429 1.429 45 2HG1 ILE 6 HG11 ILE 6 1.074 2.828 2.828 46 1HG2 ILE 6 HG22 ILE 6 0.871 -1.049 -1.049 47 2HG2 ILE 6 HG21 ILE 6 2.619 -0.660 -0.660 48 3HG2 ILE 6 HG23 ILE 6 1.919 -1.159 -1.159 49 1HD1 ILE 6 HD11 ILE 6 3.472 2.164 2.164 50 2HD1 ILE 6 HD13 ILE 6 2.828 0.845 0.845 51 3HD1 ILE 6 HD12 ILE 6 2.483 2.557 2.557 52 H ALA 7 HN ALA 7 -1.459 2.286 2.286 53 HA ALA 7 HA ALA 7 -3.390 0.189 0.189 54 1HB ALA 7 HB3 ALA 7 -4.375 2.162 2.162 55 2HB ALA 7 HB2 ALA 7 -3.810 3.240 3.240 56 3HB ALA 7 HB1 ALA 7 -5.072 1.995 1.995 57 H GLN 8 HN GLN 8 -4.649 1.820 1.820 58 HA GLN 8 HA GLN 8 -2.572 2.190 2.190 59 1HB GLN 8 HB2 GLN 8 -5.562 1.526 1.526 60 2HB GLN 8 HB1 GLN 8 -4.422 1.889 1.889 61 1HG GLN 8 HG2 GLN 8 -3.173 -0.156 -0.156 62 2HG GLN 8 HG1 GLN 8 -3.976 -0.479 -0.479 63 1HE2 GLN 8 HE21 GLN 8 -6.637 -2.254 -2.254 64 2HE2 GLN 8 HE22 GLN 8 -5.623 -1.989 -1.989 65 HA PRO 9 HA PRO 9 -2.783 5.581 5.581 66 1HB PRO 9 HB2 PRO 9 -2.358 7.651 7.651 67 2HB PRO 9 HB1 PRO 9 -1.223 6.286 6.286 68 1HG PRO 9 HG1 PRO 9 -3.418 6.428 6.428 69 2HG PRO 9 HG2 PRO 9 -1.671 5.993 5.993 70 1HD PRO 9 HD1 PRO 9 -3.515 4.010 4.010 71 2HD PRO 9 HD2 PRO 9 -1.951 3.910 3.910 72 H GLU 10 HN GLU 10 -5.776 5.525 5.525 73 HA GLU 10 HA GLU 10 -6.487 8.248 8.248 74 1HB GLU 10 HB2 GLU 10 -8.148 6.126 6.126 75 2HB GLU 10 HB1 GLU 10 -8.672 7.804 7.804 76 1HG GLU 10 HG2 GLU 10 -6.763 8.714 8.714 77 2HG GLU 10 HG1 GLU 10 -6.328 7.034 7.034 78 H ASN 11 HN ASN 11 -7.262 4.769 4.769 79 HA ASN 11 HA ASN 11 -6.988 4.713 4.713 80 1HB ASN 11 HB2 ASN 11 -9.152 6.191 6.191 81 2HB ASN 11 HB1 ASN 11 -10.066 4.851 4.851 82 1HD2 ASN 11 HD21 ASN 11 -10.350 4.148 4.148 83 2HD2 ASN 11 HD22 ASN 11 -11.173 4.885 4.885 84 H CYS 12 HN CYS 12 -7.277 2.475 2.475 85 HA CYS 12 HA CYS 12 -8.817 0.671 0.671 86 1HB CYS 12 HB2 CYS 12 -7.184 1.440 1.440 87 2HB CYS 12 HB1 CYS 12 -6.465 0.025 0.025 88 H VAL 13 HN VAL 13 -6.727 -1.455 -1.455 89 HA VAL 13 HA VAL 13 -4.849 -0.965 -0.965 90 HB VAL 13 HB VAL 13 -4.696 -3.519 -3.519 91 1HG1 VAL 13 HG13 VAL 13 -6.997 -1.910 -1.910 92 2HG1 VAL 13 HG12 VAL 13 -6.413 -3.513 -3.513 93 3HG1 VAL 13 HG11 VAL 13 -5.318 -2.098 -2.098 94 1HG2 VAL 13 HG21 VAL 13 -6.268 -4.179 -4.179 95 2HG2 VAL 13 HG23 VAL 13 -6.760 -4.835 -4.835 96 3HG2 VAL 13 HG22 VAL 13 -7.642 -3.415 -3.415 97 H TYR 14 HN TYR 14 -2.832 -2.081 -2.081 98 HA TYR 14 HA TYR 14 -3.205 -2.622 -2.622 99 1HB TYR 14 HB2 TYR 14 -0.977 -1.288 -1.288 100 2HB TYR 14 HB1 TYR 14 -0.386 -2.856 -2.856 101 HD1 TYR 14 HD2 TYR 14 -1.975 -3.058 -3.058 102 HD2 TYR 14 HD1 TYR 14 0.406 0.011 0.011 103 HE1 TYR 14 HE2 TYR 14 -1.403 -2.165 -2.165 104 HE2 TYR 14 HE1 TYR 14 1.012 0.879 0.879 105 HH TYR 14 HH TYR 14 0.608 0.771 0.771 106 H HIS 15 HN HIS 15 -2.591 -5.005 -5.005 107 HA HIS 15 HA HIS 15 -2.767 -6.457 -6.457 108 1HB HIS 15 HB2 HIS 15 -2.904 -7.404 -7.404 109 2HB HIS 15 HB1 HIS 15 -2.847 -8.511 -8.511 110 HD1 HIS 15 HD1 HIS 15 -5.114 -5.725 -5.725 111 HD2 HIS 15 HD2 HIS 15 -5.213 -8.995 -8.995 112 HE1 HIS 15 HE1 HIS 15 -7.504 -5.988 -5.988 113 HE2 HIS 15 HE2 HIS 15 -7.524 -7.976 -7.976 114 H CYS 16 HN CYS 16 -1.047 -8.681 -8.681 115 HA CYS 16 HA CYS 16 1.484 -7.618 -7.618 116 1HB CYS 16 HB2 CYS 16 1.020 -6.904 -6.904 117 2HB CYS 16 HB1 CYS 16 0.783 -8.621 -8.621 118 H PHE 17 HN PHE 17 2.856 -9.824 -9.824 119 HA PHE 17 HA PHE 17 1.038 -12.012 -12.012 120 1HB PHE 17 HB2 PHE 17 3.733 -11.131 -11.131 121 2HB PHE 17 HB1 PHE 17 2.835 -12.639 -12.639 122 HD1 PHE 17 HD2 PHE 17 0.545 -12.437 -12.437 123 HD2 PHE 17 HD1 PHE 17 3.109 -9.016 -9.016 124 HE1 PHE 17 HE2 PHE 17 -0.829 -11.192 -11.192 125 HE2 PHE 17 HE1 PHE 17 1.753 -7.779 -7.779 126 HZ PHE 17 HZ PHE 17 -0.220 -8.859 -8.859 127 HA PRO 18 HA PRO 18 3.845 -13.012 -13.012 128 1HB PRO 18 HB2 PRO 18 3.040 -15.871 -15.871 129 2HB PRO 18 HB1 PRO 18 3.273 -15.245 -15.245 130 1HG PRO 18 HG1 PRO 18 0.750 -15.426 -15.426 131 2HG PRO 18 HG2 PRO 18 1.222 -13.962 -13.962 132 1HD PRO 18 HD1 PRO 18 0.920 -14.210 -14.210 133 2HD PRO 18 HD2 PRO 18 0.680 -12.783 -12.783 134 H GLY 19 HN GLY 19 4.298 -13.936 -13.936 135 1HA GLY 19 HA2 GLY 19 7.148 -14.460 -14.460 136 2HA GLY 19 HA1 GLY 19 6.244 -14.585 -14.585 137 H SER 20 HN SER 20 7.487 -12.394 -12.394 138 HA SER 20 HA SER 20 5.972 -10.284 -10.284 139 1HB SER 20 HB2 SER 20 8.911 -10.224 -10.224 140 2HB SER 20 HB1 SER 20 7.568 -9.180 -9.180 141 HG SER 20 HG SER 20 6.635 -11.036 -11.036 142 H SER 21 HN SER 21 8.404 -11.157 -11.157 143 HA SER 21 HA SER 21 9.696 -9.022 -9.022 144 1HB SER 21 HB2 SER 21 8.467 -10.904 -10.904 145 2HB SER 21 HB1 SER 21 10.149 -10.257 -10.257 146 HG SER 21 HG SER 21 9.966 -12.449 -12.449 147 H GLY 22 HN GLY 22 6.366 -9.783 -9.783 148 1HA GLY 22 HA2 GLY 22 6.225 -7.845 -7.845 149 2HA GLY 22 HA1 GLY 22 4.843 -8.604 -8.604 150 H CYS 23 HN CYS 23 5.189 -7.651 -7.651 151 HA CYS 23 HA CYS 23 4.263 -4.967 -4.967 152 1HB CYS 23 HB2 CYS 23 3.167 -6.416 -6.416 153 2HB CYS 23 HB1 CYS 23 4.666 -6.251 -6.251 154 H ASP 24 HN ASP 24 7.282 -6.557 -6.557 155 HA ASP 24 HA ASP 24 8.470 -4.334 -4.334 156 1HB ASP 24 HB2 ASP 24 9.371 -6.782 -6.782 157 2HB ASP 24 HB1 ASP 24 9.967 -6.367 -6.367 158 H THR 25 HN THR 25 8.426 -5.417 -5.417 159 HA THR 25 HA THR 25 9.629 -3.068 -3.068 160 HB THR 25 HB THR 25 8.154 -3.641 -3.641 161 HG1 THR 25 HG1 THR 25 6.971 -5.323 -5.323 162 1HG2 THR 25 HG22 THR 25 10.485 -5.332 -5.332 163 2HG2 THR 25 HG21 THR 25 10.016 -5.238 -5.238 164 3HG2 THR 25 HG23 THR 25 10.650 -3.776 -3.776 165 H LEU 26 HN LEU 26 6.115 -3.637 -3.637 166 HA LEU 26 HA LEU 26 5.272 -1.235 -1.235 167 1HB LEU 26 HB2 LEU 26 4.048 -2.743 -2.743 168 2HB LEU 26 HB1 LEU 26 3.250 -1.403 -1.403 169 HG LEU 26 HG LEU 26 4.021 -4.101 -4.101 170 1HD1 LEU 26 HD11 LEU 26 2.216 -4.356 -4.356 171 2HD1 LEU 26 HD13 LEU 26 1.277 -3.042 -3.042 172 3HD1 LEU 26 HD12 LEU 26 1.584 -4.586 -4.586 173 1HD2 LEU 26 HD23 LEU 26 2.406 -1.756 -1.756 174 2HD2 LEU 26 HD22 LEU 26 4.026 -2.335 -2.335 175 3HD2 LEU 26 HD21 LEU 26 2.590 -3.389 -3.389 176 H CYS 27 HN CYS 27 6.241 -2.060 -2.060 177 HA CYS 27 HA CYS 27 5.731 0.362 0.362 178 1HB CYS 27 HB2 CYS 27 6.414 -1.886 -1.886 179 2HB CYS 27 HB1 CYS 27 8.106 -1.480 -1.480 180 H LYS 28 HN LYS 28 8.730 -0.772 -0.772 181 HA LYS 28 HA LYS 28 10.162 1.569 1.569 182 1HB LYS 28 HB2 LYS 28 10.605 -0.523 -0.523 183 2HB LYS 28 HB1 LYS 28 11.715 0.861 0.861 184 1HG LYS 28 HG2 LYS 28 11.913 0.087 0.087 185 2HG LYS 28 HG1 LYS 28 11.028 -1.405 -1.405 186 1HD LYS 28 HD2 LYS 28 12.803 -2.004 -2.004 187 2HD LYS 28 HD1 LYS 28 13.637 -0.434 -0.434 188 1HE LYS 28 HE2 LYS 28 14.008 -1.111 -1.111 189 2HE LYS 28 HE1 LYS 28 13.224 -2.707 -2.707 190 1HZ LYS 28 HZ2 LYS 28 15.616 -1.644 -1.644 191 2HZ LYS 28 HZ1 LYS 28 15.634 -2.748 -2.748 192 3HZ LYS 28 HZ3 LYS 28 14.925 -3.185 -3.185 193 H GLU 29 HN GLU 29 8.045 0.765 0.765 194 HA GLU 29 HA GLU 29 9.010 3.065 3.065 195 1HB GLU 29 HB2 GLU 29 7.322 2.665 2.665 196 2HB GLU 29 HB1 GLU 29 8.201 1.153 1.153 197 1HG GLU 29 HG2 GLU 29 6.272 0.438 0.438 198 2HG GLU 29 HG1 GLU 29 5.369 1.929 1.929 199 H LYS 30 HN LYS 30 6.492 2.548 2.548 200 HA LYS 30 HA LYS 30 5.262 5.118 5.118 201 1HB LYS 30 HB2 LYS 30 4.828 3.157 3.157 202 2HB LYS 30 HB1 LYS 30 3.891 4.677 4.677 203 1HG LYS 30 HG2 LYS 30 3.981 2.289 2.289 204 2HG LYS 30 HG1 LYS 30 2.673 2.619 2.619 205 1HD LYS 30 HD2 LYS 30 2.094 4.738 4.738 206 2HD LYS 30 HD1 LYS 30 3.448 4.556 4.556 207 1HE LYS 30 HE2 LYS 30 1.032 2.643 2.643 208 2HE LYS 30 HE1 LYS 30 1.278 3.949 3.949 209 1HZ LYS 30 HZ3 LYS 30 3.306 2.824 2.824 210 2HZ LYS 30 HZ2 LYS 30 3.014 1.569 1.569 211 3HZ LYS 30 HZ1 LYS 30 1.941 1.846 1.846 212 H GLY 31 HN GLY 31 7.571 3.632 3.632 213 1HA GLY 31 HA2 GLY 31 9.480 4.913 4.913 214 2HA GLY 31 HA1 GLY 31 8.482 6.408 6.408 215 H GLY 32 HN GLY 32 8.048 3.090 3.090 216 1HA GLY 32 HA2 GLY 32 8.704 4.175 4.175 217 2HA GLY 32 HA1 GLY 32 7.685 2.711 2.711 218 H THR 33 HN THR 33 10.371 2.903 2.903 219 HA THR 33 HA THR 33 12.367 2.458 2.458 220 HB THR 33 HB THR 33 12.414 1.689 1.689 221 HG1 THR 33 HG1 THR 33 12.701 3.780 3.780 222 1HG2 THR 33 HG22 THR 33 14.560 2.775 2.775 223 2HG2 THR 33 HG21 THR 33 14.833 2.439 2.439 224 3HG2 THR 33 HG23 THR 33 14.479 1.089 1.089 225 H SER 34 HN SER 34 10.504 0.138 0.138 226 HA SER 34 HA SER 34 10.514 -1.728 -1.728 227 1HB SER 34 HB2 SER 34 12.337 -2.377 -2.377 228 2HB SER 34 HB1 SER 34 11.562 -3.655 -3.655 229 HG SER 34 HG SER 34 12.927 -1.590 -1.590 230 H GLY 35 HN GLY 35 9.412 -3.800 -3.800 231 1HA GLY 35 HA2 GLY 35 7.818 -2.703 -2.703 232 2HA GLY 35 HA1 GLY 35 7.041 -2.685 -2.685 233 H HIS 36 HN HIS 36 5.752 -4.629 -4.629 234 HA HIS 36 HA HIS 36 6.933 -7.062 -7.062 235 1HB HIS 36 HB2 HIS 36 6.322 -6.554 -6.554 236 2HB HIS 36 HB1 HIS 36 6.768 -8.132 -8.132 237 HD1 HIS 36 HD1 HIS 36 8.202 -5.023 -5.023 238 HD2 HIS 36 HD2 HIS 36 9.589 -8.333 -8.333 239 HE1 HIS 36 HE1 HIS 36 10.734 -5.018 -5.018 240 HE2 HIS 36 HE2 HIS 36 11.531 -7.028 -7.028 241 H CYS 37 HN CYS 37 4.993 -8.665 -8.665 242 HA CYS 37 HA CYS 37 2.583 -7.293 -7.293 243 1HB CYS 37 HB2 CYS 37 3.006 -10.244 -10.244 244 2HB CYS 37 HB1 CYS 37 1.537 -9.549 -9.549 245 H GLY 38 HN GLY 38 0.472 -7.754 -7.754 246 1HA GLY 38 HA2 GLY 38 0.826 -8.591 -8.591 247 2HA GLY 38 HA1 GLY 38 0.719 -6.768 -6.768 248 H PHE 39 HN PHE 39 -1.533 -7.288 -7.288 249 HA PHE 39 HA PHE 39 -3.507 -7.443 -7.443 250 1HB PHE 39 HB2 PHE 39 -2.837 -9.898 -9.898 251 2HB PHE 39 HB1 PHE 39 -3.737 -9.231 -9.231 252 HD1 PHE 39 HD2 PHE 39 -5.735 -7.854 -7.854 253 HD2 PHE 39 HD1 PHE 39 -4.421 -11.731 -11.731 254 HE1 PHE 39 HE2 PHE 39 -7.748 -8.877 -8.877 255 HE2 PHE 39 HE1 PHE 39 -6.433 -12.743 -12.743 256 HZ PHE 39 HZ PHE 39 -8.113 -11.324 -11.324 257 H LYS 40 HN LYS 40 -5.294 -6.152 -6.152 258 HA LYS 40 HA LYS 40 -4.573 -5.801 -5.801 259 1HB LYS 40 HB2 LYS 40 -5.494 -3.437 -3.437 260 2HB LYS 40 HB1 LYS 40 -3.882 -3.615 -3.615 261 1HG LYS 40 HG2 LYS 40 -4.753 -3.556 -3.556 262 2HG LYS 40 HG1 LYS 40 -6.454 -3.709 -3.709 263 1HD LYS 40 HD2 LYS 40 -4.640 -1.295 -1.295 264 2HD LYS 40 HD1 LYS 40 -5.822 -1.400 -1.400 265 1HE LYS 40 HE2 LYS 40 -7.707 -1.701 -1.701 266 2HE LYS 40 HE1 LYS 40 -6.519 -1.510 -1.510 267 1HZ LYS 40 HZ1 LYS 40 -5.972 0.676 0.676 268 2HZ LYS 40 HZ3 LYS 40 -7.211 0.510 0.510 269 3HZ LYS 40 HZ2 LYS 40 -7.588 0.523 0.523 270 H VAL 41 HN VAL 41 -6.240 -7.526 -7.526 271 HA VAL 41 HA VAL 41 -8.189 -7.955 -7.955 272 HB VAL 41 HB VAL 41 -9.448 -7.212 -7.212 273 1HG1 VAL 41 HG13 VAL 41 -9.719 -9.606 -9.606 274 2HG1 VAL 41 HG12 VAL 41 -10.695 -9.373 -9.373 275 3HG1 VAL 41 HG11 VAL 41 -10.900 -8.252 -8.252 276 1HG2 VAL 41 HG23 VAL 41 -7.490 -9.530 -9.530 277 2HG2 VAL 41 HG22 VAL 41 -7.339 -8.224 -8.224 278 3HG2 VAL 41 HG21 VAL 41 -8.614 -9.467 -9.467 279 H GLY 42 HN GLY 42 -10.676 -6.389 -6.389 280 1HA GLY 42 HA2 GLY 42 -11.679 -4.418 -4.418 281 2HA GLY 42 HA1 GLY 42 -10.071 -3.675 -3.675 282 H HIS 43 HN HIS 43 -9.220 -4.219 -4.219 283 HA HIS 43 HA HIS 43 -11.393 -3.782 -3.782 284 1HB HIS 43 HB2 HIS 43 -8.389 -3.148 -3.148 285 2HB HIS 43 HB1 HIS 43 -9.354 -3.268 -3.268 286 HD1 HIS 43 HD1 HIS 43 -9.457 -0.978 -0.978 287 HD2 HIS 43 HD2 HIS 43 -10.080 -1.088 -1.088 288 HE1 HIS 43 HE1 HIS 43 -9.938 1.386 1.386 289 HE2 HIS 43 HE2 HIS 43 -10.236 1.301 1.301 290 H GLY 44 HN GLY 44 -8.014 -5.398 -5.398 291 1HA GLY 44 HA2 GLY 44 -8.884 -7.855 -7.855 292 2HA GLY 44 HA1 GLY 44 -8.526 -6.870 -6.870 293 H LEU 45 HN LEU 45 -6.607 -8.483 -8.483 294 HA LEU 45 HA LEU 45 -4.576 -8.170 -8.170 295 1HB LEU 45 HB2 LEU 45 -5.051 -10.184 -10.184 296 2HB LEU 45 HB1 LEU 45 -4.284 -9.282 -9.282 297 HG LEU 45 HG LEU 45 -2.819 -9.649 -9.649 298 1HD1 LEU 45 HD11 LEU 45 -3.782 -11.894 -11.894 299 2HD1 LEU 45 HD13 LEU 45 -3.012 -11.866 -11.866 300 3HD1 LEU 45 HD12 LEU 45 -1.988 -11.897 -11.897 301 1HD2 LEU 45 HD23 LEU 45 -1.678 -8.297 -8.297 302 2HD2 LEU 45 HD22 LEU 45 -0.781 -9.795 -9.795 303 3HD2 LEU 45 HD21 LEU 45 -1.754 -9.731 -9.731 304 H ALA 46 HN ALA 46 -2.625 -6.759 -6.759 305 HA ALA 46 HA ALA 46 -3.136 -4.540 -4.540 306 1HB ALA 46 HB3 ALA 46 -2.950 -4.435 -4.435 307 2HB ALA 46 HB2 ALA 46 -2.957 -2.981 -2.981 308 3HB ALA 46 HB1 ALA 46 -4.408 -4.041 -4.041 309 H CYS 47 HN CYS 47 -0.882 -3.052 -3.052 310 HA CYS 47 HA CYS 47 1.147 -5.196 -5.196 311 1HB CYS 47 HB2 CYS 47 0.852 -4.839 -4.839 312 2HB CYS 47 HB1 CYS 47 1.100 -3.103 -3.103 313 H TRP 48 HN TRP 48 3.111 -4.265 -4.265 314 HA TRP 48 HA TRP 48 2.460 -1.712 -1.712 315 1HB TRP 48 HB2 TRP 48 3.051 -3.570 -3.570 316 2HB TRP 48 HB1 TRP 48 4.565 -3.864 -3.864 317 HD1 TRP 48 HD1 TRP 48 6.637 -2.195 -2.195 318 HE1 TRP 48 HE1 TRP 48 7.004 -0.324 -0.324 319 HE3 TRP 48 HE3 TRP 48 1.863 -1.835 -1.835 320 HZ2 TRP 48 HZ2 TRP 48 5.440 1.056 1.056 321 HZ3 TRP 48 HZ3 TRP 48 1.340 -0.210 -0.210 322 HH2 TRP 48 HH2 TRP 48 3.108 1.233 1.233 323 H CYS 49 HN CYS 49 4.127 0.054 0.054 324 HA CYS 49 HA CYS 49 6.409 -0.624 -0.624 325 1HB CYS 49 HB2 CYS 49 4.324 1.521 1.521 326 2HB CYS 49 HB1 CYS 49 6.055 1.866 1.866 327 H ASN 50 HN ASN 50 8.156 0.657 0.657 328 HA ASN 50 HA ASN 50 7.379 2.178 2.178 329 1HB ASN 50 HB2 ASN 50 9.229 0.065 0.065 330 2HB ASN 50 HB1 ASN 50 10.300 1.489 1.489 331 1HD2 ASN 50 HD21 ASN 50 9.901 2.452 2.452 332 2HD2 ASN 50 HD22 ASN 50 10.615 2.828 2.828 333 H ALA 51 HN ALA 51 7.535 4.323 4.323 334 HA ALA 51 HA ALA 51 8.269 6.260 6.260 335 1HB ALA 51 HB1 ALA 51 10.633 5.463 5.463 336 2HB ALA 51 HB3 ALA 51 10.688 5.183 5.183 337 3HB ALA 51 HB2 ALA 51 10.454 6.846 6.846 338 H LEU 52 HN LEU 52 6.267 6.358 6.358 339 HA LEU 52 HA LEU 52 6.779 6.600 6.600 340 1HB LEU 52 HB2 LEU 52 4.165 6.296 6.296 341 2HB LEU 52 HB1 LEU 52 4.213 6.882 6.882 342 HG LEU 52 HG LEU 52 5.486 4.222 4.222 343 1HD1 LEU 52 HD13 LEU 52 2.603 4.705 4.705 344 2HD1 LEU 52 HD12 LEU 52 3.411 3.103 3.103 345 3HD1 LEU 52 HD11 LEU 52 3.109 4.046 4.046 346 1HD2 LEU 52 HD23 LEU 52 6.151 5.265 5.265 347 2HD2 LEU 52 HD22 LEU 52 5.348 3.678 3.678 348 3HD2 LEU 52 HD21 LEU 52 4.439 5.192 5.192 349 HA PRO 53 HA PRO 53 6.558 10.869 10.869 350 1HB PRO 53 HB2 PRO 53 6.355 11.610 11.610 351 2HB PRO 53 HB1 PRO 53 7.577 12.143 12.143 352 1HG PRO 53 HG1 PRO 53 8.167 10.318 10.318 353 2HG PRO 53 HG2 PRO 53 8.900 10.188 10.188 354 1HD PRO 53 HD1 PRO 53 6.498 8.620 8.620 355 2HD PRO 53 HD2 PRO 53 7.904 8.044 8.044 356 H ASP 54 HN ASP 54 5.102 12.832 12.832 357 HA ASP 54 HA ASP 54 2.494 12.013 12.013 358 1HB ASP 54 HB2 ASP 54 3.599 14.756 14.756 359 2HB ASP 54 HB1 ASP 54 1.945 14.489 14.489 360 H ASN 55 HN ASN 55 3.953 12.216 12.216 361 HA ASN 55 HA ASN 55 1.613 13.325 13.325 362 1HB ASN 55 HB2 ASN 55 2.741 12.981 12.981 363 2HB ASN 55 HB1 ASN 55 3.854 13.808 13.808 364 1HD2 ASN 55 HD22 ASN 55 5.156 10.446 10.446 365 2HD2 ASN 55 HD21 ASN 55 3.858 11.445 11.445 366 H VAL 56 HN VAL 56 2.445 10.334 10.334 367 HA VAL 56 HA VAL 56 1.010 8.801 8.801 368 HB VAL 56 HB VAL 56 2.392 7.631 7.631 369 1HG1 VAL 56 HG13 VAL 56 1.812 6.619 6.619 370 2HG1 VAL 56 HG12 VAL 56 2.581 5.671 5.671 371 3HG1 VAL 56 HG11 VAL 56 0.867 6.194 6.194 372 1HG2 VAL 56 HG21 VAL 56 3.760 8.564 8.564 373 2HG2 VAL 56 HG23 VAL 56 4.118 9.116 9.116 374 3HG2 VAL 56 HG22 VAL 56 4.495 7.438 7.438 375 H GLY 57 HN GLY 57 -1.090 7.975 7.975 376 1HA GLY 57 HA2 GLY 57 -1.966 8.730 8.730 377 2HA GLY 57 HA1 GLY 57 -3.002 8.536 8.536 378 H ILE 58 HN ILE 58 -3.237 6.961 6.961 379 HA ILE 58 HA ILE 58 -2.317 4.342 4.342 380 HB ILE 58 HB ILE 58 -1.431 3.944 3.944 381 1HG1 ILE 58 HG12 ILE 58 -1.571 7.011 7.011 382 2HG1 ILE 58 HG11 ILE 58 -2.573 5.810 5.810 383 1HG2 ILE 58 HG22 ILE 58 -0.026 4.512 4.512 384 2HG2 ILE 58 HG21 ILE 58 0.063 6.211 6.211 385 3HG2 ILE 58 HG23 ILE 58 0.762 4.878 4.878 386 1HD1 ILE 58 HD12 ILE 58 -0.395 4.750 4.750 387 2HD1 ILE 58 HD11 ILE 58 0.490 6.159 6.159 388 3HD1 ILE 58 HD13 ILE 58 -0.727 6.423 6.423 389 H ILE 59 HN ILE 59 -3.161 3.334 3.334 390 HA ILE 59 HA ILE 59 -5.848 3.005 3.005 391 HB ILE 59 HB ILE 59 -5.041 2.483 2.483 392 1HG1 ILE 59 HG12 ILE 59 -3.152 1.522 1.522 393 2HG1 ILE 59 HG11 ILE 59 -4.259 0.276 0.276 394 1HG2 ILE 59 HG21 ILE 59 -6.949 1.173 1.173 395 2HG2 ILE 59 HG23 ILE 59 -6.623 0.524 0.524 396 3HG2 ILE 59 HG22 ILE 59 -7.397 2.130 2.130 397 1HD1 ILE 59 HD11 ILE 59 -5.194 0.110 0.110 398 2HD1 ILE 59 HD13 ILE 59 -3.657 0.955 0.955 399 3HD1 ILE 59 HD12 ILE 59 -3.590 -0.624 -0.624 400 H VAL 60 HN VAL 60 -7.659 4.080 4.080 401 HA VAL 60 HA VAL 60 -7.663 5.832 5.832 402 HB VAL 60 HB VAL 60 -8.684 6.349 6.349 403 1HG1 VAL 60 HG11 VAL 60 -9.572 7.770 7.770 404 2HG1 VAL 60 HG13 VAL 60 -9.890 8.350 8.350 405 3HG1 VAL 60 HG12 VAL 60 -10.598 6.802 6.802 406 1HG2 VAL 60 HG21 VAL 60 -6.912 8.006 8.006 407 2HG2 VAL 60 HG23 VAL 60 -6.381 7.135 7.135 408 3HG2 VAL 60 HG22 VAL 60 -7.494 8.546 8.546 409 H GLU 61 HN GLU 61 -10.048 5.410 5.410 410 HA GLU 61 HA GLU 61 -11.561 3.548 3.548 411 1HB GLU 61 HB2 GLU 61 -9.948 1.929 1.929 412 2HB GLU 61 HB1 GLU 61 -10.187 2.644 2.644 413 1HG GLU 61 HG2 GLU 61 -12.541 1.815 1.815 414 2HG GLU 61 HG1 GLU 61 -12.394 1.274 1.274 415 H GLY 62 HN GLY 62 -13.628 3.615 3.615 416 1HA GLY 62 HA2 GLY 62 -14.817 5.022 5.022 417 2HA GLY 62 HA1 GLY 62 -13.837 6.365 6.365 418 H GLU 63 HN GLU 63 -13.464 5.434 5.434 419 HA GLU 63 HA GLU 63 -16.050 4.639 4.639 420 1HB GLU 63 HB2 GLU 63 -14.948 6.851 6.851 421 2HB GLU 63 HB1 GLU 63 -13.709 5.809 5.809 422 1HG GLU 63 HG2 GLU 63 -15.560 4.651 4.651 423 2HG GLU 63 HG1 GLU 63 -16.781 5.619 5.619 424 H LYS 64 HN LYS 64 -13.767 3.821 3.821 425 HA LYS 64 HA LYS 64 -12.294 1.880 1.880 426 1HB LYS 64 HB2 LYS 64 -14.730 0.790 0.790 427 2HB LYS 64 HB1 LYS 64 -14.604 0.701 0.701 428 1HG LYS 64 HG2 LYS 64 -12.559 -0.768 -0.768 429 2HG LYS 64 HG1 LYS 64 -12.598 -0.520 -0.520 430 1HD LYS 64 HD2 LYS 64 -14.835 -1.892 -1.892 431 2HD LYS 64 HD1 LYS 64 -13.477 -2.759 -2.759 432 1HE LYS 64 HE2 LYS 64 -15.578 -1.065 -1.065 433 2HE LYS 64 HE1 LYS 64 -15.551 -2.864 -2.864 434 1HZ LYS 64 HZ1 LYS 64 -13.396 -2.861 -2.861 435 2HZ LYS 64 HZ3 LYS 64 -13.459 -1.171 -1.171 436 3HZ LYS 64 HZ2 LYS 64 -14.600 -2.167 -2.167 437 H CYS 65 HN CYS 65 -12.326 0.541 0.541 438 HA CYS 65 HA CYS 65 -10.572 2.214 2.214 439 1HB CYS 65 HB2 CYS 65 -10.654 -0.287 -0.287 440 2HB CYS 65 HB1 CYS 65 -12.193 -0.125 -0.125 441 H HIS 66 HN HIS 66 -10.594 3.641 3.641 442 HA HIS 66 HA HIS 66 -13.000 3.548 3.548 443 1HB HIS 66 HB2 HIS 66 -13.654 5.800 5.800 444 2HB HIS 66 HB1 HIS 66 -13.557 5.323 5.323 445 HD1 HIS 66 HD1 HIS 66 -10.743 5.939 5.939 446 HD2 HIS 66 HD2 HIS 66 -12.760 8.330 8.330 447 HE1 HIS 66 HE1 HIS 66 -9.550 8.176 8.176 448 HE2 HIS 66 HE2 HIS 66 -10.819 9.594 9.594 449 H SER 67 HN SER 67 -10.088 2.804 2.804 450 HA SER 67 HA SER 67 -9.070 4.608 4.608 451 1HB SER 67 HB2 SER 67 -8.039 1.863 1.863 452 2HB SER 67 HB1 SER 67 -7.204 3.000 3.000 453 HG SER 67 HG SER 67 -7.909 3.406 3.406 454 1HN NH2 68 H1 NH2 68 -11.167 4.319 4.319 455 2HN NH2 68 H2 NH2 68 -11.329 2.914 2.914 Start of MODEL 7 1 1H VAL 1 HT3 VAL 1 7.475 11.464 11.464 2 2H VAL 1 HT2 VAL 1 7.902 12.262 12.262 3 3H VAL 1 HT1 VAL 1 6.301 12.329 12.329 4 HA VAL 1 HA VAL 1 6.411 10.849 10.849 5 HB VAL 1 HB VAL 1 7.751 8.768 8.768 6 1HG1 VAL 1 HG12 VAL 1 8.636 10.826 10.826 7 2HG1 VAL 1 HG11 VAL 1 9.484 11.295 11.295 8 3HG1 VAL 1 HG13 VAL 1 9.947 9.789 9.789 9 1HG2 VAL 1 HG23 VAL 1 8.936 9.853 9.853 10 2HG2 VAL 1 HG22 VAL 1 7.929 8.370 8.370 11 3HG2 VAL 1 HG21 VAL 1 9.558 8.454 8.454 12 H ARG 2 HN ARG 2 5.456 8.475 8.475 13 HA ARG 2 HA ARG 2 4.027 8.126 8.126 14 1HB ARG 2 HB2 ARG 2 3.283 6.794 6.794 15 2HB ARG 2 HB1 ARG 2 2.428 6.681 6.681 16 1HG ARG 2 HG2 ARG 2 1.061 8.046 8.046 17 2HG ARG 2 HG1 ARG 2 2.023 9.280 9.280 18 1HD ARG 2 HD2 ARG 2 3.134 9.978 9.978 19 2HD ARG 2 HD1 ARG 2 2.831 8.386 8.386 20 HE ARG 2 HE ARG 2 0.740 9.091 9.091 21 1HH1 ARG 2 HH11 ARG 2 1.818 11.337 11.337 22 2HH1 ARG 2 HH12 ARG 2 0.539 12.467 12.467 23 1HH2 ARG 2 HH21 ARG 2 -0.906 10.639 10.639 24 2HH2 ARG 2 HH22 ARG 2 -1.040 12.068 12.068 25 H ASP 3 HN ASP 3 3.879 5.828 5.828 26 HA ASP 3 HA ASP 3 5.404 3.905 3.905 27 1HB ASP 3 HB2 ASP 3 5.270 4.089 4.089 28 2HB ASP 3 HB1 ASP 3 5.992 2.733 2.733 29 H GLY 4 HN GLY 4 3.589 2.421 2.421 30 1HA GLY 4 HA2 GLY 4 1.503 2.201 2.201 31 2HA GLY 4 HA1 GLY 4 1.085 3.263 3.263 32 H TYR 5 HN TYR 5 -0.432 1.153 1.153 33 HA TYR 5 HA TYR 5 0.826 -0.902 -0.902 34 1HB TYR 5 HB2 TYR 5 -2.069 -0.221 -0.221 35 2HB TYR 5 HB1 TYR 5 -1.689 -1.431 -1.431 36 HD1 TYR 5 HD1 TYR 5 -0.079 -3.348 -3.348 37 HD2 TYR 5 HD2 TYR 5 -2.244 -0.950 -0.950 38 HE1 TYR 5 HE1 TYR 5 0.004 -5.191 -5.191 39 HE2 TYR 5 HE2 TYR 5 -2.196 -2.817 -2.817 40 HH TYR 5 HH TYR 5 -2.123 -5.630 -5.630 41 H ILE 6 HN ILE 6 0.708 -0.781 -0.781 42 HA ILE 6 HA ILE 6 0.016 1.893 1.893 43 HB ILE 6 HB ILE 6 2.326 1.167 1.167 44 1HG1 ILE 6 HG12 ILE 6 0.478 1.522 1.522 45 2HG1 ILE 6 HG11 ILE 6 1.151 2.816 2.816 46 1HG2 ILE 6 HG22 ILE 6 0.948 -1.078 -1.078 47 2HG2 ILE 6 HG21 ILE 6 2.690 -0.649 -0.649 48 3HG2 ILE 6 HG23 ILE 6 2.006 -1.255 -1.255 49 1HD1 ILE 6 HD13 ILE 6 3.501 1.981 1.981 50 2HD1 ILE 6 HD12 ILE 6 2.638 0.987 0.987 51 3HD1 ILE 6 HD11 ILE 6 2.479 2.782 2.782 52 H ALA 7 HN ALA 7 -1.295 2.055 2.055 53 HA ALA 7 HA ALA 7 -3.096 -0.111 -0.111 54 1HB ALA 7 HB2 ALA 7 -4.140 1.595 1.595 55 2HB ALA 7 HB1 ALA 7 -3.904 2.859 2.859 56 3HB ALA 7 HB3 ALA 7 -5.007 1.475 1.475 57 H GLN 8 HN GLN 8 -4.563 0.953 0.953 58 HA GLN 8 HA GLN 8 -2.821 2.410 2.410 59 1HB GLN 8 HB2 GLN 8 -5.704 1.349 1.349 60 2HB GLN 8 HB1 GLN 8 -4.856 2.247 2.247 61 1HG GLN 8 HG2 GLN 8 -3.220 0.501 0.501 62 2HG GLN 8 HG1 GLN 8 -3.661 -0.328 -0.328 63 1HE2 GLN 8 HE22 GLN 8 -6.753 -1.730 -1.730 64 2HE2 GLN 8 HE21 GLN 8 -5.824 -1.321 -1.321 65 HA PRO 9 HA PRO 9 -3.858 5.778 5.778 66 1HB PRO 9 HB2 PRO 9 -4.558 7.409 7.409 67 2HB PRO 9 HB1 PRO 9 -3.411 7.862 7.862 68 1HG PRO 9 HG1 PRO 9 -2.440 6.839 6.839 69 2HG PRO 9 HG2 PRO 9 -1.798 6.189 6.189 70 1HD PRO 9 HD1 PRO 9 -3.941 4.953 4.953 71 2HD PRO 9 HD2 PRO 9 -2.520 4.180 4.180 72 H GLU 10 HN GLU 10 -6.576 4.651 4.651 73 HA GLU 10 HA GLU 10 -8.351 6.886 6.886 74 1HB GLU 10 HB2 GLU 10 -8.880 4.112 4.112 75 2HB GLU 10 HB1 GLU 10 -10.071 5.437 5.437 76 1HG GLU 10 HG2 GLU 10 -9.353 5.466 5.466 77 2HG GLU 10 HG1 GLU 10 -8.601 6.900 6.900 78 H ASN 11 HN ASN 11 -6.976 5.079 5.079 79 HA ASN 11 HA ASN 11 -7.282 4.216 4.216 80 1HB ASN 11 HB2 ASN 11 -8.906 6.102 6.102 81 2HB ASN 11 HB1 ASN 11 -10.248 5.003 5.003 82 1HD2 ASN 11 HD22 ASN 11 -10.341 4.007 4.007 83 2HD2 ASN 11 HD21 ASN 11 -11.176 4.770 4.770 84 H CYS 12 HN CYS 12 -6.917 2.366 2.366 85 HA CYS 12 HA CYS 12 -9.131 0.401 0.401 86 1HB CYS 12 HB2 CYS 12 -7.212 0.727 0.727 87 2HB CYS 12 HB1 CYS 12 -8.386 -0.625 -0.625 88 H VAL 13 HN VAL 13 -6.861 -1.329 -1.329 89 HA VAL 13 HA VAL 13 -4.824 -1.049 -1.049 90 HB VAL 13 HB VAL 13 -4.606 -3.671 -3.671 91 1HG1 VAL 13 HG12 VAL 13 -6.432 -1.948 -1.948 92 2HG1 VAL 13 HG11 VAL 13 -5.890 -3.614 -3.614 93 3HG1 VAL 13 HG13 VAL 13 -4.692 -2.274 -2.274 94 1HG2 VAL 13 HG22 VAL 13 -6.609 -4.140 -4.140 95 2HG2 VAL 13 HG21 VAL 13 -6.722 -4.859 -4.859 96 3HG2 VAL 13 HG23 VAL 13 -7.672 -3.380 -3.380 97 H TYR 14 HN TYR 14 -3.085 -2.706 -2.706 98 HA TYR 14 HA TYR 14 -3.152 -2.674 -2.674 99 1HB TYR 14 HB2 TYR 14 -1.315 -1.136 -1.136 100 2HB TYR 14 HB1 TYR 14 -0.443 -2.519 -2.519 101 HD1 TYR 14 HD1 TYR 14 -2.025 -2.451 -2.451 102 HD2 TYR 14 HD2 TYR 14 0.544 0.066 0.066 103 HE1 TYR 14 HE1 TYR 14 -1.219 -1.375 -1.375 104 HE2 TYR 14 HE2 TYR 14 1.394 1.112 1.112 105 HH TYR 14 HH TYR 14 0.112 0.285 0.285 106 H HIS 15 HN HIS 15 -2.270 -4.992 -4.992 107 HA HIS 15 HA HIS 15 -2.698 -6.461 -6.461 108 1HB HIS 15 HB2 HIS 15 -2.601 -7.343 -7.343 109 2HB HIS 15 HB1 HIS 15 -2.643 -8.495 -8.495 110 HD1 HIS 15 HD1 HIS 15 -4.833 -5.616 -5.616 111 HD2 HIS 15 HD2 HIS 15 -5.049 -9.087 -9.087 112 HE1 HIS 15 HE1 HIS 15 -7.256 -5.923 -5.923 113 HE2 HIS 15 HE2 HIS 15 -7.340 -8.009 -8.009 114 H CYS 16 HN CYS 16 -1.054 -8.719 -8.719 115 HA CYS 16 HA CYS 16 1.585 -7.811 -7.811 116 1HB CYS 16 HB2 CYS 16 0.712 -7.024 -7.024 117 2HB CYS 16 HB1 CYS 16 0.226 -8.706 -8.706 118 H PHE 17 HN PHE 17 2.598 -10.242 -10.242 119 HA PHE 17 HA PHE 17 0.783 -12.283 -12.283 120 1HB PHE 17 HB2 PHE 17 3.646 -11.822 -11.822 121 2HB PHE 17 HB1 PHE 17 2.511 -13.154 -13.154 122 HD1 PHE 17 HD1 PHE 17 0.205 -12.428 -12.428 123 HD2 PHE 17 HD2 PHE 17 3.557 -9.742 -9.742 124 HE1 PHE 17 HE1 PHE 17 -0.813 -10.948 -10.948 125 HE2 PHE 17 HE2 PHE 17 2.501 -8.240 -8.240 126 HZ PHE 17 HZ PHE 17 0.319 -8.842 -8.842 127 HA PRO 18 HA PRO 18 3.547 -13.064 -13.064 128 1HB PRO 18 HB2 PRO 18 3.101 -15.803 -15.803 129 2HB PRO 18 HB1 PRO 18 1.933 -14.516 -14.516 130 1HG PRO 18 HG1 PRO 18 1.943 -16.192 -16.192 131 2HG PRO 18 HG2 PRO 18 0.553 -15.891 -15.891 132 1HD PRO 18 HD1 PRO 18 0.872 -14.392 -14.392 133 2HD PRO 18 HD2 PRO 18 0.365 -13.582 -13.582 134 H GLY 19 HN GLY 19 5.048 -12.567 -12.567 135 1HA GLY 19 HA2 GLY 19 7.365 -13.904 -13.904 136 2HA GLY 19 HA1 GLY 19 6.265 -14.704 -14.704 137 H SER 20 HN SER 20 6.878 -11.462 -11.462 138 HA SER 20 HA SER 20 5.248 -10.304 -10.304 139 1HB SER 20 HB2 SER 20 6.949 -8.881 -8.881 140 2HB SER 20 HB1 SER 20 5.294 -8.460 -8.460 141 HG SER 20 HG SER 20 4.597 -10.469 -10.469 142 H SER 21 HN SER 21 7.383 -11.168 -11.168 143 HA SER 21 HA SER 21 9.390 -9.196 -9.196 144 1HB SER 21 HB2 SER 21 9.656 -10.513 -10.513 145 2HB SER 21 HB1 SER 21 9.972 -11.385 -11.385 146 HG SER 21 HG SER 21 8.623 -12.574 -12.574 147 H GLY 22 HN GLY 22 6.262 -9.901 -9.901 148 1HA GLY 22 HA2 GLY 22 6.397 -7.897 -7.897 149 2HA GLY 22 HA1 GLY 22 4.902 -8.640 -8.640 150 H CYS 23 HN CYS 23 5.395 -7.793 -7.793 151 HA CYS 23 HA CYS 23 4.365 -5.131 -5.131 152 1HB CYS 23 HB2 CYS 23 3.523 -6.574 -6.574 153 2HB CYS 23 HB1 CYS 23 5.155 -6.474 -6.474 154 H ASP 24 HN ASP 24 7.563 -6.628 -6.628 155 HA ASP 24 HA ASP 24 8.746 -4.370 -4.370 156 1HB ASP 24 HB2 ASP 24 9.793 -6.683 -6.683 157 2HB ASP 24 HB1 ASP 24 10.150 -6.411 -6.411 158 H THR 25 HN THR 25 8.392 -5.312 -5.312 159 HA THR 25 HA THR 25 9.534 -2.981 -2.981 160 HB THR 25 HB THR 25 7.584 -3.524 -3.524 161 HG1 THR 25 HG1 THR 25 6.809 -5.323 -5.323 162 1HG2 THR 25 HG22 THR 25 10.073 -3.400 -3.400 163 2HG2 THR 25 HG21 THR 25 10.272 -4.999 -4.999 164 3HG2 THR 25 HG23 THR 25 9.395 -4.882 -4.882 165 H LEU 26 HN LEU 26 6.049 -3.518 -3.518 166 HA LEU 26 HA LEU 26 5.205 -1.014 -1.014 167 1HB LEU 26 HB2 LEU 26 4.047 -2.725 -2.725 168 2HB LEU 26 HB1 LEU 26 3.215 -1.324 -1.324 169 HG LEU 26 HG LEU 26 3.971 -3.930 -3.930 170 1HD1 LEU 26 HD11 LEU 26 1.261 -2.940 -2.940 171 2HD1 LEU 26 HD13 LEU 26 1.516 -4.398 -4.398 172 3HD1 LEU 26 HD12 LEU 26 2.238 -4.322 -4.322 173 1HD2 LEU 26 HD22 LEU 26 2.351 -1.485 -1.485 174 2HD2 LEU 26 HD21 LEU 26 3.923 -2.075 -2.075 175 3HD2 LEU 26 HD23 LEU 26 2.441 -3.071 -3.071 176 H CYS 27 HN CYS 27 6.308 -2.149 -2.149 177 HA CYS 27 HA CYS 27 5.810 0.172 0.172 178 1HB CYS 27 HB2 CYS 27 6.409 -2.197 -2.197 179 2HB CYS 27 HB1 CYS 27 8.120 -1.807 -1.807 180 H LYS 28 HN LYS 28 8.753 -0.913 -0.913 181 HA LYS 28 HA LYS 28 10.262 1.311 1.311 182 1HB LYS 28 HB2 LYS 28 10.537 -0.550 -0.550 183 2HB LYS 28 HB1 LYS 28 11.713 0.768 0.768 184 1HG LYS 28 HG2 LYS 28 11.058 -1.440 -1.440 185 2HG LYS 28 HG1 LYS 28 12.389 -1.563 -1.563 186 1HD LYS 28 HD2 LYS 28 13.567 0.337 0.337 187 2HD LYS 28 HD1 LYS 28 12.182 0.757 0.757 188 1HE LYS 28 HE2 LYS 28 13.824 -1.853 -1.853 189 2HE LYS 28 HE1 LYS 28 13.994 -0.372 -0.372 190 1HZ LYS 28 HZ1 LYS 28 11.609 -0.649 -0.649 191 2HZ LYS 28 HZ3 LYS 28 11.636 -2.155 -2.155 192 3HZ LYS 28 HZ2 LYS 28 12.623 -1.887 -1.887 193 H GLU 29 HN GLU 29 8.178 0.815 0.815 194 HA GLU 29 HA GLU 29 9.079 3.249 3.249 195 1HB GLU 29 HB2 GLU 29 7.360 3.017 3.017 196 2HB GLU 29 HB1 GLU 29 8.202 1.456 1.456 197 1HG GLU 29 HG2 GLU 29 6.253 0.715 0.715 198 2HG GLU 29 HG1 GLU 29 5.394 2.252 2.252 199 H LYS 30 HN LYS 30 6.684 2.604 2.604 200 HA LYS 30 HA LYS 30 5.437 5.216 5.216 201 1HB LYS 30 HB2 LYS 30 5.121 2.967 2.967 202 2HB LYS 30 HB1 LYS 30 4.259 4.536 4.536 203 1HG LYS 30 HG2 LYS 30 4.009 2.718 2.718 204 2HG LYS 30 HG1 LYS 30 2.940 2.613 2.613 205 1HD LYS 30 HD2 LYS 30 2.330 5.043 5.043 206 2HD LYS 30 HD1 LYS 30 3.285 5.090 5.090 207 1HE LYS 30 HE2 LYS 30 1.771 3.339 3.339 208 2HE LYS 30 HE1 LYS 30 0.834 3.274 3.274 209 1HZ LYS 30 HZ2 LYS 30 1.168 5.676 5.676 210 2HZ LYS 30 HZ1 LYS 30 -0.197 4.665 4.665 211 3HZ LYS 30 HZ3 LYS 30 0.258 5.565 5.565 212 H GLY 31 HN GLY 31 8.185 3.830 3.830 213 1HA GLY 31 HA2 GLY 31 9.865 5.207 5.207 214 2HA GLY 31 HA1 GLY 31 8.690 6.451 6.451 215 H GLY 32 HN GLY 32 8.279 2.981 2.981 216 1HA GLY 32 HA2 GLY 32 8.852 3.588 3.588 217 2HA GLY 32 HA1 GLY 32 8.005 2.164 2.164 218 H THR 33 HN THR 33 10.866 3.015 3.015 219 HA THR 33 HA THR 33 12.615 1.750 1.750 220 HB THR 33 HB THR 33 14.341 2.670 2.670 221 HG1 THR 33 HG1 THR 33 13.514 4.176 4.176 222 1HG2 THR 33 HG23 THR 33 13.724 3.759 3.759 223 2HG2 THR 33 HG22 THR 33 12.330 4.586 4.586 224 3HG2 THR 33 HG21 THR 33 14.016 4.998 4.998 225 H SER 34 HN SER 34 10.619 0.701 0.701 226 HA SER 34 HA SER 34 11.861 -1.772 -1.772 227 1HB SER 34 HB2 SER 34 11.867 -1.838 -1.838 228 2HB SER 34 HB1 SER 34 13.318 -1.181 -1.181 229 HG SER 34 HG SER 34 12.562 0.873 0.873 230 H GLY 35 HN GLY 35 9.977 -3.117 -3.117 231 1HA GLY 35 HA2 GLY 35 7.603 -1.814 -1.814 232 2HA GLY 35 HA1 GLY 35 7.741 -2.557 -2.557 233 H HIS 36 HN HIS 36 5.960 -4.053 -4.053 234 HA HIS 36 HA HIS 36 7.250 -6.349 -6.349 235 1HB HIS 36 HB2 HIS 36 5.316 -4.938 -4.938 236 2HB HIS 36 HB1 HIS 36 6.102 -6.534 -6.534 237 HD1 HIS 36 HD1 HIS 36 8.912 -6.254 -6.254 238 HD2 HIS 36 HD2 HIS 36 6.598 -2.890 -2.890 239 HE1 HIS 36 HE1 HIS 36 10.411 -4.639 -4.639 240 HE2 HIS 36 HE2 HIS 36 8.984 -2.611 -2.611 241 H CYS 37 HN CYS 37 4.463 -7.239 -7.239 242 HA CYS 37 HA CYS 37 2.810 -6.846 -6.846 243 1HB CYS 37 HB2 CYS 37 4.549 -8.809 -8.809 244 2HB CYS 37 HB1 CYS 37 3.788 -9.667 -9.667 245 H GLY 38 HN GLY 38 0.587 -7.950 -7.950 246 1HA GLY 38 HA2 GLY 38 0.362 -9.099 -9.099 247 2HA GLY 38 HA1 GLY 38 0.347 -7.298 -7.298 248 H PHE 39 HN PHE 39 -2.068 -7.483 -7.483 249 HA PHE 39 HA PHE 39 -3.609 -7.616 -7.616 250 1HB PHE 39 HB2 PHE 39 -3.691 -9.838 -9.838 251 2HB PHE 39 HB1 PHE 39 -4.541 -8.810 -8.810 252 HD1 PHE 39 HD1 PHE 39 -6.801 -7.832 -7.832 253 HD2 PHE 39 HD2 PHE 39 -4.783 -10.748 -10.748 254 HE1 PHE 39 HE1 PHE 39 -8.935 -8.387 -8.387 255 HE2 PHE 39 HE2 PHE 39 -6.911 -11.322 -11.322 256 HZ PHE 39 HZ PHE 39 -9.001 -10.144 -10.144 257 H LYS 40 HN LYS 40 -5.243 -5.919 -5.919 258 HA LYS 40 HA LYS 40 -5.077 -4.339 -4.339 259 1HB LYS 40 HB2 LYS 40 -4.128 -2.980 -2.980 260 2HB LYS 40 HB1 LYS 40 -5.557 -3.385 -3.385 261 1HG LYS 40 HG2 LYS 40 -5.717 -1.106 -1.106 262 2HG LYS 40 HG1 LYS 40 -7.048 -2.101 -2.101 263 1HD LYS 40 HD2 LYS 40 -4.686 -2.114 -2.114 264 2HD LYS 40 HD1 LYS 40 -5.174 -0.446 -0.446 265 1HE LYS 40 HE2 LYS 40 -7.067 -2.610 -2.610 266 2HE LYS 40 HE1 LYS 40 -6.295 -1.264 -1.264 267 1HZ LYS 40 HZ3 LYS 40 -7.463 0.295 0.295 268 2HZ LYS 40 HZ2 LYS 40 -8.218 -0.984 -0.984 269 3HZ LYS 40 HZ1 LYS 40 -8.525 -0.739 -0.739 270 H VAL 41 HN VAL 41 -6.864 -5.088 -5.088 271 HA VAL 41 HA VAL 41 -8.502 -6.860 -6.860 272 HB VAL 41 HB VAL 41 -9.486 -4.876 -4.876 273 1HG1 VAL 41 HG13 VAL 41 -9.753 -7.926 -7.926 274 2HG1 VAL 41 HG12 VAL 41 -10.427 -7.016 -7.016 275 3HG1 VAL 41 HG11 VAL 41 -11.058 -6.707 -6.707 276 1HG2 VAL 41 HG22 VAL 41 -7.325 -7.079 -7.079 277 2HG2 VAL 41 HG21 VAL 41 -7.111 -5.306 -5.306 278 3HG2 VAL 41 HG23 VAL 41 -8.154 -6.287 -6.287 279 H GLY 42 HN GLY 42 -9.830 -3.859 -3.859 280 1HA GLY 42 HA2 GLY 42 -12.151 -4.257 -4.257 281 2HA GLY 42 HA1 GLY 42 -11.661 -2.727 -2.727 282 H HIS 43 HN HIS 43 -10.190 -4.771 -4.771 283 HA HIS 43 HA HIS 43 -10.883 -3.127 -3.127 284 1HB HIS 43 HB2 HIS 43 -7.970 -2.844 -2.844 285 2HB HIS 43 HB1 HIS 43 -8.438 -2.679 -2.679 286 HD1 HIS 43 HD1 HIS 43 -10.632 -0.909 -0.909 287 HD2 HIS 43 HD2 HIS 43 -7.667 -0.225 -0.225 288 HE1 HIS 43 HE1 HIS 43 -10.583 1.585 1.585 289 HE2 HIS 43 HE2 HIS 43 -8.778 1.953 1.953 290 H GLY 44 HN GLY 44 -8.086 -5.260 -5.260 291 1HA GLY 44 HA2 GLY 44 -8.816 -7.574 -7.574 292 2HA GLY 44 HA1 GLY 44 -8.466 -6.803 -6.803 293 H LEU 45 HN LEU 45 -6.735 -8.232 -8.232 294 HA LEU 45 HA LEU 45 -4.485 -8.436 -8.436 295 1HB LEU 45 HB2 LEU 45 -5.165 -10.229 -10.229 296 2HB LEU 45 HB1 LEU 45 -4.991 -9.046 -9.046 297 HG LEU 45 HG LEU 45 -2.512 -8.930 -8.930 298 1HD1 LEU 45 HD12 LEU 45 -2.450 -9.688 -9.688 299 2HD1 LEU 45 HD11 LEU 45 -2.986 -11.335 -11.335 300 3HD1 LEU 45 HD13 LEU 45 -1.400 -10.685 -10.685 301 1HD2 LEU 45 HD21 LEU 45 -3.712 -11.704 -11.704 302 2HD2 LEU 45 HD23 LEU 45 -3.423 -10.357 -10.357 303 3HD2 LEU 45 HD22 LEU 45 -2.034 -11.183 -11.183 304 H ALA 46 HN ALA 46 -2.587 -6.991 -6.991 305 HA ALA 46 HA ALA 46 -2.991 -4.677 -4.677 306 1HB ALA 46 HB2 ALA 46 -4.068 -4.228 -4.228 307 2HB ALA 46 HB1 ALA 46 -2.486 -4.547 -4.547 308 3HB ALA 46 HB3 ALA 46 -2.675 -3.144 -3.144 309 H CYS 47 HN CYS 47 -0.697 -3.246 -3.246 310 HA CYS 47 HA CYS 47 1.328 -5.338 -5.338 311 1HB CYS 47 HB2 CYS 47 1.153 -4.979 -4.979 312 2HB CYS 47 HB1 CYS 47 1.555 -3.270 -3.270 313 H TRP 48 HN TRP 48 3.459 -3.912 -3.912 314 HA TRP 48 HA TRP 48 2.483 -1.481 -1.481 315 1HB TRP 48 HB2 TRP 48 2.644 -3.284 -3.284 316 2HB TRP 48 HB1 TRP 48 4.296 -3.645 -3.645 317 HD1 TRP 48 HD1 TRP 48 6.164 -1.485 -1.485 318 HE1 TRP 48 HE1 TRP 48 6.315 0.120 0.120 319 HE3 TRP 48 HE3 TRP 48 1.481 -2.244 -2.244 320 HZ2 TRP 48 HZ2 TRP 48 4.617 0.890 0.890 321 HZ3 TRP 48 HZ3 TRP 48 0.797 -1.058 -1.058 322 HH2 TRP 48 HH2 TRP 48 2.339 0.491 0.491 323 H CYS 49 HN CYS 49 4.163 0.149 0.149 324 HA CYS 49 HA CYS 49 6.578 -0.483 -0.483 325 1HB CYS 49 HB2 CYS 49 4.522 1.618 1.618 326 2HB CYS 49 HB1 CYS 49 6.276 1.818 1.818 327 H ASN 50 HN ASN 50 8.174 1.063 1.063 328 HA ASN 50 HA ASN 50 7.226 2.506 2.506 329 1HB ASN 50 HB2 ASN 50 8.946 0.232 0.232 330 2HB ASN 50 HB1 ASN 50 10.106 1.585 1.585 331 1HD2 ASN 50 HD21 ASN 50 9.742 2.013 2.013 332 2HD2 ASN 50 HD22 ASN 50 10.721 2.182 2.182 333 H ALA 51 HN ALA 51 7.928 4.617 4.617 334 HA ALA 51 HA ALA 51 8.850 6.469 6.469 335 1HB ALA 51 HB3 ALA 51 11.097 5.423 5.423 336 2HB ALA 51 HB2 ALA 51 11.038 5.029 5.029 337 3HB ALA 51 HB1 ALA 51 11.063 6.749 6.749 338 H LEU 52 HN LEU 52 6.648 6.050 6.050 339 HA LEU 52 HA LEU 52 7.164 6.459 6.459 340 1HB LEU 52 HB2 LEU 52 4.586 6.104 6.104 341 2HB LEU 52 HB1 LEU 52 4.529 6.825 6.825 342 HG LEU 52 HG LEU 52 5.737 4.068 4.068 343 1HD1 LEU 52 HD11 LEU 52 2.901 4.860 4.860 344 2HD1 LEU 52 HD13 LEU 52 3.570 3.194 3.194 345 3HD1 LEU 52 HD12 LEU 52 3.348 4.011 4.011 346 1HD2 LEU 52 HD22 LEU 52 6.542 5.157 5.157 347 2HD2 LEU 52 HD21 LEU 52 5.497 3.746 3.746 348 3HD2 LEU 52 HD23 LEU 52 4.844 5.411 5.411 349 HA PRO 53 HA PRO 53 6.942 10.763 10.763 350 1HB PRO 53 HB2 PRO 53 6.849 12.005 12.005 351 2HB PRO 53 HB1 PRO 53 8.322 11.172 11.172 352 1HG PRO 53 HG1 PRO 53 6.220 10.066 10.066 353 2HG PRO 53 HG2 PRO 53 8.020 9.989 9.989 354 1HD PRO 53 HD1 PRO 53 6.423 7.915 7.915 355 2HD PRO 53 HD2 PRO 53 8.130 8.186 8.186 356 H ASP 54 HN ASP 54 5.464 12.746 12.746 357 HA ASP 54 HA ASP 54 2.992 11.777 11.777 358 1HB ASP 54 HB2 ASP 54 3.932 14.623 14.623 359 2HB ASP 54 HB1 ASP 54 2.449 14.213 14.213 360 H ASN 55 HN ASN 55 3.967 12.276 12.276 361 HA ASN 55 HA ASN 55 1.424 13.362 13.362 362 1HB ASN 55 HB2 ASN 55 2.491 13.332 13.332 363 2HB ASN 55 HB1 ASN 55 3.433 14.281 14.281 364 1HD2 ASN 55 HD21 ASN 55 5.267 11.167 11.167 365 2HD2 ASN 55 HD22 ASN 55 3.713 11.775 11.775 366 H VAL 56 HN VAL 56 2.369 10.364 10.364 367 HA VAL 56 HA VAL 56 1.072 8.944 8.944 368 HB VAL 56 HB VAL 56 2.508 7.685 7.685 369 1HG1 VAL 56 HG13 VAL 56 1.849 6.711 6.711 370 2HG1 VAL 56 HG12 VAL 56 2.716 5.769 5.769 371 3HG1 VAL 56 HG11 VAL 56 0.995 6.217 6.217 372 1HG2 VAL 56 HG23 VAL 56 3.747 8.726 8.726 373 2HG2 VAL 56 HG22 VAL 56 4.169 9.204 9.204 374 3HG2 VAL 56 HG21 VAL 56 4.547 7.554 7.554 375 H GLY 57 HN GLY 57 -0.970 7.855 7.855 376 1HA GLY 57 HA2 GLY 57 -1.969 8.611 8.611 377 2HA GLY 57 HA1 GLY 57 -2.957 8.422 8.422 378 H ILE 58 HN ILE 58 -3.057 6.855 6.855 379 HA ILE 58 HA ILE 58 -2.343 4.198 4.198 380 HB ILE 58 HB ILE 58 -1.220 3.702 3.702 381 1HG1 ILE 58 HG12 ILE 58 -1.147 6.765 6.765 382 2HG1 ILE 58 HG11 ILE 58 -2.113 5.614 5.614 383 1HG2 ILE 58 HG22 ILE 58 -0.085 4.311 4.311 384 2HG2 ILE 58 HG21 ILE 58 0.205 5.951 5.951 385 3HG2 ILE 58 HG23 ILE 58 0.916 4.497 4.497 386 1HD1 ILE 58 HD13 ILE 58 0.053 4.386 4.386 387 2HD1 ILE 58 HD12 ILE 58 0.965 5.726 5.726 388 3HD1 ILE 58 HD11 ILE 58 -0.066 6.066 6.066 389 H ILE 59 HN ILE 59 -2.923 3.377 3.377 390 HA ILE 59 HA ILE 59 -5.741 3.273 3.273 391 HB ILE 59 HB ILE 59 -4.108 2.682 2.682 392 1HG1 ILE 59 HG12 ILE 59 -3.009 1.434 1.434 393 2HG1 ILE 59 HG11 ILE 59 -3.988 0.339 0.339 394 1HG2 ILE 59 HG22 ILE 59 -6.854 1.728 1.728 395 2HG2 ILE 59 HG21 ILE 59 -6.041 1.116 1.116 396 3HG2 ILE 59 HG23 ILE 59 -6.546 2.833 2.833 397 1HD1 ILE 59 HD13 ILE 59 -5.120 1.241 1.241 398 2HD1 ILE 59 HD12 ILE 59 -3.821 0.002 0.002 399 3HD1 ILE 59 HD11 ILE 59 -5.392 -0.286 -0.286 400 H VAL 60 HN VAL 60 -7.119 4.780 4.780 401 HA VAL 60 HA VAL 60 -6.041 7.114 7.114 402 HB VAL 60 HB VAL 60 -7.227 6.647 6.647 403 1HG1 VAL 60 HG13 VAL 60 -9.514 6.707 6.707 404 2HG1 VAL 60 HG12 VAL 60 -9.183 8.387 8.387 405 3HG1 VAL 60 HG11 VAL 60 -9.233 8.008 8.008 406 1HG2 VAL 60 HG22 VAL 60 -5.498 8.309 8.309 407 2HG2 VAL 60 HG21 VAL 60 -6.902 9.066 9.066 408 3HG2 VAL 60 HG23 VAL 60 -6.686 9.305 9.305 409 H GLU 61 HN GLU 61 -8.187 4.656 4.656 410 HA GLU 61 HA GLU 61 -8.874 4.815 4.815 411 1HB GLU 61 HB2 GLU 61 -10.421 6.873 6.873 412 2HB GLU 61 HB1 GLU 61 -11.337 5.636 5.636 413 1HG GLU 61 HG2 GLU 61 -12.506 6.136 6.136 414 2HG GLU 61 HG1 GLU 61 -11.821 4.489 4.489 415 H GLY 62 HN GLY 62 -11.351 3.190 3.190 416 1HA GLY 62 HA2 GLY 62 -10.898 1.783 1.783 417 2HA GLY 62 HA1 GLY 62 -11.248 0.907 0.907 418 H GLU 63 HN GLU 63 -12.889 2.311 2.311 419 HA GLU 63 HA GLU 63 -15.123 3.131 3.131 420 1HB GLU 63 HB2 GLU 63 -13.628 5.123 5.123 421 2HB GLU 63 HB1 GLU 63 -13.355 5.292 5.292 422 1HG GLU 63 HG2 GLU 63 -14.968 6.978 6.978 423 2HG GLU 63 HG1 GLU 63 -15.795 5.844 5.844 424 H LYS 64 HN LYS 64 -13.308 3.805 3.805 425 HA LYS 64 HA LYS 64 -15.411 2.645 2.645 426 1HB LYS 64 HB2 LYS 64 -16.201 5.092 5.092 427 2HB LYS 64 HB1 LYS 64 -14.617 5.652 5.652 428 1HG LYS 64 HG2 LYS 64 -16.330 5.987 5.987 429 2HG LYS 64 HG1 LYS 64 -15.210 4.725 4.725 430 1HD LYS 64 HD2 LYS 64 -16.893 2.957 2.957 431 2HD LYS 64 HD1 LYS 64 -18.022 4.283 4.283 432 1HE LYS 64 HE2 LYS 64 -16.916 3.648 3.648 433 2HE LYS 64 HE1 LYS 64 -18.592 3.332 3.332 434 1HZ LYS 64 HZ3 LYS 64 -17.301 5.995 5.995 435 2HZ LYS 64 HZ2 LYS 64 -18.449 5.307 5.307 436 3HZ LYS 64 HZ1 LYS 64 -18.881 5.700 5.700 437 H CYS 65 HN CYS 65 -14.408 2.618 2.618 438 HA CYS 65 HA CYS 65 -11.657 3.137 3.137 439 1HB CYS 65 HB2 CYS 65 -11.424 0.760 0.760 440 2HB CYS 65 HB1 CYS 65 -12.973 0.327 0.327 441 H HIS 66 HN HIS 66 -11.619 3.144 3.144 442 HA HIS 66 HA HIS 66 -14.005 2.602 2.602 443 1HB HIS 66 HB2 HIS 66 -14.341 4.887 4.887 444 2HB HIS 66 HB1 HIS 66 -14.772 4.874 4.874 445 HD1 HIS 66 HD1 HIS 66 -12.835 5.930 5.930 446 HD2 HIS 66 HD2 HIS 66 -12.528 6.853 6.853 447 HE1 HIS 66 HE1 HIS 66 -11.367 7.982 7.982 448 HE2 HIS 66 HE2 HIS 66 -11.204 8.503 8.503 449 H SER 67 HN SER 67 -13.266 3.528 3.528 450 HA SER 67 HA SER 67 -10.629 3.990 3.990 451 1HB SER 67 HB2 SER 67 -11.657 1.071 1.071 452 2HB SER 67 HB1 SER 67 -10.249 1.761 1.761 453 HG SER 67 HG SER 67 -10.325 1.921 1.921 454 1HN NH2 68 H1 NH2 68 -10.809 3.642 3.642 455 2HN NH2 68 H2 NH2 68 -12.386 4.029 4.029 Start of MODEL 8 1 1H VAL 1 HT2 VAL 1 6.542 13.119 13.119 2 2H VAL 1 HT1 VAL 1 7.799 12.432 12.432 3 3H VAL 1 HT3 VAL 1 8.099 12.986 12.986 4 HA VAL 1 HA VAL 1 6.597 11.342 11.342 5 HB VAL 1 HB VAL 1 7.968 9.288 9.288 6 1HG1 VAL 1 HG11 VAL 1 8.695 11.029 11.029 7 2HG1 VAL 1 HG13 VAL 1 9.640 11.864 11.864 8 3HG1 VAL 1 HG12 VAL 1 10.083 10.191 10.191 9 1HG2 VAL 1 HG21 VAL 1 9.349 11.010 11.010 10 2HG2 VAL 1 HG23 VAL 1 8.325 9.553 9.553 11 3HG2 VAL 1 HG22 VAL 1 9.881 9.396 9.396 12 H ARG 2 HN ARG 2 5.755 8.975 8.975 13 HA ARG 2 HA ARG 2 4.480 9.011 9.011 14 1HB ARG 2 HB2 ARG 2 2.482 7.895 7.895 15 2HB ARG 2 HB1 ARG 2 2.707 9.538 9.538 16 1HG ARG 2 HG2 ARG 2 4.157 7.569 7.569 17 2HG ARG 2 HG1 ARG 2 2.463 7.054 7.054 18 1HD ARG 2 HD2 ARG 2 3.280 9.912 9.912 19 2HD ARG 2 HD1 ARG 2 3.047 8.524 8.524 20 HE ARG 2 HE ARG 2 0.720 8.398 8.398 21 1HH1 ARG 2 HH11 ARG 2 2.278 11.280 11.280 22 2HH1 ARG 2 HH12 ARG 2 0.778 12.096 12.096 23 1HH2 ARG 2 HH21 ARG 2 -1.255 9.519 9.519 24 2HH2 ARG 2 HH22 ARG 2 -1.258 11.078 11.078 25 H ASP 3 HN ASP 3 3.663 6.565 6.565 26 HA ASP 3 HA ASP 3 5.149 4.628 4.628 27 1HB ASP 3 HB2 ASP 3 4.764 4.480 4.480 28 2HB ASP 3 HB1 ASP 3 5.545 3.246 3.246 29 H GLY 4 HN GLY 4 3.355 2.897 2.897 30 1HA GLY 4 HA2 GLY 4 1.149 3.123 3.123 31 2HA GLY 4 HA1 GLY 4 0.843 3.801 3.801 32 H TYR 5 HN TYR 5 -0.548 1.593 1.593 33 HA TYR 5 HA TYR 5 1.023 -0.521 -0.521 34 1HB TYR 5 HB2 TYR 5 -1.921 -0.155 -0.155 35 2HB TYR 5 HB1 TYR 5 -1.475 -1.305 -1.305 36 HD1 TYR 5 HD1 TYR 5 -0.039 -3.270 -3.270 37 HD2 TYR 5 HD2 TYR 5 -1.732 -0.743 -0.743 38 HE1 TYR 5 HE1 TYR 5 -0.062 -5.166 -5.166 39 HE2 TYR 5 HE2 TYR 5 -1.701 -2.629 -2.629 40 HH TYR 5 HH TYR 5 -1.771 -5.689 -5.689 41 H ILE 6 HN ILE 6 0.857 -0.559 -0.559 42 HA ILE 6 HA ILE 6 0.197 2.125 2.125 43 HB ILE 6 HB ILE 6 2.444 1.460 1.460 44 1HG1 ILE 6 HG12 ILE 6 0.575 1.811 1.811 45 2HG1 ILE 6 HG11 ILE 6 1.222 3.119 3.119 46 1HG2 ILE 6 HG22 ILE 6 2.155 -0.953 -0.953 47 2HG2 ILE 6 HG21 ILE 6 1.100 -0.744 -0.744 48 3HG2 ILE 6 HG23 ILE 6 2.844 -0.294 -0.294 49 1HD1 ILE 6 HD11 ILE 6 3.595 2.362 2.362 50 2HD1 ILE 6 HD13 ILE 6 2.772 1.286 1.286 51 3HD1 ILE 6 HD12 ILE 6 2.538 3.061 3.061 52 H ALA 7 HN ALA 7 -1.318 2.530 2.530 53 HA ALA 7 HA ALA 7 -3.260 0.558 0.558 54 1HB ALA 7 HB2 ALA 7 -4.304 2.276 2.276 55 2HB ALA 7 HB1 ALA 7 -3.722 3.560 3.560 56 3HB ALA 7 HB3 ALA 7 -4.953 2.361 2.361 57 H GLN 8 HN GLN 8 -4.594 1.832 1.832 58 HA GLN 8 HA GLN 8 -2.627 2.673 2.673 59 1HB GLN 8 HB2 GLN 8 -5.613 1.929 1.929 60 2HB GLN 8 HB1 GLN 8 -4.491 2.354 2.354 61 1HG GLN 8 HG2 GLN 8 -3.176 0.346 0.346 62 2HG GLN 8 HG1 GLN 8 -3.983 -0.040 -0.040 63 1HE2 GLN 8 HE22 GLN 8 -6.452 -2.023 -2.023 64 2HE2 GLN 8 HE21 GLN 8 -5.578 -1.570 -1.570 65 HA PRO 9 HA PRO 9 -4.036 6.392 6.392 66 1HB PRO 9 HB2 PRO 9 -3.142 8.387 8.387 67 2HB PRO 9 HB1 PRO 9 -2.046 7.302 7.302 68 1HG PRO 9 HG1 PRO 9 -3.024 6.904 6.904 69 2HG PRO 9 HG2 PRO 9 -1.310 6.901 6.901 70 1HD PRO 9 HD1 PRO 9 -2.679 4.532 4.532 71 2HD PRO 9 HD2 PRO 9 -1.659 4.795 4.795 72 H GLU 10 HN GLU 10 -6.277 5.307 5.307 73 HA GLU 10 HA GLU 10 -7.824 7.736 7.736 74 1HB GLU 10 HB2 GLU 10 -8.505 4.745 4.745 75 2HB GLU 10 HB1 GLU 10 -9.752 6.032 6.032 76 1HG GLU 10 HG2 GLU 10 -7.331 6.033 6.033 77 2HG GLU 10 HG1 GLU 10 -8.867 5.174 5.174 78 H ASN 11 HN ASN 11 -8.603 4.468 4.468 79 HA ASN 11 HA ASN 11 -7.177 4.698 4.698 80 1HB ASN 11 HB2 ASN 11 -9.205 5.981 5.981 81 2HB ASN 11 HB1 ASN 11 -10.298 4.777 4.777 82 1HD2 ASN 11 HD21 ASN 11 -10.234 3.379 3.379 83 2HD2 ASN 11 HD22 ASN 11 -11.204 4.028 4.028 84 H CYS 12 HN CYS 12 -7.137 2.306 2.306 85 HA CYS 12 HA CYS 12 -8.799 0.423 0.423 86 1HB CYS 12 HB2 CYS 12 -6.787 1.095 1.095 87 2HB CYS 12 HB1 CYS 12 -7.353 -0.585 -0.585 88 H VAL 13 HN VAL 13 -6.541 -1.444 -1.444 89 HA VAL 13 HA VAL 13 -4.522 -0.787 -0.787 90 HB VAL 13 HB VAL 13 -4.121 -3.357 -3.357 91 1HG1 VAL 13 HG11 VAL 13 -6.361 -1.990 -1.990 92 2HG1 VAL 13 HG13 VAL 13 -5.744 -3.651 -3.651 93 3HG1 VAL 13 HG12 VAL 13 -4.642 -2.245 -2.245 94 1HG2 VAL 13 HG22 VAL 13 -5.855 -3.913 -3.913 95 2HG2 VAL 13 HG21 VAL 13 -6.105 -4.799 -4.799 96 3HG2 VAL 13 HG23 VAL 13 -7.159 -3.401 -3.401 97 H TYR 14 HN TYR 14 -2.448 -1.517 -1.517 98 HA TYR 14 HA TYR 14 -2.899 -1.948 -1.948 99 1HB TYR 14 HB2 TYR 14 -0.677 -0.615 -0.615 100 2HB TYR 14 HB1 TYR 14 -0.048 -2.106 -2.106 101 HD1 TYR 14 HD1 TYR 14 -1.476 -2.397 -2.397 102 HD2 TYR 14 HD2 TYR 14 0.198 1.080 1.080 103 HE1 TYR 14 HE1 TYR 14 -1.194 -1.346 -1.346 104 HE2 TYR 14 HE2 TYR 14 0.471 2.146 2.146 105 HH TYR 14 HH TYR 14 -0.656 0.589 0.589 106 H HIS 15 HN HIS 15 -2.302 -4.256 -4.256 107 HA HIS 15 HA HIS 15 -2.667 -5.781 -5.781 108 1HB HIS 15 HB2 HIS 15 -2.783 -6.605 -6.605 109 2HB HIS 15 HB1 HIS 15 -3.008 -7.727 -7.727 110 HD1 HIS 15 HD1 HIS 15 -4.749 -4.772 -4.772 111 HD2 HIS 15 HD2 HIS 15 -5.413 -7.641 -7.641 112 HE1 HIS 15 HE1 HIS 15 -7.178 -4.580 -4.580 113 HE2 HIS 15 HE2 HIS 15 -7.527 -6.318 -6.318 114 H CYS 16 HN CYS 16 -1.456 -8.128 -8.128 115 HA CYS 16 HA CYS 16 1.265 -7.799 -7.799 116 1HB CYS 16 HB2 CYS 16 1.337 -7.176 -7.176 117 2HB CYS 16 HB1 CYS 16 0.186 -8.489 -8.489 118 H PHE 17 HN PHE 17 1.844 -10.290 -10.290 119 HA PHE 17 HA PHE 17 -0.485 -11.936 -11.936 120 1HB PHE 17 HB2 PHE 17 2.110 -11.802 -11.802 121 2HB PHE 17 HB1 PHE 17 0.783 -13.003 -13.003 122 HD1 PHE 17 HD2 PHE 17 -1.554 -10.790 -10.790 123 HD2 PHE 17 HD1 PHE 17 2.111 -11.036 -11.036 124 HE1 PHE 17 HE2 PHE 17 -2.506 -9.320 -9.320 125 HE2 PHE 17 HE1 PHE 17 1.115 -9.613 -9.613 126 HZ PHE 17 HZ PHE 17 -1.191 -8.733 -8.733 127 HA PRO 18 HA PRO 18 2.306 -13.237 -13.237 128 1HB PRO 18 HB2 PRO 18 1.562 -16.118 -16.118 129 2HB PRO 18 HB1 PRO 18 1.711 -15.454 -15.454 130 1HG PRO 18 HG1 PRO 18 -0.749 -15.695 -15.695 131 2HG PRO 18 HG2 PRO 18 -0.339 -14.172 -14.172 132 1HD PRO 18 HD1 PRO 18 -0.373 -14.622 -14.622 133 2HD PRO 18 HD2 PRO 18 -0.841 -13.161 -13.161 134 H GLY 19 HN GLY 19 4.404 -12.551 -12.551 135 1HA GLY 19 HA2 GLY 19 6.380 -14.333 -14.333 136 2HA GLY 19 HA1 GLY 19 5.764 -14.085 -14.085 137 H SER 20 HN SER 20 8.110 -12.767 -12.767 138 HA SER 20 HA SER 20 7.811 -10.229 -10.229 139 1HB SER 20 HB2 SER 20 9.906 -11.032 -11.032 140 2HB SER 20 HB1 SER 20 10.077 -9.853 -9.853 141 HG SER 20 HG SER 20 11.094 -11.747 -11.747 142 H SER 21 HN SER 21 7.278 -11.627 -11.627 143 HA SER 21 HA SER 21 8.270 -9.947 -9.947 144 1HB SER 21 HB2 SER 21 5.607 -11.318 -11.318 145 2HB SER 21 HB1 SER 21 7.019 -11.050 -11.050 146 HG SER 21 HG SER 21 7.087 -13.147 -13.147 147 H GLY 22 HN GLY 22 4.734 -9.600 -9.600 148 1HA GLY 22 HA2 GLY 22 4.561 -7.361 -7.361 149 2HA GLY 22 HA1 GLY 22 3.332 -7.947 -7.947 150 H CYS 23 HN CYS 23 4.447 -7.740 -7.740 151 HA CYS 23 HA CYS 23 3.997 -5.087 -5.087 152 1HB CYS 23 HB2 CYS 23 3.485 -6.924 -6.924 153 2HB CYS 23 HB1 CYS 23 5.213 -7.350 -7.350 154 H ASP 24 HN ASP 24 7.170 -6.905 -6.905 155 HA ASP 24 HA ASP 24 8.600 -4.769 -4.769 156 1HB ASP 24 HB2 ASP 24 9.430 -7.187 -7.187 157 2HB ASP 24 HB1 ASP 24 9.696 -6.876 -6.876 158 H THR 25 HN THR 25 7.839 -5.668 -5.668 159 HA THR 25 HA THR 25 9.401 -3.687 -3.687 160 HB THR 25 HB THR 25 6.855 -4.961 -4.961 161 HG1 THR 25 HG1 THR 25 7.968 -6.730 -6.730 162 1HG2 THR 25 HG22 THR 25 9.449 -3.899 -3.899 163 2HG2 THR 25 HG21 THR 25 8.058 -4.651 -4.651 164 3HG2 THR 25 HG23 THR 25 7.848 -3.073 -3.073 165 H LEU 26 HN LEU 26 5.844 -3.823 -3.823 166 HA LEU 26 HA LEU 26 5.211 -1.334 -1.334 167 1HB LEU 26 HB2 LEU 26 3.893 -2.965 -2.965 168 2HB LEU 26 HB1 LEU 26 3.166 -1.452 -1.452 169 HG LEU 26 HG LEU 26 3.801 -3.870 -3.870 170 1HD1 LEU 26 HD12 LEU 26 1.176 -3.195 -3.195 171 2HD1 LEU 26 HD11 LEU 26 1.374 -4.452 -4.452 172 3HD1 LEU 26 HD13 LEU 26 2.251 -4.612 -4.612 173 1HD2 LEU 26 HD22 LEU 26 2.010 -1.387 -1.387 174 2HD2 LEU 26 HD21 LEU 26 3.564 -1.756 -1.756 175 3HD2 LEU 26 HD23 LEU 26 2.138 -2.804 -2.804 176 H CYS 27 HN CYS 27 6.120 -2.308 -2.308 177 HA CYS 27 HA CYS 27 5.791 0.200 0.200 178 1HB CYS 27 HB2 CYS 27 6.161 -2.028 -2.028 179 2HB CYS 27 HB1 CYS 27 7.895 -1.918 -1.918 180 H LYS 28 HN LYS 28 8.651 -1.341 -1.341 181 HA LYS 28 HA LYS 28 10.372 0.746 0.746 182 1HB LYS 28 HB2 LYS 28 11.097 -1.541 -1.541 183 2HB LYS 28 HB1 LYS 28 10.631 -1.165 -1.165 184 1HG LYS 28 HG2 LYS 28 12.356 0.643 0.643 185 2HG LYS 28 HG1 LYS 28 12.728 0.366 0.366 186 1HD LYS 28 HD2 LYS 28 13.457 -1.985 -1.985 187 2HD LYS 28 HD1 LYS 28 13.093 -1.691 -1.691 188 1HE LYS 28 HE2 LYS 28 15.522 -1.473 -1.473 189 2HE LYS 28 HE1 LYS 28 14.840 0.146 0.146 190 1HZ LYS 28 HZ2 LYS 28 15.404 -0.810 -0.810 191 2HZ LYS 28 HZ1 LYS 28 16.392 0.218 0.218 192 3HZ LYS 28 HZ3 LYS 28 14.841 0.729 0.729 193 H GLU 29 HN GLU 29 8.435 0.172 0.172 194 HA GLU 29 HA GLU 29 9.595 2.370 2.370 195 1HB GLU 29 HB2 GLU 29 7.931 2.067 2.067 196 2HB GLU 29 HB1 GLU 29 8.619 0.487 0.487 197 1HG GLU 29 HG2 GLU 29 6.565 0.119 0.119 198 2HG GLU 29 HG1 GLU 29 5.852 1.634 1.634 199 H LYS 30 HN LYS 30 6.876 2.192 2.192 200 HA LYS 30 HA LYS 30 6.012 4.867 4.867 201 1HB LYS 30 HB2 LYS 30 5.099 2.987 2.987 202 2HB LYS 30 HB1 LYS 30 4.406 4.620 4.620 203 1HG LYS 30 HG2 LYS 30 4.418 2.347 2.347 204 2HG LYS 30 HG1 LYS 30 3.060 2.673 2.673 205 1HD LYS 30 HD2 LYS 30 2.660 4.879 4.879 206 2HD LYS 30 HD1 LYS 30 4.131 4.791 4.791 207 1HE LYS 30 HE2 LYS 30 1.730 2.871 2.871 208 2HE LYS 30 HE1 LYS 30 1.968 4.368 4.368 209 1HZ LYS 30 HZ3 LYS 30 3.865 2.084 2.084 210 2HZ LYS 30 HZ2 LYS 30 2.727 2.362 2.362 211 3HZ LYS 30 HZ1 LYS 30 3.990 3.467 3.467 212 H GLY 31 HN GLY 31 8.261 3.322 3.322 213 1HA GLY 31 HA2 GLY 31 10.113 4.561 4.561 214 2HA GLY 31 HA1 GLY 31 9.126 6.054 6.054 215 H GLY 32 HN GLY 32 8.600 2.734 2.734 216 1HA GLY 32 HA2 GLY 32 9.053 3.881 3.881 217 2HA GLY 32 HA1 GLY 32 8.135 2.382 2.382 218 H THR 33 HN THR 33 10.937 3.230 3.230 219 HA THR 33 HA THR 33 12.741 1.742 1.742 220 HB THR 33 HB THR 33 14.430 2.830 2.830 221 HG1 THR 33 HG1 THR 33 13.601 4.510 4.510 222 1HG2 THR 33 HG21 THR 33 12.565 4.548 4.548 223 2HG2 THR 33 HG23 THR 33 14.205 5.038 5.038 224 3HG2 THR 33 HG22 THR 33 14.012 3.631 3.631 225 H SER 34 HN SER 34 10.578 0.908 0.908 226 HA SER 34 HA SER 34 11.866 -1.522 -1.522 227 1HB SER 34 HB2 SER 34 11.429 0.155 0.155 228 2HB SER 34 HB1 SER 34 11.629 -1.644 -1.644 229 HG SER 34 HG SER 34 13.525 -0.141 -0.141 230 H GLY 35 HN GLY 35 9.979 -2.960 -2.960 231 1HA GLY 35 HA2 GLY 35 7.552 -1.874 -1.874 232 2HA GLY 35 HA1 GLY 35 7.746 -2.361 -2.361 233 H HIS 36 HN HIS 36 6.108 -4.206 -4.206 234 HA HIS 36 HA HIS 36 7.576 -6.483 -6.483 235 1HB HIS 36 HB2 HIS 36 6.912 -7.568 -7.568 236 2HB HIS 36 HB1 HIS 36 8.231 -6.374 -6.374 237 HD1 HIS 36 HD1 HIS 36 7.817 -4.441 -4.441 238 HD2 HIS 36 HD2 HIS 36 4.295 -6.586 -6.586 239 HE1 HIS 36 HE1 HIS 36 6.037 -3.588 -3.588 240 HE2 HIS 36 HE2 HIS 36 3.934 -4.910 -4.910 241 H CYS 37 HN CYS 37 5.614 -8.250 -8.250 242 HA CYS 37 HA CYS 37 3.337 -7.104 -7.104 243 1HB CYS 37 HB2 CYS 37 4.552 -9.134 -9.134 244 2HB CYS 37 HB1 CYS 37 4.206 -9.996 -9.996 245 H GLY 38 HN GLY 38 1.062 -7.607 -7.607 246 1HA GLY 38 HA2 GLY 38 0.918 -8.874 -8.874 247 2HA GLY 38 HA1 GLY 38 0.959 -7.062 -7.062 248 H PHE 39 HN PHE 39 -1.484 -7.338 -7.338 249 HA PHE 39 HA PHE 39 -3.206 -7.465 -7.465 250 1HB PHE 39 HB2 PHE 39 -2.720 -9.874 -9.874 251 2HB PHE 39 HB1 PHE 39 -3.803 -9.184 -9.184 252 HD1 PHE 39 HD2 PHE 39 -6.167 -8.329 -8.329 253 HD2 PHE 39 HD1 PHE 39 -3.584 -11.143 -11.143 254 HE1 PHE 39 HE2 PHE 39 -8.117 -9.312 -9.312 255 HE2 PHE 39 HE1 PHE 39 -5.528 -12.120 -12.120 256 HZ PHE 39 HZ PHE 39 -7.805 -11.225 -11.225 257 H LYS 40 HN LYS 40 -5.050 -6.114 -6.114 258 HA LYS 40 HA LYS 40 -5.024 -5.391 -5.391 259 1HB LYS 40 HB2 LYS 40 -4.106 -3.365 -3.365 260 2HB LYS 40 HB1 LYS 40 -5.414 -3.385 -3.385 261 1HG LYS 40 HG2 LYS 40 -7.116 -2.937 -2.937 262 2HG LYS 40 HG1 LYS 40 -5.933 -3.142 -3.142 263 1HD LYS 40 HD2 LYS 40 -4.798 -1.084 -1.084 264 2HD LYS 40 HD1 LYS 40 -5.631 -0.954 -0.954 265 1HE LYS 40 HE2 LYS 40 -7.821 -0.569 -0.569 266 2HE LYS 40 HE1 LYS 40 -7.066 -0.794 -0.794 267 1HZ LYS 40 HZ3 LYS 40 -6.311 1.340 1.340 268 2HZ LYS 40 HZ2 LYS 40 -7.419 1.513 1.513 269 3HZ LYS 40 HZ1 LYS 40 -5.791 1.160 1.160 270 H VAL 41 HN VAL 41 -6.704 -6.732 -6.732 271 HA VAL 41 HA VAL 41 -8.599 -7.473 -7.473 272 HB VAL 41 HB VAL 41 -9.036 -7.838 -7.838 273 1HG1 VAL 41 HG11 VAL 41 -10.871 -8.477 -8.477 274 2HG1 VAL 41 HG13 VAL 41 -9.706 -9.528 -9.528 275 3HG1 VAL 41 HG12 VAL 41 -10.164 -9.921 -9.921 276 1HG2 VAL 41 HG23 VAL 41 -7.166 -9.494 -9.494 277 2HG2 VAL 41 HG22 VAL 41 -6.669 -8.537 -8.537 278 3HG2 VAL 41 HG21 VAL 41 -7.720 -9.971 -9.971 279 H GLY 42 HN GLY 42 -10.414 -6.344 -6.344 280 1HA GLY 42 HA2 GLY 42 -12.193 -4.832 -4.832 281 2HA GLY 42 HA1 GLY 42 -10.720 -3.779 -3.779 282 H HIS 43 HN HIS 43 -9.088 -4.498 -4.498 283 HA HIS 43 HA HIS 43 -10.745 -3.846 -3.846 284 1HB HIS 43 HB2 HIS 43 -7.812 -3.293 -3.293 285 2HB HIS 43 HB1 HIS 43 -8.439 -3.260 -3.260 286 HD1 HIS 43 HD1 HIS 43 -9.058 -1.031 -1.031 287 HD2 HIS 43 HD2 HIS 43 -9.446 -1.306 -1.306 288 HE1 HIS 43 HE1 HIS 43 -9.677 1.264 1.264 289 HE2 HIS 43 HE2 HIS 43 -9.910 1.064 1.064 290 H GLY 44 HN GLY 44 -7.485 -5.512 -5.512 291 1HA GLY 44 HA2 GLY 44 -8.241 -7.992 -7.992 292 2HA GLY 44 HA1 GLY 44 -8.002 -7.109 -7.109 293 H LEU 45 HN LEU 45 -6.126 -8.414 -8.414 294 HA LEU 45 HA LEU 45 -3.825 -8.548 -8.548 295 1HB LEU 45 HB2 LEU 45 -4.825 -9.456 -9.456 296 2HB LEU 45 HB1 LEU 45 -3.199 -8.732 -8.732 297 HG LEU 45 HG LEU 45 -3.836 -10.906 -10.906 298 1HD1 LEU 45 HD11 LEU 45 -4.454 -11.706 -11.706 299 2HD1 LEU 45 HD13 LEU 45 -2.807 -11.282 -11.282 300 3HD1 LEU 45 HD12 LEU 45 -3.018 -12.576 -12.576 301 1HD2 LEU 45 HD21 LEU 45 -1.654 -9.613 -9.613 302 2HD2 LEU 45 HD23 LEU 45 -1.424 -11.369 -11.369 303 3HD2 LEU 45 HD22 LEU 45 -1.141 -10.172 -10.172 304 H ALA 46 HN ALA 46 -1.991 -6.923 -6.923 305 HA ALA 46 HA ALA 46 -2.576 -4.563 -4.563 306 1HB ALA 46 HB3 ALA 46 -3.539 -4.175 -4.175 307 2HB ALA 46 HB2 ALA 46 -1.927 -4.574 -4.574 308 3HB ALA 46 HB1 ALA 46 -2.140 -3.103 -3.103 309 H CYS 47 HN CYS 47 -0.367 -3.018 -3.018 310 HA CYS 47 HA CYS 47 1.815 -5.008 -5.008 311 1HB CYS 47 HB2 CYS 47 1.725 -4.649 -4.649 312 2HB CYS 47 HB1 CYS 47 1.570 -2.895 -2.895 313 H TRP 48 HN TRP 48 3.688 -3.731 -3.731 314 HA TRP 48 HA TRP 48 2.565 -1.407 -1.407 315 1HB TRP 48 HB2 TRP 48 2.689 -3.235 -3.235 316 2HB TRP 48 HB1 TRP 48 4.310 -3.706 -3.706 317 HD1 TRP 48 HD1 TRP 48 6.421 -2.143 -2.143 318 HE1 TRP 48 HE1 TRP 48 6.732 -0.233 -0.233 319 HE3 TRP 48 HE3 TRP 48 1.574 -1.724 -1.724 320 HZ2 TRP 48 HZ2 TRP 48 5.071 1.188 1.188 321 HZ3 TRP 48 HZ3 TRP 48 0.978 -0.104 -0.104 322 HH2 TRP 48 HH2 TRP 48 2.703 1.353 1.353 323 H CYS 49 HN CYS 49 4.272 0.305 0.305 324 HA CYS 49 HA CYS 49 6.733 -0.158 -0.158 325 1HB CYS 49 HB2 CYS 49 4.696 1.985 1.985 326 2HB CYS 49 HB1 CYS 49 6.450 2.120 2.120 327 H ASN 50 HN ASN 50 8.286 1.402 1.402 328 HA ASN 50 HA ASN 50 7.302 3.225 3.225 329 1HB ASN 50 HB2 ASN 50 9.965 1.683 1.683 330 2HB ASN 50 HB1 ASN 50 9.853 3.227 3.227 331 1HD2 ASN 50 HD22 ASN 50 8.519 1.765 1.765 332 2HD2 ASN 50 HD21 ASN 50 9.051 3.209 3.209 333 H ALA 51 HN ALA 51 8.016 5.310 5.310 334 HA ALA 51 HA ALA 51 8.882 7.093 7.093 335 1HB ALA 51 HB2 ALA 51 11.102 6.102 6.102 336 2HB ALA 51 HB1 ALA 51 11.148 5.459 5.459 337 3HB ALA 51 HB3 ALA 51 11.155 7.239 7.239 338 H LEU 52 HN LEU 52 6.781 6.556 6.556 339 HA LEU 52 HA LEU 52 7.409 6.640 6.640 340 1HB LEU 52 HB2 LEU 52 4.750 6.481 6.481 341 2HB LEU 52 HB1 LEU 52 4.809 6.944 6.944 342 HG LEU 52 HG LEU 52 5.966 4.316 4.316 343 1HD1 LEU 52 HD12 LEU 52 3.128 4.912 4.912 344 2HD1 LEU 52 HD11 LEU 52 3.816 3.270 3.270 345 3HD1 LEU 52 HD13 LEU 52 3.570 4.356 4.356 346 1HD2 LEU 52 HD21 LEU 52 6.761 5.092 5.092 347 2HD2 LEU 52 HD23 LEU 52 5.843 3.555 3.555 348 3HD2 LEU 52 HD22 LEU 52 5.075 5.089 5.089 349 HA PRO 53 HA PRO 53 7.066 11.051 11.051 350 1HB PRO 53 HB2 PRO 53 6.819 11.999 11.999 351 2HB PRO 53 HB1 PRO 53 8.364 11.334 11.334 352 1HG PRO 53 HG1 PRO 53 6.273 9.893 9.893 353 2HG PRO 53 HG2 PRO 53 8.071 9.900 9.900 354 1HD PRO 53 HD1 PRO 53 6.654 7.868 7.868 355 2HD PRO 53 HD2 PRO 53 8.342 8.316 8.316 356 H ASP 54 HN ASP 54 5.458 12.900 12.900 357 HA ASP 54 HA ASP 54 3.009 11.786 11.786 358 1HB ASP 54 HB2 ASP 54 3.825 14.667 14.667 359 2HB ASP 54 HB1 ASP 54 2.381 14.174 14.174 360 H ASN 55 HN ASN 55 3.920 11.744 11.744 361 HA ASN 55 HA ASN 55 1.417 12.826 12.826 362 1HB ASN 55 HB2 ASN 55 2.480 12.587 12.587 363 2HB ASN 55 HB1 ASN 55 3.419 13.674 13.674 364 1HD2 ASN 55 HD22 ASN 55 5.105 10.127 10.127 365 2HD2 ASN 55 HD21 ASN 55 3.389 10.387 10.387 366 H VAL 56 HN VAL 56 2.417 10.089 10.089 367 HA VAL 56 HA VAL 56 1.199 8.291 8.291 368 HB VAL 56 HB VAL 56 2.735 7.470 7.470 369 1HG1 VAL 56 HG11 VAL 56 2.046 6.079 6.079 370 2HG1 VAL 56 HG13 VAL 56 3.069 5.371 5.371 371 3HG1 VAL 56 HG12 VAL 56 1.346 5.694 5.694 372 1HG2 VAL 56 HG22 VAL 56 3.875 8.138 8.138 373 2HG2 VAL 56 HG21 VAL 56 4.279 8.933 8.933 374 3HG2 VAL 56 HG23 VAL 56 4.757 7.243 7.243 375 H GLY 57 HN GLY 57 -0.491 6.754 6.754 376 1HA GLY 57 HA2 GLY 57 -1.773 8.169 8.169 377 2HA GLY 57 HA1 GLY 57 -2.654 7.589 7.589 378 H ILE 58 HN ILE 58 -3.284 6.400 6.400 379 HA ILE 58 HA ILE 58 -2.143 3.830 3.830 380 HB ILE 58 HB ILE 58 -1.373 4.006 4.006 381 1HG1 ILE 58 HG12 ILE 58 -1.456 7.058 7.058 382 2HG1 ILE 58 HG11 ILE 58 -2.643 6.129 6.129 383 1HG2 ILE 58 HG22 ILE 58 0.236 4.130 4.130 384 2HG2 ILE 58 HG21 ILE 58 0.275 5.900 5.900 385 3HG2 ILE 58 HG23 ILE 58 0.881 4.811 4.811 386 1HD1 ILE 58 HD13 ILE 58 -0.826 5.271 5.271 387 2HD1 ILE 58 HD12 ILE 58 0.393 6.220 6.220 388 3HD1 ILE 58 HD11 ILE 58 -0.899 7.077 7.077 389 H ILE 59 HN ILE 59 -3.105 2.941 2.941 390 HA ILE 59 HA ILE 59 -5.729 2.855 2.855 391 HB ILE 59 HB ILE 59 -5.107 1.852 1.852 392 1HG1 ILE 59 HG12 ILE 59 -3.065 1.241 1.241 393 2HG1 ILE 59 HG11 ILE 59 -4.115 -0.174 -0.174 394 1HG2 ILE 59 HG23 ILE 59 -6.723 0.874 0.874 395 2HG2 ILE 59 HG22 ILE 59 -6.522 -0.061 -0.061 396 3HG2 ILE 59 HG21 ILE 59 -7.354 1.531 1.531 397 1HD1 ILE 59 HD12 ILE 59 -4.833 -0.031 -0.031 398 2HD1 ILE 59 HD11 ILE 59 -3.434 1.091 1.091 399 3HD1 ILE 59 HD13 ILE 59 -3.149 -0.581 -0.581 400 H VAL 60 HN VAL 60 -7.557 3.814 3.814 401 HA VAL 60 HA VAL 60 -7.655 5.372 5.372 402 HB VAL 60 HB VAL 60 -8.585 5.954 5.954 403 1HG1 VAL 60 HG11 VAL 60 -9.676 7.276 7.276 404 2HG1 VAL 60 HG13 VAL 60 -9.877 7.916 7.916 405 3HG1 VAL 60 HG12 VAL 60 -10.599 6.336 6.336 406 1HG2 VAL 60 HG22 VAL 60 -6.961 7.574 7.574 407 2HG2 VAL 60 HG21 VAL 60 -6.325 6.744 6.744 408 3HG2 VAL 60 HG23 VAL 60 -7.434 8.151 8.151 409 H GLU 61 HN GLU 61 -10.210 5.090 5.090 410 HA GLU 61 HA GLU 61 -11.646 3.267 3.267 411 1HB GLU 61 HB2 GLU 61 -10.169 1.604 1.604 412 2HB GLU 61 HB1 GLU 61 -10.629 2.252 2.252 413 1HG GLU 61 HG2 GLU 61 -12.982 1.468 1.468 414 2HG GLU 61 HG1 GLU 61 -12.572 1.022 1.022 415 H GLY 62 HN GLY 62 -13.812 3.280 3.280 416 1HA GLY 62 HA2 GLY 62 -15.166 4.778 4.778 417 2HA GLY 62 HA1 GLY 62 -14.016 6.099 6.099 418 H GLU 63 HN GLU 63 -13.419 4.736 4.736 419 HA GLU 63 HA GLU 63 -15.827 4.574 4.574 420 1HB GLU 63 HB2 GLU 63 -14.384 6.747 6.747 421 2HB GLU 63 HB1 GLU 63 -13.135 5.669 5.669 422 1HG GLU 63 HG2 GLU 63 -14.716 4.938 4.938 423 2HG GLU 63 HG1 GLU 63 -16.056 5.871 5.871 424 H LYS 64 HN LYS 64 -13.549 3.483 3.483 425 HA LYS 64 HA LYS 64 -12.167 1.595 1.595 426 1HB LYS 64 HB2 LYS 64 -14.596 0.631 0.631 427 2HB LYS 64 HB1 LYS 64 -14.577 0.384 0.384 428 1HG LYS 64 HG2 LYS 64 -12.857 -1.333 -1.333 429 2HG LYS 64 HG1 LYS 64 -12.352 -0.748 -0.748 430 1HD LYS 64 HD2 LYS 64 -15.093 -2.036 -2.036 431 2HD LYS 64 HD1 LYS 64 -13.621 -2.944 -2.944 432 1HE LYS 64 HE2 LYS 64 -13.444 -1.507 -1.507 433 2HE LYS 64 HE1 LYS 64 -15.046 -0.774 -0.774 434 1HZ LYS 64 HZ3 LYS 64 -14.481 -3.654 -3.654 435 2HZ LYS 64 HZ2 LYS 64 -15.245 -2.580 -2.580 436 3HZ LYS 64 HZ1 LYS 64 -15.994 -2.988 -2.988 437 H CYS 65 HN CYS 65 -12.187 -0.081 -0.081 438 HA CYS 65 HA CYS 65 -10.591 1.411 1.411 439 1HB CYS 65 HB2 CYS 65 -10.476 -1.092 -1.092 440 2HB CYS 65 HB1 CYS 65 -12.063 -1.252 -1.252 441 H HIS 66 HN HIS 66 -11.051 2.739 2.739 442 HA HIS 66 HA HIS 66 -13.609 2.318 2.318 443 1HB HIS 66 HB2 HIS 66 -14.507 4.502 4.502 444 2HB HIS 66 HB1 HIS 66 -14.063 4.084 4.084 445 HD1 HIS 66 HD1 HIS 66 -11.485 5.151 5.151 446 HD2 HIS 66 HD2 HIS 66 -13.676 6.945 6.945 447 HE1 HIS 66 HE1 HIS 66 -10.527 7.476 7.476 448 HE2 HIS 66 HE2 HIS 66 -11.879 8.519 8.519 449 H SER 67 HN SER 67 -13.468 4.024 4.024 450 HA SER 67 HA SER 67 -11.087 5.137 5.137 451 1HB SER 67 HB2 SER 67 -11.707 2.415 2.415 452 2HB SER 67 HB1 SER 67 -10.564 3.653 3.653 453 HG SER 67 HG SER 67 -10.203 2.790 2.790 454 1HN NH2 68 H1 NH2 68 -11.760 5.784 5.784 455 2HN NH2 68 H2 NH2 68 -13.475 5.958 5.958 Start of MODEL 9 1 1H VAL 1 HT3 VAL 1 7.090 11.587 11.587 2 2H VAL 1 HT2 VAL 1 8.599 11.536 11.536 3 3H VAL 1 HT1 VAL 1 7.377 12.562 12.562 4 HA VAL 1 HA VAL 1 6.671 11.028 11.028 5 HB VAL 1 HB VAL 1 7.688 8.660 8.660 6 1HG1 VAL 1 HG13 VAL 1 8.387 10.577 10.577 7 2HG1 VAL 1 HG12 VAL 1 9.572 11.074 11.074 8 3HG1 VAL 1 HG11 VAL 1 9.742 9.477 9.477 9 1HG2 VAL 1 HG23 VAL 1 9.365 9.784 9.784 10 2HG2 VAL 1 HG22 VAL 1 8.139 8.467 8.467 11 3HG2 VAL 1 HG21 VAL 1 9.632 8.237 8.237 12 H ARG 2 HN ARG 2 5.642 8.715 8.715 13 HA ARG 2 HA ARG 2 3.886 8.399 8.399 14 1HB ARG 2 HB2 ARG 2 3.531 7.244 7.244 15 2HB ARG 2 HB1 ARG 2 2.274 7.394 7.394 16 1HG ARG 2 HG2 ARG 2 2.121 9.825 9.825 17 2HG ARG 2 HG1 ARG 2 3.663 9.849 9.849 18 1HD ARG 2 HD2 ARG 2 2.212 10.089 10.089 19 2HD ARG 2 HD1 ARG 2 2.666 8.356 8.356 20 HE ARG 2 HE ARG 2 0.415 7.754 7.754 21 1HH1 ARG 2 HH11 ARG 2 0.793 11.269 11.269 22 2HH1 ARG 2 HH12 ARG 2 -0.864 11.505 11.505 23 1HH2 ARG 2 HH22 ARG 2 -1.777 8.091 8.091 24 2HH2 ARG 2 HH21 ARG 2 -2.355 9.680 9.680 25 H ASP 3 HN ASP 3 3.694 6.151 6.151 26 HA ASP 3 HA ASP 3 5.207 4.144 4.144 27 1HB ASP 3 HB2 ASP 3 5.090 4.245 4.245 28 2HB ASP 3 HB1 ASP 3 5.869 2.996 2.996 29 H GLY 4 HN GLY 4 3.555 2.599 2.599 30 1HA GLY 4 HA2 GLY 4 1.211 2.491 2.491 31 2HA GLY 4 HA1 GLY 4 1.044 3.488 3.488 32 H TYR 5 HN TYR 5 -0.465 1.526 1.526 33 HA TYR 5 HA TYR 5 1.085 -0.608 -0.608 34 1HB TYR 5 HB2 TYR 5 -1.901 -0.339 -0.339 35 2HB TYR 5 HB1 TYR 5 -1.340 -1.498 -1.498 36 HD1 TYR 5 HD1 TYR 5 0.368 -3.266 -3.266 37 HD2 TYR 5 HD2 TYR 5 -1.726 -0.864 -0.864 38 HE1 TYR 5 HE1 TYR 5 1.035 -4.821 -4.821 39 HE2 TYR 5 HE2 TYR 5 -1.122 -2.449 -2.449 40 HH TYR 5 HH TYR 5 0.275 -4.203 -4.203 41 H ILE 6 HN ILE 6 0.935 -0.554 -0.554 42 HA ILE 6 HA ILE 6 -0.041 2.042 2.042 43 HB ILE 6 HB ILE 6 2.298 1.497 1.497 44 1HG1 ILE 6 HG12 ILE 6 0.547 1.603 1.603 45 2HG1 ILE 6 HG11 ILE 6 0.957 3.002 3.002 46 1HG2 ILE 6 HG21 ILE 6 1.076 -0.874 -0.874 47 2HG2 ILE 6 HG23 ILE 6 2.769 -0.306 -0.306 48 3HG2 ILE 6 HG22 ILE 6 2.204 -0.932 -0.932 49 1HD1 ILE 6 HD11 ILE 6 3.435 2.530 2.530 50 2HD1 ILE 6 HD13 ILE 6 2.858 1.363 1.363 51 3HD1 ILE 6 HD12 ILE 6 2.401 3.096 3.096 52 H ALA 7 HN ALA 7 -1.328 2.138 2.138 53 HA ALA 7 HA ALA 7 -2.796 -0.072 -0.072 54 1HB ALA 7 HB2 ALA 7 -4.054 2.532 2.532 55 2HB ALA 7 HB1 ALA 7 -4.927 1.447 1.447 56 3HB ALA 7 HB3 ALA 7 -4.495 0.851 0.851 57 H GLN 8 HN GLN 8 -4.061 1.080 1.080 58 HA GLN 8 HA GLN 8 -2.346 2.995 2.995 59 1HB GLN 8 HB2 GLN 8 -5.060 1.686 1.686 60 2HB GLN 8 HB1 GLN 8 -4.139 2.741 2.741 61 1HG GLN 8 HG2 GLN 8 -2.341 1.138 1.138 62 2HG GLN 8 HG1 GLN 8 -2.921 0.122 0.122 63 1HE2 GLN 8 HE22 GLN 8 -5.539 -1.483 -1.483 64 2HE2 GLN 8 HE21 GLN 8 -5.012 -1.009 -1.009 65 HA PRO 9 HA PRO 9 -3.751 5.856 5.856 66 1HB PRO 9 HB2 PRO 9 -3.953 8.277 8.277 67 2HB PRO 9 HB1 PRO 9 -2.433 7.323 7.323 68 1HG PRO 9 HG1 PRO 9 -4.452 7.202 7.202 69 2HG PRO 9 HG2 PRO 9 -2.653 7.434 7.434 70 1HD PRO 9 HD1 PRO 9 -3.760 4.948 4.948 71 2HD PRO 9 HD2 PRO 9 -2.252 5.129 5.129 72 H GLU 10 HN GLU 10 -6.326 5.025 5.025 73 HA GLU 10 HA GLU 10 -8.131 7.068 7.068 74 1HB GLU 10 HB2 GLU 10 -8.895 4.760 4.760 75 2HB GLU 10 HB1 GLU 10 -9.764 6.287 6.287 76 1HG GLU 10 HG2 GLU 10 -7.022 6.041 6.041 77 2HG GLU 10 HG1 GLU 10 -8.631 6.154 6.154 78 H ASN 11 HN ASN 11 -6.734 4.603 4.603 79 HA ASN 11 HA ASN 11 -7.067 3.412 3.412 80 1HB ASN 11 HB2 ASN 11 -8.878 5.095 5.095 81 2HB ASN 11 HB1 ASN 11 -10.090 3.941 3.941 82 1HD2 ASN 11 HD22 ASN 11 -9.941 2.820 2.820 83 2HD2 ASN 11 HD21 ASN 11 -10.917 3.523 3.523 84 H CYS 12 HN CYS 12 -6.723 2.244 2.244 85 HA CYS 12 HA CYS 12 -8.691 0.005 0.005 86 1HB CYS 12 HB2 CYS 12 -7.373 1.598 1.598 87 2HB CYS 12 HB1 CYS 12 -7.571 -0.171 -0.171 88 H VAL 13 HN VAL 13 -7.382 -1.652 -1.652 89 HA VAL 13 HA VAL 13 -4.825 -0.884 -0.884 90 HB VAL 13 HB VAL 13 -4.527 -2.896 -2.896 91 1HG1 VAL 13 HG11 VAL 13 -5.940 -0.860 -0.860 92 2HG1 VAL 13 HG13 VAL 13 -7.404 -1.778 -1.778 93 3HG1 VAL 13 HG12 VAL 13 -6.347 -2.400 -2.400 94 1HG2 VAL 13 HG21 VAL 13 -7.152 -3.791 -3.791 95 2HG2 VAL 13 HG23 VAL 13 -5.518 -4.557 -4.557 96 3HG2 VAL 13 HG22 VAL 13 -6.387 -4.603 -4.603 97 H TYR 14 HN TYR 14 -2.792 -2.294 -2.294 98 HA TYR 14 HA TYR 14 -2.524 -2.907 -2.907 99 1HB TYR 14 HB2 TYR 14 -0.785 -1.377 -1.377 100 2HB TYR 14 HB1 TYR 14 0.084 -2.840 -2.840 101 HD1 TYR 14 HD1 TYR 14 -0.910 -3.182 -3.182 102 HD2 TYR 14 HD2 TYR 14 0.115 0.425 0.425 103 HE1 TYR 14 HE1 TYR 14 -0.455 -2.082 -2.082 104 HE2 TYR 14 HE2 TYR 14 0.621 1.523 1.523 105 HH TYR 14 HH TYR 14 0.112 -0.125 -0.125 106 H HIS 15 HN HIS 15 -2.406 -5.199 -5.199 107 HA HIS 15 HA HIS 15 -3.278 -6.371 -6.371 108 1HB HIS 15 HB2 HIS 15 -3.072 -7.525 -7.525 109 2HB HIS 15 HB1 HIS 15 -3.707 -8.428 -8.428 110 HD1 HIS 15 HD1 HIS 15 -4.696 -4.808 -4.808 111 HD2 HIS 15 HD2 HIS 15 -6.312 -8.682 -8.682 112 HE1 HIS 15 HE1 HIS 15 -7.151 -4.576 -4.576 113 HE2 HIS 15 HE2 HIS 15 -8.082 -6.930 -6.930 114 H CYS 16 HN CYS 16 -2.063 -7.605 -7.605 115 HA CYS 16 HA CYS 16 0.621 -8.295 -8.295 116 1HB CYS 16 HB2 CYS 16 0.569 -7.186 -7.186 117 2HB CYS 16 HB1 CYS 16 -0.611 -8.381 -8.381 118 H PHE 17 HN PHE 17 1.264 -10.503 -10.503 119 HA PHE 17 HA PHE 17 -0.723 -12.492 -12.492 120 1HB PHE 17 HB2 PHE 17 0.671 -13.730 -13.730 121 2HB PHE 17 HB1 PHE 17 -0.818 -12.792 -12.792 122 HD1 PHE 17 HD2 PHE 17 -0.762 -10.613 -10.613 123 HD2 PHE 17 HD1 PHE 17 2.878 -12.758 -12.758 124 HE1 PHE 17 HE2 PHE 17 0.402 -9.258 -9.258 125 HE2 PHE 17 HE1 PHE 17 4.053 -11.376 -11.376 126 HZ PHE 17 HZ PHE 17 2.816 -9.632 -9.632 127 HA PRO 18 HA PRO 18 3.124 -13.116 -13.116 128 1HB PRO 18 HB2 PRO 18 1.968 -15.991 -15.991 129 2HB PRO 18 HB1 PRO 18 2.817 -15.120 -15.120 130 1HG PRO 18 HG1 PRO 18 0.087 -15.216 -15.216 131 2HG PRO 18 HG2 PRO 18 0.883 -13.612 -13.612 132 1HD PRO 18 HD1 PRO 18 -0.315 -14.663 -14.663 133 2HD PRO 18 HD2 PRO 18 -0.407 -13.002 -13.002 134 H GLY 19 HN GLY 19 3.982 -12.881 -12.881 135 1HA GLY 19 HA2 GLY 19 6.145 -14.610 -14.610 136 2HA GLY 19 HA1 GLY 19 4.853 -14.980 -14.980 137 H SER 20 HN SER 20 5.966 -12.100 -12.100 138 HA SER 20 HA SER 20 4.514 -10.588 -10.588 139 1HB SER 20 HB2 SER 20 6.238 -9.696 -9.696 140 2HB SER 20 HB1 SER 20 4.705 -8.947 -8.947 141 HG SER 20 HG SER 20 3.666 -10.946 -10.946 142 H SER 21 HN SER 21 6.757 -11.391 -11.391 143 HA SER 21 HA SER 21 8.808 -9.452 -9.452 144 1HB SER 21 HB2 SER 21 9.412 -10.393 -10.393 145 2HB SER 21 HB1 SER 21 9.583 -11.456 -11.456 146 HG SER 21 HG SER 21 8.480 -12.504 -12.504 147 H GLY 22 HN GLY 22 5.978 -9.872 -9.872 148 1HA GLY 22 HA2 GLY 22 6.412 -7.525 -7.525 149 2HA GLY 22 HA1 GLY 22 4.859 -8.427 -8.427 150 H CYS 23 HN CYS 23 4.530 -8.244 -8.244 151 HA CYS 23 HA CYS 23 3.342 -5.748 -5.748 152 1HB CYS 23 HB2 CYS 23 2.384 -7.581 -7.581 153 2HB CYS 23 HB1 CYS 23 3.958 -8.182 -8.182 154 H ASP 24 HN ASP 24 6.515 -7.016 -7.016 155 HA ASP 24 HA ASP 24 7.095 -4.650 -4.650 156 1HB ASP 24 HB2 ASP 24 8.243 -6.927 -6.927 157 2HB ASP 24 HB1 ASP 24 9.130 -6.606 -6.606 158 H THR 25 HN THR 25 7.606 -5.635 -5.635 159 HA THR 25 HA THR 25 9.370 -3.495 -3.495 160 HB THR 25 HB THR 25 7.551 -5.064 -5.064 161 HG1 THR 25 HG1 THR 25 8.891 -6.497 -6.497 162 1HG2 THR 25 HG23 THR 25 10.194 -3.516 -3.516 163 2HG2 THR 25 HG22 THR 25 9.293 -4.488 -4.488 164 3HG2 THR 25 HG21 THR 25 8.569 -2.990 -2.990 165 H LEU 26 HN LEU 26 5.794 -3.876 -3.876 166 HA LEU 26 HA LEU 26 5.263 -1.460 -1.460 167 1HB LEU 26 HB2 LEU 26 3.591 -3.035 -3.035 168 2HB LEU 26 HB1 LEU 26 2.981 -1.597 -1.597 169 HG LEU 26 HG LEU 26 4.179 -3.932 -3.932 170 1HD1 LEU 26 HD11 LEU 26 1.279 -3.788 -3.788 171 2HD1 LEU 26 HD13 LEU 26 1.886 -4.891 -4.891 172 3HD1 LEU 26 HD12 LEU 26 2.526 -5.017 -5.017 173 1HD2 LEU 26 HD21 LEU 26 3.863 -1.798 -1.798 174 2HD2 LEU 26 HD23 LEU 26 2.732 -3.042 -3.042 175 3HD2 LEU 26 HD22 LEU 26 2.138 -1.738 -1.738 176 H CYS 27 HN CYS 27 5.725 -2.309 -2.309 177 HA CYS 27 HA CYS 27 5.311 0.213 0.213 178 1HB CYS 27 HB2 CYS 27 5.764 -1.911 -1.911 179 2HB CYS 27 HB1 CYS 27 7.492 -1.776 -1.776 180 H LYS 28 HN LYS 28 8.354 -1.086 -1.086 181 HA LYS 28 HA LYS 28 9.875 1.200 1.200 182 1HB LYS 28 HB2 LYS 28 10.221 -0.836 -0.836 183 2HB LYS 28 HB1 LYS 28 11.451 0.404 0.404 184 1HG LYS 28 HG2 LYS 28 10.406 -1.773 -1.773 185 2HG LYS 28 HG1 LYS 28 11.880 -1.943 -1.943 186 1HD LYS 28 HD2 LYS 28 13.147 -0.623 -0.623 187 2HD LYS 28 HD1 LYS 28 11.853 0.562 0.562 188 1HE LYS 28 HE2 LYS 28 11.912 -2.248 -2.248 189 2HE LYS 28 HE1 LYS 28 12.612 -0.761 -0.761 190 1HZ LYS 28 HZ3 LYS 28 10.461 0.272 0.272 191 2HZ LYS 28 HZ2 LYS 28 9.782 -1.111 -1.111 192 3HZ LYS 28 HZ1 LYS 28 10.383 -1.178 -1.178 193 H GLU 29 HN GLU 29 8.101 0.305 0.305 194 HA GLU 29 HA GLU 29 9.000 2.633 2.633 195 1HB GLU 29 HB2 GLU 29 7.655 2.072 2.072 196 2HB GLU 29 HB1 GLU 29 8.310 0.550 0.550 197 1HG GLU 29 HG2 GLU 29 5.986 0.364 0.364 198 2HG GLU 29 HG1 GLU 29 5.436 1.664 1.664 199 H LYS 30 HN LYS 30 6.609 2.408 2.408 200 HA LYS 30 HA LYS 30 5.380 4.930 4.930 201 1HB LYS 30 HB2 LYS 30 4.593 3.044 3.044 202 2HB LYS 30 HB1 LYS 30 3.740 4.564 4.564 203 1HG LYS 30 HG2 LYS 30 4.037 2.081 2.081 204 2HG LYS 30 HG1 LYS 30 2.569 2.541 2.541 205 1HD LYS 30 HD2 LYS 30 3.810 4.161 4.161 206 2HD LYS 30 HD1 LYS 30 2.544 2.908 2.908 207 1HE LYS 30 HE2 LYS 30 1.426 5.029 5.029 208 2HE LYS 30 HE1 LYS 30 1.005 4.276 4.276 209 1HZ LYS 30 HZ3 LYS 30 3.159 6.280 6.280 210 2HZ LYS 30 HZ2 LYS 30 1.571 6.665 6.665 211 3HZ LYS 30 HZ1 LYS 30 2.538 5.706 5.706 212 H GLY 31 HN GLY 31 8.106 4.028 4.028 213 1HA GLY 31 HA2 GLY 31 9.521 5.502 5.502 214 2HA GLY 31 HA1 GLY 31 8.189 6.665 6.665 215 H GLY 32 HN GLY 32 8.013 3.253 3.253 216 1HA GLY 32 HA2 GLY 32 8.346 4.121 4.121 217 2HA GLY 32 HA1 GLY 32 7.796 2.525 2.525 218 H THR 33 HN THR 33 10.062 3.341 3.341 219 HA THR 33 HA THR 33 12.406 2.909 2.909 220 HB THR 33 HB THR 33 12.273 3.795 3.795 221 HG1 THR 33 HG1 THR 33 11.103 5.254 5.254 222 1HG2 THR 33 HG21 THR 33 14.412 4.050 4.050 223 2HG2 THR 33 HG23 THR 33 14.533 4.787 4.787 224 3HG2 THR 33 HG22 THR 33 14.528 2.998 2.998 225 H SER 34 HN SER 34 10.386 1.355 1.355 226 HA SER 34 HA SER 34 11.866 -1.019 -1.019 227 1HB SER 34 HB2 SER 34 11.327 -0.252 -0.252 228 2HB SER 34 HB1 SER 34 12.258 -1.673 -1.673 229 HG SER 34 HG SER 34 13.541 0.227 0.227 230 H GLY 35 HN GLY 35 10.161 -2.800 -2.800 231 1HA GLY 35 HA2 GLY 35 7.613 -1.796 -1.796 232 2HA GLY 35 HA1 GLY 35 7.938 -2.490 -2.490 233 H HIS 36 HN HIS 36 6.301 -4.205 -4.205 234 HA HIS 36 HA HIS 36 7.611 -6.482 -6.482 235 1HB HIS 36 HB2 HIS 36 7.183 -7.342 -7.342 236 2HB HIS 36 HB1 HIS 36 8.592 -6.276 -6.276 237 HD1 HIS 36 HD1 HIS 36 8.511 -4.020 -4.020 238 HD2 HIS 36 HD2 HIS 36 5.070 -6.347 -6.347 239 HE1 HIS 36 HE1 HIS 36 7.232 -3.004 -3.004 240 HE2 HIS 36 HE2 HIS 36 5.207 -4.468 -4.468 241 H CYS 37 HN CYS 37 5.215 -7.439 -7.439 242 HA CYS 37 HA CYS 37 3.002 -6.425 -6.425 243 1HB CYS 37 HB2 CYS 37 3.862 -8.229 -8.229 244 2HB CYS 37 HB1 CYS 37 4.065 -9.333 -9.333 245 H GLY 38 HN GLY 38 1.095 -7.219 -7.219 246 1HA GLY 38 HA2 GLY 38 1.319 -8.810 -8.810 247 2HA GLY 38 HA1 GLY 38 1.636 -7.060 -7.060 248 H PHE 39 HN PHE 39 -0.980 -7.734 -7.734 249 HA PHE 39 HA PHE 39 -2.490 -6.243 -6.243 250 1HB PHE 39 HB2 PHE 39 -2.800 -8.571 -8.571 251 2HB PHE 39 HB1 PHE 39 -3.180 -9.211 -9.211 252 HD1 PHE 39 HD2 PHE 39 -4.377 -6.434 -6.434 253 HD2 PHE 39 HD1 PHE 39 -5.418 -9.474 -9.474 254 HE1 PHE 39 HE2 PHE 39 -6.782 -6.123 -6.123 255 HE2 PHE 39 HE1 PHE 39 -7.811 -9.091 -9.091 256 HZ PHE 39 HZ PHE 39 -8.489 -7.452 -7.452 257 H LYS 40 HN LYS 40 -3.906 -5.154 -5.154 258 HA LYS 40 HA LYS 40 -5.176 -6.041 -6.041 259 1HB LYS 40 HB2 LYS 40 -2.989 -3.865 -3.865 260 2HB LYS 40 HB1 LYS 40 -4.413 -4.069 -4.069 261 1HG LYS 40 HG2 LYS 40 -2.181 -6.145 -6.145 262 2HG LYS 40 HG1 LYS 40 -2.268 -4.955 -4.955 263 1HD LYS 40 HD2 LYS 40 -4.396 -7.138 -7.138 264 2HD LYS 40 HD1 LYS 40 -3.004 -7.250 -7.250 265 1HE LYS 40 HE2 LYS 40 -3.878 -5.118 -5.118 266 2HE LYS 40 HE1 LYS 40 -5.392 -5.301 -5.301 267 1HZ LYS 40 HZ2 LYS 40 -5.669 -7.496 -7.496 268 2HZ LYS 40 HZ1 LYS 40 -4.245 -7.308 -7.308 269 3HZ LYS 40 HZ3 LYS 40 -5.573 -6.301 -6.301 270 H VAL 41 HN VAL 41 -6.306 -5.444 -5.444 271 HA VAL 41 HA VAL 41 -6.688 -2.606 -2.606 272 HB VAL 41 HB VAL 41 -6.035 -4.373 -4.373 273 1HG1 VAL 41 HG11 VAL 41 -6.223 -1.349 -1.349 274 2HG1 VAL 41 HG13 VAL 41 -5.770 -2.170 -2.170 275 3HG1 VAL 41 HG12 VAL 41 -7.430 -2.377 -2.377 276 1HG2 VAL 41 HG22 VAL 41 -4.144 -2.566 -2.566 277 2HG2 VAL 41 HG21 VAL 41 -3.902 -4.298 -4.298 278 3HG2 VAL 41 HG23 VAL 41 -3.836 -3.015 -3.015 279 H GLY 42 HN GLY 42 -8.827 -2.460 -2.460 280 1HA GLY 42 HA2 GLY 42 -10.328 -4.993 -4.993 281 2HA GLY 42 HA1 GLY 42 -11.021 -3.330 -3.330 282 H HIS 43 HN HIS 43 -9.603 -5.607 -5.607 283 HA HIS 43 HA HIS 43 -10.704 -4.535 -4.535 284 1HB HIS 43 HB2 HIS 43 -7.745 -3.745 -3.745 285 2HB HIS 43 HB1 HIS 43 -8.381 -3.951 -3.951 286 HD1 HIS 43 HD1 HIS 43 -10.226 -2.292 -2.292 287 HD2 HIS 43 HD2 HIS 43 -7.994 -1.090 -1.090 288 HE1 HIS 43 HE1 HIS 43 -10.171 0.244 0.244 289 HE2 HIS 43 HE2 HIS 43 -8.890 0.909 0.909 290 H GLY 44 HN GLY 44 -8.284 -5.729 -5.729 291 1HA GLY 44 HA2 GLY 44 -8.902 -8.456 -8.456 292 2HA GLY 44 HA1 GLY 44 -7.914 -7.817 -7.817 293 H LEU 45 HN LEU 45 -5.678 -6.840 -6.840 294 HA LEU 45 HA LEU 45 -4.552 -7.508 -7.508 295 1HB LEU 45 HB2 LEU 45 -4.623 -9.698 -9.698 296 2HB LEU 45 HB1 LEU 45 -3.015 -9.001 -9.001 297 HG LEU 45 HG LEU 45 -3.825 -9.315 -9.315 298 1HD1 LEU 45 HD12 LEU 45 -4.899 -11.305 -11.305 299 2HD1 LEU 45 HD11 LEU 45 -3.371 -11.814 -11.814 300 3HD1 LEU 45 HD13 LEU 45 -3.463 -11.763 -11.763 301 1HD2 LEU 45 HD21 LEU 45 -1.466 -8.619 -8.619 302 2HD2 LEU 45 HD23 LEU 45 -1.526 -10.147 -10.147 303 3HD2 LEU 45 HD22 LEU 45 -1.255 -10.213 -10.213 304 H ALA 46 HN ALA 46 -2.212 -6.311 -6.311 305 HA ALA 46 HA ALA 46 -2.545 -4.493 -4.493 306 1HB ALA 46 HB3 ALA 46 -2.314 -3.632 -3.632 307 2HB ALA 46 HB2 ALA 46 -2.277 -2.535 -2.535 308 3HB ALA 46 HB1 ALA 46 -3.787 -3.405 -3.405 309 H CYS 47 HN CYS 47 -0.298 -3.099 -3.099 310 HA CYS 47 HA CYS 47 1.715 -5.161 -5.161 311 1HB CYS 47 HB2 CYS 47 1.936 -2.879 -2.879 312 2HB CYS 47 HB1 CYS 47 3.311 -3.889 -3.889 313 H TRP 48 HN TRP 48 3.653 -4.184 -4.184 314 HA TRP 48 HA TRP 48 2.671 -1.759 -1.759 315 1HB TRP 48 HB2 TRP 48 3.264 -3.484 -3.484 316 2HB TRP 48 HB1 TRP 48 4.847 -3.725 -3.725 317 HD1 TRP 48 HD1 TRP 48 6.817 -1.945 -1.945 318 HE1 TRP 48 HE1 TRP 48 7.118 -0.269 -0.269 319 HE3 TRP 48 HE3 TRP 48 2.000 -1.831 -1.831 320 HZ2 TRP 48 HZ2 TRP 48 5.483 0.927 0.927 321 HZ3 TRP 48 HZ3 TRP 48 1.422 -0.447 -0.447 322 HH2 TRP 48 HH2 TRP 48 3.150 0.894 0.894 323 H CYS 49 HN CYS 49 4.067 0.145 0.145 324 HA CYS 49 HA CYS 49 6.515 -0.133 -0.133 325 1HB CYS 49 HB2 CYS 49 4.504 2.147 2.147 326 2HB CYS 49 HB1 CYS 49 6.255 2.208 2.208 327 H ASN 50 HN ASN 50 8.105 1.068 1.068 328 HA ASN 50 HA ASN 50 7.386 2.578 2.578 329 1HB ASN 50 HB2 ASN 50 9.222 0.364 0.364 330 2HB ASN 50 HB1 ASN 50 10.282 1.799 1.799 331 1HD2 ASN 50 HD21 ASN 50 9.659 2.652 2.652 332 2HD2 ASN 50 HD22 ASN 50 10.074 3.342 3.342 333 H ALA 51 HN ALA 51 7.819 4.698 4.698 334 HA ALA 51 HA ALA 51 8.432 6.572 6.572 335 1HB ALA 51 HB1 ALA 51 10.771 5.948 5.948 336 2HB ALA 51 HB3 ALA 51 10.905 5.228 5.228 337 3HB ALA 51 HB2 ALA 51 10.659 7.005 7.005 338 H LEU 52 HN LEU 52 6.482 6.381 6.381 339 HA LEU 52 HA LEU 52 7.045 6.568 6.568 340 1HB LEU 52 HB2 LEU 52 4.399 6.391 6.391 341 2HB LEU 52 HB1 LEU 52 4.447 7.128 7.128 342 HG LEU 52 HG LEU 52 5.543 4.328 4.328 343 1HD1 LEU 52 HD12 LEU 52 2.688 5.092 5.092 344 2HD1 LEU 52 HD11 LEU 52 3.377 3.424 3.424 345 3HD1 LEU 52 HD13 LEU 52 3.158 4.296 4.296 346 1HD2 LEU 52 HD21 LEU 52 6.216 5.475 5.475 347 2HD2 LEU 52 HD23 LEU 52 5.279 3.968 3.968 348 3HD2 LEU 52 HD22 LEU 52 4.490 5.574 5.574 349 HA PRO 53 HA PRO 53 7.149 10.837 10.837 350 1HB PRO 53 HB2 PRO 53 6.871 12.139 12.139 351 2HB PRO 53 HB1 PRO 53 8.368 11.275 11.275 352 1HG PRO 53 HG1 PRO 53 6.137 10.250 10.250 353 2HG PRO 53 HG2 PRO 53 7.932 10.094 10.094 354 1HD PRO 53 HD1 PRO 53 6.279 8.080 8.080 355 2HD PRO 53 HD2 PRO 53 8.010 8.284 8.284 356 H ASP 54 HN ASP 54 5.755 12.868 12.868 357 HA ASP 54 HA ASP 54 3.305 11.937 11.937 358 1HB ASP 54 HB2 ASP 54 4.395 14.761 14.761 359 2HB ASP 54 HB1 ASP 54 2.936 14.378 14.378 360 H ASN 55 HN ASN 55 3.989 12.510 12.510 361 HA ASN 55 HA ASN 55 1.427 13.813 13.813 362 1HB ASN 55 HB2 ASN 55 2.338 14.094 14.094 363 2HB ASN 55 HB1 ASN 55 3.455 14.803 14.803 364 1HD2 ASN 55 HD21 ASN 55 4.806 11.788 11.788 365 2HD2 ASN 55 HD22 ASN 55 3.268 12.554 12.554 366 H VAL 56 HN VAL 56 2.336 10.727 10.727 367 HA VAL 56 HA VAL 56 0.942 9.563 9.563 368 HB VAL 56 HB VAL 56 2.313 7.988 7.988 369 1HG1 VAL 56 HG13 VAL 56 1.576 7.423 7.423 370 2HG1 VAL 56 HG12 VAL 56 2.600 6.353 6.353 371 3HG1 VAL 56 HG11 VAL 56 0.882 6.619 6.619 372 1HG2 VAL 56 HG22 VAL 56 3.529 9.347 9.347 373 2HG2 VAL 56 HG21 VAL 56 4.051 9.541 9.541 374 3HG2 VAL 56 HG23 VAL 56 4.323 7.981 7.981 375 H GLY 57 HN GLY 57 -0.845 7.761 7.761 376 1HA GLY 57 HA2 GLY 57 -1.993 8.548 8.548 377 2HA GLY 57 HA1 GLY 57 -2.964 8.790 8.790 378 H ILE 58 HN ILE 58 -3.511 6.568 6.568 379 HA ILE 58 HA ILE 58 -2.457 4.188 4.188 380 HB ILE 58 HB ILE 58 -1.337 3.571 3.571 381 1HG1 ILE 58 HG12 ILE 58 -1.518 6.584 6.584 382 2HG1 ILE 58 HG11 ILE 58 -2.474 5.306 5.306 383 1HG2 ILE 58 HG22 ILE 58 -0.123 4.480 4.480 384 2HG2 ILE 58 HG21 ILE 58 0.039 6.033 6.033 385 3HG2 ILE 58 HG23 ILE 58 0.773 4.531 4.531 386 1HD1 ILE 58 HD12 ILE 58 -0.343 4.238 4.238 387 2HD1 ILE 58 HD11 ILE 58 0.607 5.583 5.583 388 3HD1 ILE 58 HD13 ILE 58 -0.551 5.922 5.922 389 H ILE 59 HN ILE 59 -2.993 2.936 2.936 390 HA ILE 59 HA ILE 59 -5.724 2.661 2.661 391 HB ILE 59 HB ILE 59 -4.453 2.269 2.269 392 1HG1 ILE 59 HG12 ILE 59 -2.947 1.033 1.033 393 2HG1 ILE 59 HG11 ILE 59 -4.106 -0.094 -0.094 394 1HG2 ILE 59 HG23 ILE 59 -6.833 1.046 1.046 395 2HG2 ILE 59 HG22 ILE 59 -6.304 0.547 0.547 396 3HG2 ILE 59 HG21 ILE 59 -6.938 2.195 2.195 397 1HD1 ILE 59 HD13 ILE 59 -5.371 0.026 0.026 398 2HD1 ILE 59 HD12 ILE 59 -3.753 0.618 0.618 399 3HD1 ILE 59 HD11 ILE 59 -3.904 -0.998 -0.998 400 H VAL 60 HN VAL 60 -7.324 4.006 4.006 401 HA VAL 60 HA VAL 60 -6.594 6.396 6.396 402 HB VAL 60 HB VAL 60 -7.280 5.960 5.960 403 1HG1 VAL 60 HG11 VAL 60 -9.717 5.953 5.953 404 2HG1 VAL 60 HG13 VAL 60 -9.547 7.580 7.580 405 3HG1 VAL 60 HG12 VAL 60 -9.240 7.367 7.367 406 1HG2 VAL 60 HG22 VAL 60 -5.696 7.569 7.569 407 2HG2 VAL 60 HG21 VAL 60 -6.885 8.387 8.387 408 3HG2 VAL 60 HG23 VAL 60 -7.048 8.549 8.549 409 H GLU 61 HN GLU 61 -8.559 3.800 3.800 410 HA GLU 61 HA GLU 61 -9.744 4.496 4.496 411 1HB GLU 61 HB2 GLU 61 -11.281 5.679 5.679 412 2HB GLU 61 HB1 GLU 61 -12.038 4.063 4.063 413 1HG GLU 61 HG2 GLU 61 -11.722 6.071 6.071 414 2HG GLU 61 HG1 GLU 61 -13.189 5.834 5.834 415 H GLY 62 HN GLY 62 -11.201 2.338 2.338 416 1HA GLY 62 HA2 GLY 62 -10.216 0.177 0.177 417 2HA GLY 62 HA1 GLY 62 -10.677 0.051 0.051 418 H GLU 63 HN GLU 63 -11.888 0.756 0.756 419 HA GLU 63 HA GLU 63 -14.564 0.063 0.063 420 1HB GLU 63 HB2 GLU 63 -14.446 2.491 2.491 421 2HB GLU 63 HB1 GLU 63 -13.895 2.878 2.878 422 1HG GLU 63 HG2 GLU 63 -16.143 1.997 1.997 423 2HG GLU 63 HG1 GLU 63 -16.606 1.622 1.622 424 H LYS 64 HN LYS 64 -13.374 2.067 2.067 425 HA LYS 64 HA LYS 64 -13.220 -0.183 -0.183 426 1HB LYS 64 HB2 LYS 64 -15.813 0.283 0.283 427 2HB LYS 64 HB1 LYS 64 -15.564 1.732 1.732 428 1HG LYS 64 HG2 LYS 64 -14.800 0.074 0.074 429 2HG LYS 64 HG1 LYS 64 -15.087 -1.245 -1.245 430 1HD LYS 64 HD2 LYS 64 -17.040 -1.298 -1.298 431 2HD LYS 64 HD1 LYS 64 -17.543 -0.280 -0.280 432 1HE LYS 64 HE2 LYS 64 -16.729 0.693 0.693 433 2HE LYS 64 HE1 LYS 64 -18.409 0.568 0.568 434 1HZ LYS 64 HZ2 LYS 64 -17.712 2.203 2.203 435 2HZ LYS 64 HZ1 LYS 64 -16.266 2.433 2.433 436 3HZ LYS 64 HZ3 LYS 64 -17.756 2.779 2.779 437 H CYS 65 HN CYS 65 -13.794 1.491 1.491 438 HA CYS 65 HA CYS 65 -11.410 3.178 3.178 439 1HB CYS 65 HB2 CYS 65 -11.058 0.929 0.929 440 2HB CYS 65 HB1 CYS 65 -12.435 1.270 1.270 441 H HIS 66 HN HIS 66 -11.500 4.987 4.987 442 HA HIS 66 HA HIS 66 -14.223 5.642 5.642 443 1HB HIS 66 HB2 HIS 66 -13.723 8.047 8.047 444 2HB HIS 66 HB1 HIS 66 -13.749 7.169 7.169 445 HD1 HIS 66 HD1 HIS 66 -11.408 6.852 6.852 446 HD2 HIS 66 HD2 HIS 66 -11.288 9.297 9.297 447 HE1 HIS 66 HE1 HIS 66 -9.223 8.139 8.139 448 HE2 HIS 66 HE2 HIS 66 -9.187 9.585 9.585 449 H SER 67 HN SER 67 -13.001 8.049 8.049 450 HA SER 67 HA SER 67 -10.915 7.324 7.324 451 1HB SER 67 HB2 SER 67 -13.777 7.094 7.094 452 2HB SER 67 HB1 SER 67 -12.311 7.399 7.399 453 HG SER 67 HG SER 67 -12.325 5.244 5.244 454 1HN NH2 68 H1 NH2 68 -11.125 9.480 9.480 455 2HN NH2 68 H2 NH2 68 -11.877 10.841 10.841 Start of MODEL 10 1 1H VAL 1 HT1 VAL 1 6.900 12.523 12.523 2 2H VAL 1 HT3 VAL 1 8.493 12.252 12.252 3 3H VAL 1 HT2 VAL 1 7.365 13.000 13.000 4 HA VAL 1 HA VAL 1 6.557 11.145 11.145 5 HB VAL 1 HB VAL 1 7.924 9.052 9.052 6 1HG1 VAL 1 HG13 VAL 1 8.475 10.794 10.794 7 2HG1 VAL 1 HG12 VAL 1 9.599 11.587 11.587 8 3HG1 VAL 1 HG11 VAL 1 9.921 9.908 9.908 9 1HG2 VAL 1 HG22 VAL 1 8.557 9.430 9.430 10 2HG2 VAL 1 HG21 VAL 1 9.970 9.106 9.106 11 3HG2 VAL 1 HG23 VAL 1 9.632 10.783 10.783 12 H ARG 2 HN ARG 2 5.655 8.835 8.835 13 HA ARG 2 HA ARG 2 4.612 8.779 8.779 14 1HB ARG 2 HB2 ARG 2 2.598 7.584 7.584 15 2HB ARG 2 HB1 ARG 2 2.676 9.224 9.224 16 1HG ARG 2 HG2 ARG 2 3.963 7.169 7.169 17 2HG ARG 2 HG1 ARG 2 2.248 6.809 6.809 18 1HD ARG 2 HD2 ARG 2 3.134 9.609 9.609 19 2HD ARG 2 HD1 ARG 2 2.898 8.214 8.214 20 HE ARG 2 HE ARG 2 0.594 8.249 8.249 21 1HH1 ARG 2 HH11 ARG 2 2.099 10.826 10.826 22 2HH1 ARG 2 HH12 ARG 2 0.590 11.616 11.616 23 1HH2 ARG 2 HH21 ARG 2 -1.398 9.249 9.249 24 2HH2 ARG 2 HH22 ARG 2 -1.411 10.721 10.721 25 H ASP 3 HN ASP 3 3.915 6.268 6.268 26 HA ASP 3 HA ASP 3 5.437 4.450 4.450 27 1HB ASP 3 HB2 ASP 3 5.075 4.054 4.054 28 2HB ASP 3 HB1 ASP 3 5.970 3.006 3.006 29 H GLY 4 HN GLY 4 3.673 2.682 2.682 30 1HA GLY 4 HA2 GLY 4 1.375 2.960 2.960 31 2HA GLY 4 HA1 GLY 4 1.188 3.699 3.699 32 H TYR 5 HN TYR 5 -0.382 1.523 1.523 33 HA TYR 5 HA TYR 5 0.910 -0.607 -0.607 34 1HB TYR 5 HB2 TYR 5 -1.988 -0.175 -0.175 35 2HB TYR 5 HB1 TYR 5 -1.555 -1.401 -1.401 36 HD1 TYR 5 HD2 TYR 5 -1.019 -0.390 -0.390 37 HD2 TYR 5 HD1 TYR 5 -0.611 -3.475 -3.475 38 HE1 TYR 5 HE2 TYR 5 -0.702 -2.067 -2.067 39 HE2 TYR 5 HE1 TYR 5 -0.313 -5.136 -5.136 40 HH TYR 5 HH TYR 5 -1.081 -5.429 -5.429 41 H ILE 6 HN ILE 6 0.711 -0.404 -0.404 42 HA ILE 6 HA ILE 6 -0.179 2.279 2.279 43 HB ILE 6 HB ILE 6 2.135 1.839 1.839 44 1HG1 ILE 6 HG12 ILE 6 0.180 2.311 2.311 45 2HG1 ILE 6 HG11 ILE 6 0.959 3.524 3.524 46 1HG2 ILE 6 HG21 ILE 6 1.999 -0.600 -0.600 47 2HG2 ILE 6 HG23 ILE 6 1.066 -0.320 -0.320 48 3HG2 ILE 6 HG22 ILE 6 2.774 0.241 0.241 49 1HD1 ILE 6 HD13 ILE 6 3.225 2.807 2.807 50 2HD1 ILE 6 HD12 ILE 6 2.308 1.765 1.765 51 3HD1 ILE 6 HD11 ILE 6 2.070 3.541 3.541 52 H ALA 7 HN ALA 7 -1.668 2.596 2.596 53 HA ALA 7 HA ALA 7 -3.529 0.471 0.471 54 1HB ALA 7 HB3 ALA 7 -3.849 3.549 3.549 55 2HB ALA 7 HB2 ALA 7 -5.178 2.367 2.367 56 3HB ALA 7 HB1 ALA 7 -4.461 2.475 2.475 57 H GLN 8 HN GLN 8 -4.700 2.392 2.392 58 HA GLN 8 HA GLN 8 -2.706 2.474 2.474 59 1HB GLN 8 HB2 GLN 8 -5.727 1.797 1.797 60 2HB GLN 8 HB1 GLN 8 -4.640 2.203 2.203 61 1HG GLN 8 HG2 GLN 8 -3.304 0.186 0.186 62 2HG GLN 8 HG1 GLN 8 -4.129 -0.171 -0.171 63 1HE2 GLN 8 HE21 GLN 8 -6.883 -1.835 -1.835 64 2HE2 GLN 8 HE22 GLN 8 -6.006 -1.403 -1.403 65 HA PRO 9 HA PRO 9 -3.076 5.810 5.810 66 1HB PRO 9 HB2 PRO 9 -2.250 7.890 7.890 67 2HB PRO 9 HB1 PRO 9 -1.289 6.387 6.387 68 1HG PRO 9 HG1 PRO 9 -3.298 6.889 6.889 69 2HG PRO 9 HG2 PRO 9 -1.564 6.367 6.367 70 1HD PRO 9 HD1 PRO 9 -3.579 4.499 4.499 71 2HD PRO 9 HD2 PRO 9 -2.048 4.205 4.205 72 H GLU 10 HN GLU 10 -5.823 5.469 5.469 73 HA GLU 10 HA GLU 10 -6.931 8.211 8.211 74 1HB GLU 10 HB2 GLU 10 -7.978 5.501 5.501 75 2HB GLU 10 HB1 GLU 10 -9.069 6.869 6.869 76 1HG GLU 10 HG2 GLU 10 -6.741 7.054 7.054 77 2HG GLU 10 HG1 GLU 10 -8.427 6.584 6.584 78 H ASN 11 HN ASN 11 -8.377 5.019 5.019 79 HA ASN 11 HA ASN 11 -7.203 4.815 4.815 80 1HB ASN 11 HB2 ASN 11 -9.233 6.314 6.314 81 2HB ASN 11 HB1 ASN 11 -10.306 5.163 5.163 82 1HD2 ASN 11 HD21 ASN 11 -10.467 4.280 4.280 83 2HD2 ASN 11 HD22 ASN 11 -11.304 5.076 5.076 84 H CYS 12 HN CYS 12 -7.306 2.527 2.527 85 HA CYS 12 HA CYS 12 -9.087 0.836 0.836 86 1HB CYS 12 HB2 CYS 12 -6.742 1.538 1.538 87 2HB CYS 12 HB1 CYS 12 -7.421 -0.113 -0.113 88 H VAL 13 HN VAL 13 -7.026 -1.211 -1.211 89 HA VAL 13 HA VAL 13 -4.980 -0.746 -0.746 90 HB VAL 13 HB VAL 13 -4.798 -3.239 -3.239 91 1HG1 VAL 13 HG13 VAL 13 -7.395 -1.931 -1.931 92 2HG1 VAL 13 HG12 VAL 13 -6.803 -3.553 -3.553 93 3HG1 VAL 13 HG11 VAL 13 -5.821 -2.092 -2.092 94 1HG2 VAL 13 HG22 VAL 13 -7.516 -3.258 -3.258 95 2HG2 VAL 13 HG21 VAL 13 -5.957 -3.989 -3.989 96 3HG2 VAL 13 HG23 VAL 13 -6.788 -4.656 -4.656 97 H TYR 14 HN TYR 14 -2.976 -1.921 -1.921 98 HA TYR 14 HA TYR 14 -3.330 -2.054 -2.054 99 1HB TYR 14 HB2 TYR 14 -0.975 -1.574 -1.574 100 2HB TYR 14 HB1 TYR 14 -0.722 -3.122 -3.122 101 HD1 TYR 14 HD2 TYR 14 -2.070 -2.587 -2.587 102 HD2 TYR 14 HD1 TYR 14 0.564 -0.164 -0.164 103 HE1 TYR 14 HE2 TYR 14 -1.290 -1.438 -1.438 104 HE2 TYR 14 HE1 TYR 14 1.345 0.982 0.982 105 HH TYR 14 HH TYR 14 0.075 0.185 0.185 106 H HIS 15 HN HIS 15 -2.370 -4.409 -4.409 107 HA HIS 15 HA HIS 15 -3.821 -6.329 -6.329 108 1HB HIS 15 HB2 HIS 15 -3.023 -6.317 -6.317 109 2HB HIS 15 HB1 HIS 15 -3.375 -7.844 -7.844 110 HD1 HIS 15 HD1 HIS 15 -5.196 -4.485 -4.485 111 HD2 HIS 15 HD2 HIS 15 -5.985 -8.583 -8.583 112 HE1 HIS 15 HE1 HIS 15 -7.714 -4.785 -4.785 113 HE2 HIS 15 HE2 HIS 15 -8.139 -7.271 -7.271 114 H CYS 16 HN CYS 16 -2.466 -8.444 -8.444 115 HA CYS 16 HA CYS 16 0.270 -8.199 -8.199 116 1HB CYS 16 HB2 CYS 16 -0.980 -7.043 -7.043 117 2HB CYS 16 HB1 CYS 16 -0.357 -8.632 -8.632 118 H PHE 17 HN PHE 17 0.707 -10.405 -10.405 119 HA PHE 17 HA PHE 17 -1.208 -12.333 -12.333 120 1HB PHE 17 HB2 PHE 17 1.821 -12.411 -12.411 121 2HB PHE 17 HB1 PHE 17 0.484 -13.371 -13.371 122 HD1 PHE 17 HD2 PHE 17 -1.304 -11.952 -11.952 123 HD2 PHE 17 HD1 PHE 17 2.564 -10.432 -10.432 124 HE1 PHE 17 HE2 PHE 17 -1.452 -10.223 -10.223 125 HE2 PHE 17 HE1 PHE 17 2.399 -8.710 -8.710 126 HZ PHE 17 HZ PHE 17 0.389 -8.593 -8.593 127 HA PRO 18 HA PRO 18 1.175 -13.232 -13.232 128 1HB PRO 18 HB2 PRO 18 1.416 -15.995 -15.995 129 2HB PRO 18 HB1 PRO 18 -0.171 -15.156 -15.156 130 1HG PRO 18 HG1 PRO 18 1.014 -16.393 -16.393 131 2HG PRO 18 HG2 PRO 18 -0.622 -16.699 -16.699 132 1HD PRO 18 HD1 PRO 18 -0.226 -14.835 -14.835 133 2HD PRO 18 HD2 PRO 18 -1.408 -14.507 -14.507 134 H GLY 19 HN GLY 19 2.830 -12.230 -12.230 135 1HA GLY 19 HA2 GLY 19 5.312 -13.292 -13.292 136 2HA GLY 19 HA1 GLY 19 4.758 -13.840 -13.840 137 H SER 20 HN SER 20 6.714 -11.556 -11.556 138 HA SER 20 HA SER 20 5.220 -9.198 -9.198 139 1HB SER 20 HB2 SER 20 8.198 -9.564 -9.564 140 2HB SER 20 HB1 SER 20 7.233 -8.044 -8.044 141 HG SER 20 HG SER 20 7.552 -9.296 -9.296 142 H SER 21 HN SER 21 6.367 -11.225 -11.225 143 HA SER 21 HA SER 21 8.459 -10.234 -10.234 144 1HB SER 21 HB2 SER 21 6.041 -11.339 -11.339 145 2HB SER 21 HB1 SER 21 7.799 -11.634 -11.634 146 HG SER 21 HG SER 21 6.917 -13.377 -13.377 147 H GLY 22 HN GLY 22 5.073 -9.333 -9.333 148 1HA GLY 22 HA2 GLY 22 6.032 -7.462 -7.462 149 2HA GLY 22 HA1 GLY 22 4.334 -7.747 -7.747 150 H CYS 23 HN CYS 23 4.911 -7.394 -7.394 151 HA CYS 23 HA CYS 23 4.222 -4.711 -4.711 152 1HB CYS 23 HB2 CYS 23 3.532 -6.388 -6.388 153 2HB CYS 23 HB1 CYS 23 5.220 -6.726 -6.726 154 H ASP 24 HN ASP 24 7.340 -6.384 -6.384 155 HA ASP 24 HA ASP 24 8.724 -4.188 -4.188 156 1HB ASP 24 HB2 ASP 24 9.423 -6.673 -6.673 157 2HB ASP 24 HB1 ASP 24 9.919 -6.473 -6.473 158 H THR 25 HN THR 25 8.322 -5.349 -5.349 159 HA THR 25 HA THR 25 9.825 -3.197 -3.197 160 HB THR 25 HB THR 25 8.426 -3.846 -3.846 161 HG1 THR 25 HG1 THR 25 7.019 -5.233 -5.233 162 1HG2 THR 25 HG23 THR 25 10.876 -4.260 -4.260 163 2HG2 THR 25 HG22 THR 25 10.452 -5.712 -5.712 164 3HG2 THR 25 HG21 THR 25 10.108 -5.685 -5.685 165 H LEU 26 HN LEU 26 6.275 -3.513 -3.513 166 HA LEU 26 HA LEU 26 5.557 -1.150 -1.150 167 1HB LEU 26 HB2 LEU 26 4.308 -2.503 -2.503 168 2HB LEU 26 HB1 LEU 26 3.579 -1.092 -1.092 169 HG LEU 26 HG LEU 26 4.113 -3.786 -3.786 170 1HD1 LEU 26 HD12 LEU 26 2.433 -4.023 -4.023 171 2HD1 LEU 26 HD11 LEU 26 1.504 -2.626 -2.626 172 3HD1 LEU 26 HD13 LEU 26 1.652 -4.140 -4.140 173 1HD2 LEU 26 HD21 LEU 26 2.608 -1.262 -1.262 174 2HD2 LEU 26 HD23 LEU 26 4.112 -1.955 -1.955 175 3HD2 LEU 26 HD22 LEU 26 2.567 -2.863 -2.863 176 H CYS 27 HN CYS 27 6.613 -1.863 -1.863 177 HA CYS 27 HA CYS 27 6.194 0.612 0.612 178 1HB CYS 27 HB2 CYS 27 6.846 -1.602 -1.602 179 2HB CYS 27 HB1 CYS 27 8.549 -1.216 -1.216 180 H LYS 28 HN LYS 28 9.148 -0.610 -0.610 181 HA LYS 28 HA LYS 28 10.524 1.830 1.830 182 1HB LYS 28 HB2 LYS 28 11.201 -0.433 -0.433 183 2HB LYS 28 HB1 LYS 28 12.253 0.990 0.990 184 1HG LYS 28 HG2 LYS 28 12.232 0.362 0.362 185 2HG LYS 28 HG1 LYS 28 11.274 -1.091 -1.091 186 1HD LYS 28 HD2 LYS 28 13.574 -1.749 -1.749 187 2HD LYS 28 HD1 LYS 28 13.117 -1.979 -1.979 188 1HE LYS 28 HE2 LYS 28 15.438 -1.051 -1.051 189 2HE LYS 28 HE1 LYS 28 14.369 0.109 0.109 190 1HZ LYS 28 HZ3 LYS 28 14.986 0.226 0.226 191 2HZ LYS 28 HZ2 LYS 28 15.765 1.133 1.133 192 3HZ LYS 28 HZ1 LYS 28 14.107 1.357 1.357 193 H GLU 29 HN GLU 29 8.424 0.750 0.750 194 HA GLU 29 HA GLU 29 9.367 2.958 2.958 195 1HB GLU 29 HB2 GLU 29 7.687 2.463 2.463 196 2HB GLU 29 HB1 GLU 29 8.567 0.974 0.974 197 1HG GLU 29 HG2 GLU 29 6.650 0.349 0.349 198 2HG GLU 29 HG1 GLU 29 5.733 1.802 1.802 199 H LYS 30 HN LYS 30 6.784 2.531 2.531 200 HA LYS 30 HA LYS 30 5.687 5.138 5.138 201 1HB LYS 30 HB2 LYS 30 5.247 3.368 3.368 202 2HB LYS 30 HB1 LYS 30 4.382 4.899 4.899 203 1HG LYS 30 HG2 LYS 30 4.253 2.289 2.289 204 2HG LYS 30 HG1 LYS 30 2.969 2.971 2.971 205 1HD LYS 30 HD2 LYS 30 3.987 4.150 4.150 206 2HD LYS 30 HD1 LYS 30 2.531 3.150 3.150 207 1HE LYS 30 HE2 LYS 30 1.709 5.371 5.371 208 2HE LYS 30 HE1 LYS 30 1.622 4.986 4.986 209 1HZ LYS 30 HZ1 LYS 30 3.756 6.554 6.554 210 2HZ LYS 30 HZ3 LYS 30 2.474 7.187 7.187 211 3HZ LYS 30 HZ2 LYS 30 3.663 6.235 6.235 212 H GLY 31 HN GLY 31 8.110 3.742 3.742 213 1HA GLY 31 HA2 GLY 31 10.027 5.010 5.010 214 2HA GLY 31 HA1 GLY 31 9.053 6.525 6.525 215 H GLY 32 HN GLY 32 8.627 3.321 3.321 216 1HA GLY 32 HA2 GLY 32 9.230 4.589 4.589 217 2HA GLY 32 HA1 GLY 32 8.267 3.078 3.078 218 H THR 33 HN THR 33 10.650 3.018 3.018 219 HA THR 33 HA THR 33 12.923 2.672 2.672 220 HB THR 33 HB THR 33 13.921 1.794 1.794 221 HG1 THR 33 HG1 THR 33 12.673 2.067 2.067 222 1HG2 THR 33 HG21 THR 33 12.589 4.590 4.590 223 2HG2 THR 33 HG23 THR 33 13.916 4.170 4.170 224 3HG2 THR 33 HG22 THR 33 14.203 4.118 4.118 225 H SER 34 HN SER 34 10.837 0.361 0.361 226 HA SER 34 HA SER 34 10.912 -1.474 -1.474 227 1HB SER 34 HB2 SER 34 12.522 -2.176 -2.176 228 2HB SER 34 HB1 SER 34 11.851 -3.425 -3.425 229 HG SER 34 HG SER 34 13.312 -1.325 -1.325 230 H GLY 35 HN GLY 35 9.653 -3.549 -3.549 231 1HA GLY 35 HA2 GLY 35 7.928 -2.484 -2.484 232 2HA GLY 35 HA1 GLY 35 7.290 -2.446 -2.446 233 H HIS 36 HN HIS 36 5.903 -4.479 -4.479 234 HA HIS 36 HA HIS 36 7.126 -6.826 -6.826 235 1HB HIS 36 HB2 HIS 36 6.316 -6.630 -6.630 236 2HB HIS 36 HB1 HIS 36 6.914 -8.092 -8.092 237 HD1 HIS 36 HD1 HIS 36 8.005 -5.407 -5.407 238 HD2 HIS 36 HD2 HIS 36 9.830 -7.682 -7.682 239 HE1 HIS 36 HE1 HIS 36 10.510 -5.179 -5.179 240 HE2 HIS 36 HE2 HIS 36 11.570 -6.563 -6.563 241 H CYS 37 HN CYS 37 5.090 -8.492 -8.492 242 HA CYS 37 HA CYS 37 2.671 -6.847 -6.847 243 1HB CYS 37 HB2 CYS 37 3.074 -9.888 -9.888 244 2HB CYS 37 HB1 CYS 37 1.463 -9.104 -9.104 245 H GLY 38 HN GLY 38 0.700 -7.343 -7.343 246 1HA GLY 38 HA2 GLY 38 1.106 -8.722 -8.722 247 2HA GLY 38 HA1 GLY 38 1.292 -6.903 -6.903 248 H PHE 39 HN PHE 39 -1.106 -7.573 -7.573 249 HA PHE 39 HA PHE 39 -2.877 -6.520 -6.520 250 1HB PHE 39 HB2 PHE 39 -3.143 -9.069 -9.069 251 2HB PHE 39 HB1 PHE 39 -3.584 -9.267 -9.267 252 HD1 PHE 39 HD1 PHE 39 -4.915 -6.237 -6.237 253 HD2 PHE 39 HD2 PHE 39 -5.621 -10.356 -10.356 254 HE1 PHE 39 HE1 PHE 39 -7.291 -5.957 -5.957 255 HE2 PHE 39 HE2 PHE 39 -8.015 -10.054 -10.054 256 HZ PHE 39 HZ PHE 39 -8.865 -7.863 -7.863 257 H LYS 40 HN LYS 40 -5.018 -7.113 -7.113 258 HA LYS 40 HA LYS 40 -4.540 -6.034 -6.034 259 1HB LYS 40 HB2 LYS 40 -5.980 -4.418 -4.418 260 2HB LYS 40 HB1 LYS 40 -6.021 -4.012 -4.012 261 1HG LYS 40 HG2 LYS 40 -3.694 -3.280 -3.280 262 2HG LYS 40 HG1 LYS 40 -3.467 -3.951 -3.951 263 1HD LYS 40 HD2 LYS 40 -3.711 -1.529 -1.529 264 2HD LYS 40 HD1 LYS 40 -5.082 -2.353 -2.353 265 1HE LYS 40 HE2 LYS 40 -6.562 -1.878 -1.878 266 2HE LYS 40 HE1 LYS 40 -5.173 -1.065 -1.065 267 1HZ LYS 40 HZ3 LYS 40 -6.365 -0.252 -0.252 268 2HZ LYS 40 HZ2 LYS 40 -6.671 0.461 0.461 269 3HZ LYS 40 HZ1 LYS 40 -5.115 0.541 0.541 270 H VAL 41 HN VAL 41 -7.501 -5.204 -5.204 271 HA VAL 41 HA VAL 41 -8.352 -7.344 -7.344 272 HB VAL 41 HB VAL 41 -10.221 -6.345 -6.345 273 1HG1 VAL 41 HG12 VAL 41 -10.199 -8.754 -8.754 274 2HG1 VAL 41 HG11 VAL 41 -11.462 -8.463 -8.463 275 3HG1 VAL 41 HG13 VAL 41 -11.265 -7.302 -7.302 276 1HG2 VAL 41 HG22 VAL 41 -8.427 -8.863 -8.863 277 2HG2 VAL 41 HG21 VAL 41 -8.385 -7.479 -7.479 278 3HG2 VAL 41 HG23 VAL 41 -9.819 -8.559 -8.559 279 H GLY 42 HN GLY 42 -10.093 -6.241 -6.241 280 1HA GLY 42 HA2 GLY 42 -10.601 -3.672 -3.672 281 2HA GLY 42 HA1 GLY 42 -8.824 -3.814 -3.814 282 H HIS 43 HN HIS 43 -8.803 -3.997 -3.997 283 HA HIS 43 HA HIS 43 -11.220 -4.951 -4.951 284 1HB HIS 43 HB2 HIS 43 -8.722 -3.708 -3.708 285 2HB HIS 43 HB1 HIS 43 -10.194 -4.033 -4.033 286 HD1 HIS 43 HD1 HIS 43 -8.879 -1.201 -1.201 287 HD2 HIS 43 HD2 HIS 43 -12.217 -2.672 -2.672 288 HE1 HIS 43 HE1 HIS 43 -10.105 0.793 0.793 289 HE2 HIS 43 HE2 HIS 43 -12.146 -0.132 -0.132 290 H GLY 44 HN GLY 44 -7.759 -6.282 -6.282 291 1HA GLY 44 HA2 GLY 44 -8.884 -8.742 -8.742 292 2HA GLY 44 HA1 GLY 44 -8.038 -7.901 -7.901 293 H LEU 45 HN LEU 45 -5.788 -6.936 -6.936 294 HA LEU 45 HA LEU 45 -4.530 -8.125 -8.125 295 1HB LEU 45 HB2 LEU 45 -3.990 -9.325 -9.325 296 2HB LEU 45 HB1 LEU 45 -2.559 -8.375 -8.375 297 HG LEU 45 HG LEU 45 -3.364 -9.859 -9.859 298 1HD1 LEU 45 HD12 LEU 45 -4.838 -11.264 -11.264 299 2HD1 LEU 45 HD11 LEU 45 -3.453 -11.681 -11.681 300 3HD1 LEU 45 HD13 LEU 45 -3.452 -12.215 -12.215 301 1HD2 LEU 45 HD22 LEU 45 -1.013 -9.339 -9.339 302 2HD2 LEU 45 HD21 LEU 45 -1.237 -11.099 -11.099 303 3HD2 LEU 45 HD23 LEU 45 -1.110 -10.503 -10.503 304 H ALA 46 HN ALA 46 -2.084 -6.590 -6.590 305 HA ALA 46 HA ALA 46 -2.866 -4.427 -4.427 306 1HB ALA 46 HB2 ALA 46 -2.384 -3.958 -3.958 307 2HB ALA 46 HB1 ALA 46 -2.445 -2.664 -2.664 308 3HB ALA 46 HB3 ALA 46 -3.916 -3.621 -3.621 309 H CYS 47 HN CYS 47 -0.669 -2.855 -2.855 310 HA CYS 47 HA CYS 47 1.534 -4.839 -4.839 311 1HB CYS 47 HB2 CYS 47 1.255 -4.248 -4.248 312 2HB CYS 47 HB1 CYS 47 1.033 -2.533 -2.533 313 H TRP 48 HN TRP 48 3.495 -3.659 -3.659 314 HA TRP 48 HA TRP 48 2.515 -1.400 -1.400 315 1HB TRP 48 HB2 TRP 48 2.648 -3.245 -3.245 316 2HB TRP 48 HB1 TRP 48 4.146 -3.863 -3.863 317 HD1 TRP 48 HD1 TRP 48 6.470 -2.540 -2.540 318 HE1 TRP 48 HE1 TRP 48 7.136 -0.720 -0.720 319 HE3 TRP 48 HE3 TRP 48 1.863 -1.655 -1.655 320 HZ2 TRP 48 HZ2 TRP 48 5.846 0.810 0.810 321 HZ3 TRP 48 HZ3 TRP 48 1.633 -0.018 -0.018 322 HH2 TRP 48 HH2 TRP 48 3.603 1.208 1.208 323 H CYS 49 HN CYS 49 4.295 0.198 0.198 324 HA CYS 49 HA CYS 49 6.725 -0.239 -0.239 325 1HB CYS 49 HB2 CYS 49 4.650 1.930 1.930 326 2HB CYS 49 HB1 CYS 49 6.402 2.248 2.248 327 H ASN 50 HN ASN 50 8.324 1.300 1.300 328 HA ASN 50 HA ASN 50 7.395 3.012 3.012 329 1HB ASN 50 HB2 ASN 50 10.062 1.508 1.508 330 2HB ASN 50 HB1 ASN 50 9.962 2.991 2.991 331 1HD2 ASN 50 HD21 ASN 50 8.495 1.378 1.378 332 2HD2 ASN 50 HD22 ASN 50 8.983 2.882 2.882 333 H ALA 51 HN ALA 51 8.021 5.127 5.127 334 HA ALA 51 HA ALA 51 8.769 6.959 6.959 335 1HB ALA 51 HB3 ALA 51 11.048 6.055 6.055 336 2HB ALA 51 HB2 ALA 51 11.058 5.462 5.462 337 3HB ALA 51 HB1 ALA 51 11.001 7.233 7.233 338 H LEU 52 HN LEU 52 6.645 6.612 6.612 339 HA LEU 52 HA LEU 52 7.269 6.731 6.731 340 1HB LEU 52 HB2 LEU 52 4.617 6.511 6.511 341 2HB LEU 52 HB1 LEU 52 4.668 6.976 6.976 342 HG LEU 52 HG LEU 52 5.888 4.373 4.373 343 1HD1 LEU 52 HD12 LEU 52 3.018 4.916 4.916 344 2HD1 LEU 52 HD11 LEU 52 3.733 3.288 3.288 345 3HD1 LEU 52 HD13 LEU 52 3.497 4.414 4.414 346 1HD2 LEU 52 HD22 LEU 52 6.581 5.202 5.202 347 2HD2 LEU 52 HD21 LEU 52 5.740 3.614 3.614 348 3HD2 LEU 52 HD23 LEU 52 4.868 5.109 5.109 349 HA PRO 53 HA PRO 53 6.785 11.152 11.152 350 1HB PRO 53 HB2 PRO 53 5.563 11.001 11.001 351 2HB PRO 53 HB1 PRO 53 6.817 12.157 12.157 352 1HG PRO 53 HG1 PRO 53 7.516 10.009 10.009 353 2HG PRO 53 HG2 PRO 53 8.526 10.438 10.438 354 1HD PRO 53 HD1 PRO 53 6.385 8.244 8.244 355 2HD PRO 53 HD2 PRO 53 8.011 8.198 8.198 356 H ASP 54 HN ASP 54 5.061 12.873 12.873 357 HA ASP 54 HA ASP 54 2.871 11.785 11.785 358 1HB ASP 54 HB2 ASP 54 3.368 14.620 14.620 359 2HB ASP 54 HB1 ASP 54 2.033 14.180 14.180 360 H ASN 55 HN ASN 55 3.298 12.567 12.567 361 HA ASN 55 HA ASN 55 0.439 12.785 12.785 362 1HB ASN 55 HB2 ASN 55 1.046 13.385 13.385 363 2HB ASN 55 HB1 ASN 55 1.839 14.465 14.465 364 1HD2 ASN 55 HD21 ASN 55 4.197 12.755 12.755 365 2HD2 ASN 55 HD22 ASN 55 2.535 13.217 13.217 366 H VAL 56 HN VAL 56 1.963 10.151 10.151 367 HA VAL 56 HA VAL 56 0.895 8.612 8.612 368 HB VAL 56 HB VAL 56 2.618 7.515 7.515 369 1HG1 VAL 56 HG13 VAL 56 1.822 6.511 6.511 370 2HG1 VAL 56 HG12 VAL 56 2.918 5.653 5.653 371 3HG1 VAL 56 HG11 VAL 56 1.191 5.896 5.896 372 1HG2 VAL 56 HG21 VAL 56 3.533 8.732 8.732 373 2HG2 VAL 56 HG23 VAL 56 4.043 9.187 9.187 374 3HG2 VAL 56 HG22 VAL 56 4.534 7.601 7.601 375 H GLY 57 HN GLY 57 -1.146 7.678 7.678 376 1HA GLY 57 HA2 GLY 57 -2.010 8.354 8.354 377 2HA GLY 57 HA1 GLY 57 -3.000 7.805 7.805 378 H ILE 58 HN ILE 58 -3.252 6.679 6.679 379 HA ILE 58 HA ILE 58 -2.222 4.027 4.027 380 HB ILE 58 HB ILE 58 -1.454 3.919 3.919 381 1HG1 ILE 58 HG12 ILE 58 -1.716 6.980 6.980 382 2HG1 ILE 58 HG11 ILE 58 -2.843 5.815 5.815 383 1HG2 ILE 58 HG23 ILE 58 0.139 4.433 4.433 384 2HG2 ILE 58 HG22 ILE 58 0.046 6.168 6.168 385 3HG2 ILE 58 HG21 ILE 58 0.739 4.974 4.974 386 1HD1 ILE 58 HD11 ILE 58 -0.847 4.778 4.778 387 2HD1 ILE 58 HD13 ILE 58 0.159 6.152 6.152 388 3HD1 ILE 58 HD12 ILE 58 -1.246 6.465 6.465 389 H ILE 59 HN ILE 59 -3.168 2.932 2.932 390 HA ILE 59 HA ILE 59 -5.872 2.880 2.880 391 HB ILE 59 HB ILE 59 -5.146 1.865 1.865 392 1HG1 ILE 59 HG12 ILE 59 -3.215 1.088 1.088 393 2HG1 ILE 59 HG11 ILE 59 -4.338 -0.249 -0.249 394 1HG2 ILE 59 HG21 ILE 59 -6.934 0.914 0.914 395 2HG2 ILE 59 HG23 ILE 59 -6.742 0.056 0.056 396 3HG2 ILE 59 HG22 ILE 59 -7.462 1.705 1.705 397 1HD1 ILE 59 HD11 ILE 59 -5.188 -0.053 -0.053 398 2HD1 ILE 59 HD13 ILE 59 -3.759 1.000 1.000 399 3HD1 ILE 59 HD12 ILE 59 -3.515 -0.696 -0.696 400 H VAL 60 HN VAL 60 -7.538 4.098 4.098 401 HA VAL 60 HA VAL 60 -7.119 5.794 5.794 402 HB VAL 60 HB VAL 60 -8.678 6.175 6.175 403 1HG1 VAL 60 HG13 VAL 60 -8.765 7.882 7.882 404 2HG1 VAL 60 HG12 VAL 60 -9.467 8.324 8.324 405 3HG1 VAL 60 HG11 VAL 60 -10.128 6.918 6.918 406 1HG2 VAL 60 HG22 VAL 60 -6.227 6.687 6.687 407 2HG2 VAL 60 HG21 VAL 60 -7.218 8.169 8.169 408 3HG2 VAL 60 HG23 VAL 60 -6.395 7.797 7.797 409 H GLU 61 HN GLU 61 -7.979 4.510 4.510 410 HA GLU 61 HA GLU 61 -9.343 3.313 3.313 411 1HB GLU 61 HB2 GLU 61 -10.958 5.187 5.187 412 2HB GLU 61 HB1 GLU 61 -11.556 4.115 4.115 413 1HG GLU 61 HG2 GLU 61 -13.089 4.096 4.096 414 2HG GLU 61 HG1 GLU 61 -12.310 2.476 2.476 415 H GLY 62 HN GLY 62 -11.707 2.198 2.198 416 1HA GLY 62 HA2 GLY 62 -10.320 0.542 0.542 417 2HA GLY 62 HA1 GLY 62 -11.057 -0.387 -0.387 418 H GLU 63 HN GLU 63 -11.857 2.710 2.710 419 HA GLU 63 HA GLU 63 -14.623 2.171 2.171 420 1HB GLU 63 HB2 GLU 63 -13.568 4.430 4.430 421 2HB GLU 63 HB1 GLU 63 -13.258 4.603 4.603 422 1HG GLU 63 HG2 GLU 63 -15.784 4.531 4.531 423 2HG GLU 63 HG1 GLU 63 -16.025 4.415 4.415 424 H LYS 64 HN LYS 64 -12.573 2.836 2.836 425 HA LYS 64 HA LYS 64 -14.596 1.611 1.611 426 1HB LYS 64 HB2 LYS 64 -14.903 4.356 4.356 427 2HB LYS 64 HB1 LYS 64 -13.674 4.375 4.375 428 1HG LYS 64 HG2 LYS 64 -15.818 4.571 4.571 429 2HG LYS 64 HG1 LYS 64 -15.294 2.890 2.890 430 1HD LYS 64 HD2 LYS 64 -16.766 2.084 2.084 431 2HD LYS 64 HD1 LYS 64 -17.250 3.784 3.784 432 1HE LYS 64 HE2 LYS 64 -18.233 3.920 3.920 433 2HE LYS 64 HE1 LYS 64 -17.787 2.183 2.183 434 1HZ LYS 64 HZ2 LYS 64 -19.201 1.610 1.610 435 2HZ LYS 64 HZ1 LYS 64 -19.625 3.238 3.238 436 3HZ LYS 64 HZ3 LYS 64 -20.064 2.442 2.442 437 H CYS 65 HN CYS 65 -13.620 1.627 1.627 438 HA CYS 65 HA CYS 65 -10.815 2.058 2.058 439 1HB CYS 65 HB2 CYS 65 -10.984 -0.471 -0.471 440 2HB CYS 65 HB1 CYS 65 -12.339 -0.457 -0.457 441 H HIS 66 HN HIS 66 -10.715 3.345 3.345 442 HA HIS 66 HA HIS 66 -13.055 3.381 3.381 443 1HB HIS 66 HB2 HIS 66 -13.637 5.747 5.747 444 2HB HIS 66 HB1 HIS 66 -13.831 4.904 4.904 445 HD1 HIS 66 HD1 HIS 66 -11.140 5.181 5.181 446 HD2 HIS 66 HD2 HIS 66 -12.686 8.211 8.211 447 HE1 HIS 66 HE1 HIS 66 -9.894 7.339 7.339 448 HE2 HIS 66 HE2 HIS 66 -10.974 9.146 9.146 449 H SER 67 HN SER 67 -12.357 4.982 4.982 450 HA SER 67 HA SER 67 -9.447 5.053 5.053 451 1HB SER 67 HB2 SER 67 -11.426 4.073 4.073 452 2HB SER 67 HB1 SER 67 -9.642 4.271 4.271 453 HG SER 67 HG SER 67 -10.267 2.116 2.116 454 1HN NH2 68 H1 NH2 68 -8.964 7.186 7.186 455 2HN NH2 68 H2 NH2 68 -10.177 8.247 8.247 Start of MODEL 11 1 1H VAL 1 HT1 VAL 1 5.263 12.469 12.469 2 2H VAL 1 HT3 VAL 1 6.404 11.789 11.789 3 3H VAL 1 HT2 VAL 1 6.923 12.631 12.631 4 HA VAL 1 HA VAL 1 5.867 11.003 11.003 5 HB VAL 1 HB VAL 1 7.401 9.037 9.037 6 1HG1 VAL 1 HG13 VAL 1 8.015 10.973 10.973 7 2HG1 VAL 1 HG12 VAL 1 8.614 11.876 11.876 8 3HG1 VAL 1 HG11 VAL 1 9.434 10.353 10.353 9 1HG2 VAL 1 HG21 VAL 1 7.368 9.148 9.148 10 2HG2 VAL 1 HG23 VAL 1 9.040 9.265 9.265 11 3HG2 VAL 1 HG22 VAL 1 8.215 10.740 10.740 12 H ARG 2 HN ARG 2 5.200 8.605 8.605 13 HA ARG 2 HA ARG 2 3.118 8.263 8.263 14 1HB ARG 2 HB2 ARG 2 3.316 6.597 6.597 15 2HB ARG 2 HB1 ARG 2 1.882 6.924 6.924 16 1HG ARG 2 HG2 ARG 2 3.357 8.949 8.949 17 2HG ARG 2 HG1 ARG 2 1.868 8.083 8.083 18 1HD ARG 2 HD2 ARG 2 1.957 9.924 9.924 19 2HD ARG 2 HD1 ARG 2 1.676 10.545 10.545 20 HE ARG 2 HE ARG 2 -0.349 9.211 9.211 21 1HH1 ARG 2 HH21 ARG 2 1.006 9.244 9.244 22 2HH1 ARG 2 HH22 ARG 2 -0.486 8.764 8.764 23 1HH2 ARG 2 HH11 ARG 2 -2.332 8.616 8.616 24 2HH2 ARG 2 HH12 ARG 2 -2.395 8.413 8.413 25 H ASP 3 HN ASP 3 3.144 6.309 6.309 26 HA ASP 3 HA ASP 3 4.675 4.125 4.125 27 1HB ASP 3 HB2 ASP 3 4.391 4.588 4.588 28 2HB ASP 3 HB1 ASP 3 5.265 3.262 3.262 29 H GLY 4 HN GLY 4 2.844 2.728 2.728 30 1HA GLY 4 HA2 GLY 4 0.758 2.589 2.589 31 2HA GLY 4 HA1 GLY 4 0.315 3.536 3.536 32 H TYR 5 HN TYR 5 -1.017 1.278 1.278 33 HA TYR 5 HA TYR 5 0.622 -0.647 -0.647 34 1HB TYR 5 HB2 TYR 5 -2.401 -0.321 -0.321 35 2HB TYR 5 HB1 TYR 5 -1.761 -1.374 -1.374 36 HD1 TYR 5 HD2 TYR 5 -2.121 -0.942 -0.942 37 HD2 TYR 5 HD1 TYR 5 -0.614 -3.428 -3.428 38 HE1 TYR 5 HE2 TYR 5 -2.067 -2.869 -2.869 39 HE2 TYR 5 HE1 TYR 5 -0.579 -5.356 -5.356 40 HH TYR 5 HH TYR 5 -1.902 -6.041 -6.041 41 H ILE 6 HN ILE 6 0.580 -0.643 -0.643 42 HA ILE 6 HA ILE 6 -0.248 1.961 1.961 43 HB ILE 6 HB ILE 6 2.099 1.477 1.477 44 1HG1 ILE 6 HG12 ILE 6 0.285 1.252 1.252 45 2HG1 ILE 6 HG11 ILE 6 0.738 2.761 2.761 46 1HG2 ILE 6 HG23 ILE 6 1.028 -1.121 -1.121 47 2HG2 ILE 6 HG22 ILE 6 2.696 -0.483 -0.483 48 3HG2 ILE 6 HG21 ILE 6 2.150 -0.941 -0.941 49 1HD1 ILE 6 HD13 ILE 6 3.206 2.202 2.202 50 2HD1 ILE 6 HD12 ILE 6 2.569 0.893 0.893 51 3HD1 ILE 6 HD11 ILE 6 2.139 2.608 2.608 52 H ALA 7 HN ALA 7 -1.622 2.003 2.003 53 HA ALA 7 HA ALA 7 -3.090 -0.181 -0.181 54 1HB ALA 7 HB3 ALA 7 -4.270 2.181 2.181 55 2HB ALA 7 HB2 ALA 7 -5.247 1.367 1.367 56 3HB ALA 7 HB1 ALA 7 -4.703 0.439 0.439 57 H GLN 8 HN GLN 8 -4.611 1.165 1.165 58 HA GLN 8 HA GLN 8 -2.881 2.965 2.965 59 1HB GLN 8 HB2 GLN 8 -5.690 1.804 1.804 60 2HB GLN 8 HB1 GLN 8 -4.694 2.708 2.708 61 1HG GLN 8 HG2 GLN 8 -3.050 0.914 0.914 62 2HG GLN 8 HG1 GLN 8 -3.746 0.051 0.051 63 1HE2 GLN 8 HE21 GLN 8 -6.054 -1.788 -1.788 64 2HE2 GLN 8 HE22 GLN 8 -5.309 -1.534 -1.534 65 HA PRO 9 HA PRO 9 -4.123 6.081 6.081 66 1HB PRO 9 HB2 PRO 9 -5.154 7.756 7.756 67 2HB PRO 9 HB1 PRO 9 -4.024 8.298 8.298 68 1HG PRO 9 HG1 PRO 9 -2.986 7.473 7.473 69 2HG PRO 9 HG2 PRO 9 -2.271 6.809 6.809 70 1HD PRO 9 HD1 PRO 9 -4.292 5.451 5.451 71 2HD PRO 9 HD2 PRO 9 -2.805 4.787 4.787 72 H GLU 10 HN GLU 10 -7.065 5.267 5.267 73 HA GLU 10 HA GLU 10 -8.622 7.077 7.077 74 1HB GLU 10 HB2 GLU 10 -9.640 5.164 5.164 75 2HB GLU 10 HB1 GLU 10 -10.605 6.314 6.314 76 1HG GLU 10 HG2 GLU 10 -10.266 7.286 7.286 77 2HG GLU 10 HG1 GLU 10 -9.371 8.257 8.257 78 H ASN 11 HN ASN 11 -7.051 4.499 4.499 79 HA ASN 11 HA ASN 11 -7.161 3.335 3.335 80 1HB ASN 11 HB2 ASN 11 -8.706 5.092 5.092 81 2HB ASN 11 HB1 ASN 11 -10.102 4.121 4.121 82 1HD2 ASN 11 HD22 ASN 11 -9.833 3.233 3.233 83 2HD2 ASN 11 HD21 ASN 11 -9.759 4.792 4.792 84 H CYS 12 HN CYS 12 -7.089 2.122 2.122 85 HA CYS 12 HA CYS 12 -8.956 -0.195 -0.195 86 1HB CYS 12 HB2 CYS 12 -8.051 1.306 1.306 87 2HB CYS 12 HB1 CYS 12 -8.180 -0.468 -0.468 88 H VAL 13 HN VAL 13 -7.517 -1.964 -1.964 89 HA VAL 13 HA VAL 13 -4.923 -1.314 -1.314 90 HB VAL 13 HB VAL 13 -4.442 -3.816 -3.816 91 1HG1 VAL 13 HG11 VAL 13 -6.546 -2.294 -2.294 92 2HG1 VAL 13 HG13 VAL 13 -5.682 -3.789 -3.789 93 3HG1 VAL 13 HG12 VAL 13 -4.758 -2.275 -2.275 94 1HG2 VAL 13 HG23 VAL 13 -6.343 -4.574 -4.574 95 2HG2 VAL 13 HG22 VAL 13 -6.385 -5.263 -5.263 96 3HG2 VAL 13 HG21 VAL 13 -7.522 -3.940 -3.940 97 H TYR 14 HN TYR 14 -2.881 -2.453 -2.453 98 HA TYR 14 HA TYR 14 -2.736 -2.596 -2.596 99 1HB TYR 14 HB2 TYR 14 -1.200 -0.800 -0.800 100 2HB TYR 14 HB1 TYR 14 -0.134 -2.094 -2.094 101 HD1 TYR 14 HD2 TYR 14 -0.825 -2.807 -2.807 102 HD2 TYR 14 HD1 TYR 14 -0.565 1.098 1.098 103 HE1 TYR 14 HE2 TYR 14 -0.427 -1.824 -1.824 104 HE2 TYR 14 HE1 TYR 14 -0.143 2.085 2.085 105 HH TYR 14 HH TYR 14 0.198 1.625 1.625 106 H HIS 15 HN HIS 15 -1.749 -4.806 -4.806 107 HA HIS 15 HA HIS 15 -2.232 -6.244 -6.244 108 1HB HIS 15 HB2 HIS 15 -2.093 -7.192 -7.192 109 2HB HIS 15 HB1 HIS 15 -2.374 -8.261 -8.261 110 HD1 HIS 15 HD1 HIS 15 -4.097 -5.225 -5.225 111 HD2 HIS 15 HD2 HIS 15 -4.938 -8.519 -8.519 112 HE1 HIS 15 HE1 HIS 15 -6.592 -5.226 -5.226 113 HE2 HIS 15 HE2 HIS 15 -7.057 -7.226 -7.226 114 H CYS 16 HN CYS 16 -0.564 -8.581 -8.581 115 HA CYS 16 HA CYS 16 2.075 -7.672 -7.672 116 1HB CYS 16 HB2 CYS 16 1.616 -7.529 -7.529 117 2HB CYS 16 HB1 CYS 16 0.623 -9.011 -9.011 118 H PHE 17 HN PHE 17 3.127 -10.171 -10.171 119 HA PHE 17 HA PHE 17 1.179 -11.893 -11.893 120 1HB PHE 17 HB2 PHE 17 4.123 -11.429 -11.429 121 2HB PHE 17 HB1 PHE 17 2.968 -12.606 -12.606 122 HD1 PHE 17 HD1 PHE 17 0.470 -10.883 -10.883 123 HD2 PHE 17 HD2 PHE 17 4.615 -9.949 -9.949 124 HE1 PHE 17 HE1 PHE 17 -0.200 -9.144 -9.144 125 HE2 PHE 17 HE2 PHE 17 3.926 -8.205 -8.205 126 HZ PHE 17 HZ PHE 17 1.520 -7.780 -7.780 127 HA PRO 18 HA PRO 18 2.565 -12.884 -12.884 128 1HB PRO 18 HB2 PRO 18 2.044 -15.819 -15.819 129 2HB PRO 18 HB1 PRO 18 1.664 -15.017 -15.017 130 1HG PRO 18 HG1 PRO 18 -0.279 -15.224 -15.224 131 2HG PRO 18 HG2 PRO 18 -0.062 -13.648 -13.648 132 1HD PRO 18 HD1 PRO 18 0.815 -14.382 -14.382 133 2HD PRO 18 HD2 PRO 18 0.249 -12.801 -12.801 134 H GLY 19 HN GLY 19 4.788 -12.320 -12.320 135 1HA GLY 19 HA2 GLY 19 6.452 -14.077 -14.077 136 2HA GLY 19 HA1 GLY 19 6.878 -13.911 -13.911 137 H SER 20 HN SER 20 8.735 -12.390 -12.390 138 HA SER 20 HA SER 20 7.749 -9.915 -9.915 139 1HB SER 20 HB2 SER 20 10.587 -10.477 -10.477 140 2HB SER 20 HB1 SER 20 10.088 -9.361 -9.361 141 HG SER 20 HG SER 20 10.973 -11.273 -11.273 142 H SER 21 HN SER 21 8.960 -11.327 -11.327 143 HA SER 21 HA SER 21 9.810 -9.429 -9.429 144 1HB SER 21 HB2 SER 21 8.044 -11.672 -11.672 145 2HB SER 21 HB1 SER 21 9.635 -11.070 -11.070 146 HG SER 21 HG SER 21 9.919 -12.992 -12.992 147 H GLY 22 HN GLY 22 6.283 -10.312 -10.312 148 1HA GLY 22 HA2 GLY 22 5.751 -8.710 -8.710 149 2HA GLY 22 HA1 GLY 22 4.572 -9.404 -9.404 150 H CYS 23 HN CYS 23 5.546 -8.179 -8.179 151 HA CYS 23 HA CYS 23 4.286 -5.630 -5.630 152 1HB CYS 23 HB2 CYS 23 4.003 -6.923 -6.923 153 2HB CYS 23 HB1 CYS 23 5.767 -6.929 -6.929 154 H ASP 24 HN ASP 24 7.647 -6.844 -6.844 155 HA ASP 24 HA ASP 24 8.893 -4.437 -4.437 156 1HB ASP 24 HB2 ASP 24 9.920 -6.739 -6.739 157 2HB ASP 24 HB1 ASP 24 10.046 -6.917 -6.917 158 H THR 25 HN THR 25 8.176 -6.185 -6.185 159 HA THR 25 HA THR 25 9.420 -4.400 -4.400 160 HB THR 25 HB THR 25 6.855 -5.978 -5.978 161 HG1 THR 25 HG1 THR 25 8.430 -7.399 -7.399 162 1HG2 THR 25 HG21 THR 25 9.038 -4.967 -4.967 163 2HG2 THR 25 HG23 THR 25 7.669 -6.049 -6.049 164 3HG2 THR 25 HG22 THR 25 7.341 -4.371 -4.371 165 H LEU 26 HN LEU 26 5.950 -4.466 -4.466 166 HA LEU 26 HA LEU 26 5.233 -2.267 -2.267 167 1HB LEU 26 HB2 LEU 26 3.847 -3.571 -3.571 168 2HB LEU 26 HB1 LEU 26 3.091 -2.278 -2.278 169 HG LEU 26 HG LEU 26 4.020 -4.977 -4.977 170 1HD1 LEU 26 HD12 LEU 26 1.205 -4.107 -4.107 171 2HD1 LEU 26 HD11 LEU 26 1.607 -5.620 -5.620 172 3HD1 LEU 26 HD13 LEU 26 2.252 -5.360 -5.360 173 1HD2 LEU 26 HD21 LEU 26 2.268 -2.720 -2.720 174 2HD2 LEU 26 HD23 LEU 26 3.909 -3.213 -3.213 175 3HD2 LEU 26 HD22 LEU 26 2.527 -4.341 -4.341 176 H CYS 27 HN CYS 27 6.039 -2.701 -2.701 177 HA CYS 27 HA CYS 27 5.459 -0.132 -0.132 178 1HB CYS 27 HB2 CYS 27 6.012 -2.163 -2.163 179 2HB CYS 27 HB1 CYS 27 7.723 -1.992 -1.992 180 H LYS 28 HN LYS 28 8.453 -1.542 -1.542 181 HA LYS 28 HA LYS 28 9.989 0.740 0.740 182 1HB LYS 28 HB2 LYS 28 11.011 -1.444 -1.444 183 2HB LYS 28 HB1 LYS 28 10.489 -1.388 -1.388 184 1HG LYS 28 HG2 LYS 28 11.966 0.504 0.504 185 2HG LYS 28 HG1 LYS 28 12.287 0.779 0.779 186 1HD LYS 28 HD2 LYS 28 13.151 -1.733 -1.733 187 2HD LYS 28 HD1 LYS 28 14.189 -0.299 -0.299 188 1HE LYS 28 HE2 LYS 28 13.048 -2.172 -2.172 189 2HE LYS 28 HE1 LYS 28 14.756 -2.105 -2.105 190 1HZ LYS 28 HZ2 LYS 28 13.282 0.110 0.110 191 2HZ LYS 28 HZ1 LYS 28 14.438 -0.904 -0.904 192 3HZ LYS 28 HZ3 LYS 28 14.892 0.154 0.154 193 H GLU 29 HN GLU 29 8.163 -0.240 -0.240 194 HA GLU 29 HA GLU 29 9.144 1.940 1.940 195 1HB GLU 29 HB2 GLU 29 7.432 1.354 1.354 196 2HB GLU 29 HB1 GLU 29 8.376 -0.070 -0.070 197 1HG GLU 29 HG2 GLU 29 6.506 -0.717 -0.717 198 2HG GLU 29 HG1 GLU 29 5.528 0.673 0.673 199 H LYS 30 HN LYS 30 6.755 1.866 1.866 200 HA LYS 30 HA LYS 30 5.499 4.326 4.326 201 1HB LYS 30 HB2 LYS 30 4.849 2.510 2.510 202 2HB LYS 30 HB1 LYS 30 3.984 4.050 4.050 203 1HG LYS 30 HG2 LYS 30 4.147 1.684 1.684 204 2HG LYS 30 HG1 LYS 30 2.801 1.934 1.934 205 1HD LYS 30 HD2 LYS 30 1.821 3.566 3.566 206 2HD LYS 30 HD1 LYS 30 3.353 4.379 4.379 207 1HE LYS 30 HE2 LYS 30 2.396 1.775 1.775 208 2HE LYS 30 HE1 LYS 30 2.108 3.446 3.446 209 1HZ LYS 30 HZ2 LYS 30 4.508 3.766 3.766 210 2HZ LYS 30 HZ1 LYS 30 4.741 2.166 2.166 211 3HZ LYS 30 HZ3 LYS 30 4.019 2.482 2.482 212 H GLY 31 HN GLY 31 8.238 3.435 3.435 213 1HA GLY 31 HA2 GLY 31 9.737 4.848 4.848 214 2HA GLY 31 HA1 GLY 31 8.488 6.140 6.140 215 H GLY 32 HN GLY 32 8.122 2.823 2.823 216 1HA GLY 32 HA2 GLY 32 8.255 3.967 3.967 217 2HA GLY 32 HA1 GLY 32 7.751 2.316 2.316 218 H THR 33 HN THR 33 9.846 3.273 3.273 219 HA THR 33 HA THR 33 12.338 2.807 2.807 220 HB THR 33 HB THR 33 11.797 3.876 3.876 221 HG1 THR 33 HG1 THR 33 10.830 5.314 5.314 222 1HG2 THR 33 HG21 THR 33 14.249 4.102 4.102 223 2HG2 THR 33 HG23 THR 33 14.076 4.916 4.916 224 3HG2 THR 33 HG22 THR 33 14.166 3.123 3.123 225 H SER 34 HN SER 34 10.042 1.163 1.163 226 HA SER 34 HA SER 34 11.619 -1.130 -1.130 227 1HB SER 34 HB2 SER 34 10.970 -0.043 -0.043 228 2HB SER 34 HB1 SER 34 11.637 -1.678 -1.678 229 HG SER 34 HG SER 34 13.115 0.287 0.287 230 H GLY 35 HN GLY 35 9.863 -2.950 -2.950 231 1HA GLY 35 HA2 GLY 35 7.351 -1.965 -1.965 232 2HA GLY 35 HA1 GLY 35 7.555 -2.490 -2.490 233 H HIS 36 HN HIS 36 5.960 -4.259 -4.259 234 HA HIS 36 HA HIS 36 7.531 -6.554 -6.554 235 1HB HIS 36 HB2 HIS 36 6.795 -7.422 -7.422 236 2HB HIS 36 HB1 HIS 36 8.030 -6.134 -6.134 237 HD1 HIS 36 HD1 HIS 36 7.139 -3.754 -3.754 238 HD2 HIS 36 HD2 HIS 36 4.313 -6.849 -6.849 239 HE1 HIS 36 HE1 HIS 36 5.248 -2.930 -2.930 240 HE2 HIS 36 HE2 HIS 36 3.583 -4.835 -4.835 241 H CYS 37 HN CYS 37 5.725 -8.316 -8.316 242 HA CYS 37 HA CYS 37 3.489 -7.202 -7.202 243 1HB CYS 37 HB2 CYS 37 4.862 -9.186 -9.186 244 2HB CYS 37 HB1 CYS 37 4.370 -10.093 -10.093 245 H GLY 38 HN GLY 38 1.128 -8.013 -8.013 246 1HA GLY 38 HA2 GLY 38 0.868 -9.170 -9.170 247 2HA GLY 38 HA1 GLY 38 0.770 -7.353 -7.353 248 H PHE 39 HN PHE 39 -1.600 -7.963 -7.963 249 HA PHE 39 HA PHE 39 -3.196 -8.227 -8.227 250 1HB PHE 39 HB2 PHE 39 -2.985 -10.471 -10.471 251 2HB PHE 39 HB1 PHE 39 -3.825 -9.550 -9.550 252 HD1 PHE 39 HD1 PHE 39 -6.232 -8.862 -8.862 253 HD2 PHE 39 HD2 PHE 39 -4.102 -11.327 -11.327 254 HE1 PHE 39 HE1 PHE 39 -8.376 -9.643 -9.643 255 HE2 PHE 39 HE2 PHE 39 -6.246 -12.124 -12.124 256 HZ PHE 39 HZ PHE 39 -8.392 -11.294 -11.294 257 H LYS 40 HN LYS 40 -5.061 -6.807 -6.807 258 HA LYS 40 HA LYS 40 -4.774 -5.125 -5.125 259 1HB LYS 40 HB2 LYS 40 -4.367 -3.713 -3.713 260 2HB LYS 40 HB1 LYS 40 -5.782 -4.464 -4.464 261 1HG LYS 40 HG2 LYS 40 -6.393 -2.221 -2.221 262 2HG LYS 40 HG1 LYS 40 -7.317 -3.420 -3.420 263 1HD LYS 40 HD2 LYS 40 -5.329 -3.071 -3.071 264 2HD LYS 40 HD1 LYS 40 -5.059 -1.553 -1.553 265 1HE LYS 40 HE2 LYS 40 -7.674 -2.483 -2.483 266 2HE LYS 40 HE1 LYS 40 -6.550 -1.185 -1.185 267 1HZ LYS 40 HZ1 LYS 40 -8.116 -1.139 -1.139 268 2HZ LYS 40 HZ3 LYS 40 -8.511 -0.333 -0.333 269 3HZ LYS 40 HZ2 LYS 40 -7.104 0.092 0.092 270 H VAL 41 HN VAL 41 -6.379 -5.846 -5.846 271 HA VAL 41 HA VAL 41 -8.328 -7.630 -7.630 272 HB VAL 41 HB VAL 41 -8.193 -6.707 -6.707 273 1HG1 VAL 41 HG13 VAL 41 -9.177 -9.282 -9.282 274 2HG1 VAL 41 HG12 VAL 41 -9.238 -8.972 -8.972 275 3HG1 VAL 41 HG11 VAL 41 -10.236 -7.975 -7.975 276 1HG2 VAL 41 HG21 VAL 41 -6.553 -8.926 -8.926 277 2HG2 VAL 41 HG23 VAL 41 -5.889 -7.461 -7.461 278 3HG2 VAL 41 HG22 VAL 41 -6.710 -8.726 -8.726 279 H GLY 42 HN GLY 42 -10.263 -6.909 -6.909 280 1HA GLY 42 HA2 GLY 42 -12.175 -5.502 -5.502 281 2HA GLY 42 HA1 GLY 42 -11.033 -4.143 -4.143 282 H HIS 43 HN HIS 43 -9.229 -5.726 -5.726 283 HA HIS 43 HA HIS 43 -10.747 -4.811 -4.811 284 1HB HIS 43 HB2 HIS 43 -7.800 -4.265 -4.265 285 2HB HIS 43 HB1 HIS 43 -8.472 -4.208 -4.208 286 HD1 HIS 43 HD1 HIS 43 -9.003 -1.912 -1.912 287 HD2 HIS 43 HD2 HIS 43 -9.487 -2.315 -2.315 288 HE1 HIS 43 HE1 HIS 43 -9.559 0.374 0.374 289 HE2 HIS 43 HE2 HIS 43 -9.869 0.091 0.091 290 H GLY 44 HN GLY 44 -7.484 -6.451 -6.451 291 1HA GLY 44 HA2 GLY 44 -8.128 -8.915 -8.915 292 2HA GLY 44 HA1 GLY 44 -7.963 -7.919 -7.919 293 H LEU 45 HN LEU 45 -6.005 -9.278 -9.278 294 HA LEU 45 HA LEU 45 -3.695 -9.111 -9.111 295 1HB LEU 45 HB2 LEU 45 -4.277 -10.812 -10.812 296 2HB LEU 45 HB1 LEU 45 -4.129 -9.499 -9.499 297 HG LEU 45 HG LEU 45 -1.671 -9.301 -9.301 298 1HD1 LEU 45 HD13 LEU 45 -1.668 -10.358 -10.358 299 2HD1 LEU 45 HD12 LEU 45 -2.144 -11.940 -11.940 300 3HD1 LEU 45 HD11 LEU 45 -0.552 -11.199 -11.199 301 1HD2 LEU 45 HD23 LEU 45 -2.472 -10.552 -10.552 302 2HD2 LEU 45 HD22 LEU 45 -1.030 -11.346 -11.346 303 3HD2 LEU 45 HD21 LEU 45 -2.668 -12.047 -12.047 304 H ALA 46 HN ALA 46 -1.937 -7.449 -7.449 305 HA ALA 46 HA ALA 46 -2.653 -5.104 -5.104 306 1HB ALA 46 HB1 ALA 46 -3.792 -4.847 -4.847 307 2HB ALA 46 HB3 ALA 46 -2.204 -5.071 -5.071 308 3HB ALA 46 HB2 ALA 46 -2.492 -3.631 -3.631 309 H CYS 47 HN CYS 47 -0.544 -3.345 -3.345 310 HA CYS 47 HA CYS 47 1.714 -5.169 -5.169 311 1HB CYS 47 HB2 CYS 47 1.815 -4.951 -4.951 312 2HB CYS 47 HB1 CYS 47 1.316 -3.247 -3.247 313 H TRP 48 HN TRP 48 3.448 -3.790 -3.790 314 HA TRP 48 HA TRP 48 2.209 -1.422 -1.422 315 1HB TRP 48 HB2 TRP 48 2.472 -3.203 -3.203 316 2HB TRP 48 HB1 TRP 48 4.167 -3.448 -3.448 317 HD1 TRP 48 HD1 TRP 48 5.936 -1.324 -1.324 318 HE1 TRP 48 HE1 TRP 48 5.933 0.293 0.293 319 HE3 TRP 48 HE3 TRP 48 1.135 -2.096 -2.096 320 HZ2 TRP 48 HZ2 TRP 48 4.014 1.260 1.260 321 HZ3 TRP 48 HZ3 TRP 48 0.281 -0.830 -0.830 322 HH2 TRP 48 HH2 TRP 48 1.699 0.824 0.824 323 H CYS 49 HN CYS 49 3.697 0.401 0.401 324 HA CYS 49 HA CYS 49 6.297 -0.059 -0.059 325 1HB CYS 49 HB2 CYS 49 4.390 2.166 2.166 326 2HB CYS 49 HB1 CYS 49 6.171 2.224 2.224 327 H ASN 50 HN ASN 50 7.813 1.213 1.213 328 HA ASN 50 HA ASN 50 6.921 2.913 2.913 329 1HB ASN 50 HB2 ASN 50 8.866 0.698 0.698 330 2HB ASN 50 HB1 ASN 50 9.792 2.208 2.208 331 1HD2 ASN 50 HD21 ASN 50 9.044 2.225 2.225 332 2HD2 ASN 50 HD22 ASN 50 10.064 2.741 2.741 333 H ALA 51 HN ALA 51 7.443 5.028 5.028 334 HA ALA 51 HA ALA 51 8.134 6.846 6.846 335 1HB ALA 51 HB2 ALA 51 10.336 6.337 6.337 336 2HB ALA 51 HB1 ALA 51 10.766 5.435 5.435 337 3HB ALA 51 HB3 ALA 51 10.498 7.213 7.213 338 H LEU 52 HN LEU 52 6.395 6.421 6.421 339 HA LEU 52 HA LEU 52 7.215 6.501 6.501 340 1HB LEU 52 HB2 LEU 52 4.474 6.476 6.476 341 2HB LEU 52 HB1 LEU 52 4.615 7.053 7.053 342 HG LEU 52 HG LEU 52 5.575 4.278 4.278 343 1HD1 LEU 52 HD11 LEU 52 2.739 5.130 5.130 344 2HD1 LEU 52 HD13 LEU 52 3.324 3.429 3.429 345 3HD1 LEU 52 HD12 LEU 52 3.204 4.400 4.400 346 1HD2 LEU 52 HD23 LEU 52 6.268 5.299 5.299 347 2HD2 LEU 52 HD22 LEU 52 5.366 3.754 3.754 348 3HD2 LEU 52 HD21 LEU 52 4.553 5.316 5.316 349 HA PRO 53 HA PRO 53 6.934 10.905 10.905 350 1HB PRO 53 HB2 PRO 53 6.716 12.006 12.006 351 2HB PRO 53 HB1 PRO 53 8.231 11.221 11.221 352 1HG PRO 53 HG1 PRO 53 6.062 10.017 10.017 353 2HG PRO 53 HG2 PRO 53 7.859 9.934 9.934 354 1HD PRO 53 HD1 PRO 53 6.263 7.930 7.930 355 2HD PRO 53 HD2 PRO 53 8.016 8.162 8.162 356 H ASP 54 HN ASP 54 5.277 12.775 12.775 357 HA ASP 54 HA ASP 54 2.930 11.538 11.538 358 1HB ASP 54 HB2 ASP 54 3.623 14.473 14.473 359 2HB ASP 54 HB1 ASP 54 2.125 13.926 13.926 360 H ASN 55 HN ASN 55 3.818 12.394 12.394 361 HA ASN 55 HA ASN 55 1.165 13.158 13.158 362 1HB ASN 55 HB2 ASN 55 2.195 13.237 13.237 363 2HB ASN 55 HB1 ASN 55 3.045 14.275 14.275 364 1HD2 ASN 55 HD22 ASN 55 5.150 11.322 11.322 365 2HD2 ASN 55 HD21 ASN 55 3.516 11.700 11.700 366 H VAL 56 HN VAL 56 2.291 10.285 10.285 367 HA VAL 56 HA VAL 56 0.889 8.772 8.772 368 HB VAL 56 HB VAL 56 2.468 7.619 7.619 369 1HG1 VAL 56 HG12 VAL 56 0.808 6.148 6.148 370 2HG1 VAL 56 HG11 VAL 56 1.620 6.540 6.540 371 3HG1 VAL 56 HG13 VAL 56 2.495 5.614 5.614 372 1HG2 VAL 56 HG21 VAL 56 3.509 8.502 8.502 373 2HG2 VAL 56 HG23 VAL 56 4.052 9.090 9.090 374 3HG2 VAL 56 HG22 VAL 56 4.394 7.408 7.408 375 H GLY 57 HN GLY 57 -1.267 8.701 8.701 376 1HA GLY 57 HA2 GLY 57 -2.123 8.766 8.766 377 2HA GLY 57 HA1 GLY 57 -3.134 8.689 8.689 378 H ILE 58 HN ILE 58 -3.464 6.822 6.822 379 HA ILE 58 HA ILE 58 -2.576 4.259 4.259 380 HB ILE 58 HB ILE 58 -1.679 3.663 3.663 381 1HG1 ILE 58 HG12 ILE 58 -1.374 6.707 6.707 382 2HG1 ILE 58 HG11 ILE 58 -2.655 5.739 5.739 383 1HG2 ILE 58 HG23 ILE 58 -0.320 4.239 4.239 384 2HG2 ILE 58 HG22 ILE 58 -0.074 5.885 5.885 385 3HG2 ILE 58 HG21 ILE 58 0.554 4.449 4.449 386 1HD1 ILE 58 HD11 ILE 58 -0.897 4.240 4.240 387 2HD1 ILE 58 HD13 ILE 58 0.385 5.296 5.296 388 3HD1 ILE 58 HD12 ILE 58 -0.755 5.955 5.955 389 H ILE 59 HN ILE 59 -3.376 3.583 3.583 390 HA ILE 59 HA ILE 59 -6.230 3.507 3.507 391 HB ILE 59 HB ILE 59 -4.532 2.666 2.666 392 1HG1 ILE 59 HG12 ILE 59 -5.666 0.412 0.412 393 2HG1 ILE 59 HG11 ILE 59 -6.156 1.125 1.125 394 1HG2 ILE 59 HG21 ILE 59 -6.743 3.591 3.591 395 2HG2 ILE 59 HG23 ILE 59 -7.599 2.506 2.506 396 3HG2 ILE 59 HG22 ILE 59 -6.657 1.808 1.808 397 1HD1 ILE 59 HD12 ILE 59 -3.251 0.862 0.862 398 2HD1 ILE 59 HD11 ILE 59 -4.053 -0.306 -0.306 399 3HD1 ILE 59 HD13 ILE 59 -3.715 1.382 1.382 400 H VAL 60 HN VAL 60 -7.421 5.310 5.310 401 HA VAL 60 HA VAL 60 -6.137 7.529 7.529 402 HB VAL 60 HB VAL 60 -6.287 7.012 7.012 403 1HG1 VAL 60 HG13 VAL 60 -8.656 7.633 7.633 404 2HG1 VAL 60 HG12 VAL 60 -8.291 9.248 9.248 405 3HG1 VAL 60 HG11 VAL 60 -7.641 8.810 8.810 406 1HG2 VAL 60 HG23 VAL 60 -4.540 8.252 8.252 407 2HG2 VAL 60 HG22 VAL 60 -5.188 9.194 9.194 408 3HG2 VAL 60 HG21 VAL 60 -5.683 9.622 9.622 409 H GLU 61 HN GLU 61 -7.699 8.806 8.806 410 HA GLU 61 HA GLU 61 -9.387 9.112 9.112 411 1HB GLU 61 HB2 GLU 61 -10.869 9.352 9.352 412 2HB GLU 61 HB1 GLU 61 -11.082 7.583 7.583 413 1HG GLU 61 HG2 GLU 61 -12.247 7.622 7.622 414 2HG GLU 61 HG1 GLU 61 -11.947 9.400 9.400 415 H GLY 62 HN GLY 62 -9.943 5.791 5.791 416 1HA GLY 62 HA2 GLY 62 -8.751 4.216 4.216 417 2HA GLY 62 HA1 GLY 62 -10.068 4.776 4.776 418 H GLU 63 HN GLU 63 -12.079 5.198 5.198 419 HA GLU 63 HA GLU 63 -13.582 3.224 3.224 420 1HB GLU 63 HB2 GLU 63 -14.281 5.471 5.471 421 2HB GLU 63 HB1 GLU 63 -13.946 4.974 4.974 422 1HG GLU 63 HG2 GLU 63 -15.713 3.160 3.160 423 2HG GLU 63 HG1 GLU 63 -15.985 3.647 3.647 424 H LYS 64 HN LYS 64 -12.912 3.536 3.536 425 HA LYS 64 HA LYS 64 -12.257 0.913 0.913 426 1HB LYS 64 HB2 LYS 64 -14.914 0.810 0.810 427 2HB LYS 64 HB1 LYS 64 -15.108 1.472 1.472 428 1HG LYS 64 HG2 LYS 64 -13.751 -0.591 -0.591 429 2HG LYS 64 HG1 LYS 64 -13.707 -1.147 -1.147 430 1HD LYS 64 HD2 LYS 64 -16.226 -1.193 -1.193 431 2HD LYS 64 HD1 LYS 64 -16.254 -0.730 -0.730 432 1HE LYS 64 HE2 LYS 64 -14.958 -3.303 -3.303 433 2HE LYS 64 HE1 LYS 64 -16.570 -3.203 -3.203 434 1HZ LYS 64 HZ1 LYS 64 -15.436 -2.414 -2.414 435 2HZ LYS 64 HZ3 LYS 64 -13.930 -2.576 -2.576 436 3HZ LYS 64 HZ2 LYS 64 -14.891 -3.947 -3.947 437 H CYS 65 HN CYS 65 -13.302 1.005 1.005 438 HA CYS 65 HA CYS 65 -11.520 3.091 3.091 439 1HB CYS 65 HB2 CYS 65 -11.358 0.696 0.696 440 2HB CYS 65 HB1 CYS 65 -12.918 0.913 0.913 441 H HIS 66 HN HIS 66 -12.065 4.654 4.654 442 HA HIS 66 HA HIS 66 -14.941 5.065 5.065 443 1HB HIS 66 HB2 HIS 66 -14.595 7.551 7.551 444 2HB HIS 66 HB1 HIS 66 -14.512 6.446 6.446 445 HD1 HIS 66 HD1 HIS 66 -12.160 8.532 8.532 446 HD2 HIS 66 HD2 HIS 66 -12.227 6.394 6.394 447 HE1 HIS 66 HE1 HIS 66 -10.026 9.093 9.093 448 HE2 HIS 66 HE2 HIS 66 -10.120 7.800 7.800 449 H SER 67 HN SER 67 -14.516 7.600 7.600 450 HA SER 67 HA SER 67 -12.497 7.566 7.566 451 1HB SER 67 HB2 SER 67 -15.208 6.310 6.310 452 2HB SER 67 HB1 SER 67 -14.080 7.110 7.110 453 HG SER 67 HG SER 67 -13.165 5.083 5.083 454 1HN NH2 68 H1 NH2 68 -13.685 9.417 9.417 455 2HN NH2 68 H2 NH2 68 -14.692 10.504 10.504 Start of MODEL 12 1 1H VAL 1 HT1 VAL 1 6.786 12.223 12.223 2 2H VAL 1 HT3 VAL 1 8.016 11.379 11.379 3 3H VAL 1 HT2 VAL 1 8.322 12.069 12.069 4 HA VAL 1 HA VAL 1 6.749 10.626 10.626 5 HB VAL 1 HB VAL 1 7.952 8.435 8.435 6 1HG1 VAL 1 HG13 VAL 1 8.836 10.198 10.198 7 2HG1 VAL 1 HG12 VAL 1 9.823 10.885 10.885 8 3HG1 VAL 1 HG11 VAL 1 10.151 9.220 9.220 9 1HG2 VAL 1 HG21 VAL 1 8.351 8.527 8.527 10 2HG2 VAL 1 HG23 VAL 1 9.873 8.267 8.267 11 3HG2 VAL 1 HG22 VAL 1 9.505 9.891 9.891 12 H ARG 2 HN ARG 2 5.469 8.554 8.554 13 HA ARG 2 HA ARG 2 4.163 8.349 8.349 14 1HB ARG 2 HB2 ARG 2 3.150 7.079 7.079 15 2HB ARG 2 HB1 ARG 2 2.352 7.083 7.083 16 1HG ARG 2 HG2 ARG 2 1.092 8.564 8.564 17 2HG ARG 2 HG1 ARG 2 2.216 9.701 9.701 18 1HD ARG 2 HD2 ARG 2 3.222 10.349 10.349 19 2HD ARG 2 HD1 ARG 2 2.955 8.724 8.724 20 HE ARG 2 HE ARG 2 0.892 9.385 9.385 21 1HH1 ARG 2 HH11 ARG 2 1.831 11.764 11.764 22 2HH1 ARG 2 HH12 ARG 2 0.527 12.838 12.838 23 1HH2 ARG 2 HH21 ARG 2 -0.787 10.858 10.858 24 2HH2 ARG 2 HH22 ARG 2 -0.984 12.321 12.321 25 H ASP 3 HN ASP 3 3.673 5.978 5.978 26 HA ASP 3 HA ASP 3 5.044 4.012 4.012 27 1HB ASP 3 HB2 ASP 3 4.639 3.765 3.765 28 2HB ASP 3 HB1 ASP 3 5.373 2.552 2.552 29 H GLY 4 HN GLY 4 3.182 2.528 2.528 30 1HA GLY 4 HA2 GLY 4 1.003 2.512 2.512 31 2HA GLY 4 HA1 GLY 4 0.667 3.501 3.501 32 H TYR 5 HN TYR 5 -0.875 1.449 1.449 33 HA TYR 5 HA TYR 5 0.519 -0.646 -0.646 34 1HB TYR 5 HB2 TYR 5 -2.476 0.073 0.073 35 2HB TYR 5 HB1 TYR 5 -1.866 -1.278 -1.278 36 HD1 TYR 5 HD1 TYR 5 -0.868 -3.250 -3.250 37 HD2 TYR 5 HD2 TYR 5 -2.454 -0.108 -0.108 38 HE1 TYR 5 HE1 TYR 5 -1.008 -4.812 -4.812 39 HE2 TYR 5 HE2 TYR 5 -2.559 -1.660 -1.660 40 HH TYR 5 HH TYR 5 -2.362 -5.100 -5.100 41 H ILE 6 HN ILE 6 0.638 -0.457 -0.457 42 HA ILE 6 HA ILE 6 -0.137 2.164 2.164 43 HB ILE 6 HB ILE 6 2.225 1.550 1.550 44 1HG1 ILE 6 HG12 ILE 6 0.674 1.859 1.859 45 2HG1 ILE 6 HG11 ILE 6 1.116 3.172 3.172 46 1HG2 ILE 6 HG21 ILE 6 2.006 -0.878 -0.878 47 2HG2 ILE 6 HG23 ILE 6 1.137 -0.701 -0.701 48 3HG2 ILE 6 HG22 ILE 6 2.856 -0.217 -0.217 49 1HD1 ILE 6 HD13 ILE 6 3.585 2.510 2.510 50 2HD1 ILE 6 HD12 ILE 6 3.018 1.437 1.437 51 3HD1 ILE 6 HD11 ILE 6 2.736 3.213 3.213 52 H ALA 7 HN ALA 7 -1.301 2.317 2.317 53 HA ALA 7 HA ALA 7 -2.688 0.103 0.103 54 1HB ALA 7 HB1 ALA 7 -4.094 2.529 2.529 55 2HB ALA 7 HB3 ALA 7 -4.930 1.349 1.349 56 3HB ALA 7 HB2 ALA 7 -4.261 0.800 0.800 57 H GLN 8 HN GLN 8 -4.431 1.598 1.598 58 HA GLN 8 HA GLN 8 -2.879 3.401 3.401 59 1HB GLN 8 HB2 GLN 8 -5.789 2.358 2.358 60 2HB GLN 8 HB1 GLN 8 -4.916 3.293 3.293 61 1HG GLN 8 HG2 GLN 8 -3.315 1.422 1.422 62 2HG GLN 8 HG1 GLN 8 -4.082 0.482 0.482 63 1HE2 GLN 8 HE21 GLN 8 -5.591 -0.985 -0.985 64 2HE2 GLN 8 HE22 GLN 8 -4.144 -1.068 -1.068 65 HA PRO 9 HA PRO 9 -4.729 6.605 6.605 66 1HB PRO 9 HB2 PRO 9 -5.090 8.166 8.166 67 2HB PRO 9 HB1 PRO 9 -4.395 8.773 8.773 68 1HG PRO 9 HG1 PRO 9 -2.725 8.042 8.042 69 2HG PRO 9 HG2 PRO 9 -2.370 7.439 7.439 70 1HD PRO 9 HD1 PRO 9 -3.761 5.917 5.917 71 2HD PRO 9 HD2 PRO 9 -2.451 5.385 5.385 72 H GLU 10 HN GLU 10 -6.825 4.765 4.765 73 HA GLU 10 HA GLU 10 -9.084 6.634 6.634 74 1HB GLU 10 HB2 GLU 10 -9.167 3.628 3.628 75 2HB GLU 10 HB1 GLU 10 -10.286 4.896 4.896 76 1HG GLU 10 HG2 GLU 10 -7.367 4.464 4.464 77 2HG GLU 10 HG1 GLU 10 -8.859 4.034 4.034 78 H ASN 11 HN ASN 11 -7.454 5.409 5.409 79 HA ASN 11 HA ASN 11 -7.651 4.728 4.728 80 1HB ASN 11 HB2 ASN 11 -9.755 6.249 6.249 81 2HB ASN 11 HB1 ASN 11 -10.732 4.756 4.756 82 1HD2 ASN 11 HD21 ASN 11 -10.499 4.936 4.936 83 2HD2 ASN 11 HD22 ASN 11 -11.555 5.113 5.113 84 H CYS 12 HN CYS 12 -6.917 2.870 2.870 85 HA CYS 12 HA CYS 12 -8.926 0.693 0.693 86 1HB CYS 12 HB2 CYS 12 -7.510 1.903 1.903 87 2HB CYS 12 HB1 CYS 12 -6.836 0.290 0.290 88 H VAL 13 HN VAL 13 -6.841 -1.287 -1.287 89 HA VAL 13 HA VAL 13 -4.829 -1.134 -1.134 90 HB VAL 13 HB VAL 13 -4.966 -3.657 -3.657 91 1HG1 VAL 13 HG13 VAL 13 -7.099 -1.869 -1.869 92 2HG1 VAL 13 HG12 VAL 13 -6.493 -3.445 -3.445 93 3HG1 VAL 13 HG11 VAL 13 -5.385 -2.037 -2.037 94 1HG2 VAL 13 HG22 VAL 13 -6.687 -4.156 -4.156 95 2HG2 VAL 13 HG21 VAL 13 -7.187 -4.709 -4.709 96 3HG2 VAL 13 HG23 VAL 13 -7.917 -3.211 -3.211 97 H TYR 14 HN TYR 14 -3.081 -2.607 -2.607 98 HA TYR 14 HA TYR 14 -3.441 -2.875 -2.875 99 1HB TYR 14 HB2 TYR 14 -1.193 -1.746 -1.746 100 2HB TYR 14 HB1 TYR 14 -0.633 -3.085 -3.085 101 HD1 TYR 14 HD1 TYR 14 -1.906 -2.805 -2.805 102 HD2 TYR 14 HD2 TYR 14 -0.355 0.187 0.187 103 HE1 TYR 14 HE1 TYR 14 -1.552 -1.295 -1.295 104 HE2 TYR 14 HE2 TYR 14 -0.080 1.745 1.745 105 HH TYR 14 HH TYR 14 -0.901 0.810 0.810 106 H HIS 15 HN HIS 15 -3.138 -5.235 -5.235 107 HA HIS 15 HA HIS 15 -3.213 -6.677 -6.677 108 1HB HIS 15 HB2 HIS 15 -3.682 -7.535 -7.535 109 2HB HIS 15 HB1 HIS 15 -3.502 -8.713 -8.713 110 HD1 HIS 15 HD1 HIS 15 -5.667 -5.567 -5.567 111 HD2 HIS 15 HD2 HIS 15 -5.837 -9.396 -9.396 112 HE1 HIS 15 HE1 HIS 15 -7.981 -5.851 -5.851 113 HE2 HIS 15 HE2 HIS 15 -8.045 -8.172 -8.172 114 H CYS 16 HN CYS 16 -1.645 -8.160 -8.160 115 HA CYS 16 HA CYS 16 0.948 -7.618 -7.618 116 1HB CYS 16 HB2 CYS 16 0.332 -7.617 -7.617 117 2HB CYS 16 HB1 CYS 16 0.508 -9.384 -9.384 118 H PHE 17 HN PHE 17 2.345 -9.925 -9.925 119 HA PHE 17 HA PHE 17 0.906 -11.949 -11.949 120 1HB PHE 17 HB2 PHE 17 3.786 -10.788 -10.788 121 2HB PHE 17 HB1 PHE 17 3.096 -12.209 -12.209 122 HD1 PHE 17 HD2 PHE 17 1.403 -11.888 -11.888 123 HD2 PHE 17 HD1 PHE 17 3.005 -8.486 -8.486 124 HE1 PHE 17 HE2 PHE 17 0.400 -10.382 -10.382 125 HE2 PHE 17 HE1 PHE 17 1.999 -6.984 -6.984 126 HZ PHE 17 HZ PHE 17 0.694 -7.922 -7.922 127 HA PRO 18 HA PRO 18 3.123 -13.619 -13.619 128 1HB PRO 18 HB2 PRO 18 2.035 -16.103 -16.103 129 2HB PRO 18 HB1 PRO 18 2.262 -15.921 -15.921 130 1HG PRO 18 HG1 PRO 18 -0.198 -15.526 -15.526 131 2HG PRO 18 HG2 PRO 18 0.387 -14.378 -14.378 132 1HD PRO 18 HD1 PRO 18 0.214 -13.911 -13.911 133 2HD PRO 18 HD2 PRO 18 0.121 -12.744 -12.744 134 H GLY 19 HN GLY 19 4.801 -12.679 -12.679 135 1HA GLY 19 HA2 GLY 19 7.049 -14.235 -14.235 136 2HA GLY 19 HA1 GLY 19 6.118 -14.002 -14.002 137 H SER 20 HN SER 20 7.298 -12.363 -12.363 138 HA SER 20 HA SER 20 5.988 -10.179 -10.179 139 1HB SER 20 HB2 SER 20 8.945 -10.260 -10.260 140 2HB SER 20 HB1 SER 20 7.555 -9.506 -9.506 141 HG SER 20 HG SER 20 8.297 -11.573 -11.573 142 H SER 21 HN SER 21 9.012 -10.683 -10.683 143 HA SER 21 HA SER 21 9.549 -8.086 -8.086 144 1HB SER 21 HB2 SER 21 10.222 -10.533 -10.533 145 2HB SER 21 HB1 SER 21 11.099 -8.950 -8.950 146 HG SER 21 HG SER 21 11.955 -9.405 -9.405 147 H GLY 22 HN GLY 22 6.932 -9.903 -9.903 148 1HA GLY 22 HA2 GLY 22 6.866 -8.429 -8.429 149 2HA GLY 22 HA1 GLY 22 5.468 -9.177 -9.177 150 H CYS 23 HN CYS 23 5.345 -7.804 -7.804 151 HA CYS 23 HA CYS 23 4.422 -5.268 -5.268 152 1HB CYS 23 HB2 CYS 23 3.091 -6.890 -6.890 153 2HB CYS 23 HB1 CYS 23 3.940 -5.933 -5.933 154 H ASP 24 HN ASP 24 7.042 -6.561 -6.561 155 HA ASP 24 HA ASP 24 7.791 -4.089 -4.089 156 1HB ASP 24 HB2 ASP 24 8.783 -6.468 -6.468 157 2HB ASP 24 HB1 ASP 24 9.847 -6.173 -6.173 158 H THR 25 HN THR 25 8.340 -5.551 -5.551 159 HA THR 25 HA THR 25 10.025 -3.489 -3.489 160 HB THR 25 HB THR 25 8.047 -5.111 -5.111 161 HG1 THR 25 HG1 THR 25 9.423 -6.509 -6.509 162 1HG2 THR 25 HG21 THR 25 10.680 -3.620 -3.620 163 2HG2 THR 25 HG23 THR 25 9.723 -4.656 -4.656 164 3HG2 THR 25 HG22 THR 25 9.024 -3.126 -3.126 165 H LEU 26 HN LEU 26 6.391 -3.860 -3.860 166 HA LEU 26 HA LEU 26 5.914 -1.454 -1.454 167 1HB LEU 26 HB2 LEU 26 4.122 -2.767 -2.767 168 2HB LEU 26 HB1 LEU 26 3.647 -1.468 -1.468 169 HG LEU 26 HG LEU 26 4.462 -4.325 -4.325 170 1HD1 LEU 26 HD12 LEU 26 2.208 -4.164 -4.164 171 2HD1 LEU 26 HD11 LEU 26 1.735 -2.871 -2.871 172 3HD1 LEU 26 HD13 LEU 26 2.075 -4.541 -4.541 173 1HD2 LEU 26 HD22 LEU 26 3.543 -2.010 -2.010 174 2HD2 LEU 26 HD21 LEU 26 5.185 -2.763 -2.763 175 3HD2 LEU 26 HD23 LEU 26 3.768 -3.730 -3.730 176 H CYS 27 HN CYS 27 6.144 -2.178 -2.178 177 HA CYS 27 HA CYS 27 5.733 0.340 0.340 178 1HB CYS 27 HB2 CYS 27 6.034 -1.825 -1.825 179 2HB CYS 27 HB1 CYS 27 7.787 -1.754 -1.754 180 H LYS 28 HN LYS 28 8.822 -1.132 -1.132 181 HA LYS 28 HA LYS 28 10.355 1.059 1.059 182 1HB LYS 28 HB2 LYS 28 11.090 -1.385 -1.385 183 2HB LYS 28 HB1 LYS 28 11.079 -0.810 -0.810 184 1HG LYS 28 HG2 LYS 28 13.352 -0.607 -0.607 185 2HG LYS 28 HG1 LYS 28 12.694 1.061 1.061 186 1HD LYS 28 HD2 LYS 28 12.177 0.672 0.672 187 2HD LYS 28 HD1 LYS 28 13.085 -0.867 -0.867 188 1HE LYS 28 HE2 LYS 28 14.548 0.896 0.896 189 2HE LYS 28 HE1 LYS 28 15.134 0.480 0.480 190 1HZ LYS 28 HZ3 LYS 28 13.395 2.785 2.785 191 2HZ LYS 28 HZ2 LYS 28 15.059 2.849 2.849 192 3HZ LYS 28 HZ1 LYS 28 13.960 2.402 2.402 193 H GLU 29 HN GLU 29 8.700 0.319 0.319 194 HA GLU 29 HA GLU 29 9.954 2.568 2.568 195 1HB GLU 29 HB2 GLU 29 8.486 2.211 2.211 196 2HB GLU 29 HB1 GLU 29 9.338 0.719 0.719 197 1HG GLU 29 HG2 GLU 29 7.244 -0.004 -0.004 198 2HG GLU 29 HG1 GLU 29 6.364 1.414 1.414 199 H LYS 30 HN LYS 30 6.937 2.235 2.235 200 HA LYS 30 HA LYS 30 6.043 4.855 4.855 201 1HB LYS 30 HB2 LYS 30 5.326 3.280 3.280 202 2HB LYS 30 HB1 LYS 30 4.542 4.806 4.806 203 1HG LYS 30 HG2 LYS 30 4.453 2.106 2.106 204 2HG LYS 30 HG1 LYS 30 3.142 2.826 2.826 205 1HD LYS 30 HD2 LYS 30 2.918 4.691 4.691 206 2HD LYS 30 HD1 LYS 30 4.294 4.018 4.018 207 1HE LYS 30 HE2 LYS 30 3.019 1.892 1.892 208 2HE LYS 30 HE1 LYS 30 1.598 2.584 2.584 209 1HZ LYS 30 HZ2 LYS 30 2.721 4.178 4.178 210 2HZ LYS 30 HZ1 LYS 30 1.942 2.734 2.734 211 3HZ LYS 30 HZ3 LYS 30 1.106 3.913 3.913 212 H GLY 31 HN GLY 31 7.980 3.443 3.443 213 1HA GLY 31 HA2 GLY 31 10.001 4.589 4.589 214 2HA GLY 31 HA1 GLY 31 9.108 6.158 6.158 215 H GLY 32 HN GLY 32 8.322 2.923 2.923 216 1HA GLY 32 HA2 GLY 32 8.450 4.103 4.103 217 2HA GLY 32 HA1 GLY 32 7.720 2.530 2.530 218 H THR 33 HN THR 33 10.099 3.238 3.238 219 HA THR 33 HA THR 33 12.331 2.476 2.476 220 HB THR 33 HB THR 33 12.527 3.830 3.830 221 HG1 THR 33 HG1 THR 33 11.146 5.106 5.106 222 1HG2 THR 33 HG21 THR 33 14.295 3.852 3.852 223 2HG2 THR 33 HG23 THR 33 14.637 4.730 4.730 224 3HG2 THR 33 HG22 THR 33 14.658 2.933 2.933 225 H SER 34 HN SER 34 10.169 0.925 0.925 226 HA SER 34 HA SER 34 11.721 -1.329 -1.329 227 1HB SER 34 HB2 SER 34 11.088 -0.478 -0.478 228 2HB SER 34 HB1 SER 34 11.486 -2.172 -2.172 229 HG SER 34 HG SER 34 13.213 -0.109 -0.109 230 H GLY 35 HN GLY 35 9.920 -3.237 -3.237 231 1HA GLY 35 HA2 GLY 35 7.390 -2.374 -2.374 232 2HA GLY 35 HA1 GLY 35 7.647 -2.477 -2.477 233 H HIS 36 HN HIS 36 5.895 -4.407 -4.407 234 HA HIS 36 HA HIS 36 7.082 -6.801 -6.801 235 1HB HIS 36 HB2 HIS 36 6.876 -7.958 -7.958 236 2HB HIS 36 HB1 HIS 36 8.219 -6.781 -6.781 237 HD1 HIS 36 HD1 HIS 36 7.580 -4.374 -4.374 238 HD2 HIS 36 HD2 HIS 36 5.125 -7.641 -7.641 239 HE1 HIS 36 HE1 HIS 36 6.308 -3.777 -3.777 240 HE2 HIS 36 HE2 HIS 36 4.851 -5.777 -5.777 241 H CYS 37 HN CYS 37 5.085 -8.449 -8.449 242 HA CYS 37 HA CYS 37 2.706 -7.096 -7.096 243 1HB CYS 37 HB2 CYS 37 3.143 -9.991 -9.991 244 2HB CYS 37 HB1 CYS 37 1.634 -9.388 -9.388 245 H GLY 38 HN GLY 38 0.552 -7.445 -7.445 246 1HA GLY 38 HA2 GLY 38 0.738 -8.055 -8.055 247 2HA GLY 38 HA1 GLY 38 0.580 -6.257 -6.257 248 H PHE 39 HN PHE 39 -1.816 -7.056 -7.056 249 HA PHE 39 HA PHE 39 -3.466 -7.361 -7.361 250 1HB PHE 39 HB2 PHE 39 -3.234 -9.679 -9.679 251 2HB PHE 39 HB1 PHE 39 -3.944 -8.854 -8.854 252 HD1 PHE 39 HD1 PHE 39 -6.343 -7.906 -7.906 253 HD2 PHE 39 HD2 PHE 39 -4.580 -10.612 -10.612 254 HE1 PHE 39 HE1 PHE 39 -8.595 -8.576 -8.576 255 HE2 PHE 39 HE2 PHE 39 -6.828 -11.286 -11.286 256 HZ PHE 39 HZ PHE 39 -8.844 -10.281 -10.281 257 H LYS 40 HN LYS 40 -5.218 -5.829 -5.829 258 HA LYS 40 HA LYS 40 -4.816 -4.251 -4.251 259 1HB LYS 40 HB2 LYS 40 -4.441 -3.039 -3.039 260 2HB LYS 40 HB1 LYS 40 -6.168 -3.331 -3.331 261 1HG LYS 40 HG2 LYS 40 -4.942 -1.672 -1.672 262 2HG LYS 40 HG1 LYS 40 -5.759 -1.053 -1.053 263 1HD LYS 40 HD2 LYS 40 -7.923 -2.103 -2.103 264 2HD LYS 40 HD1 LYS 40 -7.080 -2.550 -2.550 265 1HE LYS 40 HE2 LYS 40 -6.558 -0.105 -0.105 266 2HE LYS 40 HE1 LYS 40 -7.570 0.317 0.317 267 1HZ LYS 40 HZ2 LYS 40 -8.482 -1.176 -1.176 268 2HZ LYS 40 HZ1 LYS 40 -8.779 0.457 0.457 269 3HZ LYS 40 HZ3 LYS 40 -9.438 -0.748 -0.748 270 H VAL 41 HN VAL 41 -6.255 -5.360 -5.360 271 HA VAL 41 HA VAL 41 -8.532 -6.652 -6.652 272 HB VAL 41 HB VAL 41 -8.168 -5.950 -5.950 273 1HG1 VAL 41 HG13 VAL 41 -10.378 -6.938 -6.938 274 2HG1 VAL 41 HG12 VAL 41 -9.427 -8.403 -8.403 275 3HG1 VAL 41 HG11 VAL 41 -9.573 -7.928 -7.928 276 1HG2 VAL 41 HG22 VAL 41 -6.910 -8.321 -8.321 277 2HG2 VAL 41 HG21 VAL 41 -5.995 -6.981 -6.981 278 3HG2 VAL 41 HG23 VAL 41 -6.943 -8.126 -8.126 279 H GLY 42 HN GLY 42 -10.389 -5.619 -5.619 280 1HA GLY 42 HA2 GLY 42 -11.987 -3.837 -3.837 281 2HA GLY 42 HA1 GLY 42 -10.528 -2.770 -2.770 282 H HIS 43 HN HIS 43 -9.284 -4.267 -4.267 283 HA HIS 43 HA HIS 43 -11.300 -3.844 -3.844 284 1HB HIS 43 HB2 HIS 43 -8.362 -2.970 -2.970 285 2HB HIS 43 HB1 HIS 43 -9.276 -3.270 -3.270 286 HD1 HIS 43 HD1 HIS 43 -8.446 -0.594 -0.594 287 HD2 HIS 43 HD2 HIS 43 -11.887 -1.575 -1.575 288 HE1 HIS 43 HE1 HIS 43 -9.903 1.462 1.462 289 HE2 HIS 43 HE2 HIS 43 -11.950 0.845 0.845 290 H GLY 44 HN GLY 44 -7.881 -5.287 -5.287 291 1HA GLY 44 HA2 GLY 44 -8.639 -7.828 -7.828 292 2HA GLY 44 HA1 GLY 44 -8.593 -7.029 -7.029 293 H LEU 45 HN LEU 45 -6.721 -8.367 -8.367 294 HA LEU 45 HA LEU 45 -4.307 -8.245 -8.245 295 1HB LEU 45 HB2 LEU 45 -5.077 -10.076 -10.076 296 2HB LEU 45 HB1 LEU 45 -4.961 -8.879 -8.879 297 HG LEU 45 HG LEU 45 -2.472 -8.726 -8.726 298 1HD1 LEU 45 HD13 LEU 45 -2.923 -11.207 -11.207 299 2HD1 LEU 45 HD12 LEU 45 -1.338 -10.598 -10.598 300 3HD1 LEU 45 HD11 LEU 45 -2.304 -9.597 -9.597 301 1HD2 LEU 45 HD23 LEU 45 -3.455 -10.136 -10.136 302 2HD2 LEU 45 HD22 LEU 45 -1.973 -10.894 -10.894 303 3HD2 LEU 45 HD21 LEU 45 -3.590 -11.523 -11.523 304 H ALA 46 HN ALA 46 -2.497 -6.661 -6.661 305 HA ALA 46 HA ALA 46 -3.120 -4.467 -4.467 306 1HB ALA 46 HB2 ALA 46 -2.615 -4.159 -4.159 307 2HB ALA 46 HB1 ALA 46 -2.763 -2.806 -2.806 308 3HB ALA 46 HB3 ALA 46 -4.182 -3.839 -3.839 309 H CYS 47 HN CYS 47 -0.795 -2.964 -2.964 310 HA CYS 47 HA CYS 47 1.240 -5.083 -5.083 311 1HB CYS 47 HB2 CYS 47 1.532 -2.783 -2.783 312 2HB CYS 47 HB1 CYS 47 2.776 -4.010 -4.010 313 H TRP 48 HN TRP 48 3.248 -3.975 -3.975 314 HA TRP 48 HA TRP 48 2.273 -1.649 -1.649 315 1HB TRP 48 HB2 TRP 48 2.376 -3.693 -3.693 316 2HB TRP 48 HB1 TRP 48 4.056 -3.991 -3.991 317 HD1 TRP 48 HD1 TRP 48 5.957 -2.276 -2.276 318 HE1 TRP 48 HE1 TRP 48 6.084 -0.625 -0.625 319 HE3 TRP 48 HE3 TRP 48 1.032 -2.273 -2.273 320 HZ2 TRP 48 HZ2 TRP 48 4.258 0.471 0.471 321 HZ3 TRP 48 HZ3 TRP 48 0.254 -0.889 -0.889 322 HH2 TRP 48 HH2 TRP 48 1.847 0.466 0.466 323 H CYS 49 HN CYS 49 3.922 -0.001 -0.001 324 HA CYS 49 HA CYS 49 6.473 -0.477 -0.477 325 1HB CYS 49 HB2 CYS 49 4.664 1.931 1.931 326 2HB CYS 49 HB1 CYS 49 6.435 1.902 1.902 327 H ASN 50 HN ASN 50 8.028 0.831 0.831 328 HA ASN 50 HA ASN 50 7.037 2.544 2.544 329 1HB ASN 50 HB2 ASN 50 9.493 0.709 0.709 330 2HB ASN 50 HB1 ASN 50 9.721 2.325 2.325 331 1HD2 ASN 50 HD22 ASN 50 8.571 1.237 1.237 332 2HD2 ASN 50 HD21 ASN 50 9.689 2.190 2.190 333 H ALA 51 HN ALA 51 7.712 4.659 4.659 334 HA ALA 51 HA ALA 51 8.669 6.406 6.406 335 1HB ALA 51 HB2 ALA 51 10.949 4.617 4.617 336 2HB ALA 51 HB1 ALA 51 11.020 6.414 6.414 337 3HB ALA 51 HB3 ALA 51 10.831 5.463 5.463 338 H LEU 52 HN LEU 52 6.709 6.284 6.284 339 HA LEU 52 HA LEU 52 7.348 6.343 6.343 340 1HB LEU 52 HB2 LEU 52 4.716 6.171 6.171 341 2HB LEU 52 HB1 LEU 52 4.698 6.838 6.838 342 HG LEU 52 HG LEU 52 5.840 4.073 4.073 343 1HD1 LEU 52 HD13 LEU 52 3.457 4.163 4.163 344 2HD1 LEU 52 HD12 LEU 52 2.951 4.834 4.834 345 3HD1 LEU 52 HD11 LEU 52 3.607 3.164 3.164 346 1HD2 LEU 52 HD21 LEU 52 6.339 5.289 5.289 347 2HD2 LEU 52 HD23 LEU 52 5.551 3.681 3.681 348 3HD2 LEU 52 HD22 LEU 52 4.583 5.177 5.177 349 HA PRO 53 HA PRO 53 7.159 10.718 10.718 350 1HB PRO 53 HB2 PRO 53 7.014 11.846 11.846 351 2HB PRO 53 HB1 PRO 53 8.496 10.993 10.993 352 1HG PRO 53 HG1 PRO 53 6.237 9.847 9.847 353 2HG PRO 53 HG2 PRO 53 8.013 9.768 9.768 354 1HD PRO 53 HD1 PRO 53 6.603 7.703 7.703 355 2HD PRO 53 HD2 PRO 53 8.310 8.099 8.099 356 H ASP 54 HN ASP 54 5.708 12.644 12.644 357 HA ASP 54 HA ASP 54 3.099 11.793 11.793 358 1HB ASP 54 HB2 ASP 54 4.117 14.640 14.640 359 2HB ASP 54 HB1 ASP 54 2.582 14.163 14.163 360 H ASN 55 HN ASN 55 4.491 12.103 12.103 361 HA ASN 55 HA ASN 55 2.149 13.298 13.298 362 1HB ASN 55 HB2 ASN 55 3.283 12.984 12.984 363 2HB ASN 55 HB1 ASN 55 4.302 13.892 13.892 364 1HD2 ASN 55 HD21 ASN 55 5.531 10.150 10.150 365 2HD2 ASN 55 HD22 ASN 55 3.865 10.620 10.620 366 H VAL 56 HN VAL 56 2.619 10.396 10.396 367 HA VAL 56 HA VAL 56 1.269 8.872 8.872 368 HB VAL 56 HB VAL 56 2.491 7.780 7.780 369 1HG1 VAL 56 HG11 VAL 56 1.882 6.521 6.521 370 2HG1 VAL 56 HG13 VAL 56 2.554 5.664 5.664 371 3HG1 VAL 56 HG12 VAL 56 0.875 6.301 6.301 372 1HG2 VAL 56 HG23 VAL 56 3.903 8.286 8.286 373 2HG2 VAL 56 HG22 VAL 56 4.313 9.015 9.015 374 3HG2 VAL 56 HG21 VAL 56 4.554 7.278 7.278 375 H GLY 57 HN GLY 57 -0.849 7.816 7.816 376 1HA GLY 57 HA2 GLY 57 -1.801 8.823 8.823 377 2HA GLY 57 HA1 GLY 57 -2.802 8.986 8.986 378 H ILE 58 HN ILE 58 -3.177 7.034 7.034 379 HA ILE 58 HA ILE 58 -2.347 4.497 4.497 380 HB ILE 58 HB ILE 58 -1.234 3.932 3.932 381 1HG1 ILE 58 HG12 ILE 58 -1.369 6.965 6.965 382 2HG1 ILE 58 HG11 ILE 58 -2.310 5.708 5.708 383 1HG2 ILE 58 HG21 ILE 58 -0.022 4.754 4.754 384 2HG2 ILE 58 HG23 ILE 58 0.089 6.369 6.369 385 3HG2 ILE 58 HG22 ILE 58 0.873 4.944 4.944 386 1HD1 ILE 58 HD12 ILE 58 -0.109 4.571 4.571 387 2HD1 ILE 58 HD11 ILE 58 0.763 5.997 5.997 388 3HD1 ILE 58 HD13 ILE 58 -0.349 6.213 6.213 389 H ILE 59 HN ILE 59 -2.917 3.502 3.502 390 HA ILE 59 HA ILE 59 -5.778 3.337 3.337 391 HB ILE 59 HB ILE 59 -3.621 2.399 2.399 392 1HG1 ILE 59 HG12 ILE 59 -4.672 0.190 0.190 393 2HG1 ILE 59 HG11 ILE 59 -5.998 0.920 0.920 394 1HG2 ILE 59 HG21 ILE 59 -6.645 2.353 2.353 395 2HG2 ILE 59 HG23 ILE 59 -5.371 1.497 1.497 396 3HG2 ILE 59 HG22 ILE 59 -5.397 3.286 3.286 397 1HD1 ILE 59 HD12 ILE 59 -3.028 0.792 0.792 398 2HD1 ILE 59 HD11 ILE 59 -4.366 -0.227 -0.227 399 3HD1 ILE 59 HD13 ILE 59 -4.376 1.537 1.537 400 H VAL 60 HN VAL 60 -7.073 5.000 5.000 401 HA VAL 60 HA VAL 60 -5.792 7.254 7.254 402 HB VAL 60 HB VAL 60 -7.330 6.739 6.739 403 1HG1 VAL 60 HG13 VAL 60 -7.906 9.347 9.347 404 2HG1 VAL 60 HG12 VAL 60 -8.287 9.001 9.001 405 3HG1 VAL 60 HG11 VAL 60 -9.094 8.049 8.049 406 1HG2 VAL 60 HG22 VAL 60 -4.916 7.342 7.342 407 2HG2 VAL 60 HG21 VAL 60 -5.869 8.558 8.558 408 3HG2 VAL 60 HG23 VAL 60 -5.333 8.930 8.930 409 H GLU 61 HN GLU 61 -8.087 4.955 4.955 410 HA GLU 61 HA GLU 61 -8.798 5.570 5.570 411 1HB GLU 61 HB2 GLU 61 -10.455 7.238 7.238 412 2HB GLU 61 HB1 GLU 61 -11.296 5.744 5.744 413 1HG GLU 61 HG2 GLU 61 -12.438 6.764 6.764 414 2HG GLU 61 HG1 GLU 61 -11.703 5.220 5.220 415 H GLY 62 HN GLY 62 -10.904 3.654 3.654 416 1HA GLY 62 HA2 GLY 62 -10.295 1.654 1.654 417 2HA GLY 62 HA1 GLY 62 -10.410 1.254 1.254 418 H GLU 63 HN GLU 63 -12.111 2.990 2.990 419 HA GLU 63 HA GLU 63 -14.614 2.692 2.692 420 1HB GLU 63 HB2 GLU 63 -14.026 5.059 5.059 421 2HB GLU 63 HB1 GLU 63 -13.831 4.683 4.683 422 1HG GLU 63 HG2 GLU 63 -15.991 5.821 5.821 423 2HG GLU 63 HG1 GLU 63 -16.269 4.166 4.166 424 H LYS 64 HN LYS 64 -13.537 2.979 2.979 425 HA LYS 64 HA LYS 64 -14.316 0.444 0.444 426 1HB LYS 64 HB2 LYS 64 -16.644 1.724 1.724 427 2HB LYS 64 HB1 LYS 64 -16.063 2.774 2.774 428 1HG LYS 64 HG2 LYS 64 -17.617 1.047 1.047 429 2HG LYS 64 HG1 LYS 64 -15.999 0.802 0.802 430 1HD LYS 64 HD2 LYS 64 -16.960 -1.349 -1.349 431 2HD LYS 64 HD1 LYS 64 -15.568 -1.063 -1.063 432 1HE LYS 64 HE2 LYS 64 -17.215 -0.369 -0.369 433 2HE LYS 64 HE1 LYS 64 -18.574 -0.733 -0.733 434 1HZ LYS 64 HZ2 LYS 64 -17.763 -3.006 -3.006 435 2HZ LYS 64 HZ1 LYS 64 -16.520 -2.643 -2.643 436 3HZ LYS 64 HZ3 LYS 64 -18.140 -2.547 -2.547 437 H CYS 65 HN CYS 65 -14.083 0.949 0.949 438 HA CYS 65 HA CYS 65 -11.895 2.893 2.893 439 1HB CYS 65 HB2 CYS 65 -10.993 0.587 0.587 440 2HB CYS 65 HB1 CYS 65 -12.290 0.195 0.195 441 H HIS 66 HN HIS 66 -12.067 4.176 4.176 442 HA HIS 66 HA HIS 66 -14.721 3.991 3.991 443 1HB HIS 66 HB2 HIS 66 -14.492 6.428 6.428 444 2HB HIS 66 HB1 HIS 66 -14.700 6.043 6.043 445 HD1 HIS 66 HD1 HIS 66 -12.037 7.330 7.330 446 HD2 HIS 66 HD2 HIS 66 -12.788 6.977 6.977 447 HE1 HIS 66 HE1 HIS 66 -10.335 8.774 8.774 448 HE2 HIS 66 HE2 HIS 66 -10.829 8.542 8.542 449 H SER 67 HN SER 67 -13.189 2.160 2.160 450 HA SER 67 HA SER 67 -11.261 3.042 3.042 451 1HB SER 67 HB2 SER 67 -12.119 0.428 0.428 452 2HB SER 67 HB1 SER 67 -10.832 0.858 0.858 453 HG SER 67 HG SER 67 -12.565 -0.519 -0.519 454 1HN NH2 68 H1 NH2 68 -13.724 4.389 4.389 455 2HN NH2 68 H2 NH2 68 -12.897 4.796 4.796 Start of MODEL 13 1 1H VAL 1 HT3 VAL 1 6.988 12.396 12.396 2 2H VAL 1 HT2 VAL 1 7.981 11.470 11.470 3 3H VAL 1 HT1 VAL 1 8.537 11.920 11.920 4 HA VAL 1 HA VAL 1 6.789 10.648 10.648 5 HB VAL 1 HB VAL 1 7.642 8.338 8.338 6 1HG1 VAL 1 HG13 VAL 1 8.879 9.762 9.762 7 2HG1 VAL 1 HG12 VAL 1 9.839 10.496 10.496 8 3HG1 VAL 1 HG11 VAL 1 10.007 8.747 8.747 9 1HG2 VAL 1 HG22 VAL 1 7.850 8.565 8.565 10 2HG2 VAL 1 HG21 VAL 1 9.394 8.048 8.048 11 3HG2 VAL 1 HG23 VAL 1 9.198 9.752 9.752 12 H ARG 2 HN ARG 2 5.401 8.520 8.520 13 HA ARG 2 HA ARG 2 4.313 8.553 8.553 14 1HB ARG 2 HB2 ARG 2 2.177 7.632 7.632 15 2HB ARG 2 HB1 ARG 2 2.360 9.277 9.277 16 1HG ARG 2 HG2 ARG 2 3.057 6.798 6.798 17 2HG ARG 2 HG1 ARG 2 1.367 7.283 7.283 18 1HD ARG 2 HD2 ARG 2 3.063 9.601 9.601 19 2HD ARG 2 HD1 ARG 2 3.085 8.228 8.228 20 HE ARG 2 HE ARG 2 0.809 8.556 8.556 21 1HH1 ARG 2 HH11 ARG 2 1.677 10.628 10.628 22 2HH1 ARG 2 HH12 ARG 2 0.216 11.554 11.554 23 1HH2 ARG 2 HH21 ARG 2 -1.084 9.804 9.804 24 2HH2 ARG 2 HH22 ARG 2 -1.372 11.082 11.082 25 H ASP 3 HN ASP 3 3.477 6.000 6.000 26 HA ASP 3 HA ASP 3 5.065 4.292 4.292 27 1HB ASP 3 HB2 ASP 3 4.636 3.697 3.697 28 2HB ASP 3 HB1 ASP 3 5.622 2.784 2.784 29 H GLY 4 HN GLY 4 3.295 2.620 2.620 30 1HA GLY 4 HA2 GLY 4 0.975 2.680 2.680 31 2HA GLY 4 HA1 GLY 4 0.819 3.632 3.632 32 H TYR 5 HN TYR 5 -0.742 1.482 1.482 33 HA TYR 5 HA TYR 5 0.862 -0.542 -0.542 34 1HB TYR 5 HB2 TYR 5 -2.149 -0.332 -0.332 35 2HB TYR 5 HB1 TYR 5 -1.490 -1.486 -1.486 36 HD1 TYR 5 HD2 TYR 5 0.217 -3.183 -3.183 37 HD2 TYR 5 HD1 TYR 5 -2.000 -0.869 -0.869 38 HE1 TYR 5 HE2 TYR 5 0.813 -4.788 -4.788 39 HE2 TYR 5 HE1 TYR 5 -1.444 -2.514 -2.514 40 HH TYR 5 HH TYR 5 0.682 -5.318 -5.318 41 H ILE 6 HN ILE 6 0.785 -0.468 -0.468 42 HA ILE 6 HA ILE 6 -0.010 2.176 2.176 43 HB ILE 6 HB ILE 6 2.344 1.574 1.574 44 1HG1 ILE 6 HG12 ILE 6 0.717 1.902 1.902 45 2HG1 ILE 6 HG11 ILE 6 1.175 3.215 3.215 46 1HG2 ILE 6 HG23 ILE 6 2.142 -0.860 -0.860 47 2HG2 ILE 6 HG22 ILE 6 1.242 -0.638 -0.638 48 3HG2 ILE 6 HG21 ILE 6 2.960 -0.145 -0.145 49 1HD1 ILE 6 HD13 ILE 6 3.655 2.499 2.499 50 2HD1 ILE 6 HD12 ILE 6 2.999 1.520 1.520 51 3HD1 ILE 6 HD11 ILE 6 2.769 3.305 3.305 52 H ALA 7 HN ALA 7 -1.209 2.385 2.385 53 HA ALA 7 HA ALA 7 -2.957 0.242 0.242 54 1HB ALA 7 HB2 ALA 7 -4.161 1.804 1.804 55 2HB ALA 7 HB1 ALA 7 -3.719 3.191 3.191 56 3HB ALA 7 HB3 ALA 7 -4.850 1.917 1.917 57 H GLN 8 HN GLN 8 -4.354 2.506 2.506 58 HA GLN 8 HA GLN 8 -2.408 3.612 3.612 59 1HB GLN 8 HB2 GLN 8 -4.975 2.151 2.151 60 2HB GLN 8 HB1 GLN 8 -3.912 3.195 3.195 61 1HG GLN 8 HG2 GLN 8 -1.984 1.607 1.607 62 2HG GLN 8 HG1 GLN 8 -3.132 0.505 0.505 63 1HE2 GLN 8 HE21 GLN 8 -4.705 -0.611 -0.611 64 2HE2 GLN 8 HE22 GLN 8 -5.100 -0.194 -0.194 65 HA PRO 9 HA PRO 9 -4.636 6.408 6.408 66 1HB PRO 9 HB2 PRO 9 -4.577 8.799 8.799 67 2HB PRO 9 HB1 PRO 9 -3.093 7.906 7.906 68 1HG PRO 9 HG1 PRO 9 -4.534 7.694 7.694 69 2HG PRO 9 HG2 PRO 9 -2.786 8.085 8.085 70 1HD PRO 9 HD1 PRO 9 -3.590 5.505 5.505 71 2HD PRO 9 HD2 PRO 9 -2.337 5.827 5.827 72 H GLU 10 HN GLU 10 -6.639 4.810 4.810 73 HA GLU 10 HA GLU 10 -8.823 6.747 6.747 74 1HB GLU 10 HB2 GLU 10 -8.760 3.765 3.765 75 2HB GLU 10 HB1 GLU 10 -9.979 4.986 4.986 76 1HG GLU 10 HG2 GLU 10 -8.247 6.180 6.180 77 2HG GLU 10 HG1 GLU 10 -7.012 4.951 4.951 78 H ASN 11 HN ASN 11 -7.399 5.582 5.582 79 HA ASN 11 HA ASN 11 -7.684 4.834 4.834 80 1HB ASN 11 HB2 ASN 11 -9.775 6.290 6.290 81 2HB ASN 11 HB1 ASN 11 -10.749 4.846 4.846 82 1HD2 ASN 11 HD22 ASN 11 -10.783 4.575 4.575 83 2HD2 ASN 11 HD21 ASN 11 -11.670 5.216 5.216 84 H CYS 12 HN CYS 12 -6.755 3.000 3.000 85 HA CYS 12 HA CYS 12 -8.649 0.734 0.734 86 1HB CYS 12 HB2 CYS 12 -7.129 2.053 2.053 87 2HB CYS 12 HB1 CYS 12 -6.381 0.477 0.477 88 H VAL 13 HN VAL 13 -6.436 -1.155 -1.155 89 HA VAL 13 HA VAL 13 -4.575 -0.931 -0.931 90 HB VAL 13 HB VAL 13 -4.727 -3.481 -3.481 91 1HG1 VAL 13 HG12 VAL 13 -5.410 -1.878 -1.878 92 2HG1 VAL 13 HG11 VAL 13 -7.051 -1.764 -1.764 93 3HG1 VAL 13 HG13 VAL 13 -6.470 -3.322 -3.322 94 1HG2 VAL 13 HG22 VAL 13 -6.262 -3.945 -3.945 95 2HG2 VAL 13 HG21 VAL 13 -6.883 -4.594 -4.594 96 3HG2 VAL 13 HG23 VAL 13 -7.601 -3.087 -3.087 97 H TYR 14 HN TYR 14 -2.715 -2.211 -2.211 98 HA TYR 14 HA TYR 14 -3.068 -2.485 -2.485 99 1HB TYR 14 HB2 TYR 14 -0.785 -1.657 -1.657 100 2HB TYR 14 HB1 TYR 14 -0.357 -3.194 -3.194 101 HD1 TYR 14 HD1 TYR 14 -1.732 -3.050 -3.050 102 HD2 TYR 14 HD2 TYR 14 0.561 -0.126 -0.126 103 HE1 TYR 14 HE1 TYR 14 -1.279 -1.849 -1.849 104 HE2 TYR 14 HE2 TYR 14 1.052 1.047 1.047 105 HH TYR 14 HH TYR 14 -0.876 0.555 0.555 106 H HIS 15 HN HIS 15 -3.466 -4.644 -4.644 107 HA HIS 15 HA HIS 15 -4.024 -6.374 -6.374 108 1HB HIS 15 HB2 HIS 15 -4.254 -6.839 -6.839 109 2HB HIS 15 HB1 HIS 15 -4.766 -8.011 -8.011 110 HD1 HIS 15 HD1 HIS 15 -5.673 -4.516 -4.516 111 HD2 HIS 15 HD2 HIS 15 -7.234 -7.569 -7.569 112 HE1 HIS 15 HE1 HIS 15 -8.032 -3.844 -3.844 113 HE2 HIS 15 HE2 HIS 15 -8.949 -5.726 -5.726 114 H CYS 16 HN CYS 16 -2.476 -7.377 -7.377 115 HA CYS 16 HA CYS 16 0.089 -7.458 -7.458 116 1HB CYS 16 HB2 CYS 16 -0.801 -7.020 -7.020 117 2HB CYS 16 HB1 CYS 16 -0.606 -8.775 -8.775 118 H PHE 17 HN PHE 17 1.453 -9.399 -9.399 119 HA PHE 17 HA PHE 17 -0.117 -11.855 -11.855 120 1HB PHE 17 HB2 PHE 17 2.518 -10.944 -10.944 121 2HB PHE 17 HB1 PHE 17 1.664 -12.509 -12.509 122 HD1 PHE 17 HD2 PHE 17 -0.809 -12.367 -12.367 123 HD2 PHE 17 HD1 PHE 17 1.908 -9.041 -9.041 124 HE1 PHE 17 HE2 PHE 17 -2.281 -11.289 -11.289 125 HE2 PHE 17 HE1 PHE 17 0.435 -7.975 -7.975 126 HZ PHE 17 HZ PHE 17 -1.669 -9.083 -9.083 127 HA PRO 18 HA PRO 18 2.512 -12.303 -12.303 128 1HB PRO 18 HB2 PRO 18 1.361 -15.148 -15.148 129 2HB PRO 18 HB1 PRO 18 1.712 -14.290 -14.290 130 1HG PRO 18 HG1 PRO 18 -0.838 -14.308 -14.308 131 2HG PRO 18 HG2 PRO 18 -0.143 -12.749 -12.749 132 1HD PRO 18 HD1 PRO 18 -0.506 -13.619 -13.619 133 2HD PRO 18 HD2 PRO 18 -0.637 -11.974 -11.974 134 H GLY 19 HN GLY 19 4.663 -13.018 -13.018 135 1HA GLY 19 HA2 GLY 19 6.522 -14.282 -14.282 136 2HA GLY 19 HA1 GLY 19 5.751 -13.958 -13.958 137 H SER 20 HN SER 20 4.670 -11.558 -11.558 138 HA SER 20 HA SER 20 4.776 -9.465 -9.465 139 1HB SER 20 HB2 SER 20 7.576 -9.412 -9.412 140 2HB SER 20 HB1 SER 20 6.299 -8.140 -8.140 141 HG SER 20 HG SER 20 6.417 -10.694 -10.694 142 H SER 21 HN SER 21 6.341 -11.241 -11.241 143 HA SER 21 HA SER 21 8.434 -9.896 -9.896 144 1HB SER 21 HB2 SER 21 6.392 -11.229 -11.229 145 2HB SER 21 HB1 SER 21 8.192 -11.204 -11.204 146 HG SER 21 HG SER 21 7.498 -13.169 -13.169 147 H GLY 22 HN GLY 22 5.055 -9.411 -9.411 148 1HA GLY 22 HA2 GLY 22 5.849 -7.281 -7.281 149 2HA GLY 22 HA1 GLY 22 4.178 -7.786 -7.786 150 H CYS 23 HN CYS 23 4.790 -7.574 -7.574 151 HA CYS 23 HA CYS 23 3.811 -4.940 -4.940 152 1HB CYS 23 HB2 CYS 23 3.010 -6.554 -6.554 153 2HB CYS 23 HB1 CYS 23 4.645 -7.177 -7.177 154 H ASP 24 HN ASP 24 6.940 -6.542 -6.542 155 HA ASP 24 HA ASP 24 7.980 -4.173 -4.173 156 1HB ASP 24 HB2 ASP 24 8.813 -6.525 -6.525 157 2HB ASP 24 HB1 ASP 24 9.586 -6.544 -6.544 158 H THR 25 HN THR 25 8.041 -5.564 -5.564 159 HA THR 25 HA THR 25 9.764 -3.701 -3.701 160 HB THR 25 HB THR 25 7.326 -4.997 -4.997 161 HG1 THR 25 HG1 THR 25 8.522 -6.701 -6.701 162 1HG2 THR 25 HG23 THR 25 10.028 -3.990 -3.990 163 2HG2 THR 25 HG22 THR 25 8.749 -4.839 -4.839 164 3HG2 THR 25 HG21 THR 25 8.423 -3.213 -3.213 165 H LEU 26 HN LEU 26 6.127 -3.639 -3.639 166 HA LEU 26 HA LEU 26 5.808 -1.159 -1.159 167 1HB LEU 26 HB2 LEU 26 4.117 -2.663 -2.663 168 2HB LEU 26 HB1 LEU 26 3.585 -1.093 -1.093 169 HG LEU 26 HG LEU 26 4.295 -3.469 -3.469 170 1HD1 LEU 26 HD13 LEU 26 1.571 -2.791 -2.791 171 2HD1 LEU 26 HD12 LEU 26 1.823 -3.945 -3.945 172 3HD1 LEU 26 HD11 LEU 26 2.555 -4.275 -4.275 173 1HD2 LEU 26 HD23 LEU 26 2.622 -0.908 -0.908 174 2HD2 LEU 26 HD22 LEU 26 4.248 -1.267 -1.267 175 3HD2 LEU 26 HD21 LEU 26 2.824 -2.245 -2.245 176 H CYS 27 HN CYS 27 6.206 -2.094 -2.094 177 HA CYS 27 HA CYS 27 5.924 0.389 0.389 178 1HB CYS 27 HB2 CYS 27 6.161 -1.846 -1.846 179 2HB CYS 27 HB1 CYS 27 7.923 -1.780 -1.780 180 H LYS 28 HN LYS 28 8.918 -1.092 -1.092 181 HA LYS 28 HA LYS 28 10.578 1.023 1.023 182 1HB LYS 28 HB2 LYS 28 10.872 -0.957 -0.957 183 2HB LYS 28 HB1 LYS 28 12.110 0.293 0.293 184 1HG LYS 28 HG2 LYS 28 12.328 -0.583 -0.583 185 2HG LYS 28 HG1 LYS 28 11.206 -1.918 -1.918 186 1HD LYS 28 HD2 LYS 28 13.894 -1.359 -1.359 187 2HD LYS 28 HD1 LYS 28 13.652 -2.542 -2.542 188 1HE LYS 28 HE2 LYS 28 12.290 -2.713 -2.713 189 2HE LYS 28 HE1 LYS 28 13.746 -3.644 -3.644 190 1HZ LYS 28 HZ2 LYS 28 12.405 -4.613 -4.613 191 2HZ LYS 28 HZ1 LYS 28 11.038 -3.764 -3.764 192 3HZ LYS 28 HZ3 LYS 28 11.766 -4.933 -4.933 193 H GLU 29 HN GLU 29 8.755 0.537 0.537 194 HA GLU 29 HA GLU 29 9.912 2.875 2.875 195 1HB GLU 29 HB2 GLU 29 8.320 2.605 2.605 196 2HB GLU 29 HB1 GLU 29 9.238 1.113 1.113 197 1HG GLU 29 HG2 GLU 29 7.224 0.308 0.308 198 2HG GLU 29 HG1 GLU 29 6.281 1.702 1.702 199 H LYS 30 HN LYS 30 7.111 2.388 2.388 200 HA LYS 30 HA LYS 30 6.094 5.046 5.046 201 1HB LYS 30 HB2 LYS 30 5.353 3.063 3.063 202 2HB LYS 30 HB1 LYS 30 4.519 4.631 4.631 203 1HG LYS 30 HG2 LYS 30 4.645 2.307 2.307 204 2HG LYS 30 HG1 LYS 30 3.277 2.660 2.660 205 1HD LYS 30 HD2 LYS 30 2.986 4.904 4.904 206 2HD LYS 30 HD1 LYS 30 4.284 4.478 4.478 207 1HE LYS 30 HE2 LYS 30 1.603 2.974 2.974 208 2HE LYS 30 HE1 LYS 30 2.027 4.064 4.064 209 1HZ LYS 30 HZ3 LYS 30 3.425 1.534 1.534 210 2HZ LYS 30 HZ2 LYS 30 2.260 1.729 1.729 211 3HZ LYS 30 HZ1 LYS 30 3.752 2.538 2.538 212 H GLY 31 HN GLY 31 8.668 3.787 3.787 213 1HA GLY 31 HA2 GLY 31 10.213 5.171 5.171 214 2HA GLY 31 HA1 GLY 31 8.996 6.482 6.482 215 H GLY 32 HN GLY 32 8.391 3.133 3.133 216 1HA GLY 32 HA2 GLY 32 8.860 3.967 3.967 217 2HA GLY 32 HA1 GLY 32 8.014 2.491 2.491 218 H THR 33 HN THR 33 10.467 2.722 2.722 219 HA THR 33 HA THR 33 12.748 2.506 2.506 220 HB THR 33 HB THR 33 13.567 1.905 1.905 221 HG1 THR 33 HG1 THR 33 12.012 2.476 2.476 222 1HG2 THR 33 HG23 THR 33 12.114 4.566 4.566 223 2HG2 THR 33 HG22 THR 33 13.374 4.362 4.362 224 3HG2 THR 33 HG21 THR 33 13.796 4.135 4.135 225 H SER 34 HN SER 34 10.649 0.147 0.147 226 HA SER 34 HA SER 34 11.088 -1.740 -1.740 227 1HB SER 34 HB2 SER 34 12.355 -2.339 -2.339 228 2HB SER 34 HB1 SER 34 11.847 -3.629 -3.629 229 HG SER 34 HG SER 34 13.483 -1.532 -1.532 230 H GLY 35 HN GLY 35 9.617 -3.792 -3.792 231 1HA GLY 35 HA2 GLY 35 7.623 -2.750 -2.750 232 2HA GLY 35 HA1 GLY 35 7.266 -2.683 -2.683 233 H HIS 36 HN HIS 36 5.751 -4.684 -4.684 234 HA HIS 36 HA HIS 36 6.912 -7.123 -7.123 235 1HB HIS 36 HB2 HIS 36 6.092 -6.704 -6.704 236 2HB HIS 36 HB1 HIS 36 6.704 -8.228 -8.228 237 HD1 HIS 36 HD1 HIS 36 9.389 -8.069 -8.069 238 HD2 HIS 36 HD2 HIS 36 7.900 -4.986 -4.986 239 HE1 HIS 36 HE1 HIS 36 11.381 -6.895 -6.895 240 HE2 HIS 36 HE2 HIS 36 10.440 -5.031 -5.031 241 H CYS 37 HN CYS 37 4.803 -8.662 -8.662 242 HA CYS 37 HA CYS 37 2.398 -7.008 -7.008 243 1HB CYS 37 HB2 CYS 37 2.657 -10.064 -10.064 244 2HB CYS 37 HB1 CYS 37 1.128 -9.145 -9.145 245 H GLY 38 HN GLY 38 0.619 -7.305 -7.305 246 1HA GLY 38 HA2 GLY 38 1.328 -8.712 -8.712 247 2HA GLY 38 HA1 GLY 38 1.526 -6.899 -6.899 248 H PHE 39 HN PHE 39 -0.827 -7.994 -7.994 249 HA PHE 39 HA PHE 39 -2.880 -6.871 -6.871 250 1HB PHE 39 HB2 PHE 39 -2.779 -9.380 -9.380 251 2HB PHE 39 HB1 PHE 39 -2.925 -9.848 -9.848 252 HD1 PHE 39 HD1 PHE 39 -4.742 -7.374 -7.374 253 HD2 PHE 39 HD2 PHE 39 -5.040 -10.721 -10.721 254 HE1 PHE 39 HE1 PHE 39 -7.174 -7.457 -7.457 255 HE2 PHE 39 HE2 PHE 39 -7.479 -10.786 -10.786 256 HZ PHE 39 HZ PHE 39 -8.552 -9.171 -9.171 257 H LYS 40 HN LYS 40 -4.308 -6.098 -6.098 258 HA LYS 40 HA LYS 40 -4.225 -7.135 -7.135 259 1HB LYS 40 HB2 LYS 40 -3.314 -4.226 -4.226 260 2HB LYS 40 HB1 LYS 40 -4.000 -4.738 -4.738 261 1HG LYS 40 HG2 LYS 40 -2.127 -6.320 -6.320 262 2HG LYS 40 HG1 LYS 40 -1.405 -5.836 -5.836 263 1HD LYS 40 HD2 LYS 40 -1.221 -3.468 -3.468 264 2HD LYS 40 HD1 LYS 40 -1.865 -3.967 -3.967 265 1HE LYS 40 HE2 LYS 40 0.749 -4.997 -4.997 266 2HE LYS 40 HE1 LYS 40 0.645 -3.769 -3.769 267 1HZ LYS 40 HZ1 LYS 40 -0.273 -6.592 -6.592 268 2HZ LYS 40 HZ3 LYS 40 1.162 -5.958 -5.958 269 3HZ LYS 40 HZ2 LYS 40 -0.343 -5.440 -5.440 270 H VAL 41 HN VAL 41 -6.001 -7.469 -7.469 271 HA VAL 41 HA VAL 41 -7.630 -6.975 -6.975 272 HB VAL 41 HB VAL 41 -8.477 -4.652 -4.652 273 1HG1 VAL 41 HG13 VAL 41 -9.759 -5.183 -5.183 274 2HG1 VAL 41 HG12 VAL 41 -10.005 -6.850 -6.850 275 3HG1 VAL 41 HG11 VAL 41 -10.772 -5.460 -5.460 276 1HG2 VAL 41 HG22 VAL 41 -8.868 -7.659 -7.659 277 2HG2 VAL 41 HG21 VAL 41 -8.082 -6.428 -6.428 278 3HG2 VAL 41 HG23 VAL 41 -9.841 -6.347 -6.347 279 H GLY 42 HN GLY 42 -8.408 -4.044 -4.044 280 1HA GLY 42 HA2 GLY 42 -6.735 -2.256 -2.256 281 2HA GLY 42 HA1 GLY 42 -6.195 -3.577 -3.577 282 H HIS 43 HN HIS 43 -7.713 -4.500 -4.500 283 HA HIS 43 HA HIS 43 -10.455 -3.762 -3.762 284 1HB HIS 43 HB2 HIS 43 -8.778 -3.122 -3.122 285 2HB HIS 43 HB1 HIS 43 -10.543 -3.307 -3.307 286 HD1 HIS 43 HD1 HIS 43 -8.942 -0.800 -0.800 287 HD2 HIS 43 HD2 HIS 43 -10.860 -1.153 -1.153 288 HE1 HIS 43 HE1 HIS 43 -9.424 1.533 1.533 289 HE2 HIS 43 HE2 HIS 43 -10.567 1.290 1.290 290 H GLY 44 HN GLY 44 -7.975 -4.806 -4.806 291 1HA GLY 44 HA2 GLY 44 -8.610 -7.629 -7.629 292 2HA GLY 44 HA1 GLY 44 -8.071 -6.934 -6.934 293 H LEU 45 HN LEU 45 -6.072 -8.363 -8.363 294 HA LEU 45 HA LEU 45 -4.417 -7.832 -7.832 295 1HB LEU 45 HB2 LEU 45 -4.818 -10.073 -10.073 296 2HB LEU 45 HB1 LEU 45 -3.431 -9.450 -9.450 297 HG LEU 45 HG LEU 45 -3.436 -9.780 -9.780 298 1HD1 LEU 45 HD11 LEU 45 -3.990 -11.981 -11.981 299 2HD1 LEU 45 HD13 LEU 45 -2.593 -11.882 -11.882 300 3HD1 LEU 45 HD12 LEU 45 -2.309 -12.002 -12.002 301 1HD2 LEU 45 HD23 LEU 45 -1.554 -8.365 -8.365 302 2HD2 LEU 45 HD22 LEU 45 -1.008 -9.811 -9.811 303 3HD2 LEU 45 HD21 LEU 45 -1.024 -9.852 -9.852 304 H ALA 46 HN ALA 46 -3.148 -6.044 -6.044 305 HA ALA 46 HA ALA 46 -2.867 -4.546 -4.546 306 1HB ALA 46 HB2 ALA 46 -4.016 -3.511 -3.511 307 2HB ALA 46 HB1 ALA 46 -2.464 -3.654 -3.654 308 3HB ALA 46 HB3 ALA 46 -2.588 -2.578 -2.578 309 H CYS 47 HN CYS 47 -0.657 -2.941 -2.941 310 HA CYS 47 HA CYS 47 1.464 -5.000 -5.000 311 1HB CYS 47 HB2 CYS 47 1.180 -4.488 -4.488 312 2HB CYS 47 HB1 CYS 47 1.045 -2.747 -2.747 313 H TRP 48 HN TRP 48 3.389 -4.068 -4.068 314 HA TRP 48 HA TRP 48 2.559 -1.716 -1.716 315 1HB TRP 48 HB2 TRP 48 3.143 -3.691 -3.691 316 2HB TRP 48 HB1 TRP 48 4.687 -3.884 -3.884 317 HD1 TRP 48 HD1 TRP 48 6.795 -2.673 -2.673 318 HE1 TRP 48 HE1 TRP 48 7.152 -1.123 -1.123 319 HE3 TRP 48 HE3 TRP 48 1.903 -1.676 -1.676 320 HZ2 TRP 48 HZ2 TRP 48 5.520 0.489 0.489 321 HZ3 TRP 48 HZ3 TRP 48 1.354 -0.150 -0.150 322 HH2 TRP 48 HH2 TRP 48 3.144 0.929 0.929 323 H CYS 49 HN CYS 49 4.129 0.103 0.103 324 HA CYS 49 HA CYS 49 6.578 -0.280 -0.280 325 1HB CYS 49 HB2 CYS 49 4.607 2.039 2.039 326 2HB CYS 49 HB1 CYS 49 6.376 2.179 2.179 327 H ASN 50 HN ASN 50 8.158 0.938 0.938 328 HA ASN 50 HA ASN 50 7.114 1.672 1.672 329 1HB ASN 50 HB2 ASN 50 8.870 -0.317 -0.317 330 2HB ASN 50 HB1 ASN 50 10.066 1.015 1.015 331 1HD2 ASN 50 HD22 ASN 50 9.302 1.607 1.607 332 2HD2 ASN 50 HD21 ASN 50 9.492 2.521 2.521 333 H ALA 51 HN ALA 51 7.426 3.511 3.511 334 HA ALA 51 HA ALA 51 7.849 5.771 5.771 335 1HB ALA 51 HB3 ALA 51 10.071 5.016 5.016 336 2HB ALA 51 HB2 ALA 51 9.723 6.691 6.691 337 3HB ALA 51 HB1 ALA 51 10.364 5.460 5.460 338 H LEU 52 HN LEU 52 6.891 7.230 7.230 339 HA LEU 52 HA LEU 52 7.183 6.547 6.547 340 1HB LEU 52 HB2 LEU 52 4.364 6.619 6.619 341 2HB LEU 52 HB1 LEU 52 4.606 7.222 7.222 342 HG LEU 52 HG LEU 52 5.319 4.381 4.381 343 1HD1 LEU 52 HD11 LEU 52 2.914 4.810 4.810 344 2HD1 LEU 52 HD13 LEU 52 2.729 5.282 5.282 345 3HD1 LEU 52 HD12 LEU 52 3.230 3.604 3.604 346 1HD2 LEU 52 HD23 LEU 52 6.467 5.217 5.217 347 2HD2 LEU 52 HD22 LEU 52 5.378 3.834 3.834 348 3HD2 LEU 52 HD21 LEU 52 4.864 5.498 5.498 349 HA PRO 53 HA PRO 53 6.976 10.945 10.945 350 1HB PRO 53 HB2 PRO 53 6.519 12.156 12.156 351 2HB PRO 53 HB1 PRO 53 8.122 11.486 11.486 352 1HG PRO 53 HG1 PRO 53 6.011 10.227 10.227 353 2HG PRO 53 HG2 PRO 53 7.806 10.212 10.212 354 1HD PRO 53 HD1 PRO 53 6.269 8.104 8.104 355 2HD PRO 53 HD2 PRO 53 8.023 8.368 8.368 356 H ASP 54 HN ASP 54 5.267 12.686 12.686 357 HA ASP 54 HA ASP 54 2.940 11.311 11.311 358 1HB ASP 54 HB2 ASP 54 3.606 14.294 14.294 359 2HB ASP 54 HB1 ASP 54 2.153 13.599 13.599 360 H ASN 55 HN ASN 55 3.705 12.508 12.508 361 HA ASN 55 HA ASN 55 1.033 13.480 13.480 362 1HB ASN 55 HB2 ASN 55 1.820 13.972 13.972 363 2HB ASN 55 HB1 ASN 55 2.934 14.690 14.690 364 1HD2 ASN 55 HD22 ASN 55 4.624 12.539 12.539 365 2HD2 ASN 55 HD21 ASN 55 3.196 13.522 13.522 366 H VAL 56 HN VAL 56 2.378 10.457 10.457 367 HA VAL 56 HA VAL 56 0.921 9.241 9.241 368 HB VAL 56 HB VAL 56 2.476 7.799 7.799 369 1HG1 VAL 56 HG12 VAL 56 1.712 7.072 7.072 370 2HG1 VAL 56 HG11 VAL 56 2.628 6.028 6.028 371 3HG1 VAL 56 HG13 VAL 56 0.908 6.437 6.437 372 1HG2 VAL 56 HG23 VAL 56 3.561 9.076 9.076 373 2HG2 VAL 56 HG22 VAL 56 4.042 9.441 9.441 374 3HG2 VAL 56 HG21 VAL 56 4.436 7.844 7.844 375 H GLY 57 HN GLY 57 -1.310 9.068 9.068 376 1HA GLY 57 HA2 GLY 57 -2.038 8.879 8.879 377 2HA GLY 57 HA1 GLY 57 -3.139 8.963 8.963 378 H ILE 58 HN ILE 58 -3.076 7.043 7.043 379 HA ILE 58 HA ILE 58 -2.253 4.535 4.535 380 HB ILE 58 HB ILE 58 -1.483 3.883 3.883 381 1HG1 ILE 58 HG12 ILE 58 -1.380 6.896 6.896 382 2HG1 ILE 58 HG11 ILE 58 -2.734 5.865 5.865 383 1HG2 ILE 58 HG21 ILE 58 0.017 4.608 4.608 384 2HG2 ILE 58 HG23 ILE 58 -0.004 6.282 6.282 385 3HG2 ILE 58 HG22 ILE 58 0.709 4.940 4.940 386 1HD1 ILE 58 HD13 ILE 58 -1.122 4.335 4.335 387 2HD1 ILE 58 HD12 ILE 58 0.245 5.385 5.385 388 3HD1 ILE 58 HD11 ILE 58 -1.000 6.032 6.032 389 H ILE 59 HN ILE 59 -3.203 3.506 3.506 390 HA ILE 59 HA ILE 59 -6.038 3.325 3.325 391 HB ILE 59 HB ILE 59 -4.471 2.339 2.339 392 1HG1 ILE 59 HG12 ILE 59 -5.439 0.110 0.110 393 2HG1 ILE 59 HG11 ILE 59 -6.092 0.890 0.890 394 1HG2 ILE 59 HG23 ILE 59 -7.518 2.306 2.306 395 2HG2 ILE 59 HG22 ILE 59 -6.708 1.354 1.354 396 3HG2 ILE 59 HG21 ILE 59 -6.696 3.143 3.143 397 1HD1 ILE 59 HD12 ILE 59 -3.113 0.581 0.581 398 2HD1 ILE 59 HD11 ILE 59 -3.986 -0.386 -0.386 399 3HD1 ILE 59 HD13 ILE 59 -3.688 1.356 1.356 400 H VAL 60 HN VAL 60 -7.403 4.900 4.900 401 HA VAL 60 HA VAL 60 -6.251 7.192 7.192 402 HB VAL 60 HB VAL 60 -8.093 6.691 6.691 403 1HG1 VAL 60 HG11 VAL 60 -8.007 9.380 9.380 404 2HG1 VAL 60 HG13 VAL 60 -8.680 9.094 9.094 405 3HG1 VAL 60 HG12 VAL 60 -9.445 8.299 8.299 406 1HG2 VAL 60 HG21 VAL 60 -5.598 6.956 6.956 407 2HG2 VAL 60 HG23 VAL 60 -6.547 8.205 8.205 408 3HG2 VAL 60 HG22 VAL 60 -5.725 8.625 8.625 409 H GLU 61 HN GLU 61 -8.597 4.876 4.876 410 HA GLU 61 HA GLU 61 -9.278 5.441 5.441 411 1HB GLU 61 HB2 GLU 61 -10.820 7.236 7.236 412 2HB GLU 61 HB1 GLU 61 -11.574 5.988 5.988 413 1HG GLU 61 HG2 GLU 61 -12.953 6.672 6.672 414 2HG GLU 61 HG1 GLU 61 -12.604 4.913 4.913 415 H GLY 62 HN GLY 62 -10.884 3.483 3.483 416 1HA GLY 62 HA2 GLY 62 -10.502 1.344 1.344 417 2HA GLY 62 HA1 GLY 62 -11.019 1.218 1.218 418 H GLU 63 HN GLU 63 -12.008 2.889 2.889 419 HA GLU 63 HA GLU 63 -14.796 2.802 2.802 420 1HB GLU 63 HB2 GLU 63 -13.842 5.074 5.074 421 2HB GLU 63 HB1 GLU 63 -13.462 4.633 4.633 422 1HG GLU 63 HG2 GLU 63 -16.003 4.259 4.259 423 2HG GLU 63 HG1 GLU 63 -16.255 4.905 4.905 424 H LYS 64 HN LYS 64 -13.445 3.175 3.175 425 HA LYS 64 HA LYS 64 -14.097 0.601 0.601 426 1HB LYS 64 HB2 LYS 64 -16.456 1.669 1.669 427 2HB LYS 64 HB1 LYS 64 -15.941 2.940 2.940 428 1HG LYS 64 HG2 LYS 64 -15.653 1.187 1.187 429 2HG LYS 64 HG1 LYS 64 -16.093 -0.097 -0.097 430 1HD LYS 64 HD2 LYS 64 -17.892 2.240 2.240 431 2HD LYS 64 HD1 LYS 64 -17.938 0.573 0.573 432 1HE LYS 64 HE2 LYS 64 -18.637 1.393 1.393 433 2HE LYS 64 HE1 LYS 64 -19.800 0.958 0.958 434 1HZ LYS 64 HZ3 LYS 64 -18.812 -1.232 -1.232 435 2HZ LYS 64 HZ2 LYS 64 -17.725 -0.823 -0.823 436 3HZ LYS 64 HZ1 LYS 64 -19.395 -0.866 -0.866 437 H CYS 65 HN CYS 65 -13.575 0.843 0.843 438 HA CYS 65 HA CYS 65 -11.680 3.037 3.037 439 1HB CYS 65 HB2 CYS 65 -10.668 0.726 0.726 440 2HB CYS 65 HB1 CYS 65 -11.846 0.226 0.226 441 H HIS 66 HN HIS 66 -11.924 4.205 4.205 442 HA HIS 66 HA HIS 66 -14.436 3.650 3.650 443 1HB HIS 66 HB2 HIS 66 -14.220 5.935 5.935 444 2HB HIS 66 HB1 HIS 66 -14.592 5.900 5.900 445 HD1 HIS 66 HD1 HIS 66 -12.715 6.717 6.717 446 HD2 HIS 66 HD2 HIS 66 -11.851 7.298 7.298 447 HE1 HIS 66 HE1 HIS 66 -10.845 8.422 8.422 448 HE2 HIS 66 HE2 HIS 66 -10.363 8.748 8.748 449 H SER 67 HN SER 67 -13.123 1.775 1.775 450 HA SER 67 HA SER 67 -10.801 1.997 1.997 451 1HB SER 67 HB2 SER 67 -13.006 -0.088 -0.088 452 2HB SER 67 HB1 SER 67 -11.219 -0.340 -0.340 453 HG SER 67 HG SER 67 -12.361 -1.027 -1.027 454 1HN NH2 68 H1 NH2 68 -11.900 4.072 4.072 455 2HN NH2 68 H2 NH2 68 -12.241 3.674 3.674 Start of MODEL 14 1 1H VAL 1 HT1 VAL 1 5.366 12.423 12.423 2 2H VAL 1 HT3 VAL 1 6.632 11.701 11.701 3 3H VAL 1 HT2 VAL 1 6.965 12.549 12.549 4 HA VAL 1 HA VAL 1 5.694 10.982 10.982 5 HB VAL 1 HB VAL 1 7.229 9.034 9.034 6 1HG1 VAL 1 HG12 VAL 1 7.930 11.156 11.156 7 2HG1 VAL 1 HG11 VAL 1 8.673 11.740 11.740 8 3HG1 VAL 1 HG13 VAL 1 9.321 10.275 10.275 9 1HG2 VAL 1 HG22 VAL 1 8.264 10.289 10.289 10 2HG2 VAL 1 HG21 VAL 1 7.384 8.721 8.721 11 3HG2 VAL 1 HG23 VAL 1 9.008 8.920 8.920 12 H ARG 2 HN ARG 2 4.969 8.559 8.559 13 HA ARG 2 HA ARG 2 3.444 8.042 8.042 14 1HB ARG 2 HB2 ARG 2 3.035 6.719 6.719 15 2HB ARG 2 HB1 ARG 2 2.102 6.417 6.417 16 1HG ARG 2 HG2 ARG 2 0.649 7.689 7.689 17 2HG ARG 2 HG1 ARG 2 1.425 8.972 8.972 18 1HD ARG 2 HD2 ARG 2 2.625 9.837 9.837 19 2HD ARG 2 HD1 ARG 2 2.367 8.304 8.304 20 HE ARG 2 HE ARG 2 0.208 8.976 8.976 21 1HH1 ARG 2 HH21 ARG 2 1.408 11.187 11.187 22 2HH1 ARG 2 HH22 ARG 2 0.062 12.267 12.267 23 1HH2 ARG 2 HH11 ARG 2 -1.560 10.433 10.433 24 2HH2 ARG 2 HH12 ARG 2 -1.642 11.845 11.845 25 H ASP 3 HN ASP 3 3.485 5.734 5.734 26 HA ASP 3 HA ASP 3 5.184 3.978 3.978 27 1HB ASP 3 HB2 ASP 3 4.875 3.923 3.923 28 2HB ASP 3 HB1 ASP 3 5.711 2.693 2.693 29 H GLY 4 HN GLY 4 3.533 2.354 2.354 30 1HA GLY 4 HA2 GLY 4 1.190 2.288 2.288 31 2HA GLY 4 HA1 GLY 4 1.023 3.260 3.260 32 H TYR 5 HN TYR 5 -0.583 1.177 1.177 33 HA TYR 5 HA TYR 5 0.657 -1.038 -1.038 34 1HB TYR 5 HB2 TYR 5 -2.237 -0.264 -0.264 35 2HB TYR 5 HB1 TYR 5 -1.874 -1.573 -1.573 36 HD1 TYR 5 HD1 TYR 5 -1.706 -0.601 -0.601 37 HD2 TYR 5 HD2 TYR 5 -0.916 -3.621 -3.621 38 HE1 TYR 5 HE1 TYR 5 -1.731 -2.329 -2.329 39 HE2 TYR 5 HE2 TYR 5 -1.016 -5.332 -5.332 40 HH TYR 5 HH TYR 5 -2.336 -5.532 -5.532 41 H ILE 6 HN ILE 6 0.672 -0.978 -0.978 42 HA ILE 6 HA ILE 6 -0.219 1.594 1.594 43 HB ILE 6 HB ILE 6 2.153 1.115 1.115 44 1HG1 ILE 6 HG12 ILE 6 0.410 1.245 1.245 45 2HG1 ILE 6 HG11 ILE 6 0.891 2.622 2.622 46 1HG2 ILE 6 HG23 ILE 6 2.014 -1.345 -1.345 47 2HG2 ILE 6 HG22 ILE 6 1.082 -1.216 -1.216 48 3HG2 ILE 6 HG21 ILE 6 2.789 -0.670 -0.670 49 1HD1 ILE 6 HD13 ILE 6 3.325 2.137 2.137 50 2HD1 ILE 6 HD12 ILE 6 2.742 0.885 0.885 51 3HD1 ILE 6 HD11 ILE 6 2.295 2.614 2.614 52 H ALA 7 HN ALA 7 -1.527 1.628 1.628 53 HA ALA 7 HA ALA 7 -3.018 -0.633 -0.633 54 1HB ALA 7 HB1 ALA 7 -4.153 1.815 1.815 55 2HB ALA 7 HB3 ALA 7 -5.156 0.945 0.945 56 3HB ALA 7 HB2 ALA 7 -4.582 0.084 0.084 57 H GLN 8 HN GLN 8 -4.606 0.701 0.701 58 HA GLN 8 HA GLN 8 -2.721 2.138 2.138 59 1HB GLN 8 HB2 GLN 8 -5.698 1.404 1.404 60 2HB GLN 8 HB1 GLN 8 -4.715 2.162 2.162 61 1HG GLN 8 HG2 GLN 8 -3.248 0.245 0.245 62 2HG GLN 8 HG1 GLN 8 -3.910 -0.530 -0.530 63 1HE2 GLN 8 HE21 GLN 8 -6.836 -1.834 -1.834 64 2HE2 GLN 8 HE22 GLN 8 -6.110 -1.338 -1.338 65 HA PRO 9 HA PRO 9 -3.200 5.764 5.764 66 1HB PRO 9 HB2 PRO 9 -4.083 7.183 7.183 67 2HB PRO 9 HB1 PRO 9 -2.771 7.697 7.697 68 1HG PRO 9 HG1 PRO 9 -2.112 6.324 6.324 69 2HG PRO 9 HG2 PRO 9 -1.380 5.813 5.813 70 1HD PRO 9 HD1 PRO 9 -3.739 4.541 4.541 71 2HD PRO 9 HD2 PRO 9 -2.336 3.764 3.764 72 H GLU 10 HN GLU 10 -6.297 5.236 5.236 73 HA GLU 10 HA GLU 10 -7.481 7.449 7.449 74 1HB GLU 10 HB2 GLU 10 -8.624 5.679 5.679 75 2HB GLU 10 HB1 GLU 10 -9.487 7.010 7.010 76 1HG GLU 10 HG2 GLU 10 -7.688 8.634 8.634 77 2HG GLU 10 HG1 GLU 10 -6.966 7.293 7.293 78 H ASN 11 HN ASN 11 -6.495 4.438 4.438 79 HA ASN 11 HA ASN 11 -6.698 3.199 3.199 80 1HB ASN 11 HB2 ASN 11 -7.990 4.943 4.943 81 2HB ASN 11 HB1 ASN 11 -9.499 4.100 4.100 82 1HD2 ASN 11 HD22 ASN 11 -8.509 2.676 2.676 83 2HD2 ASN 11 HD21 ASN 11 -9.140 4.182 4.182 84 H CYS 12 HN CYS 12 -6.991 1.160 1.160 85 HA CYS 12 HA CYS 12 -8.877 -0.492 -0.492 86 1HB CYS 12 HB2 CYS 12 -9.023 0.681 0.681 87 2HB CYS 12 HB1 CYS 12 -8.381 -0.956 -0.956 88 H VAL 13 HN VAL 13 -7.649 -2.448 -2.448 89 HA VAL 13 HA VAL 13 -5.026 -1.773 -1.773 90 HB VAL 13 HB VAL 13 -4.640 -4.181 -4.181 91 1HG1 VAL 13 HG11 VAL 13 -6.910 -2.508 -2.508 92 2HG1 VAL 13 HG13 VAL 13 -6.164 -3.947 -3.947 93 3HG1 VAL 13 HG12 VAL 13 -5.170 -2.494 -2.494 94 1HG2 VAL 13 HG23 VAL 13 -7.650 -4.453 -4.453 95 2HG2 VAL 13 HG22 VAL 13 -6.275 -5.246 -5.246 96 3HG2 VAL 13 HG21 VAL 13 -6.612 -5.650 -5.650 97 H TYR 14 HN TYR 14 -3.079 -2.970 -2.970 98 HA TYR 14 HA TYR 14 -3.011 -3.483 -3.483 99 1HB TYR 14 HB2 TYR 14 -1.268 -1.975 -1.975 100 2HB TYR 14 HB1 TYR 14 -0.343 -3.345 -3.345 101 HD1 TYR 14 HD1 TYR 14 -1.521 -3.469 -3.469 102 HD2 TYR 14 HD2 TYR 14 -0.240 -0.185 -0.185 103 HE1 TYR 14 HE1 TYR 14 -1.245 -2.087 -2.087 104 HE2 TYR 14 HE2 TYR 14 0.122 1.187 1.187 105 HH TYR 14 HH TYR 14 -0.904 0.067 0.067 106 H HIS 15 HN HIS 15 -2.812 -5.783 -5.783 107 HA HIS 15 HA HIS 15 -3.243 -7.168 -7.168 108 1HB HIS 15 HB2 HIS 15 -3.299 -8.126 -8.126 109 2HB HIS 15 HB1 HIS 15 -3.489 -9.225 -9.225 110 HD1 HIS 15 HD1 HIS 15 -5.209 -6.009 -6.009 111 HD2 HIS 15 HD2 HIS 15 -6.027 -9.533 -9.533 112 HE1 HIS 15 HE1 HIS 15 -7.679 -6.002 -6.002 113 HE2 HIS 15 HE2 HIS 15 -8.132 -8.140 -8.140 114 H CYS 16 HN CYS 16 -1.805 -8.264 -8.264 115 HA CYS 16 HA CYS 16 0.924 -8.300 -8.300 116 1HB CYS 16 HB2 CYS 16 0.236 -7.308 -7.308 117 2HB CYS 16 HB1 CYS 16 -0.123 -8.958 -8.958 118 H PHE 17 HN PHE 17 2.113 -10.581 -10.581 119 HA PHE 17 HA PHE 17 0.412 -12.802 -12.802 120 1HB PHE 17 HB2 PHE 17 3.013 -12.172 -12.172 121 2HB PHE 17 HB1 PHE 17 2.103 -13.721 -13.721 122 HD1 PHE 17 HD2 PHE 17 -0.425 -13.499 -13.499 123 HD2 PHE 17 HD1 PHE 17 2.538 -10.491 -10.491 124 HE1 PHE 17 HE2 PHE 17 -1.883 -12.535 -12.535 125 HE2 PHE 17 HE1 PHE 17 1.066 -9.518 -9.518 126 HZ PHE 17 HZ PHE 17 -1.143 -10.537 -10.537 127 HA PRO 18 HA PRO 18 3.580 -13.286 -13.286 128 1HB PRO 18 HB2 PRO 18 3.714 -16.230 -16.230 129 2HB PRO 18 HB1 PRO 18 3.649 -15.595 -15.595 130 1HG PRO 18 HG1 PRO 18 1.369 -16.561 -16.561 131 2HG PRO 18 HG2 PRO 18 1.301 -14.981 -14.981 132 1HD PRO 18 HD1 PRO 18 1.496 -15.419 -15.419 133 2HD PRO 18 HD2 PRO 18 0.463 -14.256 -14.256 134 H GLY 19 HN GLY 19 4.176 -14.164 -14.164 135 1HA GLY 19 HA2 GLY 19 7.070 -13.734 -13.734 136 2HA GLY 19 HA1 GLY 19 6.297 -14.673 -14.673 137 H SER 20 HN SER 20 6.421 -11.470 -11.470 138 HA SER 20 HA SER 20 4.437 -10.368 -10.368 139 1HB SER 20 HB2 SER 20 6.453 -8.871 -8.871 140 2HB SER 20 HB1 SER 20 4.697 -8.540 -8.540 141 HG SER 20 HG SER 20 4.363 -10.656 -10.656 142 H SER 21 HN SER 21 6.782 -11.174 -11.174 143 HA SER 21 HA SER 21 8.704 -9.412 -9.412 144 1HB SER 21 HB2 SER 21 7.688 -11.046 -11.046 145 2HB SER 21 HB1 SER 21 9.395 -10.694 -10.694 146 HG SER 21 HG SER 21 8.709 -12.800 -12.800 147 H GLY 22 HN GLY 22 5.822 -9.498 -9.498 148 1HA GLY 22 HA2 GLY 22 6.728 -7.402 -7.402 149 2HA GLY 22 HA1 GLY 22 5.048 -8.046 -8.046 150 H CYS 23 HN CYS 23 4.970 -7.468 -7.468 151 HA CYS 23 HA CYS 23 3.878 -4.838 -4.838 152 1HB CYS 23 HB2 CYS 23 2.851 -6.804 -6.804 153 2HB CYS 23 HB1 CYS 23 3.976 -6.256 -6.256 154 H ASP 24 HN ASP 24 6.650 -6.390 -6.390 155 HA ASP 24 HA ASP 24 7.577 -4.167 -4.167 156 1HB ASP 24 HB2 ASP 24 8.419 -6.582 -6.582 157 2HB ASP 24 HB1 ASP 24 9.342 -6.334 -6.334 158 H THR 25 HN THR 25 8.163 -5.192 -5.192 159 HA THR 25 HA THR 25 9.834 -3.006 -3.006 160 HB THR 25 HB THR 25 8.832 -3.414 -3.414 161 HG1 THR 25 HG1 THR 25 7.205 -4.933 -4.933 162 1HG2 THR 25 HG23 THR 25 10.664 -5.327 -5.327 163 2HG2 THR 25 HG22 THR 25 10.590 -5.209 -5.209 164 3HG2 THR 25 HG21 THR 25 11.170 -3.807 -3.807 165 H LEU 26 HN LEU 26 6.250 -3.228 -3.228 166 HA LEU 26 HA LEU 26 5.841 -0.707 -0.707 167 1HB LEU 26 HB2 LEU 26 4.079 -2.225 -2.225 168 2HB LEU 26 HB1 LEU 26 3.587 -0.739 -0.739 169 HG LEU 26 HG LEU 26 4.347 -3.361 -3.361 170 1HD1 LEU 26 HD13 LEU 26 2.310 -3.639 -3.639 171 2HD1 LEU 26 HD12 LEU 26 1.563 -2.210 -2.210 172 3HD1 LEU 26 HD11 LEU 26 1.911 -3.696 -3.696 173 1HD2 LEU 26 HD23 LEU 26 3.012 -0.790 -0.790 174 2HD2 LEU 26 HD22 LEU 26 4.666 -1.386 -1.386 175 3HD2 LEU 26 HD21 LEU 26 3.225 -2.328 -2.328 176 H CYS 27 HN CYS 27 6.149 -1.845 -1.845 177 HA CYS 27 HA CYS 27 5.755 0.505 0.505 178 1HB CYS 27 HB2 CYS 27 6.075 -1.818 -1.818 179 2HB CYS 27 HB1 CYS 27 7.834 -1.646 -1.646 180 H LYS 28 HN LYS 28 8.857 -0.747 -0.747 181 HA LYS 28 HA LYS 28 10.417 1.383 1.383 182 1HB LYS 28 HB2 LYS 28 10.731 -0.325 -0.325 183 2HB LYS 28 HB1 LYS 28 11.978 0.816 0.816 184 1HG LYS 28 HG2 LYS 28 10.962 -1.686 -1.686 185 2HG LYS 28 HG1 LYS 28 12.504 -1.522 -1.522 186 1HD LYS 28 HD2 LYS 28 13.223 0.277 0.277 187 2HD LYS 28 HD1 LYS 28 11.689 0.033 0.033 188 1HE LYS 28 HE2 LYS 28 12.312 -2.362 -2.362 189 2HE LYS 28 HE1 LYS 28 13.881 -2.109 -2.109 190 1HZ LYS 28 HZ2 LYS 28 12.972 -0.630 -0.630 191 2HZ LYS 28 HZ1 LYS 28 14.085 -1.911 -1.911 192 3HZ LYS 28 HZ3 LYS 28 14.458 -0.443 -0.443 193 H GLU 29 HN GLU 29 8.636 1.065 1.065 194 HA GLU 29 HA GLU 29 9.702 3.533 3.533 195 1HB GLU 29 HB2 GLU 29 8.093 3.414 3.414 196 2HB GLU 29 HB1 GLU 29 9.050 1.913 1.913 197 1HG GLU 29 HG2 GLU 29 7.111 0.859 0.859 198 2HG GLU 29 HG1 GLU 29 6.122 2.343 2.343 199 H LYS 30 HN LYS 30 6.878 2.774 2.774 200 HA LYS 30 HA LYS 30 5.713 5.379 5.379 201 1HB LYS 30 HB2 LYS 30 5.185 3.140 3.140 202 2HB LYS 30 HB1 LYS 30 4.250 4.675 4.675 203 1HG LYS 30 HG2 LYS 30 4.484 2.813 2.813 204 2HG LYS 30 HG1 LYS 30 3.186 2.655 2.655 205 1HD LYS 30 HD2 LYS 30 2.207 4.766 4.766 206 2HD LYS 30 HD1 LYS 30 3.667 5.323 5.323 207 1HE LYS 30 HE2 LYS 30 1.828 4.713 4.713 208 2HE LYS 30 HE1 LYS 30 3.315 3.711 3.711 209 1HZ LYS 30 HZ3 LYS 30 0.950 2.863 2.863 210 2HZ LYS 30 HZ2 LYS 30 1.235 2.459 2.459 211 3HZ LYS 30 HZ1 LYS 30 2.303 1.926 1.926 212 H GLY 31 HN GLY 31 8.332 4.123 4.123 213 1HA GLY 31 HA2 GLY 31 9.849 5.652 5.652 214 2HA GLY 31 HA1 GLY 31 8.535 6.758 6.758 215 H GLY 32 HN GLY 32 8.347 3.248 3.248 216 1HA GLY 32 HA2 GLY 32 8.720 3.894 3.894 217 2HA GLY 32 HA1 GLY 32 7.985 2.432 2.432 218 H THR 33 HN THR 33 10.707 3.420 3.420 219 HA THR 33 HA THR 33 12.624 2.143 2.143 220 HB THR 33 HB THR 33 14.231 3.248 3.248 221 HG1 THR 33 HG1 THR 33 13.321 4.753 4.753 222 1HG2 THR 33 HG23 THR 33 13.618 4.188 4.188 223 2HG2 THR 33 HG22 THR 33 12.171 4.987 4.987 224 3HG2 THR 33 HG21 THR 33 13.821 5.509 5.509 225 H SER 34 HN SER 34 10.464 0.934 0.934 226 HA SER 34 HA SER 34 11.948 -1.369 -1.369 227 1HB SER 34 HB2 SER 34 11.193 -0.063 -0.063 228 2HB SER 34 HB1 SER 34 11.598 -1.810 -1.810 229 HG SER 34 HG SER 34 13.391 0.041 0.041 230 H GLY 35 HN GLY 35 10.049 -3.025 -3.025 231 1HA GLY 35 HA2 GLY 35 7.505 -1.919 -1.919 232 2HA GLY 35 HA1 GLY 35 8.088 -2.812 -2.812 233 H HIS 36 HN HIS 36 6.087 -4.064 -4.064 234 HA HIS 36 HA HIS 36 7.406 -6.293 -6.293 235 1HB HIS 36 HB2 HIS 36 5.751 -4.660 -4.660 236 2HB HIS 36 HB1 HIS 36 6.378 -6.329 -6.329 237 HD1 HIS 36 HD1 HIS 36 7.480 -2.735 -2.735 238 HD2 HIS 36 HD2 HIS 36 9.174 -6.557 -6.557 239 HE1 HIS 36 HE1 HIS 36 9.777 -2.430 -2.430 240 HE2 HIS 36 HE2 HIS 36 10.770 -4.751 -4.751 241 H CYS 37 HN CYS 37 4.663 -6.923 -6.923 242 HA CYS 37 HA CYS 37 2.892 -6.670 -6.670 243 1HB CYS 37 HB2 CYS 37 4.497 -8.720 -8.720 244 2HB CYS 37 HB1 CYS 37 3.927 -9.413 -9.413 245 H GLY 38 HN GLY 38 0.745 -7.755 -7.755 246 1HA GLY 38 HA2 GLY 38 0.813 -8.589 -8.589 247 2HA GLY 38 HA1 GLY 38 0.493 -6.789 -6.789 248 H PHE 39 HN PHE 39 -1.907 -7.390 -7.390 249 HA PHE 39 HA PHE 39 -3.352 -7.989 -7.989 250 1HB PHE 39 HB2 PHE 39 -3.015 -10.146 -10.146 251 2HB PHE 39 HB1 PHE 39 -4.035 -9.280 -9.280 252 HD1 PHE 39 HD2 PHE 39 -6.447 -8.730 -8.730 253 HD2 PHE 39 HD1 PHE 39 -3.925 -11.295 -11.295 254 HE1 PHE 39 HE2 PHE 39 -8.445 -9.748 -9.748 255 HE2 PHE 39 HE1 PHE 39 -5.918 -12.306 -12.306 256 HZ PHE 39 HZ PHE 39 -8.189 -11.553 -11.553 257 H LYS 40 HN LYS 40 -5.362 -6.758 -6.758 258 HA LYS 40 HA LYS 40 -5.644 -5.134 -5.134 259 1HB LYS 40 HB2 LYS 40 -5.988 -4.391 -4.391 260 2HB LYS 40 HB1 LYS 40 -6.941 -3.530 -3.530 261 1HG LYS 40 HG2 LYS 40 -3.914 -3.641 -3.641 262 2HG LYS 40 HG1 LYS 40 -4.634 -2.569 -2.569 263 1HD LYS 40 HD2 LYS 40 -4.304 -1.264 -1.264 264 2HD LYS 40 HD1 LYS 40 -6.065 -1.455 -1.455 265 1HE LYS 40 HE2 LYS 40 -6.207 -3.154 -3.154 266 2HE LYS 40 HE1 LYS 40 -4.416 -3.045 -3.045 267 1HZ LYS 40 HZ1 LYS 40 -4.712 -0.717 -0.717 268 2HZ LYS 40 HZ3 LYS 40 -6.392 -0.848 -0.848 269 3HZ LYS 40 HZ2 LYS 40 -5.624 -1.727 -1.727 270 H VAL 41 HN VAL 41 -7.291 -6.323 -6.323 271 HA VAL 41 HA VAL 41 -9.145 -7.737 -7.737 272 HB VAL 41 HB VAL 41 -9.606 -7.155 -7.155 273 1HG1 VAL 41 HG13 VAL 41 -11.401 -8.297 -8.297 274 2HG1 VAL 41 HG12 VAL 41 -10.206 -9.558 -9.558 275 3HG1 VAL 41 HG11 VAL 41 -10.703 -9.404 -9.404 276 1HG2 VAL 41 HG23 VAL 41 -7.716 -9.299 -9.299 277 2HG2 VAL 41 HG22 VAL 41 -7.221 -7.914 -7.914 278 3HG2 VAL 41 HG21 VAL 41 -8.273 -9.212 -9.212 279 H GLY 42 HN GLY 42 -10.929 -6.808 -6.808 280 1HA GLY 42 HA2 GLY 42 -12.712 -5.079 -5.079 281 2HA GLY 42 HA1 GLY 42 -11.271 -3.972 -3.972 282 H HIS 43 HN HIS 43 -9.566 -5.497 -5.497 283 HA HIS 43 HA HIS 43 -11.075 -5.219 -5.219 284 1HB HIS 43 HB2 HIS 43 -8.310 -4.133 -4.133 285 2HB HIS 43 HB1 HIS 43 -8.787 -4.476 -4.476 286 HD1 HIS 43 HD1 HIS 43 -8.133 -1.601 -1.601 287 HD2 HIS 43 HD2 HIS 43 -12.024 -3.172 -3.172 288 HE1 HIS 43 HE1 HIS 43 -9.706 0.323 0.323 289 HE2 HIS 43 HE2 HIS 43 -12.037 -0.660 -0.660 290 H GLY 44 HN GLY 44 -7.804 -6.450 -6.450 291 1HA GLY 44 HA2 GLY 44 -8.215 -9.021 -9.021 292 2HA GLY 44 HA1 GLY 44 -7.996 -8.462 -8.462 293 H LEU 45 HN LEU 45 -5.969 -9.451 -9.451 294 HA LEU 45 HA LEU 45 -3.761 -9.045 -9.045 295 1HB LEU 45 HB2 LEU 45 -4.533 -10.527 -10.527 296 2HB LEU 45 HB1 LEU 45 -2.964 -9.710 -9.710 297 HG LEU 45 HG LEU 45 -3.588 -11.550 -11.550 298 1HD1 LEU 45 HD11 LEU 45 -3.951 -12.788 -12.788 299 2HD1 LEU 45 HD13 LEU 45 -2.322 -12.308 -12.308 300 3HD1 LEU 45 HD12 LEU 45 -2.476 -13.386 -13.386 301 1HD2 LEU 45 HD23 LEU 45 -1.510 -10.083 -10.083 302 2HD2 LEU 45 HD22 LEU 45 -1.190 -11.852 -11.852 303 3HD2 LEU 45 HD21 LEU 45 -0.812 -10.899 -10.899 304 H ALA 46 HN ALA 46 -2.214 -7.182 -7.182 305 HA ALA 46 HA ALA 46 -2.871 -5.221 -5.221 306 1HB ALA 46 HB2 ALA 46 -2.727 -4.735 -4.735 307 2HB ALA 46 HB1 ALA 46 -2.831 -3.432 -3.432 308 3HB ALA 46 HB3 ALA 46 -4.213 -4.562 -4.562 309 H CYS 47 HN CYS 47 -0.792 -3.689 -3.689 310 HA CYS 47 HA CYS 47 1.427 -5.479 -5.479 311 1HB CYS 47 HB2 CYS 47 1.554 -3.223 -3.223 312 2HB CYS 47 HB1 CYS 47 2.884 -4.334 -4.334 313 H TRP 48 HN TRP 48 3.509 -3.732 -3.732 314 HA TRP 48 HA TRP 48 2.352 -1.539 -1.539 315 1HB TRP 48 HB2 TRP 48 2.267 -3.278 -3.278 316 2HB TRP 48 HB1 TRP 48 3.856 -3.920 -3.920 317 HD1 TRP 48 HD1 TRP 48 6.021 -2.216 -2.216 318 HE1 TRP 48 HE1 TRP 48 6.523 -0.618 -0.618 319 HE3 TRP 48 HE3 TRP 48 1.331 -2.029 -2.029 320 HZ2 TRP 48 HZ2 TRP 48 5.024 0.608 0.608 321 HZ3 TRP 48 HZ3 TRP 48 0.909 -0.628 -0.628 322 HH2 TRP 48 HH2 TRP 48 2.733 0.681 0.681 323 H CYS 49 HN CYS 49 4.013 0.061 0.061 324 HA CYS 49 HA CYS 49 6.508 -0.314 -0.314 325 1HB CYS 49 HB2 CYS 49 4.443 1.848 1.848 326 2HB CYS 49 HB1 CYS 49 6.197 2.033 2.033 327 H ASN 50 HN ASN 50 8.028 1.320 1.320 328 HA ASN 50 HA ASN 50 7.013 2.825 2.825 329 1HB ASN 50 HB2 ASN 50 9.719 1.401 1.401 330 2HB ASN 50 HB1 ASN 50 9.484 2.719 2.719 331 1HD2 ASN 50 HD22 ASN 50 7.842 0.723 0.723 332 2HD2 ASN 50 HD21 ASN 50 8.255 2.331 2.331 333 H ALA 51 HN ALA 51 7.417 4.990 4.990 334 HA ALA 51 HA ALA 51 8.363 6.836 6.836 335 1HB ALA 51 HB2 ALA 51 10.636 5.865 5.865 336 2HB ALA 51 HB1 ALA 51 10.668 5.534 5.534 337 3HB ALA 51 HB3 ALA 51 10.595 7.232 7.232 338 H LEU 52 HN LEU 52 6.260 6.109 6.109 339 HA LEU 52 HA LEU 52 6.873 6.714 6.714 340 1HB LEU 52 HB2 LEU 52 4.201 6.333 6.333 341 2HB LEU 52 HB1 LEU 52 4.281 6.935 6.935 342 HG LEU 52 HG LEU 52 5.476 4.253 4.253 343 1HD1 LEU 52 HD13 LEU 52 2.728 4.878 4.878 344 2HD1 LEU 52 HD12 LEU 52 3.418 3.231 3.231 345 3HD1 LEU 52 HD11 LEU 52 3.020 4.234 4.234 346 1HD2 LEU 52 HD22 LEU 52 6.408 5.236 5.236 347 2HD2 LEU 52 HD21 LEU 52 5.499 3.716 3.716 348 3HD2 LEU 52 HD23 LEU 52 4.753 5.303 5.303 349 HA PRO 53 HA PRO 53 6.470 10.996 10.996 350 1HB PRO 53 HB2 PRO 53 6.328 12.246 12.246 351 2HB PRO 53 HB1 PRO 53 7.844 11.549 11.549 352 1HG PRO 53 HG1 PRO 53 5.935 10.274 10.274 353 2HG PRO 53 HG2 PRO 53 7.741 10.321 10.321 354 1HD PRO 53 HD1 PRO 53 6.270 8.133 8.133 355 2HD PRO 53 HD2 PRO 53 7.893 8.556 8.556 356 H ASP 54 HN ASP 54 4.881 12.920 12.920 357 HA ASP 54 HA ASP 54 2.492 11.737 11.737 358 1HB ASP 54 HB2 ASP 54 3.194 14.658 14.658 359 2HB ASP 54 HB1 ASP 54 1.741 14.109 14.109 360 H ASN 55 HN ASN 55 3.438 12.408 12.408 361 HA ASN 55 HA ASN 55 0.832 13.279 13.279 362 1HB ASN 55 HB2 ASN 55 1.839 13.212 13.212 363 2HB ASN 55 HB1 ASN 55 2.818 14.206 14.206 364 1HD2 ASN 55 HD21 ASN 55 4.553 10.978 10.978 365 2HD2 ASN 55 HD22 ASN 55 2.955 11.532 11.532 366 H VAL 56 HN VAL 56 2.171 10.295 10.295 367 HA VAL 56 HA VAL 56 0.919 8.822 8.822 368 HB VAL 56 HB VAL 56 2.354 7.605 7.605 369 1HG1 VAL 56 HG12 VAL 56 1.850 6.689 6.689 370 2HG1 VAL 56 HG11 VAL 56 2.719 5.757 5.757 371 3HG1 VAL 56 HG13 VAL 56 0.965 6.097 6.097 372 1HG2 VAL 56 HG22 VAL 56 3.571 8.783 8.783 373 2HG2 VAL 56 HG21 VAL 56 3.919 9.283 9.283 374 3HG2 VAL 56 HG23 VAL 56 4.428 7.667 7.667 375 H GLY 57 HN GLY 57 -1.141 7.899 7.899 376 1HA GLY 57 HA2 GLY 57 -2.313 8.290 8.290 377 2HA GLY 57 HA1 GLY 57 -3.176 8.062 8.062 378 H ILE 58 HN ILE 58 -3.501 6.355 6.355 379 HA ILE 58 HA ILE 58 -2.541 3.798 3.798 380 HB ILE 58 HB ILE 58 -1.492 3.378 3.378 381 1HG1 ILE 58 HG12 ILE 58 -1.439 6.461 6.461 382 2HG1 ILE 58 HG11 ILE 58 -2.499 5.377 5.377 383 1HG2 ILE 58 HG21 ILE 58 -0.274 3.979 3.979 384 2HG2 ILE 58 HG23 ILE 58 0.017 5.598 5.598 385 3HG2 ILE 58 HG22 ILE 58 0.668 4.130 4.130 386 1HD1 ILE 58 HD11 ILE 58 -0.435 4.151 4.151 387 2HD1 ILE 58 HD13 ILE 58 0.586 5.410 5.410 388 3HD1 ILE 58 HD12 ILE 58 -0.551 5.872 5.872 389 H ILE 59 HN ILE 59 -3.201 3.024 3.024 390 HA ILE 59 HA ILE 59 -6.051 3.126 3.126 391 HB ILE 59 HB ILE 59 -4.274 2.043 2.043 392 1HG1 ILE 59 HG12 ILE 59 -5.704 -0.054 -0.054 393 2HG1 ILE 59 HG11 ILE 59 -6.236 0.837 0.837 394 1HG2 ILE 59 HG22 ILE 59 -7.361 2.309 2.309 395 2HG2 ILE 59 HG21 ILE 59 -6.408 1.284 1.284 396 3HG2 ILE 59 HG23 ILE 59 -6.209 3.062 3.062 397 1HD1 ILE 59 HD11 ILE 59 -3.306 0.160 0.160 398 2HD1 ILE 59 HD13 ILE 59 -4.320 -0.781 -0.781 399 3HD1 ILE 59 HD12 ILE 59 -3.839 0.907 0.907 400 H VAL 60 HN VAL 60 -7.365 4.766 4.766 401 HA VAL 60 HA VAL 60 -6.265 7.000 7.000 402 HB VAL 60 HB VAL 60 -5.821 6.592 6.592 403 1HG1 VAL 60 HG11 VAL 60 -8.195 6.953 6.953 404 2HG1 VAL 60 HG13 VAL 60 -8.123 8.616 8.616 405 3HG1 VAL 60 HG12 VAL 60 -7.113 8.188 8.188 406 1HG2 VAL 60 HG21 VAL 60 -4.440 7.937 7.937 407 2HG2 VAL 60 HG23 VAL 60 -4.905 8.866 8.866 408 3HG2 VAL 60 HG22 VAL 60 -5.714 9.211 9.211 409 H GLU 61 HN GLU 61 -8.069 8.583 8.583 410 HA GLU 61 HA GLU 61 -10.037 9.216 9.216 411 1HB GLU 61 HB2 GLU 61 -11.008 8.087 8.087 412 2HB GLU 61 HB1 GLU 61 -11.194 6.611 6.611 413 1HG GLU 61 HG2 GLU 61 -13.366 7.805 7.805 414 2HG GLU 61 HG1 GLU 61 -12.815 7.930 7.930 415 H GLY 62 HN GLY 62 -11.487 6.258 6.258 416 1HA GLY 62 HA2 GLY 62 -9.751 5.942 5.942 417 2HA GLY 62 HA1 GLY 62 -11.497 5.428 5.428 418 H GLU 63 HN GLU 63 -11.964 4.228 4.228 419 HA GLU 63 HA GLU 63 -9.798 3.309 3.309 420 1HB GLU 63 HB2 GLU 63 -10.024 1.398 1.398 421 2HB GLU 63 HB1 GLU 63 -11.701 1.160 1.160 422 1HG GLU 63 HG2 GLU 63 -10.799 0.571 0.571 423 2HG GLU 63 HG1 GLU 63 -9.122 0.931 0.931 424 H LYS 64 HN LYS 64 -11.121 2.534 2.534 425 HA LYS 64 HA LYS 64 -13.791 2.869 2.869 426 1HB LYS 64 HB2 LYS 64 -12.987 5.422 5.422 427 2HB LYS 64 HB1 LYS 64 -12.165 5.234 5.234 428 1HG LYS 64 HG2 LYS 64 -14.317 6.422 6.422 429 2HG LYS 64 HG1 LYS 64 -14.377 4.888 4.888 430 1HD LYS 64 HD2 LYS 64 -16.496 5.275 5.275 431 2HD LYS 64 HD1 LYS 64 -15.711 3.832 3.832 432 1HE LYS 64 HE2 LYS 64 -14.966 5.230 5.230 433 2HE LYS 64 HE1 LYS 64 -15.735 6.683 6.683 434 1HZ LYS 64 HZ2 LYS 64 -17.849 5.489 5.489 435 2HZ LYS 64 HZ1 LYS 64 -17.093 4.191 4.191 436 3HZ LYS 64 HZ3 LYS 64 -17.153 5.718 5.718 437 H CYS 65 HN CYS 65 -13.693 3.124 3.124 438 HA CYS 65 HA CYS 65 -11.095 2.614 2.614 439 1HB CYS 65 HB2 CYS 65 -11.737 0.198 0.198 440 2HB CYS 65 HB1 CYS 65 -13.399 0.589 0.589 441 H HIS 66 HN HIS 66 -11.201 3.724 3.724 442 HA HIS 66 HA HIS 66 -13.630 3.887 3.887 443 1HB HIS 66 HB2 HIS 66 -13.753 6.439 6.439 444 2HB HIS 66 HB1 HIS 66 -14.320 5.804 5.804 445 HD1 HIS 66 HD1 HIS 66 -11.637 7.947 7.947 446 HD2 HIS 66 HD2 HIS 66 -12.725 6.389 6.389 447 HE1 HIS 66 HE1 HIS 66 -10.290 9.186 9.186 448 HE2 HIS 66 HE2 HIS 66 -10.996 8.239 8.239 449 H SER 67 HN SER 67 -12.848 5.385 5.385 450 HA SER 67 HA SER 67 -10.200 5.722 5.722 451 1HB SER 67 HB2 SER 67 -11.415 3.033 3.033 452 2HB SER 67 HB1 SER 67 -10.021 3.830 3.830 453 HG SER 67 HG SER 67 -9.979 3.363 3.363 454 1HN NH2 68 H1 NH2 68 -10.415 6.161 6.161 455 2HN NH2 68 H2 NH2 68 -11.996 6.684 6.684 Start of MODEL 15 1 1H VAL 1 HT2 VAL 1 7.091 12.040 12.040 2 2H VAL 1 HT1 VAL 1 7.514 12.522 12.522 3 3H VAL 1 HT3 VAL 1 5.902 12.659 12.659 4 HA VAL 1 HA VAL 1 6.086 10.838 10.838 5 HB VAL 1 HB VAL 1 7.479 8.821 8.821 6 1HG1 VAL 1 HG13 VAL 1 8.249 10.428 10.428 7 2HG1 VAL 1 HG12 VAL 1 9.085 11.419 11.419 8 3HG1 VAL 1 HG11 VAL 1 9.625 9.736 9.736 9 1HG2 VAL 1 HG23 VAL 1 7.736 9.292 9.292 10 2HG2 VAL 1 HG22 VAL 1 9.315 9.061 9.061 11 3HG2 VAL 1 HG21 VAL 1 8.776 10.718 10.718 12 H ARG 2 HN ARG 2 5.238 8.491 8.491 13 HA ARG 2 HA ARG 2 4.043 8.363 8.363 14 1HB ARG 2 HB2 ARG 2 2.111 7.091 7.091 15 2HB ARG 2 HB1 ARG 2 2.116 8.785 8.785 16 1HG ARG 2 HG2 ARG 2 3.487 6.799 6.799 17 2HG ARG 2 HG1 ARG 2 1.737 6.586 6.586 18 1HD ARG 2 HD2 ARG 2 2.849 9.376 9.376 19 2HD ARG 2 HD1 ARG 2 2.679 8.074 8.074 20 HE ARG 2 HE ARG 2 0.349 8.122 8.122 21 1HH1 ARG 2 HH11 ARG 2 1.741 10.543 10.543 22 2HH1 ARG 2 HH12 ARG 2 0.215 11.308 11.308 23 1HH2 ARG 2 HH21 ARG 2 -1.669 9.111 9.111 24 2HH2 ARG 2 HH22 ARG 2 -1.729 10.491 10.491 25 H ASP 3 HN ASP 3 3.550 5.936 5.936 26 HA ASP 3 HA ASP 3 5.060 4.075 4.075 27 1HB ASP 3 HB2 ASP 3 4.795 3.842 3.842 28 2HB ASP 3 HB1 ASP 3 5.727 2.778 2.778 29 H GLY 4 HN GLY 4 3.301 2.406 2.406 30 1HA GLY 4 HA2 GLY 4 1.196 2.332 2.332 31 2HA GLY 4 HA1 GLY 4 0.749 3.212 3.212 32 H TYR 5 HN TYR 5 -0.660 1.011 1.011 33 HA TYR 5 HA TYR 5 0.766 -0.967 -0.967 34 1HB TYR 5 HB2 TYR 5 -2.181 -0.585 -0.585 35 2HB TYR 5 HB1 TYR 5 -1.727 -1.644 -1.644 36 HD1 TYR 5 HD1 TYR 5 -0.190 -3.627 -3.627 37 HD2 TYR 5 HD2 TYR 5 -2.048 -1.406 -1.406 38 HE1 TYR 5 HE1 TYR 5 0.043 -5.566 -5.566 39 HE2 TYR 5 HE2 TYR 5 -1.861 -3.349 -3.349 40 HH TYR 5 HH TYR 5 -1.283 -5.570 -5.570 41 H ILE 6 HN ILE 6 0.730 -0.684 -0.684 42 HA ILE 6 HA ILE 6 -0.056 2.003 2.003 43 HB ILE 6 HB ILE 6 2.303 1.495 1.495 44 1HG1 ILE 6 HG12 ILE 6 0.517 1.827 1.827 45 2HG1 ILE 6 HG11 ILE 6 1.300 3.102 3.102 46 1HG2 ILE 6 HG23 ILE 6 2.157 -0.944 -0.944 47 2HG2 ILE 6 HG22 ILE 6 1.226 -0.778 -0.778 48 3HG2 ILE 6 HG21 ILE 6 2.944 -0.267 -0.267 49 1HD1 ILE 6 HD11 ILE 6 3.563 2.121 2.121 50 2HD1 ILE 6 HD13 ILE 6 2.577 1.087 1.087 51 3HD1 ILE 6 HD12 ILE 6 2.483 2.872 2.872 52 H ALA 7 HN ALA 7 -1.342 2.205 2.205 53 HA ALA 7 HA ALA 7 -2.904 -0.117 -0.117 54 1HB ALA 7 HB1 ALA 7 -3.864 2.809 2.809 55 2HB ALA 7 HB3 ALA 7 -4.902 1.507 1.507 56 3HB ALA 7 HB2 ALA 7 -4.330 1.429 1.429 57 H GLN 8 HN GLN 8 -4.275 0.801 0.801 58 HA GLN 8 HA GLN 8 -2.658 2.412 2.412 59 1HB GLN 8 HB2 GLN 8 -5.502 1.249 1.249 60 2HB GLN 8 HB1 GLN 8 -4.706 2.167 2.167 61 1HG GLN 8 HG2 GLN 8 -3.069 0.458 0.458 62 2HG GLN 8 HG1 GLN 8 -3.385 -0.368 -0.368 63 1HE2 GLN 8 HE21 GLN 8 -6.374 -2.042 -2.042 64 2HE2 GLN 8 HE22 GLN 8 -5.513 -1.408 -1.408 65 HA PRO 9 HA PRO 9 -3.628 5.712 5.712 66 1HB PRO 9 HB2 PRO 9 -4.537 7.363 7.363 67 2HB PRO 9 HB1 PRO 9 -3.338 7.853 7.853 68 1HG PRO 9 HG1 PRO 9 -2.485 6.873 6.873 69 2HG PRO 9 HG2 PRO 9 -1.696 6.274 6.274 70 1HD PRO 9 HD1 PRO 9 -3.794 4.857 4.857 71 2HD PRO 9 HD2 PRO 9 -2.350 4.212 4.212 72 H GLU 10 HN GLU 10 -6.554 5.078 5.078 73 HA GLU 10 HA GLU 10 -8.035 7.231 7.231 74 1HB GLU 10 HB2 GLU 10 -8.976 4.799 4.799 75 2HB GLU 10 HB1 GLU 10 -9.879 6.321 6.321 76 1HG GLU 10 HG2 GLU 10 -7.246 6.009 6.009 77 2HG GLU 10 HG1 GLU 10 -8.906 6.152 6.152 78 H ASN 11 HN ASN 11 -7.000 5.554 5.554 79 HA ASN 11 HA ASN 11 -7.441 4.513 4.513 80 1HB ASN 11 HB2 ASN 11 -9.245 6.241 6.241 81 2HB ASN 11 HB1 ASN 11 -10.417 5.101 5.101 82 1HD2 ASN 11 HD21 ASN 11 -11.032 4.467 4.467 83 2HD2 ASN 11 HD22 ASN 11 -11.605 5.219 5.219 84 H CYS 12 HN CYS 12 -6.885 2.841 2.841 85 HA CYS 12 HA CYS 12 -8.972 0.723 0.723 86 1HB CYS 12 HB2 CYS 12 -7.394 1.814 1.814 87 2HB CYS 12 HB1 CYS 12 -7.057 0.088 0.088 88 H VAL 13 HN VAL 13 -6.724 -1.176 -1.176 89 HA VAL 13 HA VAL 13 -4.891 -1.034 -1.034 90 HB VAL 13 HB VAL 13 -4.921 -3.598 -3.598 91 1HG1 VAL 13 HG12 VAL 13 -7.311 -2.021 -2.021 92 2HG1 VAL 13 HG11 VAL 13 -6.730 -3.637 -3.637 93 3HG1 VAL 13 HG13 VAL 13 -5.683 -2.199 -2.199 94 1HG2 VAL 13 HG23 VAL 13 -6.368 -4.020 -4.020 95 2HG2 VAL 13 HG22 VAL 13 -7.045 -4.754 -4.754 96 3HG2 VAL 13 HG21 VAL 13 -7.767 -3.240 -3.240 97 H TYR 14 HN TYR 14 -3.570 -3.415 -3.415 98 HA TYR 14 HA TYR 14 -3.420 -2.739 -2.739 99 1HB TYR 14 HB2 TYR 14 -1.174 -2.604 -2.604 100 2HB TYR 14 HB1 TYR 14 -0.892 -3.944 -3.944 101 HD1 TYR 14 HD2 TYR 14 -1.471 -3.269 -3.269 102 HD2 TYR 14 HD1 TYR 14 -0.226 -0.549 -0.549 103 HE1 TYR 14 HE2 TYR 14 -0.757 -1.670 -1.670 104 HE2 TYR 14 HE1 TYR 14 0.511 1.057 1.057 105 HH TYR 14 HH TYR 14 0.134 0.385 0.385 106 H HIS 15 HN HIS 15 -2.985 -5.112 -5.112 107 HA HIS 15 HA HIS 15 -4.133 -7.028 -7.028 108 1HB HIS 15 HB2 HIS 15 -3.832 -7.051 -7.051 109 2HB HIS 15 HB1 HIS 15 -4.131 -8.540 -8.540 110 HD1 HIS 15 HD1 HIS 15 -5.816 -5.093 -5.093 111 HD2 HIS 15 HD2 HIS 15 -6.765 -9.107 -9.107 112 HE1 HIS 15 HE1 HIS 15 -8.344 -5.257 -5.257 113 HE2 HIS 15 HE2 HIS 15 -8.858 -7.695 -7.695 114 H CYS 16 HN CYS 16 -2.419 -7.528 -7.528 115 HA CYS 16 HA CYS 16 0.041 -8.299 -8.299 116 1HB CYS 16 HB2 CYS 16 0.264 -6.500 -6.500 117 2HB CYS 16 HB1 CYS 16 -0.082 -7.824 -7.824 118 H PHE 17 HN PHE 17 1.020 -10.120 -10.120 119 HA PHE 17 HA PHE 17 -0.856 -12.280 -12.280 120 1HB PHE 17 HB2 PHE 17 2.097 -12.611 -12.611 121 2HB PHE 17 HB1 PHE 17 0.635 -13.290 -13.290 122 HD1 PHE 17 HD1 PHE 17 -0.739 -11.695 -11.695 123 HD2 PHE 17 HD2 PHE 17 3.147 -10.629 -10.629 124 HE1 PHE 17 HE1 PHE 17 -0.524 -9.957 -9.957 125 HE2 PHE 17 HE2 PHE 17 3.360 -8.910 -8.910 126 HZ PHE 17 HZ PHE 17 1.518 -8.560 -8.560 127 HA PRO 18 HA PRO 18 1.524 -12.854 -12.854 128 1HB PRO 18 HB2 PRO 18 1.754 -15.597 -15.597 129 2HB PRO 18 HB1 PRO 18 0.165 -14.751 -14.751 130 1HG PRO 18 HG1 PRO 18 1.380 -16.143 -16.143 131 2HG PRO 18 HG2 PRO 18 -0.256 -16.416 -16.416 132 1HD PRO 18 HD1 PRO 18 0.144 -14.669 -14.669 133 2HD PRO 18 HD2 PRO 18 -1.044 -14.263 -14.263 134 H GLY 19 HN GLY 19 3.211 -11.919 -11.919 135 1HA GLY 19 HA2 GLY 19 5.649 -12.845 -12.845 136 2HA GLY 19 HA1 GLY 19 5.303 -13.434 -13.434 137 H SER 20 HN SER 20 7.067 -11.081 -11.081 138 HA SER 20 HA SER 20 5.642 -8.776 -8.776 139 1HB SER 20 HB2 SER 20 8.588 -9.087 -9.087 140 2HB SER 20 HB1 SER 20 7.579 -7.589 -7.589 141 HG SER 20 HG SER 20 7.803 -8.660 -8.660 142 H SER 21 HN SER 21 6.902 -11.164 -11.164 143 HA SER 21 HA SER 21 9.160 -10.558 -10.558 144 1HB SER 21 HB2 SER 21 6.928 -11.869 -11.869 145 2HB SER 21 HB1 SER 21 8.652 -12.378 -12.378 146 HG SER 21 HG SER 21 7.364 -13.691 -13.691 147 H GLY 22 HN GLY 22 5.990 -9.629 -9.629 148 1HA GLY 22 HA2 GLY 22 7.371 -8.126 -8.126 149 2HA GLY 22 HA1 GLY 22 5.606 -8.414 -8.414 150 H CYS 23 HN CYS 23 6.025 -7.522 -7.522 151 HA CYS 23 HA CYS 23 5.235 -4.863 -4.863 152 1HB CYS 23 HB2 CYS 23 3.945 -6.205 -6.205 153 2HB CYS 23 HB1 CYS 23 5.265 -5.761 -5.761 154 H ASP 24 HN ASP 24 8.107 -6.431 -6.431 155 HA ASP 24 HA ASP 24 9.584 -4.370 -4.370 156 1HB ASP 24 HB2 ASP 24 10.353 -6.764 -6.764 157 2HB ASP 24 HB1 ASP 24 10.526 -6.360 -6.360 158 H THR 25 HN THR 25 9.118 -5.091 -5.091 159 HA THR 25 HA THR 25 10.264 -2.749 -2.749 160 HB THR 25 HB THR 25 8.369 -3.417 -3.417 161 HG1 THR 25 HG1 THR 25 7.712 -5.273 -5.273 162 1HG2 THR 25 HG21 THR 25 11.177 -4.610 -4.610 163 2HG2 THR 25 HG23 THR 25 10.327 -4.688 -4.688 164 3HG2 THR 25 HG22 THR 25 10.821 -3.094 -3.094 165 H LEU 26 HN LEU 26 6.769 -3.445 -3.445 166 HA LEU 26 HA LEU 26 5.875 -0.985 -0.985 167 1HB LEU 26 HB2 LEU 26 4.691 -2.871 -2.871 168 2HB LEU 26 HB1 LEU 26 3.954 -1.288 -1.288 169 HG LEU 26 HG LEU 26 2.773 -3.034 -3.034 170 1HD1 LEU 26 HD11 LEU 26 2.662 -0.701 -0.701 171 2HD1 LEU 26 HD13 LEU 26 4.093 -0.919 -0.919 172 3HD1 LEU 26 HD12 LEU 26 2.577 -1.821 -1.821 173 1HD2 LEU 26 HD22 LEU 26 4.567 -4.605 -4.605 174 2HD2 LEU 26 HD21 LEU 26 3.642 -4.082 -4.082 175 3HD2 LEU 26 HD23 LEU 26 5.281 -3.404 -3.404 176 H CYS 27 HN CYS 27 7.045 -1.912 -1.912 177 HA CYS 27 HA CYS 27 6.364 0.539 0.539 178 1HB CYS 27 HB2 CYS 27 6.971 -1.683 -1.683 179 2HB CYS 27 HB1 CYS 27 8.685 -1.251 -1.251 180 H LYS 28 HN LYS 28 9.388 -0.555 -0.555 181 HA LYS 28 HA LYS 28 10.718 1.851 1.851 182 1HB LYS 28 HB2 LYS 28 11.569 -0.274 -0.274 183 2HB LYS 28 HB1 LYS 28 12.563 1.142 1.142 184 1HG LYS 28 HG2 LYS 28 12.355 0.404 0.404 185 2HG LYS 28 HG1 LYS 28 11.513 -1.079 -1.079 186 1HD LYS 28 HD2 LYS 28 13.540 -1.720 -1.720 187 2HD LYS 28 HD1 LYS 28 14.402 -0.269 -0.269 188 1HE LYS 28 HE2 LYS 28 13.285 -2.607 -2.607 189 2HE LYS 28 HE1 LYS 28 15.024 -2.339 -2.339 190 1HZ LYS 28 HZ3 LYS 28 14.945 -0.258 -0.258 191 2HZ LYS 28 HZ2 LYS 28 13.318 -0.513 -0.513 192 3HZ LYS 28 HZ1 LYS 28 14.519 -1.562 -1.562 193 H GLU 29 HN GLU 29 8.776 0.922 0.922 194 HA GLU 29 HA GLU 29 9.794 3.129 3.129 195 1HB GLU 29 HB2 GLU 29 8.180 2.680 2.680 196 2HB GLU 29 HB1 GLU 29 8.862 1.127 1.127 197 1HG GLU 29 HG2 GLU 29 6.758 0.907 0.907 198 2HG GLU 29 HG1 GLU 29 6.076 2.330 2.330 199 H LYS 30 HN LYS 30 7.317 2.808 2.808 200 HA LYS 30 HA LYS 30 6.229 5.446 5.446 201 1HB LYS 30 HB2 LYS 30 6.112 3.660 3.660 202 2HB LYS 30 HB1 LYS 30 5.243 5.221 5.221 203 1HG LYS 30 HG2 LYS 30 4.837 2.724 2.724 204 2HG LYS 30 HG1 LYS 30 3.820 3.196 3.196 205 1HD LYS 30 HD2 LYS 30 3.176 5.321 5.321 206 2HD LYS 30 HD1 LYS 30 4.148 4.813 4.813 207 1HE LYS 30 HE2 LYS 30 1.733 3.277 3.277 208 2HE LYS 30 HE1 LYS 30 1.735 4.254 4.254 209 1HZ LYS 30 HZ2 LYS 30 3.485 1.910 1.910 210 2HZ LYS 30 HZ1 LYS 30 2.013 1.854 1.854 211 3HZ LYS 30 HZ3 LYS 30 3.316 2.754 2.754 212 H GLY 31 HN GLY 31 8.468 3.837 3.837 213 1HA GLY 31 HA2 GLY 31 10.540 4.969 4.969 214 2HA GLY 31 HA1 GLY 31 9.619 6.509 6.509 215 H GLY 32 HN GLY 32 8.939 3.128 3.128 216 1HA GLY 32 HA2 GLY 32 9.380 4.181 4.181 217 2HA GLY 32 HA1 GLY 32 8.423 2.723 2.723 218 H THR 33 HN THR 33 11.102 3.242 3.242 219 HA THR 33 HA THR 33 13.012 1.909 1.909 220 HB THR 33 HB THR 33 14.424 2.611 2.611 221 HG1 THR 33 HG1 THR 33 13.451 4.332 4.332 222 1HG2 THR 33 HG22 THR 33 14.620 3.593 3.593 223 2HG2 THR 33 HG21 THR 33 13.210 4.668 4.668 224 3HG2 THR 33 HG23 THR 33 14.743 4.860 4.860 225 H SER 34 HN SER 34 10.540 0.809 0.809 226 HA SER 34 HA SER 34 11.722 -1.696 -1.696 227 1HB SER 34 HB2 SER 34 11.228 -0.499 -0.499 228 2HB SER 34 HB1 SER 34 11.231 -2.278 -2.278 229 HG SER 34 HG SER 34 13.369 -0.694 -0.694 230 H GLY 35 HN GLY 35 9.806 -3.280 -3.280 231 1HA GLY 35 HA2 GLY 35 7.351 -2.179 -2.179 232 2HA GLY 35 HA1 GLY 35 7.625 -2.520 -2.520 233 H HIS 36 HN HIS 36 5.808 -4.230 -4.230 234 HA HIS 36 HA HIS 36 7.032 -6.717 -6.717 235 1HB HIS 36 HB2 HIS 36 5.474 -5.781 -5.781 236 2HB HIS 36 HB1 HIS 36 6.238 -7.383 -7.383 237 HD1 HIS 36 HD1 HIS 36 9.048 -7.150 -7.150 238 HD2 HIS 36 HD2 HIS 36 6.883 -3.957 -3.957 239 HE1 HIS 36 HE1 HIS 36 10.664 -5.780 -5.780 240 HE2 HIS 36 HE2 HIS 36 9.326 -3.866 -3.866 241 H CYS 37 HN CYS 37 4.464 -7.930 -7.930 242 HA CYS 37 HA CYS 37 2.365 -6.332 -6.332 243 1HB CYS 37 HB2 CYS 37 3.020 -9.086 -9.086 244 2HB CYS 37 HB1 CYS 37 1.408 -8.295 -8.295 245 H GLY 38 HN GLY 38 0.319 -7.586 -7.586 246 1HA GLY 38 HA2 GLY 38 0.650 -9.776 -9.776 247 2HA GLY 38 HA1 GLY 38 1.060 -8.283 -8.283 248 H PHE 39 HN PHE 39 -1.372 -9.225 -9.225 249 HA PHE 39 HA PHE 39 -3.225 -7.388 -7.388 250 1HB PHE 39 HB2 PHE 39 -3.682 -9.549 -9.549 251 2HB PHE 39 HB1 PHE 39 -3.729 -10.467 -10.467 252 HD1 PHE 39 HD2 PHE 39 -5.431 -7.604 -7.604 253 HD2 PHE 39 HD1 PHE 39 -5.819 -10.722 -10.722 254 HE1 PHE 39 HE2 PHE 39 -7.880 -7.418 -7.418 255 HE2 PHE 39 HE1 PHE 39 -8.264 -10.505 -10.505 256 HZ PHE 39 HZ PHE 39 -9.311 -8.878 -8.878 257 H LYS 40 HN LYS 40 -4.451 -6.913 -6.913 258 HA LYS 40 HA LYS 40 -4.508 -8.541 -8.541 259 1HB LYS 40 HB2 LYS 40 -2.932 -5.883 -5.883 260 2HB LYS 40 HB1 LYS 40 -3.816 -6.567 -6.567 261 1HG LYS 40 HG2 LYS 40 -2.516 -8.619 -8.619 262 2HG LYS 40 HG1 LYS 40 -1.549 -8.075 -8.075 263 1HD LYS 40 HD2 LYS 40 -0.434 -6.364 -6.364 264 2HD LYS 40 HD1 LYS 40 -1.661 -6.428 -6.428 265 1HE LYS 40 HE2 LYS 40 0.486 -7.473 -7.473 266 2HE LYS 40 HE1 LYS 40 -0.875 -8.664 -8.664 267 1HZ LYS 40 HZ1 LYS 40 1.162 -8.397 -8.397 268 2HZ LYS 40 HZ3 LYS 40 1.149 -9.552 -9.552 269 3HZ LYS 40 HZ2 LYS 40 -0.081 -9.547 -9.547 270 H VAL 41 HN VAL 41 -6.352 -8.203 -8.203 271 HA VAL 41 HA VAL 41 -8.097 -7.378 -7.378 272 HB VAL 41 HB VAL 41 -8.095 -5.051 -5.051 273 1HG1 VAL 41 HG11 VAL 41 -10.264 -6.545 -6.545 274 2HG1 VAL 41 HG13 VAL 41 -10.675 -5.426 -5.426 275 3HG1 VAL 41 HG12 VAL 41 -9.853 -4.790 -4.790 276 1HG2 VAL 41 HG22 VAL 41 -9.206 -7.903 -7.903 277 2HG2 VAL 41 HG21 VAL 41 -7.901 -7.105 -7.105 278 3HG2 VAL 41 HG23 VAL 41 -9.572 -6.486 -6.486 279 H GLY 42 HN GLY 42 -8.703 -4.761 -4.761 280 1HA GLY 42 HA2 GLY 42 -7.092 -3.093 -3.093 281 2HA GLY 42 HA1 GLY 42 -6.527 -4.603 -4.603 282 H HIS 43 HN HIS 43 -7.678 -4.838 -4.838 283 HA HIS 43 HA HIS 43 -10.604 -4.669 -4.669 284 1HB HIS 43 HB2 HIS 43 -8.912 -3.732 -3.732 285 2HB HIS 43 HB1 HIS 43 -10.689 -3.880 -3.880 286 HD1 HIS 43 HD1 HIS 43 -9.675 -1.293 -1.293 287 HD2 HIS 43 HD2 HIS 43 -10.218 -2.033 -2.033 288 HE1 HIS 43 HE1 HIS 43 -9.815 0.955 0.955 289 HE2 HIS 43 HE2 HIS 43 -10.171 0.463 0.463 290 H GLY 44 HN GLY 44 -7.439 -5.840 -5.840 291 1HA GLY 44 HA2 GLY 44 -8.325 -8.437 -8.437 292 2HA GLY 44 HA1 GLY 44 -8.002 -7.606 -7.606 293 H LEU 45 HN LEU 45 -5.849 -9.192 -9.192 294 HA LEU 45 HA LEU 45 -4.185 -8.338 -8.338 295 1HB LEU 45 HB2 LEU 45 -4.353 -10.659 -10.659 296 2HB LEU 45 HB1 LEU 45 -3.342 -10.013 -10.013 297 HG LEU 45 HG LEU 45 -2.482 -9.974 -9.974 298 1HD1 LEU 45 HD12 LEU 45 -3.079 -12.305 -12.305 299 2HD1 LEU 45 HD11 LEU 45 -2.034 -12.241 -12.241 300 3HD1 LEU 45 HD13 LEU 45 -1.292 -12.133 -12.133 301 1HD2 LEU 45 HD21 LEU 45 -0.826 -9.935 -9.935 302 2HD2 LEU 45 HD23 LEU 45 -1.060 -8.562 -8.562 303 3HD2 LEU 45 HD22 LEU 45 -0.152 -10.017 -10.017 304 H ALA 46 HN ALA 46 -2.844 -6.591 -6.591 305 HA ALA 46 HA ALA 46 -2.734 -5.011 -5.011 306 1HB ALA 46 HB1 ALA 46 -4.073 -4.030 -4.030 307 2HB ALA 46 HB3 ALA 46 -2.580 -4.072 -4.072 308 3HB ALA 46 HB2 ALA 46 -2.665 -3.014 -3.014 309 H CYS 47 HN CYS 47 -0.659 -3.159 -3.159 310 HA CYS 47 HA CYS 47 1.540 -5.101 -5.101 311 1HB CYS 47 HB2 CYS 47 1.434 -4.568 -4.568 312 2HB CYS 47 HB1 CYS 47 1.283 -2.831 -2.831 313 H TRP 48 HN TRP 48 3.483 -3.848 -3.848 314 HA TRP 48 HA TRP 48 2.474 -1.625 -1.625 315 1HB TRP 48 HB2 TRP 48 2.861 -3.671 -3.671 316 2HB TRP 48 HB1 TRP 48 4.484 -3.854 -3.854 317 HD1 TRP 48 HD1 TRP 48 6.427 -2.077 -2.077 318 HE1 TRP 48 HE1 TRP 48 6.592 -0.460 -0.460 319 HE3 TRP 48 HE3 TRP 48 1.579 -2.369 -2.369 320 HZ2 TRP 48 HZ2 TRP 48 4.821 0.527 0.527 321 HZ3 TRP 48 HZ3 TRP 48 0.854 -1.045 -1.045 322 HH2 TRP 48 HH2 TRP 48 2.452 0.384 0.384 323 H CYS 49 HN CYS 49 4.151 0.117 0.117 324 HA CYS 49 HA CYS 49 6.623 -0.341 -0.341 325 1HB CYS 49 HB2 CYS 49 4.607 1.772 1.772 326 2HB CYS 49 HB1 CYS 49 6.376 2.055 2.055 327 H ASN 50 HN ASN 50 8.167 1.099 1.099 328 HA ASN 50 HA ASN 50 7.186 2.770 2.770 329 1HB ASN 50 HB2 ASN 50 9.736 1.123 1.123 330 2HB ASN 50 HB1 ASN 50 9.931 2.740 2.740 331 1HD2 ASN 50 HD22 ASN 50 8.992 1.657 1.657 332 2HD2 ASN 50 HD21 ASN 50 9.830 2.802 2.802 333 H ALA 51 HN ALA 51 7.692 4.910 4.910 334 HA ALA 51 HA ALA 51 8.501 6.774 6.774 335 1HB ALA 51 HB3 ALA 51 10.745 5.912 5.912 336 2HB ALA 51 HB2 ALA 51 10.895 5.304 5.304 337 3HB ALA 51 HB1 ALA 51 10.808 7.077 7.077 338 H LEU 52 HN LEU 52 6.477 6.289 6.289 339 HA LEU 52 HA LEU 52 7.275 6.603 6.603 340 1HB LEU 52 HB2 LEU 52 4.536 6.225 6.225 341 2HB LEU 52 HB1 LEU 52 4.683 6.744 6.744 342 HG LEU 52 HG LEU 52 5.911 4.154 4.154 343 1HD1 LEU 52 HD12 LEU 52 3.147 4.725 4.725 344 2HD1 LEU 52 HD11 LEU 52 3.860 3.086 3.086 345 3HD1 LEU 52 HD13 LEU 52 3.489 4.061 4.061 346 1HD2 LEU 52 HD23 LEU 52 6.837 5.076 5.076 347 2HD2 LEU 52 HD22 LEU 52 6.051 3.468 3.468 348 3HD2 LEU 52 HD21 LEU 52 5.185 4.944 4.944 349 HA PRO 53 HA PRO 53 6.433 10.929 10.929 350 1HB PRO 53 HB2 PRO 53 6.166 11.902 11.902 351 2HB PRO 53 HB1 PRO 53 7.757 11.379 11.379 352 1HG PRO 53 HG1 PRO 53 5.871 9.810 9.810 353 2HG PRO 53 HG2 PRO 53 7.669 9.960 9.960 354 1HD PRO 53 HD1 PRO 53 6.308 7.809 7.809 355 2HD PRO 53 HD2 PRO 53 7.975 8.309 8.309 356 H ASP 54 HN ASP 54 4.662 12.589 12.589 357 HA ASP 54 HA ASP 54 2.338 11.343 11.343 358 1HB ASP 54 HB2 ASP 54 2.776 14.200 14.200 359 2HB ASP 54 HB1 ASP 54 1.342 13.650 13.650 360 H ASN 55 HN ASN 55 3.340 12.002 12.002 361 HA ASN 55 HA ASN 55 0.710 12.408 12.408 362 1HB ASN 55 HB2 ASN 55 1.783 12.179 12.179 363 2HB ASN 55 HB1 ASN 55 2.620 13.374 13.374 364 1HD2 ASN 55 HD22 ASN 55 4.694 10.081 10.081 365 2HD2 ASN 55 HD21 ASN 55 2.995 10.233 10.233 366 H VAL 56 HN VAL 56 2.206 9.647 9.647 367 HA VAL 56 HA VAL 56 0.926 7.870 7.870 368 HB VAL 56 HB VAL 56 2.491 6.985 6.985 369 1HG1 VAL 56 HG13 VAL 56 1.831 5.770 5.770 370 2HG1 VAL 56 HG12 VAL 56 2.816 4.979 4.979 371 3HG1 VAL 56 HG11 VAL 56 1.069 5.305 5.305 372 1HG2 VAL 56 HG21 VAL 56 3.601 7.842 7.842 373 2HG2 VAL 56 HG23 VAL 56 3.966 8.592 8.592 374 3HG2 VAL 56 HG22 VAL 56 4.512 6.934 6.934 375 H GLY 57 HN GLY 57 -1.288 7.747 7.747 376 1HA GLY 57 HA2 GLY 57 -2.211 8.183 8.183 377 2HA GLY 57 HA1 GLY 57 -3.190 7.824 7.824 378 H ILE 58 HN ILE 58 -3.436 6.473 6.473 379 HA ILE 58 HA ILE 58 -2.430 3.830 3.830 380 HB ILE 58 HB ILE 58 -1.606 3.510 3.510 381 1HG1 ILE 58 HG12 ILE 58 -1.838 6.542 6.542 382 2HG1 ILE 58 HG11 ILE 58 -2.997 5.340 5.340 383 1HG2 ILE 58 HG21 ILE 58 -0.161 4.281 4.281 384 2HG2 ILE 58 HG23 ILE 58 -0.236 5.945 5.945 385 3HG2 ILE 58 HG22 ILE 58 0.536 4.625 4.625 386 1HD1 ILE 58 HD13 ILE 58 -1.138 4.134 4.134 387 2HD1 ILE 58 HD12 ILE 58 0.033 5.368 5.368 388 3HD1 ILE 58 HD11 ILE 58 -1.279 5.849 5.849 389 H ILE 59 HN ILE 59 -3.342 2.673 2.673 390 HA ILE 59 HA ILE 59 -6.106 2.637 2.637 391 HB ILE 59 HB ILE 59 -5.378 1.594 1.594 392 1HG1 ILE 59 HG12 ILE 59 -3.320 0.906 0.906 393 2HG1 ILE 59 HG11 ILE 59 -4.423 -0.467 -0.467 394 1HG2 ILE 59 HG21 ILE 59 -7.628 1.391 1.391 395 2HG2 ILE 59 HG23 ILE 59 -6.905 0.485 0.485 396 3HG2 ILE 59 HG22 ILE 59 -6.880 -0.229 -0.229 397 1HD1 ILE 59 HD12 ILE 59 -5.017 -0.109 -0.109 398 2HD1 ILE 59 HD11 ILE 59 -3.367 0.629 0.629 399 3HD1 ILE 59 HD13 ILE 59 -3.585 -1.065 -1.065 400 H VAL 60 HN VAL 60 -7.602 4.062 4.062 401 HA VAL 60 HA VAL 60 -6.790 5.991 5.991 402 HB VAL 60 HB VAL 60 -7.251 6.122 6.122 403 1HG1 VAL 60 HG11 VAL 60 -8.388 8.243 8.243 404 2HG1 VAL 60 HG13 VAL 60 -7.970 8.525 8.525 405 3HG1 VAL 60 HG12 VAL 60 -9.222 7.304 7.304 406 1HG2 VAL 60 HG22 VAL 60 -5.022 6.464 6.464 407 2HG2 VAL 60 HG21 VAL 60 -5.575 7.951 7.951 408 3HG2 VAL 60 HG23 VAL 60 -5.675 7.863 7.863 409 H GLU 61 HN GLU 61 -8.068 3.693 3.693 410 HA GLU 61 HA GLU 61 -10.827 3.743 3.743 411 1HB GLU 61 HB2 GLU 61 -9.791 1.674 1.674 412 2HB GLU 61 HB1 GLU 61 -9.238 1.707 1.707 413 1HG GLU 61 HG2 GLU 61 -11.653 1.503 1.503 414 2HG GLU 61 HG1 GLU 61 -12.162 1.531 1.531 415 H GLY 62 HN GLY 62 -11.740 5.513 5.513 416 1HA GLY 62 HA2 GLY 62 -13.088 4.594 4.594 417 2HA GLY 62 HA1 GLY 62 -12.522 6.333 6.333 418 H GLU 63 HN GLU 63 -13.192 4.248 4.248 419 HA GLU 63 HA GLU 63 -15.614 4.935 4.935 420 1HB GLU 63 HB2 GLU 63 -14.549 7.334 7.334 421 2HB GLU 63 HB1 GLU 63 -13.293 6.609 6.609 422 1HG GLU 63 HG2 GLU 63 -15.013 7.785 7.785 423 2HG GLU 63 HG1 GLU 63 -15.082 6.029 6.029 424 H LYS 64 HN LYS 64 -14.813 4.281 4.281 425 HA LYS 64 HA LYS 64 -12.647 2.353 2.353 426 1HB LYS 64 HB2 LYS 64 -15.113 1.301 1.301 427 2HB LYS 64 HB1 LYS 64 -15.051 1.556 1.556 428 1HG LYS 64 HG2 LYS 64 -12.771 0.201 0.201 429 2HG LYS 64 HG1 LYS 64 -13.176 -0.109 -0.109 430 1HD LYS 64 HD2 LYS 64 -15.354 -1.166 -1.166 431 2HD LYS 64 HD1 LYS 64 -14.859 -0.941 -0.941 432 1HE LYS 64 HE2 LYS 64 -12.819 -2.397 -2.397 433 2HE LYS 64 HE1 LYS 64 -13.369 -2.643 -2.643 434 1HZ LYS 64 HZ2 LYS 64 -14.878 -3.399 -3.399 435 2HZ LYS 64 HZ1 LYS 64 -14.003 -4.443 -4.443 436 3HZ LYS 64 HZ3 LYS 64 -15.377 -3.647 -3.647 437 H CYS 65 HN CYS 65 -13.201 1.552 1.552 438 HA CYS 65 HA CYS 65 -11.472 3.600 3.600 439 1HB CYS 65 HB2 CYS 65 -11.087 1.098 1.098 440 2HB CYS 65 HB1 CYS 65 -12.468 1.059 1.059 441 H HIS 66 HN HIS 66 -11.801 4.714 4.714 442 HA HIS 66 HA HIS 66 -14.573 4.770 4.770 443 1HB HIS 66 HB2 HIS 66 -14.380 7.254 7.254 444 2HB HIS 66 HB1 HIS 66 -14.467 6.866 6.866 445 HD1 HIS 66 HD1 HIS 66 -12.302 7.212 7.212 446 HD2 HIS 66 HD2 HIS 66 -11.928 8.482 8.482 447 HE1 HIS 66 HE1 HIS 66 -10.205 8.633 8.633 448 HE2 HIS 66 HE2 HIS 66 -10.026 9.383 9.383 449 H SER 67 HN SER 67 -14.313 5.851 5.851 450 HA SER 67 HA SER 67 -11.804 5.879 5.879 451 1HB SER 67 HB2 SER 67 -13.573 3.335 3.335 452 2HB SER 67 HB1 SER 67 -12.342 3.844 3.844 453 HG SER 67 HG SER 67 -11.615 3.557 3.557 454 1HN NH2 68 H1 NH2 68 -12.673 6.074 6.074 455 2HN NH2 68 H2 NH2 68 -14.251 6.778 6.778 Start of MODEL 16 1 1H VAL 1 HT1 VAL 1 5.410 11.683 11.683 2 2H VAL 1 HT3 VAL 1 6.713 10.953 10.953 3 3H VAL 1 HT2 VAL 1 6.992 11.886 11.886 4 HA VAL 1 HA VAL 1 5.749 10.340 10.340 5 HB VAL 1 HB VAL 1 7.341 8.429 8.429 6 1HG1 VAL 1 HG13 VAL 1 8.006 10.639 10.639 7 2HG1 VAL 1 HG12 VAL 1 8.750 11.128 11.128 8 3HG1 VAL 1 HG11 VAL 1 9.411 9.725 9.725 9 1HG2 VAL 1 HG23 VAL 1 8.359 9.622 9.622 10 2HG2 VAL 1 HG22 VAL 1 7.525 8.035 8.035 11 3HG2 VAL 1 HG21 VAL 1 9.142 8.302 8.302 12 H ARG 2 HN ARG 2 4.868 8.046 8.046 13 HA ARG 2 HA ARG 2 3.370 7.391 7.391 14 1HB ARG 2 HB2 ARG 2 3.136 6.117 6.117 15 2HB ARG 2 HB1 ARG 2 2.148 5.725 5.725 16 1HG ARG 2 HG2 ARG 2 0.724 6.975 6.975 17 2HG ARG 2 HG1 ARG 2 1.322 8.207 8.207 18 1HD ARG 2 HD2 ARG 2 2.661 9.282 9.282 19 2HD ARG 2 HD1 ARG 2 2.481 7.829 7.829 20 HE ARG 2 HE ARG 2 0.302 8.444 8.444 21 1HH1 ARG 2 HH11 ARG 2 1.429 10.624 10.624 22 2HH1 ARG 2 HH12 ARG 2 0.126 11.741 11.741 23 1HH2 ARG 2 HH21 ARG 2 -1.357 9.993 9.993 24 2HH2 ARG 2 HH22 ARG 2 -1.489 11.383 11.383 25 H ASP 3 HN ASP 3 3.629 5.254 5.254 26 HA ASP 3 HA ASP 3 5.180 3.368 3.368 27 1HB ASP 3 HB2 ASP 3 5.012 3.323 3.323 28 2HB ASP 3 HB1 ASP 3 5.846 2.145 2.145 29 H GLY 4 HN GLY 4 3.402 1.939 1.939 30 1HA GLY 4 HA2 GLY 4 1.158 1.812 1.812 31 2HA GLY 4 HA1 GLY 4 0.923 2.914 2.914 32 H TYR 5 HN TYR 5 -0.742 0.947 0.947 33 HA TYR 5 HA TYR 5 0.528 -1.174 -1.174 34 1HB TYR 5 HB2 TYR 5 -2.422 -0.465 -0.465 35 2HB TYR 5 HB1 TYR 5 -1.863 -1.815 -1.815 36 HD1 TYR 5 HD1 TYR 5 -0.726 -3.745 -3.745 37 HD2 TYR 5 HD2 TYR 5 -2.304 -0.689 -0.689 38 HE1 TYR 5 HE1 TYR 5 -0.797 -5.344 -5.344 39 HE2 TYR 5 HE2 TYR 5 -2.353 -2.295 -2.295 40 HH TYR 5 HH TYR 5 -2.200 -5.659 -5.659 41 H ILE 6 HN ILE 6 0.491 -1.040 -1.040 42 HA ILE 6 HA ILE 6 -0.226 1.598 1.598 43 HB ILE 6 HB ILE 6 2.102 0.925 0.925 44 1HG1 ILE 6 HG12 ILE 6 0.382 1.036 1.036 45 2HG1 ILE 6 HG11 ILE 6 0.876 2.452 2.452 46 1HG2 ILE 6 HG23 ILE 6 1.787 -1.518 -1.518 47 2HG2 ILE 6 HG22 ILE 6 0.829 -1.385 -1.385 48 3HG2 ILE 6 HG21 ILE 6 2.569 -0.960 -0.960 49 1HD1 ILE 6 HD12 ILE 6 3.307 1.877 1.877 50 2HD1 ILE 6 HD11 ILE 6 2.714 0.549 0.549 51 3HD1 ILE 6 HD13 ILE 6 2.314 2.259 2.259 52 H ALA 7 HN ALA 7 -1.455 1.619 1.619 53 HA ALA 7 HA ALA 7 -3.017 -0.517 -0.517 54 1HB ALA 7 HB2 ALA 7 -4.088 1.721 1.721 55 2HB ALA 7 HB1 ALA 7 -5.139 1.141 1.141 56 3HB ALA 7 HB3 ALA 7 -4.613 0.004 0.004 57 H GLN 8 HN GLN 8 -4.681 1.030 1.030 58 HA GLN 8 HA GLN 8 -2.829 2.678 2.678 59 1HB GLN 8 HB2 GLN 8 -5.635 1.524 1.524 60 2HB GLN 8 HB1 GLN 8 -4.618 2.397 2.397 61 1HG GLN 8 HG2 GLN 8 -2.917 0.604 0.604 62 2HG GLN 8 HG1 GLN 8 -3.783 -0.259 -0.259 63 1HE2 GLN 8 HE22 GLN 8 -6.164 -1.810 -1.810 64 2HE2 GLN 8 HE21 GLN 8 -5.612 -1.569 -1.569 65 HA PRO 9 HA PRO 9 -4.322 6.016 6.016 66 1HB PRO 9 HB2 PRO 9 -4.584 8.119 8.119 67 2HB PRO 9 HB1 PRO 9 -3.038 7.411 7.411 68 1HG PRO 9 HG1 PRO 9 -4.612 6.642 6.642 69 2HG PRO 9 HG2 PRO 9 -2.838 6.969 6.969 70 1HD PRO 9 HD1 PRO 9 -3.795 4.406 4.406 71 2HD PRO 9 HD2 PRO 9 -2.499 4.872 4.872 72 H GLU 10 HN GLU 10 -6.995 4.843 4.843 73 HA GLU 10 HA GLU 10 -8.684 6.987 6.987 74 1HB GLU 10 HB2 GLU 10 -9.749 4.531 4.531 75 2HB GLU 10 HB1 GLU 10 -10.425 6.160 6.160 76 1HG GLU 10 HG2 GLU 10 -9.757 6.152 6.152 77 2HG GLU 10 HG1 GLU 10 -8.403 7.021 7.021 78 H ASN 11 HN ASN 11 -7.111 4.612 4.612 79 HA ASN 11 HA ASN 11 -7.303 3.923 3.923 80 1HB ASN 11 HB2 ASN 11 -8.995 5.846 5.846 81 2HB ASN 11 HB1 ASN 11 -10.293 4.642 4.642 82 1HD2 ASN 11 HD21 ASN 11 -10.023 4.956 4.956 83 2HD2 ASN 11 HD22 ASN 11 -11.055 5.123 5.123 84 H CYS 12 HN CYS 12 -7.201 2.211 2.211 85 HA CYS 12 HA CYS 12 -9.161 0.067 0.067 86 1HB CYS 12 HB2 CYS 12 -8.513 1.391 1.391 87 2HB CYS 12 HB1 CYS 12 -8.411 -0.384 -0.384 88 H VAL 13 HN VAL 13 -7.913 -1.868 -1.868 89 HA VAL 13 HA VAL 13 -5.237 -1.440 -1.440 90 HB VAL 13 HB VAL 13 -5.065 -4.024 -4.024 91 1HG1 VAL 13 HG13 VAL 13 -6.620 -2.023 -2.023 92 2HG1 VAL 13 HG12 VAL 13 -6.104 -3.670 -3.670 93 3HG1 VAL 13 HG11 VAL 13 -4.875 -2.470 -2.470 94 1HG2 VAL 13 HG21 VAL 13 -7.208 -4.531 -4.531 95 2HG2 VAL 13 HG23 VAL 13 -7.150 -5.126 -5.126 96 3HG2 VAL 13 HG22 VAL 13 -8.130 -3.671 -3.671 97 H TYR 14 HN TYR 14 -3.443 -2.853 -2.853 98 HA TYR 14 HA TYR 14 -3.328 -3.349 -3.349 99 1HB TYR 14 HB2 TYR 14 -1.529 -1.615 -1.615 100 2HB TYR 14 HB1 TYR 14 -0.646 -3.108 -3.108 101 HD1 TYR 14 HD1 TYR 14 -1.950 -3.472 -3.472 102 HD2 TYR 14 HD2 TYR 14 -0.007 -0.238 -0.238 103 HE1 TYR 14 HE1 TYR 14 -1.122 -2.604 -2.604 104 HE2 TYR 14 HE2 TYR 14 0.862 0.605 0.605 105 HH TYR 14 HH TYR 14 0.771 0.400 0.400 106 H HIS 15 HN HIS 15 -2.435 -5.701 -5.701 107 HA HIS 15 HA HIS 15 -2.702 -6.737 -6.737 108 1HB HIS 15 HB2 HIS 15 -2.727 -8.123 -8.123 109 2HB HIS 15 HB1 HIS 15 -2.719 -8.996 -8.996 110 HD1 HIS 15 HD1 HIS 15 -5.105 -9.500 -9.500 111 HD2 HIS 15 HD2 HIS 15 -5.023 -6.413 -6.413 112 HE1 HIS 15 HE1 HIS 15 -7.505 -8.939 -8.939 113 HE2 HIS 15 HE2 HIS 15 -7.390 -7.101 -7.101 114 H CYS 16 HN CYS 16 -0.825 -9.085 -9.085 115 HA CYS 16 HA CYS 16 1.648 -7.771 -7.771 116 1HB CYS 16 HB2 CYS 16 0.892 -7.392 -7.392 117 2HB CYS 16 HB1 CYS 16 0.829 -9.163 -9.163 118 H PHE 17 HN PHE 17 3.161 -9.985 -9.985 119 HA PHE 17 HA PHE 17 1.661 -12.242 -12.242 120 1HB PHE 17 HB2 PHE 17 4.496 -11.215 -11.215 121 2HB PHE 17 HB1 PHE 17 3.691 -12.706 -12.706 122 HD1 PHE 17 HD1 PHE 17 1.837 -12.532 -12.532 123 HD2 PHE 17 HD2 PHE 17 3.803 -8.980 -8.980 124 HE1 PHE 17 HE1 PHE 17 0.849 -11.233 -11.233 125 HE2 PHE 17 HE2 PHE 17 2.824 -7.692 -7.692 126 HZ PHE 17 HZ PHE 17 1.338 -8.810 -8.810 127 HA PRO 18 HA PRO 18 3.392 -12.718 -12.718 128 1HB PRO 18 HB2 PRO 18 3.523 -15.674 -15.674 129 2HB PRO 18 HB1 PRO 18 3.096 -15.036 -15.036 130 1HG PRO 18 HG1 PRO 18 1.168 -15.699 -15.699 131 2HG PRO 18 HG2 PRO 18 0.948 -14.267 -14.267 132 1HD PRO 18 HD1 PRO 18 1.476 -14.270 -14.270 133 2HD PRO 18 HD2 PRO 18 0.949 -12.920 -12.920 134 H GLY 19 HN GLY 19 5.458 -11.571 -11.571 135 1HA GLY 19 HA2 GLY 19 7.642 -12.791 -12.791 136 2HA GLY 19 HA1 GLY 19 7.694 -12.837 -12.837 137 H SER 20 HN SER 20 9.399 -10.924 -10.924 138 HA SER 20 HA SER 20 7.997 -8.418 -8.418 139 1HB SER 20 HB2 SER 20 10.387 -7.525 -7.525 140 2HB SER 20 HB1 SER 20 10.188 -8.473 -8.473 141 HG SER 20 HG SER 20 12.008 -9.056 -9.056 142 H SER 21 HN SER 21 9.480 -10.530 -10.530 143 HA SER 21 HA SER 21 10.498 -8.973 -8.973 144 1HB SER 21 HB2 SER 21 8.840 -11.269 -11.269 145 2HB SER 21 HB1 SER 21 10.534 -10.784 -10.784 146 HG SER 21 HG SER 21 10.433 -12.591 -12.591 147 H GLY 22 HN GLY 22 7.086 -9.821 -9.821 148 1HA GLY 22 HA2 GLY 22 7.230 -8.147 -8.147 149 2HA GLY 22 HA1 GLY 22 5.777 -8.932 -8.932 150 H CYS 23 HN CYS 23 5.945 -7.652 -7.652 151 HA CYS 23 HA CYS 23 4.777 -5.163 -5.163 152 1HB CYS 23 HB2 CYS 23 3.599 -6.553 -6.553 153 2HB CYS 23 HB1 CYS 23 4.884 -6.031 -6.031 154 H ASP 24 HN ASP 24 7.711 -6.321 -6.321 155 HA ASP 24 HA ASP 24 8.561 -3.837 -3.837 156 1HB ASP 24 HB2 ASP 24 9.655 -6.014 -6.014 157 2HB ASP 24 HB1 ASP 24 10.312 -6.126 -6.126 158 H THR 25 HN THR 25 9.032 -5.415 -5.415 159 HA THR 25 HA THR 25 10.548 -3.229 -3.229 160 HB THR 25 HB THR 25 10.010 -4.250 -4.250 161 HG1 THR 25 HG1 THR 25 9.247 -6.471 -6.471 162 1HG2 THR 25 HG21 THR 25 11.491 -5.798 -5.798 163 2HG2 THR 25 HG23 THR 25 11.707 -6.086 -6.086 164 3HG2 THR 25 HG22 THR 25 12.167 -4.501 -4.501 165 H LEU 26 HN LEU 26 6.989 -3.940 -3.940 166 HA LEU 26 HA LEU 26 6.377 -1.633 -1.633 167 1HB LEU 26 HB2 LEU 26 4.774 -3.102 -3.102 168 2HB LEU 26 HB1 LEU 26 4.090 -1.758 -1.758 169 HG LEU 26 HG LEU 26 5.210 -4.251 -4.251 170 1HD1 LEU 26 HD13 LEU 26 3.404 -4.912 -4.912 171 2HD1 LEU 26 HD12 LEU 26 2.260 -3.817 -3.817 172 3HD1 LEU 26 HD11 LEU 26 2.985 -5.231 -5.231 173 1HD2 LEU 26 HD23 LEU 26 4.869 -2.192 -2.192 174 2HD2 LEU 26 HD22 LEU 26 3.718 -3.498 -3.498 175 3HD2 LEU 26 HD21 LEU 26 3.156 -2.105 -2.105 176 H CYS 27 HN CYS 27 6.567 -2.124 -2.124 177 HA CYS 27 HA CYS 27 5.743 0.489 0.489 178 1HB CYS 27 HB2 CYS 27 5.916 -1.509 -1.509 179 2HB CYS 27 HB1 CYS 27 7.587 -0.933 -0.933 180 H LYS 28 HN LYS 28 9.002 -0.836 -0.836 181 HA LYS 28 HA LYS 28 10.391 1.480 1.480 182 1HB LYS 28 HB2 LYS 28 11.375 -0.777 -0.777 183 2HB LYS 28 HB1 LYS 28 11.113 -0.625 -0.625 184 1HG LYS 28 HG2 LYS 28 12.768 1.182 1.182 185 2HG LYS 28 HG1 LYS 28 12.771 1.388 1.388 186 1HD LYS 28 HD2 LYS 28 14.815 0.246 0.246 187 2HD LYS 28 HD1 LYS 28 13.808 -0.801 -0.801 188 1HE LYS 28 HE2 LYS 28 12.993 -2.090 -2.090 189 2HE LYS 28 HE1 LYS 28 13.985 -1.028 -1.028 190 1HZ LYS 28 HZ1 LYS 28 15.011 -2.773 -2.773 191 2HZ LYS 28 HZ3 LYS 28 15.062 -3.101 -3.101 192 3HZ LYS 28 HZ2 LYS 28 15.946 -1.798 -1.798 193 H GLU 29 HN GLU 29 8.643 0.598 0.598 194 HA GLU 29 HA GLU 29 9.688 2.911 2.911 195 1HB GLU 29 HB2 GLU 29 8.497 2.430 2.430 196 2HB GLU 29 HB1 GLU 29 8.958 0.831 0.831 197 1HG GLU 29 HG2 GLU 29 6.573 0.574 0.574 198 2HG GLU 29 HG1 GLU 29 6.173 2.189 2.189 199 H LYS 30 HN LYS 30 6.753 2.194 2.194 200 HA LYS 30 HA LYS 30 5.483 4.668 4.668 201 1HB LYS 30 HB2 LYS 30 5.127 2.829 2.829 202 2HB LYS 30 HB1 LYS 30 4.057 4.208 4.208 203 1HG LYS 30 HG2 LYS 30 4.497 1.725 1.725 204 2HG LYS 30 HG1 LYS 30 3.124 1.934 1.934 205 1HD LYS 30 HD2 LYS 30 3.619 3.942 3.942 206 2HD LYS 30 HD1 LYS 30 2.859 2.355 2.355 207 1HE LYS 30 HE2 LYS 30 1.090 4.013 4.013 208 2HE LYS 30 HE1 LYS 30 1.042 2.852 2.852 209 1HZ LYS 30 HZ3 LYS 30 2.238 4.513 4.513 210 2HZ LYS 30 HZ2 LYS 30 2.155 5.605 5.605 211 3HZ LYS 30 HZ1 LYS 30 0.729 5.062 5.062 212 H GLY 31 HN GLY 31 7.603 3.550 3.550 213 1HA GLY 31 HA2 GLY 31 9.414 5.066 5.066 214 2HA GLY 31 HA1 GLY 31 8.233 6.402 6.402 215 H GLY 32 HN GLY 32 8.248 3.014 3.014 216 1HA GLY 32 HA2 GLY 32 8.706 4.175 4.175 217 2HA GLY 32 HA1 GLY 32 7.835 2.636 2.636 218 H THR 33 HN THR 33 10.460 3.148 3.148 219 HA THR 33 HA THR 33 12.438 2.086 2.086 220 HB THR 33 HB THR 33 13.928 2.432 2.432 221 HG1 THR 33 HG1 THR 33 12.263 2.601 2.601 222 1HG2 THR 33 HG21 THR 33 12.459 4.800 4.800 223 2HG2 THR 33 HG23 THR 33 14.011 4.906 4.906 224 3HG2 THR 33 HG22 THR 33 13.927 3.953 3.953 225 H SER 34 HN SER 34 9.975 0.619 0.619 226 HA SER 34 HA SER 34 11.355 -1.795 -1.795 227 1HB SER 34 HB2 SER 34 10.297 -1.125 -1.125 228 2HB SER 34 HB1 SER 34 10.877 -2.744 -2.744 229 HG SER 34 HG SER 34 12.721 -0.863 -0.863 230 H GLY 35 HN GLY 35 9.525 -3.538 -3.538 231 1HA GLY 35 HA2 GLY 35 6.904 -2.506 -2.506 232 2HA GLY 35 HA1 GLY 35 7.506 -2.991 -2.991 233 H HIS 36 HN HIS 36 5.668 -4.496 -4.496 234 HA HIS 36 HA HIS 36 7.047 -7.000 -7.000 235 1HB HIS 36 HB2 HIS 36 8.116 -5.866 -5.866 236 2HB HIS 36 HB1 HIS 36 6.490 -5.388 -5.388 237 HD1 HIS 36 HD1 HIS 36 5.953 -6.794 -6.794 238 HD2 HIS 36 HD2 HIS 36 8.020 -9.037 -9.037 239 HE1 HIS 36 HE1 HIS 36 6.141 -9.159 -9.159 240 HE2 HIS 36 HE2 HIS 36 7.411 -10.477 -10.477 241 H CYS 37 HN CYS 37 5.186 -8.400 -8.400 242 HA CYS 37 HA CYS 37 2.655 -7.301 -7.301 243 1HB CYS 37 HB2 CYS 37 3.173 -10.116 -10.116 244 2HB CYS 37 HB1 CYS 37 1.667 -9.515 -9.515 245 H GLY 38 HN GLY 38 0.774 -8.349 -8.349 246 1HA GLY 38 HA2 GLY 38 1.163 -8.409 -8.409 247 2HA GLY 38 HA1 GLY 38 0.782 -6.679 -6.679 248 H PHE 39 HN PHE 39 -1.604 -7.376 -7.376 249 HA PHE 39 HA PHE 39 -3.107 -8.108 -8.108 250 1HB PHE 39 HB2 PHE 39 -2.768 -10.268 -10.268 251 2HB PHE 39 HB1 PHE 39 -3.715 -9.363 -9.363 252 HD1 PHE 39 HD1 PHE 39 -3.740 -11.140 -11.140 253 HD2 PHE 39 HD2 PHE 39 -6.152 -8.965 -8.965 254 HE1 PHE 39 HE1 PHE 39 -5.783 -12.123 -12.123 255 HE2 PHE 39 HE2 PHE 39 -8.193 -9.952 -9.952 256 HZ PHE 39 HZ PHE 39 -8.012 -11.545 -11.545 257 H LYS 40 HN LYS 40 -4.957 -6.612 -6.612 258 HA LYS 40 HA LYS 40 -4.781 -4.895 -4.895 259 1HB LYS 40 HB2 LYS 40 -3.942 -3.522 -3.522 260 2HB LYS 40 HB1 LYS 40 -5.306 -4.075 -4.075 261 1HG LYS 40 HG2 LYS 40 -5.604 -1.754 -1.754 262 2HG LYS 40 HG1 LYS 40 -6.939 -2.849 -2.849 263 1HD LYS 40 HD2 LYS 40 -5.995 -2.978 -2.978 264 2HD LYS 40 HD1 LYS 40 -4.613 -1.952 -1.952 265 1HE LYS 40 HE2 LYS 40 -6.283 -0.612 -0.612 266 2HE LYS 40 HE1 LYS 40 -6.216 -0.053 -0.053 267 1HZ LYS 40 HZ1 LYS 40 -8.221 -1.960 -1.960 268 2HZ LYS 40 HZ3 LYS 40 -8.458 -0.291 -0.291 269 3HZ LYS 40 HZ2 LYS 40 -8.184 -1.298 -1.298 270 H VAL 41 HN VAL 41 -6.461 -5.852 -5.852 271 HA VAL 41 HA VAL 41 -8.547 -7.115 -7.115 272 HB VAL 41 HB VAL 41 -8.912 -6.196 -6.196 273 1HG1 VAL 41 HG13 VAL 41 -9.416 -8.822 -8.822 274 2HG1 VAL 41 HG12 VAL 41 -9.830 -8.548 -8.548 275 3HG1 VAL 41 HG11 VAL 41 -10.663 -7.594 -7.594 276 1HG2 VAL 41 HG23 VAL 41 -6.840 -8.296 -8.296 277 2HG2 VAL 41 HG22 VAL 41 -6.523 -6.797 -6.797 278 3HG2 VAL 41 HG21 VAL 41 -7.473 -8.133 -8.133 279 H GLY 42 HN GLY 42 -10.608 -6.374 -6.374 280 1HA GLY 42 HA2 GLY 42 -12.305 -4.730 -4.730 281 2HA GLY 42 HA1 GLY 42 -11.012 -3.463 -3.463 282 H HIS 43 HN HIS 43 -9.175 -4.801 -4.801 283 HA HIS 43 HA HIS 43 -10.697 -4.418 -4.418 284 1HB HIS 43 HB2 HIS 43 -7.723 -4.054 -4.054 285 2HB HIS 43 HB1 HIS 43 -8.361 -4.205 -4.205 286 HD1 HIS 43 HD1 HIS 43 -9.387 -2.140 -2.140 287 HD2 HIS 43 HD2 HIS 43 -8.560 -1.598 -1.598 288 HE1 HIS 43 HE1 HIS 43 -9.560 0.343 0.343 289 HE2 HIS 43 HE2 HIS 43 -9.111 0.619 0.619 290 H GLY 44 HN GLY 44 -7.764 -6.233 -6.233 291 1HA GLY 44 HA2 GLY 44 -8.448 -8.707 -8.707 292 2HA GLY 44 HA1 GLY 44 -8.419 -8.292 -8.292 293 H LEU 45 HN LEU 45 -6.553 -9.352 -9.352 294 HA LEU 45 HA LEU 45 -4.060 -9.012 -9.012 295 1HB LEU 45 HB2 LEU 45 -4.554 -10.938 -10.938 296 2HB LEU 45 HB1 LEU 45 -4.932 -9.797 -9.797 297 HG LEU 45 HG LEU 45 -2.548 -9.103 -9.103 298 1HD1 LEU 45 HD12 LEU 45 -1.990 -11.344 -11.344 299 2HD1 LEU 45 HD11 LEU 45 -0.762 -10.456 -10.456 300 3HD1 LEU 45 HD13 LEU 45 -1.735 -9.578 -9.578 301 1HD2 LEU 45 HD22 LEU 45 -3.503 -10.918 -10.918 302 2HD2 LEU 45 HD21 LEU 45 -1.756 -11.185 -11.185 303 3HD2 LEU 45 HD23 LEU 45 -3.001 -12.149 -12.149 304 H ALA 46 HN ALA 46 -2.377 -7.303 -7.303 305 HA ALA 46 HA ALA 46 -3.174 -5.248 -5.248 306 1HB ALA 46 HB2 ALA 46 -3.093 -4.766 -4.766 307 2HB ALA 46 HB1 ALA 46 -3.218 -3.477 -3.477 308 3HB ALA 46 HB3 ALA 46 -4.573 -4.637 -4.637 309 H CYS 47 HN CYS 47 -1.050 -3.548 -3.548 310 HA CYS 47 HA CYS 47 1.090 -5.568 -5.568 311 1HB CYS 47 HB2 CYS 47 1.046 -5.184 -5.184 312 2HB CYS 47 HB1 CYS 47 0.810 -3.440 -3.440 313 H TRP 48 HN TRP 48 3.078 -4.406 -4.406 314 HA TRP 48 HA TRP 48 2.147 -2.150 -2.150 315 1HB TRP 48 HB2 TRP 48 2.299 -4.170 -4.170 316 2HB TRP 48 HB1 TRP 48 3.880 -4.593 -4.593 317 HD1 TRP 48 HD1 TRP 48 6.037 -3.147 -3.147 318 HE1 TRP 48 HE1 TRP 48 6.455 -1.331 -1.331 319 HE3 TRP 48 HE3 TRP 48 1.236 -2.621 -2.621 320 HZ2 TRP 48 HZ2 TRP 48 4.894 0.024 0.024 321 HZ3 TRP 48 HZ3 TRP 48 0.747 -1.073 -1.073 322 HH2 TRP 48 HH2 TRP 48 2.554 0.239 0.239 323 H CYS 49 HN CYS 49 3.825 -0.443 -0.443 324 HA CYS 49 HA CYS 49 6.332 -1.063 -1.063 325 1HB CYS 49 HB2 CYS 49 4.666 1.370 1.370 326 2HB CYS 49 HB1 CYS 49 6.387 1.092 1.092 327 H ASN 50 HN ASN 50 7.928 0.604 0.604 328 HA ASN 50 HA ASN 50 7.093 2.211 2.211 329 1HB ASN 50 HB2 ASN 50 9.688 0.622 0.622 330 2HB ASN 50 HB1 ASN 50 9.708 2.115 2.115 331 1HD2 ASN 50 HD22 ASN 50 8.567 0.547 0.547 332 2HD2 ASN 50 HD21 ASN 50 9.294 1.922 1.922 333 H ALA 51 HN ALA 51 7.600 4.322 4.322 334 HA ALA 51 HA ALA 51 8.263 6.221 6.221 335 1HB ALA 51 HB2 ALA 51 10.596 5.432 5.432 336 2HB ALA 51 HB1 ALA 51 10.628 4.924 4.924 337 3HB ALA 51 HB3 ALA 51 10.467 6.668 6.668 338 H LEU 52 HN LEU 52 6.185 5.828 5.828 339 HA LEU 52 HA LEU 52 6.743 6.214 6.214 340 1HB LEU 52 HB2 LEU 52 4.139 5.723 5.723 341 2HB LEU 52 HB1 LEU 52 4.129 6.395 6.395 342 HG LEU 52 HG LEU 52 5.555 3.766 3.766 343 1HD1 LEU 52 HD12 LEU 52 2.652 4.160 4.160 344 2HD1 LEU 52 HD11 LEU 52 3.543 2.593 2.593 345 3HD1 LEU 52 HD13 LEU 52 3.175 3.460 3.460 346 1HD2 LEU 52 HD23 LEU 52 6.135 4.978 4.978 347 2HD2 LEU 52 HD22 LEU 52 5.435 3.342 3.342 348 3HD2 LEU 52 HD21 LEU 52 4.425 4.806 4.806 349 HA PRO 53 HA PRO 53 6.420 10.426 10.426 350 1HB PRO 53 HB2 PRO 53 6.436 11.826 11.826 351 2HB PRO 53 HB1 PRO 53 7.890 11.047 11.047 352 1HG PRO 53 HG1 PRO 53 6.051 9.931 9.931 353 2HG PRO 53 HG2 PRO 53 7.859 9.938 9.938 354 1HD PRO 53 HD1 PRO 53 6.309 7.736 7.736 355 2HD PRO 53 HD2 PRO 53 7.890 8.101 8.101 356 H ASP 54 HN ASP 54 4.985 12.447 12.447 357 HA ASP 54 HA ASP 54 2.412 11.535 11.535 358 1HB ASP 54 HB2 ASP 54 3.428 14.371 14.371 359 2HB ASP 54 HB1 ASP 54 1.863 13.964 13.964 360 H ASN 55 HN ASN 55 3.770 12.008 12.008 361 HA ASN 55 HA ASN 55 1.328 13.123 13.123 362 1HB ASN 55 HB2 ASN 55 2.525 13.072 13.072 363 2HB ASN 55 HB1 ASN 55 3.416 14.004 14.004 364 1HD2 ASN 55 HD21 ASN 55 5.288 10.853 10.853 365 2HD2 ASN 55 HD22 ASN 55 3.782 11.491 11.491 366 H VAL 56 HN VAL 56 2.176 10.121 10.121 367 HA VAL 56 HA VAL 56 0.989 8.709 8.709 368 HB VAL 56 HB VAL 56 2.174 7.323 7.323 369 1HG1 VAL 56 HG12 VAL 56 1.841 6.564 6.564 370 2HG1 VAL 56 HG11 VAL 56 2.588 5.539 5.539 371 3HG1 VAL 56 HG13 VAL 56 0.847 5.953 5.953 372 1HG2 VAL 56 HG23 VAL 56 3.740 8.438 8.438 373 2HG2 VAL 56 HG22 VAL 56 3.945 8.925 8.925 374 3HG2 VAL 56 HG21 VAL 56 4.369 7.271 7.271 375 H GLY 57 HN GLY 57 -0.916 7.253 7.253 376 1HA GLY 57 HA2 GLY 57 -2.233 8.168 8.168 377 2HA GLY 57 HA1 GLY 57 -3.083 8.032 8.032 378 H ILE 58 HN ILE 58 -3.622 6.160 6.160 379 HA ILE 58 HA ILE 58 -2.563 3.678 3.678 380 HB ILE 58 HB ILE 58 -1.588 3.224 3.224 381 1HG1 ILE 58 HG12 ILE 58 -1.523 6.279 6.279 382 2HG1 ILE 58 HG11 ILE 58 -2.807 5.253 5.253 383 1HG2 ILE 58 HG23 ILE 58 -0.182 3.966 3.966 384 2HG2 ILE 58 HG22 ILE 58 -0.068 5.578 5.578 385 3HG2 ILE 58 HG21 ILE 58 0.602 4.123 4.123 386 1HD1 ILE 58 HD11 ILE 58 -1.110 3.875 3.875 387 2HD1 ILE 58 HD13 ILE 58 0.209 4.915 4.915 388 3HD1 ILE 58 HD12 ILE 58 -1.029 5.616 5.616 389 H ILE 59 HN ILE 59 -3.330 2.596 2.596 390 HA ILE 59 HA ILE 59 -6.154 2.950 2.950 391 HB ILE 59 HB ILE 59 -4.638 1.438 1.438 392 1HG1 ILE 59 HG12 ILE 59 -6.187 -0.384 -0.384 393 2HG1 ILE 59 HG11 ILE 59 -5.870 0.764 0.764 394 1HG2 ILE 59 HG23 ILE 59 -7.650 1.833 1.833 395 2HG2 ILE 59 HG22 ILE 59 -6.971 0.582 0.582 396 3HG2 ILE 59 HG21 ILE 59 -6.755 2.324 2.324 397 1HD1 ILE 59 HD11 ILE 59 -3.325 0.497 0.497 398 2HD1 ILE 59 HD13 ILE 59 -3.889 -0.858 -0.858 399 3HD1 ILE 59 HD12 ILE 59 -4.118 -0.944 -0.944 400 H VAL 60 HN VAL 60 -7.278 4.537 4.537 401 HA VAL 60 HA VAL 60 -6.027 6.262 6.262 402 HB VAL 60 HB VAL 60 -5.411 6.413 6.413 403 1HG1 VAL 60 HG12 VAL 60 -7.682 7.127 7.127 404 2HG1 VAL 60 HG11 VAL 60 -7.427 8.696 8.696 405 3HG1 VAL 60 HG13 VAL 60 -6.344 8.219 8.219 406 1HG2 VAL 60 HG23 VAL 60 -4.097 7.241 7.241 407 2HG2 VAL 60 HG22 VAL 60 -4.292 8.502 8.502 408 3HG2 VAL 60 HG21 VAL 60 -5.224 8.631 8.631 409 H GLU 61 HN GLU 61 -7.589 8.425 8.425 410 HA GLU 61 HA GLU 61 -9.454 9.406 9.406 411 1HB GLU 61 HB2 GLU 61 -9.897 8.294 8.294 412 2HB GLU 61 HB1 GLU 61 -10.834 7.054 7.054 413 1HG GLU 61 HG2 GLU 61 -12.470 8.794 8.794 414 2HG GLU 61 HG1 GLU 61 -11.411 10.093 10.093 415 H GLY 62 HN GLY 62 -10.043 5.953 5.953 416 1HA GLY 62 HA2 GLY 62 -10.583 5.254 5.254 417 2HA GLY 62 HA1 GLY 62 -11.415 6.834 6.834 418 H GLU 63 HN GLU 63 -12.126 6.367 6.367 419 HA GLU 63 HA GLU 63 -14.424 4.585 4.585 420 1HB GLU 63 HB2 GLU 63 -14.603 7.159 7.159 421 2HB GLU 63 HB1 GLU 63 -14.203 6.387 6.387 422 1HG GLU 63 HG2 GLU 63 -16.190 4.768 4.768 423 2HG GLU 63 HG1 GLU 63 -16.584 5.727 5.727 424 H LYS 64 HN LYS 64 -14.646 4.120 4.120 425 HA LYS 64 HA LYS 64 -12.287 2.378 2.378 426 1HB LYS 64 HB2 LYS 64 -14.694 1.464 1.464 427 2HB LYS 64 HB1 LYS 64 -15.033 1.791 1.791 428 1HG LYS 64 HG2 LYS 64 -13.042 0.223 0.223 429 2HG LYS 64 HG1 LYS 64 -12.805 -0.015 -0.015 430 1HD LYS 64 HD2 LYS 64 -14.859 -1.227 -1.227 431 2HD LYS 64 HD1 LYS 64 -15.513 -0.602 -0.602 432 1HE LYS 64 HE2 LYS 64 -14.867 -2.992 -2.992 433 2HE LYS 64 HE1 LYS 64 -13.881 -1.926 -1.926 434 1HZ LYS 64 HZ3 LYS 64 -12.127 -2.005 -2.005 435 2HZ LYS 64 HZ2 LYS 64 -13.043 -3.129 -3.129 436 3HZ LYS 64 HZ1 LYS 64 -12.507 -3.515 -3.515 437 H CYS 65 HN CYS 65 -13.442 1.710 1.710 438 HA CYS 65 HA CYS 65 -11.668 3.519 3.519 439 1HB CYS 65 HB2 CYS 65 -11.653 1.023 1.023 440 2HB CYS 65 HB1 CYS 65 -13.247 1.166 1.166 441 H HIS 66 HN HIS 66 -12.187 4.692 4.692 442 HA HIS 66 HA HIS 66 -15.030 5.102 5.102 443 1HB HIS 66 HB2 HIS 66 -14.564 7.641 7.641 444 2HB HIS 66 HB1 HIS 66 -14.655 6.988 6.988 445 HD1 HIS 66 HD1 HIS 66 -12.082 8.305 8.305 446 HD2 HIS 66 HD2 HIS 66 -12.392 7.177 7.177 447 HE1 HIS 66 HE1 HIS 66 -9.958 9.062 9.062 448 HE2 HIS 66 HE2 HIS 66 -10.196 8.379 8.379 449 H SER 67 HN SER 67 -14.846 6.692 6.692 450 HA SER 67 HA SER 67 -12.560 6.415 6.415 451 1HB SER 67 HB2 SER 67 -14.889 4.398 4.398 452 2HB SER 67 HB1 SER 67 -13.726 4.873 4.873 453 HG SER 67 HG SER 67 -12.780 3.963 3.963 454 1HN NH2 68 H1 NH2 68 -13.682 7.297 7.297 455 2HN NH2 68 H2 NH2 68 -15.016 8.371 8.371 Start of MODEL 17 1 1H VAL 1 HT3 VAL 1 6.200 12.187 12.187 2 2H VAL 1 HT2 VAL 1 7.587 11.436 11.436 3 3H VAL 1 HT1 VAL 1 7.666 12.250 12.250 4 HA VAL 1 HA VAL 1 6.312 10.704 10.704 5 HB VAL 1 HB VAL 1 7.573 8.555 8.555 6 1HG1 VAL 1 HG12 VAL 1 8.495 10.432 10.432 7 2HG1 VAL 1 HG11 VAL 1 9.385 11.059 11.059 8 3HG1 VAL 1 HG13 VAL 1 9.787 9.441 9.441 9 1HG2 VAL 1 HG23 VAL 1 7.802 8.508 8.508 10 2HG2 VAL 1 HG22 VAL 1 9.404 8.386 8.386 11 3HG2 VAL 1 HG21 VAL 1 8.894 9.941 9.941 12 H ARG 2 HN ARG 2 5.244 8.481 8.481 13 HA ARG 2 HA ARG 2 3.776 8.109 8.109 14 1HB ARG 2 HB2 ARG 2 3.311 6.661 6.661 15 2HB ARG 2 HB1 ARG 2 2.378 6.455 6.455 16 1HG ARG 2 HG2 ARG 2 0.935 7.666 7.666 17 2HG ARG 2 HG1 ARG 2 1.727 9.008 9.008 18 1HD ARG 2 HD2 ARG 2 2.889 9.737 9.737 19 2HD ARG 2 HD1 ARG 2 2.680 8.124 8.124 20 HE ARG 2 HE ARG 2 0.572 8.743 8.743 21 1HH1 ARG 2 HH21 ARG 2 1.494 11.055 11.055 22 2HH1 ARG 2 HH22 ARG 2 0.185 12.135 12.135 23 1HH2 ARG 2 HH11 ARG 2 -1.157 10.183 10.183 24 2HH2 ARG 2 HH12 ARG 2 -1.339 11.641 11.641 25 H ASP 3 HN ASP 3 3.836 5.837 5.837 26 HA ASP 3 HA ASP 3 5.357 3.967 3.967 27 1HB ASP 3 HB2 ASP 3 5.094 3.780 3.780 28 2HB ASP 3 HB1 ASP 3 5.928 2.640 2.640 29 H GLY 4 HN GLY 4 3.565 2.453 2.453 30 1HA GLY 4 HA2 GLY 4 1.311 2.437 2.437 31 2HA GLY 4 HA1 GLY 4 1.094 3.428 3.428 32 H TYR 5 HN TYR 5 -0.491 1.256 1.256 33 HA TYR 5 HA TYR 5 0.885 -0.896 -0.896 34 1HB TYR 5 HB2 TYR 5 -2.114 -0.244 -0.244 35 2HB TYR 5 HB1 TYR 5 -1.493 -1.691 -1.691 36 HD1 TYR 5 HD2 TYR 5 -0.032 -3.326 -3.326 37 HD2 TYR 5 HD1 TYR 5 -2.173 -0.266 -0.266 38 HE1 TYR 5 HE2 TYR 5 0.263 -4.584 -4.584 39 HE2 TYR 5 HE1 TYR 5 -1.932 -1.529 -1.529 40 HH TYR 5 HH TYR 5 -1.270 -3.534 -3.534 41 H ILE 6 HN ILE 6 0.958 -0.966 -0.966 42 HA ILE 6 HA ILE 6 0.298 1.624 1.624 43 HB ILE 6 HB ILE 6 2.614 0.999 0.999 44 1HG1 ILE 6 HG12 ILE 6 0.949 1.054 1.054 45 2HG1 ILE 6 HG11 ILE 6 1.421 2.474 2.474 46 1HG2 ILE 6 HG23 ILE 6 2.295 -1.489 -1.489 47 2HG2 ILE 6 HG22 ILE 6 1.545 -1.329 -1.329 48 3HG2 ILE 6 HG21 ILE 6 3.263 -0.883 -0.883 49 1HD1 ILE 6 HD11 ILE 6 3.843 2.003 2.003 50 2HD1 ILE 6 HD13 ILE 6 3.340 0.596 0.596 51 3HD1 ILE 6 HD12 ILE 6 2.854 2.272 2.272 52 H ALA 7 HN ALA 7 -0.858 1.653 1.653 53 HA ALA 7 HA ALA 7 -2.730 -0.492 -0.492 54 1HB ALA 7 HB2 ALA 7 -3.691 1.336 1.336 55 2HB ALA 7 HB1 ALA 7 -3.454 2.515 2.515 56 3HB ALA 7 HB3 ALA 7 -4.611 1.175 1.175 57 H GLN 8 HN GLN 8 -4.331 0.718 0.718 58 HA GLN 8 HA GLN 8 -2.768 1.891 1.891 59 1HB GLN 8 HB2 GLN 8 -5.663 0.802 0.802 60 2HB GLN 8 HB1 GLN 8 -4.893 1.491 1.491 61 1HG GLN 8 HG2 GLN 8 -3.341 -0.336 -0.336 62 2HG GLN 8 HG1 GLN 8 -3.681 -0.945 -0.945 63 1HE2 GLN 8 HE22 GLN 8 -6.671 -2.692 -2.692 64 2HE2 GLN 8 HE21 GLN 8 -5.726 -2.030 -2.030 65 HA PRO 9 HA PRO 9 -3.723 5.350 5.350 66 1HB PRO 9 HB2 PRO 9 -4.783 6.781 6.781 67 2HB PRO 9 HB1 PRO 9 -3.541 7.383 7.383 68 1HG PRO 9 HG1 PRO 9 -2.745 6.253 6.253 69 2HG PRO 9 HG2 PRO 9 -1.905 5.776 5.776 70 1HD PRO 9 HD1 PRO 9 -4.069 4.233 4.233 71 2HD PRO 9 HD2 PRO 9 -2.562 3.642 3.642 72 H GLU 10 HN GLU 10 -6.719 4.611 4.611 73 HA GLU 10 HA GLU 10 -8.113 6.761 6.761 74 1HB GLU 10 HB2 GLU 10 -9.223 4.601 4.601 75 2HB GLU 10 HB1 GLU 10 -10.019 6.118 6.118 76 1HG GLU 10 HG2 GLU 10 -7.415 5.946 5.946 77 2HG GLU 10 HG1 GLU 10 -9.066 6.240 6.240 78 H ASN 11 HN ASN 11 -7.206 5.287 5.287 79 HA ASN 11 HA ASN 11 -7.913 4.716 4.716 80 1HB ASN 11 HB2 ASN 11 -10.044 6.099 6.099 81 2HB ASN 11 HB1 ASN 11 -10.833 4.514 4.514 82 1HD2 ASN 11 HD21 ASN 11 -9.685 6.299 6.299 83 2HD2 ASN 11 HD22 ASN 11 -9.554 7.057 7.057 84 H CYS 12 HN CYS 12 -6.912 2.696 2.696 85 HA CYS 12 HA CYS 12 -8.841 0.462 0.462 86 1HB CYS 12 HB2 CYS 12 -6.652 0.747 0.747 87 2HB CYS 12 HB1 CYS 12 -7.883 -0.560 -0.560 88 H VAL 13 HN VAL 13 -6.720 -1.473 -1.473 89 HA VAL 13 HA VAL 13 -4.619 -1.191 -1.191 90 HB VAL 13 HB VAL 13 -4.701 -3.748 -3.748 91 1HG1 VAL 13 HG12 VAL 13 -6.582 -1.822 -1.822 92 2HG1 VAL 13 HG11 VAL 13 -6.277 -3.525 -3.525 93 3HG1 VAL 13 HG13 VAL 13 -4.929 -2.354 -2.354 94 1HG2 VAL 13 HG21 VAL 13 -6.531 -4.224 -4.224 95 2HG2 VAL 13 HG23 VAL 13 -6.861 -4.849 -4.849 96 3HG2 VAL 13 HG22 VAL 13 -7.706 -3.357 -3.357 97 H TYR 14 HN TYR 14 -3.125 -3.230 -3.230 98 HA TYR 14 HA TYR 14 -3.488 -3.402 -3.402 99 1HB TYR 14 HB2 TYR 14 -0.991 -2.680 -2.680 100 2HB TYR 14 HB1 TYR 14 -0.775 -4.062 -4.062 101 HD1 TYR 14 HD1 TYR 14 -2.037 -3.443 -3.443 102 HD2 TYR 14 HD2 TYR 14 0.183 -0.925 -0.925 103 HE1 TYR 14 HE1 TYR 14 -1.439 -1.960 -1.960 104 HE2 TYR 14 HE2 TYR 14 0.768 0.557 0.557 105 HH TYR 14 HH TYR 14 0.550 0.980 0.980 106 H HIS 15 HN HIS 15 -3.199 -5.823 -5.823 107 HA HIS 15 HA HIS 15 -3.230 -7.157 -7.157 108 1HB HIS 15 HB2 HIS 15 -4.033 -8.083 -8.083 109 2HB HIS 15 HB1 HIS 15 -3.690 -9.235 -9.235 110 HD1 HIS 15 HD1 HIS 15 -5.863 -6.074 -6.074 111 HD2 HIS 15 HD2 HIS 15 -5.924 -9.925 -9.925 112 HE1 HIS 15 HE1 HIS 15 -8.071 -6.334 -6.334 113 HE2 HIS 15 HE2 HIS 15 -8.062 -8.665 -8.665 114 H CYS 16 HN CYS 16 -1.539 -8.673 -8.673 115 HA CYS 16 HA CYS 16 0.877 -7.969 -7.969 116 1HB CYS 16 HB2 CYS 16 0.566 -8.188 -8.188 117 2HB CYS 16 HB1 CYS 16 0.655 -9.945 -9.945 118 H PHE 17 HN PHE 17 2.425 -9.880 -9.880 119 HA PHE 17 HA PHE 17 0.987 -12.299 -12.299 120 1HB PHE 17 HB2 PHE 17 3.689 -11.172 -11.172 121 2HB PHE 17 HB1 PHE 17 2.861 -12.672 -12.672 122 HD1 PHE 17 HD1 PHE 17 2.799 -8.944 -8.944 123 HD2 PHE 17 HD2 PHE 17 0.923 -12.522 -12.522 124 HE1 PHE 17 HE1 PHE 17 1.598 -7.612 -7.612 125 HE2 PHE 17 HE2 PHE 17 -0.266 -11.188 -11.188 126 HZ PHE 17 HZ PHE 17 0.059 -8.729 -8.729 127 HA PRO 18 HA PRO 18 3.539 -12.806 -12.806 128 1HB PRO 18 HB2 PRO 18 2.668 -15.694 -15.694 129 2HB PRO 18 HB1 PRO 18 2.936 -14.987 -14.987 130 1HG PRO 18 HG1 PRO 18 0.404 -15.100 -15.100 131 2HG PRO 18 HG2 PRO 18 0.961 -13.568 -13.568 132 1HD PRO 18 HD1 PRO 18 0.620 -14.118 -14.118 133 2HD PRO 18 HD2 PRO 18 0.456 -12.570 -12.570 134 H GLY 19 HN GLY 19 5.751 -13.064 -13.064 135 1HA GLY 19 HA2 GLY 19 7.760 -14.106 -14.106 136 2HA GLY 19 HA1 GLY 19 6.944 -13.754 -13.754 137 H SER 20 HN SER 20 5.625 -11.528 -11.528 138 HA SER 20 HA SER 20 5.466 -9.469 -9.469 139 1HB SER 20 HB2 SER 20 8.463 -9.221 -9.221 140 2HB SER 20 HB1 SER 20 7.208 -7.955 -7.955 141 HG SER 20 HG SER 20 7.541 -10.462 -10.462 142 H SER 21 HN SER 21 7.177 -10.958 -10.958 143 HA SER 21 HA SER 21 8.794 -9.394 -9.394 144 1HB SER 21 HB2 SER 21 6.695 -10.883 -10.883 145 2HB SER 21 HB1 SER 21 8.480 -10.775 -10.775 146 HG SER 21 HG SER 21 7.854 -12.771 -12.771 147 H GLY 22 HN GLY 22 5.279 -9.185 -9.185 148 1HA GLY 22 HA2 GLY 22 5.721 -7.104 -7.104 149 2HA GLY 22 HA1 GLY 22 4.152 -7.671 -7.671 150 H CYS 23 HN CYS 23 4.552 -7.117 -7.117 151 HA CYS 23 HA CYS 23 3.941 -4.337 -4.337 152 1HB CYS 23 HB2 CYS 23 3.852 -6.363 -6.363 153 2HB CYS 23 HB1 CYS 23 3.892 -4.620 -4.620 154 H ASP 24 HN ASP 24 6.790 -6.179 -6.179 155 HA ASP 24 HA ASP 24 8.035 -3.914 -3.914 156 1HB ASP 24 HB2 ASP 24 8.734 -6.393 -6.393 157 2HB ASP 24 HB1 ASP 24 9.480 -6.267 -6.267 158 H THR 25 HN THR 25 7.832 -5.206 -5.206 159 HA THR 25 HA THR 25 9.662 -3.363 -3.363 160 HB THR 25 HB THR 25 7.254 -4.657 -4.657 161 HG1 THR 25 HG1 THR 25 8.530 -6.306 -6.306 162 1HG2 THR 25 HG23 THR 25 9.941 -3.548 -3.548 163 2HG2 THR 25 HG22 THR 25 8.691 -4.403 -4.403 164 3HG2 THR 25 HG21 THR 25 8.320 -2.806 -2.806 165 H LEU 26 HN LEU 26 6.073 -3.296 -3.296 166 HA LEU 26 HA LEU 26 5.644 -0.812 -0.812 167 1HB LEU 26 HB2 LEU 26 4.144 -2.235 -2.235 168 2HB LEU 26 HB1 LEU 26 3.540 -0.728 -0.728 169 HG LEU 26 HG LEU 26 4.185 -3.208 -3.208 170 1HD1 LEU 26 HD13 LEU 26 1.516 -2.552 -2.552 171 2HD1 LEU 26 HD12 LEU 26 1.741 -3.772 -3.772 172 3HD1 LEU 26 HD11 LEU 26 2.560 -3.984 -3.984 173 1HD2 LEU 26 HD22 LEU 26 3.972 -1.057 -1.057 174 2HD2 LEU 26 HD21 LEU 26 2.602 -2.160 -2.160 175 3HD2 LEU 26 HD23 LEU 26 2.361 -0.768 -0.768 176 H CYS 27 HN CYS 27 6.371 -1.712 -1.712 177 HA CYS 27 HA CYS 27 6.304 0.774 0.774 178 1HB CYS 27 HB2 CYS 27 6.703 -1.546 -1.546 179 2HB CYS 27 HB1 CYS 27 8.438 -1.304 -1.304 180 H LYS 28 HN LYS 28 9.048 -0.752 -0.752 181 HA LYS 28 HA LYS 28 10.884 1.283 1.283 182 1HB LYS 28 HB2 LYS 28 10.741 -0.498 -0.498 183 2HB LYS 28 HB1 LYS 28 12.120 0.592 0.592 184 1HG LYS 28 HG2 LYS 28 12.590 -0.673 -0.673 185 2HG LYS 28 HG1 LYS 28 11.206 -1.753 -1.753 186 1HD LYS 28 HD2 LYS 28 12.318 -2.398 -2.398 187 2HD LYS 28 HD1 LYS 28 13.735 -1.415 -1.415 188 1HE LYS 28 HE2 LYS 28 14.200 -3.779 -3.779 189 2HE LYS 28 HE1 LYS 28 13.982 -2.907 -2.907 190 1HZ LYS 28 HZ3 LYS 28 11.675 -3.717 -3.717 191 2HZ LYS 28 HZ2 LYS 28 11.991 -4.612 -4.612 192 3HZ LYS 28 HZ1 LYS 28 12.830 -4.963 -4.963 193 H GLU 29 HN GLU 29 8.566 0.941 0.941 194 HA GLU 29 HA GLU 29 9.673 3.227 3.227 195 1HB GLU 29 HB2 GLU 29 7.890 2.957 2.957 196 2HB GLU 29 HB1 GLU 29 8.803 1.443 1.443 197 1HG GLU 29 HG2 GLU 29 6.929 0.685 0.685 198 2HG GLU 29 HG1 GLU 29 5.976 2.138 2.138 199 H LYS 30 HN LYS 30 6.895 2.687 2.687 200 HA LYS 30 HA LYS 30 5.946 5.376 5.376 201 1HB LYS 30 HB2 LYS 30 5.101 3.278 3.278 202 2HB LYS 30 HB1 LYS 30 4.351 4.906 4.906 203 1HG LYS 30 HG2 LYS 30 3.790 4.385 4.385 204 2HG LYS 30 HG1 LYS 30 4.529 2.761 2.761 205 1HD LYS 30 HD2 LYS 30 2.114 2.607 2.607 206 2HD LYS 30 HD1 LYS 30 2.802 2.099 2.099 207 1HE LYS 30 HE2 LYS 30 2.109 4.236 4.236 208 2HE LYS 30 HE1 LYS 30 1.607 4.910 4.910 209 1HZ LYS 30 HZ3 LYS 30 0.373 2.579 2.579 210 2HZ LYS 30 HZ2 LYS 30 -0.245 4.156 4.156 211 3HZ LYS 30 HZ1 LYS 30 -0.091 3.230 3.230 212 H GLY 31 HN GLY 31 8.220 3.763 3.763 213 1HA GLY 31 HA2 GLY 31 10.055 5.027 5.027 214 2HA GLY 31 HA1 GLY 31 9.048 6.505 6.505 215 H GLY 32 HN GLY 32 8.818 3.164 3.164 216 1HA GLY 32 HA2 GLY 32 9.146 4.360 4.360 217 2HA GLY 32 HA1 GLY 32 8.354 2.796 2.796 218 H THR 33 HN THR 33 10.586 3.132 3.132 219 HA THR 33 HA THR 33 12.994 2.658 2.658 220 HB THR 33 HB THR 33 14.063 2.886 2.886 221 HG1 THR 33 HG1 THR 33 12.470 2.233 2.233 222 1HG2 THR 33 HG23 THR 33 13.663 4.856 4.856 223 2HG2 THR 33 HG22 THR 33 12.042 5.114 5.114 224 3HG2 THR 33 HG21 THR 33 13.524 5.316 5.316 225 H SER 34 HN SER 34 10.532 0.788 0.788 226 HA SER 34 HA SER 34 11.881 -1.593 -1.593 227 1HB SER 34 HB2 SER 34 11.157 -1.039 -1.039 228 2HB SER 34 HB1 SER 34 11.955 -2.512 -2.512 229 HG SER 34 HG SER 34 13.507 -0.574 -0.574 230 H GLY 35 HN GLY 35 9.932 -3.323 -3.323 231 1HA GLY 35 HA2 GLY 35 7.577 -2.417 -2.417 232 2HA GLY 35 HA1 GLY 35 7.653 -2.197 -2.197 233 H HIS 36 HN HIS 36 5.961 -4.217 -4.217 234 HA HIS 36 HA HIS 36 6.931 -6.471 -6.471 235 1HB HIS 36 HB2 HIS 36 7.009 -8.014 -8.014 236 2HB HIS 36 HB1 HIS 36 8.443 -7.005 -7.005 237 HD1 HIS 36 HD1 HIS 36 9.118 -7.144 -7.144 238 HD2 HIS 36 HD2 HIS 36 5.423 -5.260 -5.260 239 HE1 HIS 36 HE1 HIS 36 8.500 -6.014 -6.014 240 HE2 HIS 36 HE2 HIS 36 6.265 -4.881 -4.881 241 H CYS 37 HN CYS 37 5.145 -8.164 -8.164 242 HA CYS 37 HA CYS 37 2.679 -7.059 -7.059 243 1HB CYS 37 HB2 CYS 37 3.167 -9.503 -9.503 244 2HB CYS 37 HB1 CYS 37 1.645 -9.127 -9.127 245 H GLY 38 HN GLY 38 0.637 -7.410 -7.410 246 1HA GLY 38 HA2 GLY 38 1.263 -6.721 -6.721 247 2HA GLY 38 HA1 GLY 38 0.629 -5.332 -5.332 248 H PHE 39 HN PHE 39 -1.436 -6.054 -6.054 249 HA PHE 39 HA PHE 39 -3.083 -7.698 -7.698 250 1HB PHE 39 HB2 PHE 39 -1.989 -9.297 -9.297 251 2HB PHE 39 HB1 PHE 39 -2.746 -8.235 -8.235 252 HD1 PHE 39 HD2 PHE 39 -3.631 -10.053 -10.053 253 HD2 PHE 39 HD1 PHE 39 -4.870 -8.970 -8.970 254 HE1 PHE 39 HE2 PHE 39 -5.738 -11.290 -11.290 255 HE2 PHE 39 HE1 PHE 39 -6.963 -10.243 -10.243 256 HZ PHE 39 HZ PHE 39 -7.410 -11.405 -11.405 257 H LYS 40 HN LYS 40 -5.376 -7.058 -7.058 258 HA LYS 40 HA LYS 40 -5.495 -5.063 -5.063 259 1HB LYS 40 HB2 LYS 40 -6.271 -4.546 -4.546 260 2HB LYS 40 HB1 LYS 40 -7.216 -3.805 -3.805 261 1HG LYS 40 HG2 LYS 40 -4.217 -3.346 -3.346 262 2HG LYS 40 HG1 LYS 40 -5.556 -2.266 -2.266 263 1HD LYS 40 HD2 LYS 40 -4.619 -2.920 -2.920 264 2HD LYS 40 HD1 LYS 40 -4.475 -1.364 -1.364 265 1HE LYS 40 HE2 LYS 40 -7.102 -2.658 -2.658 266 2HE LYS 40 HE1 LYS 40 -6.276 -1.195 -1.195 267 1HZ LYS 40 HZ2 LYS 40 -7.391 -1.458 -1.458 268 2HZ LYS 40 HZ1 LYS 40 -8.143 -0.685 -0.685 269 3HZ LYS 40 HZ3 LYS 40 -6.691 -0.069 -0.069 270 H VAL 41 HN VAL 41 -8.128 -5.007 -5.007 271 HA VAL 41 HA VAL 41 -9.311 -7.324 -7.324 272 HB VAL 41 HB VAL 41 -10.250 -6.774 -6.774 273 1HG1 VAL 41 HG11 VAL 41 -9.372 -9.340 -9.340 274 2HG1 VAL 41 HG13 VAL 41 -10.287 -9.278 -9.278 275 3HG1 VAL 41 HG12 VAL 41 -11.043 -8.656 -8.656 276 1HG2 VAL 41 HG22 VAL 41 -7.414 -7.976 -7.976 277 2HG2 VAL 41 HG21 VAL 41 -7.842 -6.431 -6.431 278 3HG2 VAL 41 HG23 VAL 41 -8.416 -7.996 -7.996 279 H GLY 42 HN GLY 42 -11.699 -6.511 -6.511 280 1HA GLY 42 HA2 GLY 42 -13.152 -4.708 -4.708 281 2HA GLY 42 HA1 GLY 42 -11.756 -3.560 -3.560 282 H HIS 43 HN HIS 43 -10.005 -4.121 -4.121 283 HA HIS 43 HA HIS 43 -11.358 -4.399 -4.399 284 1HB HIS 43 HB2 HIS 43 -8.473 -3.598 -3.598 285 2HB HIS 43 HB1 HIS 43 -9.043 -3.986 -3.986 286 HD1 HIS 43 HD1 HIS 43 -8.279 -1.551 -1.551 287 HD2 HIS 43 HD2 HIS 43 -11.597 -1.747 -1.747 288 HE1 HIS 43 HE1 HIS 43 -9.337 0.741 0.741 289 HE2 HIS 43 HE2 HIS 43 -11.337 0.589 0.589 290 H GLY 44 HN GLY 44 -7.969 -5.697 -5.697 291 1HA GLY 44 HA2 GLY 44 -8.525 -8.125 -8.125 292 2HA GLY 44 HA1 GLY 44 -8.778 -8.161 -8.161 293 H LEU 45 HN LEU 45 -6.694 -9.302 -9.302 294 HA LEU 45 HA LEU 45 -4.270 -8.711 -8.711 295 1HB LEU 45 HB2 LEU 45 -4.866 -10.663 -10.663 296 2HB LEU 45 HB1 LEU 45 -5.147 -9.548 -9.548 297 HG LEU 45 HG LEU 45 -2.689 -8.958 -8.958 298 1HD1 LEU 45 HD13 LEU 45 -2.033 -9.653 -9.653 299 2HD1 LEU 45 HD12 LEU 45 -2.419 -11.372 -11.372 300 3HD1 LEU 45 HD11 LEU 45 -1.078 -10.525 -10.525 301 1HD2 LEU 45 HD23 LEU 45 -3.709 -10.581 -10.581 302 2HD2 LEU 45 HD22 LEU 45 -2.016 -11.035 -11.035 303 3HD2 LEU 45 HD21 LEU 45 -3.394 -11.931 -11.931 304 H ALA 46 HN ALA 46 -2.629 -7.155 -7.155 305 HA ALA 46 HA ALA 46 -3.281 -4.989 -4.989 306 1HB ALA 46 HB1 ALA 46 -4.096 -4.379 -4.379 307 2HB ALA 46 HB3 ALA 46 -2.446 -4.671 -4.671 308 3HB ALA 46 HB2 ALA 46 -2.737 -3.335 -3.335 309 H CYS 47 HN CYS 47 -0.899 -3.403 -3.403 310 HA CYS 47 HA CYS 47 1.225 -5.409 -5.409 311 1HB CYS 47 HB2 CYS 47 0.878 -3.222 -3.222 312 2HB CYS 47 HB1 CYS 47 2.469 -3.980 -3.980 313 H TRP 48 HN TRP 48 3.370 -3.837 -3.837 314 HA TRP 48 HA TRP 48 2.478 -1.587 -1.587 315 1HB TRP 48 HB2 TRP 48 2.651 -3.431 -3.431 316 2HB TRP 48 HB1 TRP 48 4.161 -3.995 -3.995 317 HD1 TRP 48 HD1 TRP 48 6.437 -2.671 -2.671 318 HE1 TRP 48 HE1 TRP 48 7.139 -1.001 -1.001 319 HE3 TRP 48 HE3 TRP 48 1.825 -1.794 -1.794 320 HZ2 TRP 48 HZ2 TRP 48 5.806 0.540 0.540 321 HZ3 TRP 48 HZ3 TRP 48 1.583 -0.257 -0.257 322 HH2 TRP 48 HH2 TRP 48 3.556 0.917 0.917 323 H CYS 49 HN CYS 49 4.240 0.002 0.002 324 HA CYS 49 HA CYS 49 6.692 -0.511 -0.511 325 1HB CYS 49 HB2 CYS 49 4.824 1.810 1.810 326 2HB CYS 49 HB1 CYS 49 6.603 1.935 1.935 327 H ASN 50 HN ASN 50 8.311 0.877 0.877 328 HA ASN 50 HA ASN 50 7.384 2.497 2.497 329 1HB ASN 50 HB2 ASN 50 10.107 1.148 1.148 330 2HB ASN 50 HB1 ASN 50 9.942 2.529 2.529 331 1HD2 ASN 50 HD22 ASN 50 8.575 0.635 0.635 332 2HD2 ASN 50 HD21 ASN 50 8.938 2.222 2.222 333 H ALA 51 HN ALA 51 7.958 4.633 4.633 334 HA ALA 51 HA ALA 51 8.444 6.542 6.542 335 1HB ALA 51 HB1 ALA 51 10.738 5.923 5.923 336 2HB ALA 51 HB3 ALA 51 11.000 5.303 5.303 337 3HB ALA 51 HB2 ALA 51 10.722 7.063 7.063 338 H LEU 52 HN LEU 52 6.532 6.134 6.134 339 HA LEU 52 HA LEU 52 7.227 6.507 6.507 340 1HB LEU 52 HB2 LEU 52 4.553 6.054 6.054 341 2HB LEU 52 HB1 LEU 52 4.632 6.702 6.702 342 HG LEU 52 HG LEU 52 5.894 4.036 4.036 343 1HD1 LEU 52 HD13 LEU 52 3.451 3.946 3.946 344 2HD1 LEU 52 HD12 LEU 52 3.108 4.601 4.601 345 3HD1 LEU 52 HD11 LEU 52 3.846 2.973 2.973 346 1HD2 LEU 52 HD22 LEU 52 6.712 5.125 5.125 347 2HD2 LEU 52 HD21 LEU 52 5.952 3.511 3.511 348 3HD2 LEU 52 HD23 LEU 52 5.052 5.013 5.013 349 HA PRO 53 HA PRO 53 6.720 10.731 10.731 350 1HB PRO 53 HB2 PRO 53 6.460 11.292 11.292 351 2HB PRO 53 HB1 PRO 53 7.482 12.177 12.177 352 1HG PRO 53 HG1 PRO 53 8.613 10.381 10.381 353 2HG PRO 53 HG2 PRO 53 9.069 10.313 10.313 354 1HD PRO 53 HD1 PRO 53 6.996 8.544 8.544 355 2HD PRO 53 HD2 PRO 53 8.323 8.078 8.078 356 H ASP 54 HN ASP 54 5.198 12.722 12.722 357 HA ASP 54 HA ASP 54 2.707 11.707 11.707 358 1HB ASP 54 HB2 ASP 54 3.537 14.564 14.564 359 2HB ASP 54 HB1 ASP 54 2.037 14.112 14.112 360 H ASN 55 HN ASN 55 3.924 12.217 12.217 361 HA ASN 55 HA ASN 55 1.397 13.097 13.097 362 1HB ASN 55 HB2 ASN 55 2.520 12.923 12.923 363 2HB ASN 55 HB1 ASN 55 3.450 13.949 13.949 364 1HD2 ASN 55 HD21 ASN 55 5.208 10.583 10.583 365 2HD2 ASN 55 HD22 ASN 55 3.622 11.099 11.099 366 H VAL 56 HN VAL 56 2.597 10.125 10.125 367 HA VAL 56 HA VAL 56 1.499 8.607 8.607 368 HB VAL 56 HB VAL 56 2.738 7.425 7.425 369 1HG1 VAL 56 HG13 VAL 56 2.421 6.493 6.493 370 2HG1 VAL 56 HG12 VAL 56 3.186 5.549 5.549 371 3HG1 VAL 56 HG11 VAL 56 1.435 5.934 5.934 372 1HG2 VAL 56 HG23 VAL 56 4.213 8.503 8.503 373 2HG2 VAL 56 HG22 VAL 56 4.402 9.095 9.095 374 3HG2 VAL 56 HG21 VAL 56 4.936 7.451 7.451 375 H GLY 57 HN GLY 57 -0.613 7.703 7.703 376 1HA GLY 57 HA2 GLY 57 -1.923 8.194 8.194 377 2HA GLY 57 HA1 GLY 57 -2.720 7.897 7.897 378 H ILE 58 HN ILE 58 -2.872 6.394 6.394 379 HA ILE 58 HA ILE 58 -1.907 3.787 3.787 380 HB ILE 58 HB ILE 58 -0.884 3.465 3.465 381 1HG1 ILE 58 HG12 ILE 58 -0.926 6.529 6.529 382 2HG1 ILE 58 HG11 ILE 58 -2.148 5.471 5.471 383 1HG2 ILE 58 HG21 ILE 58 0.426 4.110 4.110 384 2HG2 ILE 58 HG23 ILE 58 0.441 5.804 5.804 385 3HG2 ILE 58 HG22 ILE 58 1.224 4.507 4.507 386 1HD1 ILE 58 HD11 ILE 58 -0.294 4.128 4.128 387 2HD1 ILE 58 HD13 ILE 58 0.898 5.322 5.322 388 3HD1 ILE 58 HD12 ILE 58 -0.363 5.847 5.847 389 H ILE 59 HN ILE 59 -2.626 2.830 2.830 390 HA ILE 59 HA ILE 59 -5.489 2.801 2.801 391 HB ILE 59 HB ILE 59 -3.549 1.927 1.927 392 1HG1 ILE 59 HG12 ILE 59 -4.752 -0.262 -0.262 393 2HG1 ILE 59 HG11 ILE 59 -5.763 0.412 0.412 394 1HG2 ILE 59 HG22 ILE 59 -6.635 2.082 2.082 395 2HG2 ILE 59 HG21 ILE 59 -5.561 1.183 1.183 396 3HG2 ILE 59 HG23 ILE 59 -5.440 2.960 2.960 397 1HD1 ILE 59 HD11 ILE 59 -2.865 0.681 0.681 398 2HD1 ILE 59 HD13 ILE 59 -3.336 -1.016 -1.016 399 3HD1 ILE 59 HD12 ILE 59 -4.210 -0.092 -0.092 400 H VAL 60 HN VAL 60 -6.834 4.502 4.502 401 HA VAL 60 HA VAL 60 -5.712 6.616 6.616 402 HB VAL 60 HB VAL 60 -6.572 6.612 6.612 403 1HG1 VAL 60 HG13 VAL 60 -6.891 9.054 9.054 404 2HG1 VAL 60 HG12 VAL 60 -6.982 9.069 9.069 405 3HG1 VAL 60 HG11 VAL 60 -8.216 8.174 8.174 406 1HG2 VAL 60 HG22 VAL 60 -4.129 6.691 6.691 407 2HG2 VAL 60 HG21 VAL 60 -4.653 8.190 8.190 408 3HG2 VAL 60 HG23 VAL 60 -4.412 8.206 8.206 409 H GLU 61 HN GLU 61 -7.567 7.512 7.512 410 HA GLU 61 HA GLU 61 -9.382 7.652 7.652 411 1HB GLU 61 HB2 GLU 61 -10.120 8.346 8.346 412 2HB GLU 61 HB1 GLU 61 -10.831 6.725 6.725 413 1HG GLU 61 HG2 GLU 61 -12.569 8.347 8.347 414 2HG GLU 61 HG1 GLU 61 -12.336 7.199 7.199 415 H GLY 62 HN GLY 62 -9.806 4.660 4.660 416 1HA GLY 62 HA2 GLY 62 -10.733 2.668 2.668 417 2HA GLY 62 HA1 GLY 62 -11.131 3.380 3.380 418 H GLU 63 HN GLU 63 -11.766 4.104 4.104 419 HA GLU 63 HA GLU 63 -14.500 4.886 4.886 420 1HB GLU 63 HB2 GLU 63 -13.110 6.654 6.654 421 2HB GLU 63 HB1 GLU 63 -12.791 5.534 5.534 422 1HG GLU 63 HG2 GLU 63 -15.330 5.523 5.523 423 2HG GLU 63 HG1 GLU 63 -15.495 6.795 6.795 424 H LYS 64 HN LYS 64 -13.232 3.877 3.877 425 HA LYS 64 HA LYS 64 -13.689 1.208 1.208 426 1HB LYS 64 HB2 LYS 64 -16.186 1.863 1.863 427 2HB LYS 64 HB1 LYS 64 -15.902 2.867 2.867 428 1HG LYS 64 HG2 LYS 64 -17.041 0.738 0.738 429 2HG LYS 64 HG1 LYS 64 -15.470 0.844 0.844 430 1HD LYS 64 HD2 LYS 64 -14.461 -0.656 -0.656 431 2HD LYS 64 HD1 LYS 64 -16.097 -0.776 -0.776 432 1HE LYS 64 HE2 LYS 64 -16.956 -1.833 -1.833 433 2HE LYS 64 HE1 LYS 64 -15.306 -1.686 -1.686 434 1HZ LYS 64 HZ1 LYS 64 -15.991 -3.238 -3.238 435 2HZ LYS 64 HZ3 LYS 64 -15.741 -3.867 -3.867 436 3HZ LYS 64 HZ2 LYS 64 -14.461 -3.120 -3.120 437 H CYS 65 HN CYS 65 -13.281 0.592 0.592 438 HA CYS 65 HA CYS 65 -11.352 2.453 2.453 439 1HB CYS 65 HB2 CYS 65 -10.787 0.002 0.002 440 2HB CYS 65 HB1 CYS 65 -12.224 -0.433 -0.433 441 H HIS 66 HN HIS 66 -11.861 3.568 3.568 442 HA HIS 66 HA HIS 66 -14.480 3.033 3.033 443 1HB HIS 66 HB2 HIS 66 -15.208 5.396 5.396 444 2HB HIS 66 HB1 HIS 66 -14.967 4.675 4.675 445 HD1 HIS 66 HD1 HIS 66 -12.525 5.341 5.341 446 HD2 HIS 66 HD2 HIS 66 -13.738 7.691 7.691 447 HE1 HIS 66 HE1 HIS 66 -11.057 7.406 7.406 448 HE2 HIS 66 HE2 HIS 66 -11.831 8.801 8.801 449 H SER 67 HN SER 67 -14.540 4.295 4.295 450 HA SER 67 HA SER 67 -11.959 4.315 4.315 451 1HB SER 67 HB2 SER 67 -14.588 5.330 5.330 452 2HB SER 67 HB1 SER 67 -13.143 4.670 4.670 453 HG SER 67 HG SER 67 -14.812 3.135 3.135 454 1HN NH2 68 H1 NH2 68 -11.556 6.157 6.157 455 2HN NH2 68 H2 NH2 68 -11.502 7.780 7.780 Start of MODEL 18 1 1H VAL 1 HT3 VAL 1 7.322 11.565 11.565 2 2H VAL 1 HT2 VAL 1 7.819 12.202 12.202 3 3H VAL 1 HT1 VAL 1 6.212 12.403 12.403 4 HA VAL 1 HA VAL 1 6.257 10.759 10.759 5 HB VAL 1 HB VAL 1 7.496 8.601 8.601 6 1HG1 VAL 1 HG11 VAL 1 8.451 10.410 10.410 7 2HG1 VAL 1 HG13 VAL 1 9.340 11.080 11.080 8 3HG1 VAL 1 HG12 VAL 1 9.730 9.436 9.436 9 1HG2 VAL 1 HG23 VAL 1 8.823 10.044 10.044 10 2HG2 VAL 1 HG22 VAL 1 7.720 8.624 8.624 11 3HG2 VAL 1 HG21 VAL 1 9.328 8.466 8.466 12 H ARG 2 HN ARG 2 5.138 8.554 8.554 13 HA ARG 2 HA ARG 2 3.764 8.291 8.291 14 1HB ARG 2 HB2 ARG 2 2.963 6.890 6.890 15 2HB ARG 2 HB1 ARG 2 2.092 6.885 6.885 16 1HG ARG 2 HG2 ARG 2 0.784 8.252 8.252 17 2HG ARG 2 HG1 ARG 2 1.808 9.495 9.495 18 1HD ARG 2 HD2 ARG 2 2.958 9.992 9.992 19 2HD ARG 2 HD1 ARG 2 2.583 8.359 8.359 20 HE ARG 2 HE ARG 2 0.585 9.148 9.148 21 1HH1 ARG 2 HH11 ARG 2 1.635 11.444 11.444 22 2HH1 ARG 2 HH12 ARG 2 0.448 12.633 12.633 23 1HH2 ARG 2 HH21 ARG 2 -0.924 10.791 10.791 24 2HH2 ARG 2 HH22 ARG 2 -1.029 12.259 12.259 25 H ASP 3 HN ASP 3 3.544 5.956 5.956 26 HA ASP 3 HA ASP 3 5.003 4.039 4.039 27 1HB ASP 3 HB2 ASP 3 4.851 3.881 3.881 28 2HB ASP 3 HB1 ASP 3 5.653 2.729 2.729 29 H GLY 4 HN GLY 4 3.232 2.481 2.481 30 1HA GLY 4 HA2 GLY 4 1.126 2.280 2.280 31 2HA GLY 4 HA1 GLY 4 0.700 3.295 3.295 32 H TYR 5 HN TYR 5 -0.686 1.137 1.137 33 HA TYR 5 HA TYR 5 0.880 -0.847 -0.847 34 1HB TYR 5 HB2 TYR 5 -2.116 -0.353 -0.353 35 2HB TYR 5 HB1 TYR 5 -1.577 -1.506 -1.506 36 HD1 TYR 5 HD1 TYR 5 -0.034 -3.417 -3.417 37 HD2 TYR 5 HD2 TYR 5 -2.231 -1.039 -1.039 38 HE1 TYR 5 HE1 TYR 5 0.106 -5.241 -5.241 39 HE2 TYR 5 HE2 TYR 5 -2.083 -2.866 -2.866 40 HH TYR 5 HH TYR 5 -1.853 -5.732 -5.732 41 H ILE 6 HN ILE 6 0.856 -0.746 -0.746 42 HA ILE 6 HA ILE 6 0.098 1.919 1.919 43 HB ILE 6 HB ILE 6 2.422 1.293 1.293 44 1HG1 ILE 6 HG12 ILE 6 0.555 1.556 1.556 45 2HG1 ILE 6 HG11 ILE 6 1.244 2.882 2.882 46 1HG2 ILE 6 HG23 ILE 6 2.205 -1.133 -1.133 47 2HG2 ILE 6 HG22 ILE 6 1.169 -0.999 -0.999 48 3HG2 ILE 6 HG21 ILE 6 2.896 -0.520 -0.520 49 1HD1 ILE 6 HD12 ILE 6 3.571 2.154 2.154 50 2HD1 ILE 6 HD11 ILE 6 2.795 0.937 0.937 51 3HD1 ILE 6 HD13 ILE 6 2.499 2.687 2.687 52 H ALA 7 HN ALA 7 -1.284 2.094 2.094 53 HA ALA 7 HA ALA 7 -3.067 -0.096 -0.096 54 1HB ALA 7 HB2 ALA 7 -3.776 1.830 1.830 55 2HB ALA 7 HB1 ALA 7 -4.122 2.770 2.770 56 3HB ALA 7 HB3 ALA 7 -4.962 1.203 1.203 57 H GLN 8 HN GLN 8 -4.540 0.887 0.887 58 HA GLN 8 HA GLN 8 -2.948 2.131 2.131 59 1HB GLN 8 HB2 GLN 8 -5.948 1.411 1.411 60 2HB GLN 8 HB1 GLN 8 -5.118 1.933 1.933 61 1HG GLN 8 HG2 GLN 8 -3.853 -0.149 -0.149 62 2HG GLN 8 HG1 GLN 8 -4.349 -0.625 -0.625 63 1HE2 GLN 8 HE21 GLN 8 -7.195 -2.325 -2.325 64 2HE2 GLN 8 HE22 GLN 8 -5.926 -2.202 -2.202 65 HA PRO 9 HA PRO 9 -4.046 6.002 6.002 66 1HB PRO 9 HB2 PRO 9 -4.828 6.797 6.797 67 2HB PRO 9 HB1 PRO 9 -3.840 7.774 7.774 68 1HG PRO 9 HG1 PRO 9 -2.547 6.307 6.307 69 2HG PRO 9 HG2 PRO 9 -1.997 6.136 6.136 70 1HD PRO 9 HD1 PRO 9 -3.860 4.261 4.261 71 2HD PRO 9 HD2 PRO 9 -2.452 3.873 3.873 72 H GLU 10 HN GLU 10 -6.770 4.310 4.310 73 HA GLU 10 HA GLU 10 -8.590 6.556 6.556 74 1HB GLU 10 HB2 GLU 10 -9.135 3.684 3.684 75 2HB GLU 10 HB1 GLU 10 -10.258 5.081 5.081 76 1HG GLU 10 HG2 GLU 10 -7.600 4.746 4.746 77 2HG GLU 10 HG1 GLU 10 -9.258 4.495 4.495 78 H ASN 11 HN ASN 11 -6.971 4.581 4.581 79 HA ASN 11 HA ASN 11 -7.202 3.842 3.842 80 1HB ASN 11 HB2 ASN 11 -8.910 5.684 5.684 81 2HB ASN 11 HB1 ASN 11 -10.211 4.513 4.513 82 1HD2 ASN 11 HD21 ASN 11 -10.015 4.140 4.140 83 2HD2 ASN 11 HD22 ASN 11 -11.106 4.071 4.071 84 H CYS 12 HN CYS 12 -6.908 1.938 1.938 85 HA CYS 12 HA CYS 12 -8.909 -0.053 -0.053 86 1HB CYS 12 HB2 CYS 12 -7.911 0.197 0.197 87 2HB CYS 12 HB1 CYS 12 -9.110 -0.966 -0.966 88 H VAL 13 HN VAL 13 -7.537 -1.968 -1.968 89 HA VAL 13 HA VAL 13 -4.899 -1.304 -1.304 90 HB VAL 13 HB VAL 13 -4.552 -3.854 -3.854 91 1HG1 VAL 13 HG13 VAL 13 -6.523 -2.126 -2.126 92 2HG1 VAL 13 HG12 VAL 13 -5.848 -3.705 -3.705 93 3HG1 VAL 13 HG11 VAL 13 -4.744 -2.326 -2.326 94 1HG2 VAL 13 HG21 VAL 13 -6.510 -4.568 -4.568 95 2HG2 VAL 13 HG23 VAL 13 -6.575 -5.168 -5.168 96 3HG2 VAL 13 HG22 VAL 13 -7.642 -3.815 -3.815 97 H TYR 14 HN TYR 14 -2.874 -2.221 -2.221 98 HA TYR 14 HA TYR 14 -3.014 -2.621 -2.621 99 1HB TYR 14 HB2 TYR 14 -1.213 -0.991 -0.991 100 2HB TYR 14 HB1 TYR 14 -0.266 -2.335 -2.335 101 HD1 TYR 14 HD1 TYR 14 -1.746 -2.577 -2.577 102 HD2 TYR 14 HD2 TYR 14 -0.012 0.669 0.669 103 HE1 TYR 14 HE1 TYR 14 -1.434 -1.324 -1.324 104 HE2 TYR 14 HE2 TYR 14 0.222 1.967 1.967 105 HH TYR 14 HH TYR 14 -0.790 0.680 0.680 106 H HIS 15 HN HIS 15 -2.181 -4.876 -4.876 107 HA HIS 15 HA HIS 15 -2.440 -6.424 -6.424 108 1HB HIS 15 HB2 HIS 15 -2.710 -7.164 -7.164 109 2HB HIS 15 HB1 HIS 15 -2.710 -8.373 -8.373 110 HD1 HIS 15 HD1 HIS 15 -4.806 -5.340 -5.340 111 HD2 HIS 15 HD2 HIS 15 -4.987 -8.747 -8.747 112 HE1 HIS 15 HE1 HIS 15 -7.162 -5.483 -5.483 113 HE2 HIS 15 HE2 HIS 15 -7.232 -7.546 -7.546 114 H CYS 16 HN CYS 16 -1.076 -8.766 -8.766 115 HA CYS 16 HA CYS 16 1.622 -8.094 -8.094 116 1HB CYS 16 HB2 CYS 16 1.559 -7.610 -7.610 117 2HB CYS 16 HB1 CYS 16 0.494 -9.016 -9.016 118 H PHE 17 HN PHE 17 2.550 -10.342 -10.342 119 HA PHE 17 HA PHE 17 0.529 -12.400 -12.400 120 1HB PHE 17 HB2 PHE 17 3.199 -12.085 -12.085 121 2HB PHE 17 HB1 PHE 17 1.853 -13.223 -13.223 122 HD1 PHE 17 HD2 PHE 17 -0.575 -11.474 -11.474 123 HD2 PHE 17 HD1 PHE 17 3.431 -10.587 -10.587 124 HE1 PHE 17 HE2 PHE 17 -1.456 -9.807 -9.807 125 HE2 PHE 17 HE1 PHE 17 2.528 -8.915 -8.915 126 HZ PHE 17 HZ PHE 17 0.081 -8.518 -8.518 127 HA PRO 18 HA PRO 18 3.116 -12.571 -12.571 128 1HB PRO 18 HB2 PRO 18 2.142 -15.485 -15.485 129 2HB PRO 18 HB1 PRO 18 2.412 -14.356 -14.356 130 1HG PRO 18 HG1 PRO 18 -0.108 -14.607 -14.607 131 2HG PRO 18 HG2 PRO 18 0.544 -12.943 -12.943 132 1HD PRO 18 HD1 PRO 18 0.285 -14.373 -14.373 133 2HD PRO 18 HD2 PRO 18 0.089 -12.614 -12.614 134 H GLY 19 HN GLY 19 5.275 -12.497 -12.497 135 1HA GLY 19 HA2 GLY 19 7.198 -14.271 -14.271 136 2HA GLY 19 HA1 GLY 19 6.582 -14.028 -14.028 137 H SER 20 HN SER 20 5.510 -11.594 -11.594 138 HA SER 20 HA SER 20 5.551 -9.481 -9.481 139 1HB SER 20 HB2 SER 20 8.434 -9.548 -9.548 140 2HB SER 20 HB1 SER 20 7.242 -8.210 -8.210 141 HG SER 20 HG SER 20 7.353 -10.732 -10.732 142 H SER 21 HN SER 21 6.538 -10.881 -10.881 143 HA SER 21 HA SER 21 8.687 -9.478 -9.478 144 1HB SER 21 HB2 SER 21 7.436 -10.544 -10.544 145 2HB SER 21 HB1 SER 21 8.239 -11.596 -11.596 146 HG SER 21 HG SER 21 6.158 -12.319 -12.319 147 H GLY 22 HN GLY 22 5.170 -9.289 -9.289 148 1HA GLY 22 HA2 GLY 22 5.290 -7.004 -7.004 149 2HA GLY 22 HA1 GLY 22 3.847 -7.637 -7.637 150 H CYS 23 HN CYS 23 4.957 -7.473 -7.473 151 HA CYS 23 HA CYS 23 4.233 -4.842 -4.842 152 1HB CYS 23 HB2 CYS 23 3.792 -6.769 -6.769 153 2HB CYS 23 HB1 CYS 23 5.549 -6.980 -6.980 154 H ASP 24 HN ASP 24 7.474 -6.537 -6.537 155 HA ASP 24 HA ASP 24 9.018 -4.425 -4.425 156 1HB ASP 24 HB2 ASP 24 9.775 -6.832 -6.832 157 2HB ASP 24 HB1 ASP 24 9.669 -6.576 -6.576 158 H THR 25 HN THR 25 8.041 -5.360 -5.360 159 HA THR 25 HA THR 25 9.331 -3.323 -3.323 160 HB THR 25 HB THR 25 6.693 -4.641 -4.641 161 HG1 THR 25 HG1 THR 25 8.102 -6.308 -6.308 162 1HG2 THR 25 HG23 THR 25 8.991 -3.465 -3.465 163 2HG2 THR 25 HG22 THR 25 7.530 -4.301 -4.301 164 3HG2 THR 25 HG21 THR 25 7.359 -2.737 -2.737 165 H LEU 26 HN LEU 26 5.856 -3.453 -3.453 166 HA LEU 26 HA LEU 26 5.163 -0.939 -0.939 167 1HB LEU 26 HB2 LEU 26 4.022 -2.678 -2.678 168 2HB LEU 26 HB1 LEU 26 3.241 -1.128 -1.128 169 HG LEU 26 HG LEU 26 3.740 -3.396 -3.396 170 1HD1 LEU 26 HD12 LEU 26 2.368 -4.313 -4.313 171 2HD1 LEU 26 HD11 LEU 26 1.218 -2.929 -2.929 172 3HD1 LEU 26 HD13 LEU 26 1.381 -4.100 -4.100 173 1HD2 LEU 26 HD23 LEU 26 1.867 -0.941 -0.941 174 2HD2 LEU 26 HD22 LEU 26 3.324 -1.202 -1.202 175 3HD2 LEU 26 HD21 LEU 26 1.881 -2.250 -2.250 176 H CYS 27 HN CYS 27 6.228 -2.017 -2.017 177 HA CYS 27 HA CYS 27 5.922 0.475 0.475 178 1HB CYS 27 HB2 CYS 27 6.325 -1.814 -1.814 179 2HB CYS 27 HB1 CYS 27 8.058 -1.631 -1.631 180 H LYS 28 HN LYS 28 8.733 -1.028 -1.028 181 HA LYS 28 HA LYS 28 10.479 1.059 1.059 182 1HB LYS 28 HB2 LYS 28 11.230 -1.194 -1.194 183 2HB LYS 28 HB1 LYS 28 10.616 -0.912 -0.912 184 1HG LYS 28 HG2 LYS 28 12.351 0.765 0.765 185 2HG LYS 28 HG1 LYS 28 12.777 0.845 0.845 186 1HD LYS 28 HD2 LYS 28 14.479 -0.428 -0.428 187 2HD LYS 28 HD1 LYS 28 13.652 -1.452 -1.452 188 1HE LYS 28 HE2 LYS 28 12.228 -2.492 -2.492 189 2HE LYS 28 HE1 LYS 28 13.055 -1.444 -1.444 190 1HZ LYS 28 HZ1 LYS 28 15.149 -2.502 -2.502 191 2HZ LYS 28 HZ3 LYS 28 14.272 -3.558 -3.558 192 3HZ LYS 28 HZ2 LYS 28 14.016 -3.574 -3.574 193 H GLU 29 HN GLU 29 8.415 0.495 0.495 194 HA GLU 29 HA GLU 29 9.538 2.745 2.745 195 1HB GLU 29 HB2 GLU 29 7.895 2.467 2.467 196 2HB GLU 29 HB1 GLU 29 8.557 0.865 0.865 197 1HG GLU 29 HG2 GLU 29 6.453 0.544 0.544 198 2HG GLU 29 HG1 GLU 29 5.790 2.061 2.061 199 H LYS 30 HN LYS 30 6.797 2.371 2.371 200 HA LYS 30 HA LYS 30 5.825 4.989 4.989 201 1HB LYS 30 HB2 LYS 30 4.438 2.912 2.912 202 2HB LYS 30 HB1 LYS 30 4.988 3.445 3.445 203 1HG LYS 30 HG2 LYS 30 2.757 4.353 4.353 204 2HG LYS 30 HG1 LYS 30 3.953 5.689 5.689 205 1HD LYS 30 HD2 LYS 30 2.385 6.154 6.154 206 2HD LYS 30 HD1 LYS 30 3.930 5.805 5.805 207 1HE LYS 30 HE2 LYS 30 1.627 3.740 3.740 208 2HE LYS 30 HE1 LYS 30 1.806 4.867 4.867 209 1HZ LYS 30 HZ3 LYS 30 3.989 3.887 3.887 210 2HZ LYS 30 HZ2 LYS 30 3.709 2.743 2.743 211 3HZ LYS 30 HZ1 LYS 30 2.703 2.788 2.788 212 H GLY 31 HN GLY 31 8.068 3.543 3.543 213 1HA GLY 31 HA2 GLY 31 9.903 4.829 4.829 214 2HA GLY 31 HA1 GLY 31 8.889 6.312 6.312 215 H GLY 32 HN GLY 32 8.422 3.022 3.022 216 1HA GLY 32 HA2 GLY 32 8.806 4.162 4.162 217 2HA GLY 32 HA1 GLY 32 8.022 2.592 2.592 218 H THR 33 HN THR 33 10.377 2.975 2.975 219 HA THR 33 HA THR 33 12.664 2.453 2.453 220 HB THR 33 HB THR 33 13.878 2.559 2.559 221 HG1 THR 33 HG1 THR 33 12.601 3.418 3.418 222 1HG2 THR 33 HG21 THR 33 13.586 4.538 4.538 223 2HG2 THR 33 HG23 THR 33 12.002 4.921 4.921 224 3HG2 THR 33 HG22 THR 33 13.511 5.055 5.055 225 H SER 34 HN SER 34 10.630 0.843 0.843 226 HA SER 34 HA SER 34 11.784 -1.737 -1.737 227 1HB SER 34 HB2 SER 34 10.872 -0.972 -0.972 228 2HB SER 34 HB1 SER 34 11.623 -2.530 -2.530 229 HG SER 34 HG SER 34 12.826 0.046 0.046 230 H GLY 35 HN GLY 35 9.933 -3.486 -3.486 231 1HA GLY 35 HA2 GLY 35 7.426 -2.511 -2.511 232 2HA GLY 35 HA1 GLY 35 7.677 -2.786 -2.786 233 H HIS 36 HN HIS 36 6.067 -4.625 -4.625 234 HA HIS 36 HA HIS 36 7.321 -7.030 -7.030 235 1HB HIS 36 HB2 HIS 36 7.088 -7.912 -7.912 236 2HB HIS 36 HB1 HIS 36 8.458 -6.774 -6.774 237 HD1 HIS 36 HD1 HIS 36 8.453 -4.783 -4.783 238 HD2 HIS 36 HD2 HIS 36 4.723 -6.716 -6.716 239 HE1 HIS 36 HE1 HIS 36 7.055 -3.762 -3.762 240 HE2 HIS 36 HE2 HIS 36 4.826 -4.967 -4.967 241 H CYS 37 HN CYS 37 5.239 -8.530 -8.530 242 HA CYS 37 HA CYS 37 2.943 -6.913 -6.913 243 1HB CYS 37 HB2 CYS 37 3.311 -9.957 -9.957 244 2HB CYS 37 HB1 CYS 37 1.898 -9.009 -9.009 245 H GLY 38 HN GLY 38 0.749 -7.686 -7.686 246 1HA GLY 38 HA2 GLY 38 0.719 -9.107 -9.107 247 2HA GLY 38 HA1 GLY 38 0.828 -7.310 -7.310 248 H PHE 39 HN PHE 39 -1.602 -7.707 -7.707 249 HA PHE 39 HA PHE 39 -3.347 -7.667 -7.667 250 1HB PHE 39 HB2 PHE 39 -3.204 -9.940 -9.940 251 2HB PHE 39 HB1 PHE 39 -3.954 -9.005 -9.005 252 HD1 PHE 39 HD1 PHE 39 -6.309 -7.985 -7.985 253 HD2 PHE 39 HD2 PHE 39 -4.466 -10.930 -10.930 254 HE1 PHE 39 HE1 PHE 39 -8.528 -8.657 -8.657 255 HE2 PHE 39 HE2 PHE 39 -6.682 -11.613 -11.613 256 HZ PHE 39 HZ PHE 39 -8.731 -10.496 -10.496 257 H LYS 40 HN LYS 40 -4.960 -5.983 -5.983 258 HA LYS 40 HA LYS 40 -4.612 -4.499 -4.499 259 1HB LYS 40 HB2 LYS 40 -4.040 -3.124 -3.124 260 2HB LYS 40 HB1 LYS 40 -5.694 -3.394 -3.394 261 1HG LYS 40 HG2 LYS 40 -5.202 -2.190 -2.190 262 2HG LYS 40 HG1 LYS 40 -5.063 -1.181 -1.181 263 1HD LYS 40 HD2 LYS 40 -7.384 -1.560 -1.560 264 2HD LYS 40 HD1 LYS 40 -7.630 -2.730 -2.730 265 1HE LYS 40 HE2 LYS 40 -7.328 -1.004 -1.004 266 2HE LYS 40 HE1 LYS 40 -6.936 0.239 0.239 267 1HZ LYS 40 HZ3 LYS 40 -9.141 -0.090 -0.090 268 2HZ LYS 40 HZ2 LYS 40 -9.508 -1.219 -1.219 269 3HZ LYS 40 HZ1 LYS 40 -9.196 0.400 0.400 270 H VAL 41 HN VAL 41 -6.287 -5.168 -5.168 271 HA VAL 41 HA VAL 41 -8.467 -6.554 -6.554 272 HB VAL 41 HB VAL 41 -8.227 -5.878 -5.878 273 1HG1 VAL 41 HG11 VAL 41 -9.587 -8.145 -8.145 274 2HG1 VAL 41 HG13 VAL 41 -9.611 -7.988 -7.988 275 3HG1 VAL 41 HG12 VAL 41 -10.439 -6.751 -6.751 276 1HG2 VAL 41 HG21 VAL 41 -6.991 -8.256 -8.256 277 2HG2 VAL 41 HG23 VAL 41 -6.068 -6.974 -6.974 278 3HG2 VAL 41 HG22 VAL 41 -7.094 -8.120 -8.120 279 H GLY 42 HN GLY 42 -10.342 -5.562 -5.562 280 1HA GLY 42 HA2 GLY 42 -11.970 -3.834 -3.834 281 2HA GLY 42 HA1 GLY 42 -10.587 -2.707 -2.707 282 H HIS 43 HN HIS 43 -9.219 -4.707 -4.707 283 HA HIS 43 HA HIS 43 -10.858 -3.919 -3.919 284 1HB HIS 43 HB2 HIS 43 -7.859 -3.358 -3.358 285 2HB HIS 43 HB1 HIS 43 -8.570 -3.635 -3.635 286 HD1 HIS 43 HD1 HIS 43 -10.861 -1.974 -1.974 287 HD2 HIS 43 HD2 HIS 43 -7.582 -0.648 -0.648 288 HE1 HIS 43 HE1 HIS 43 -10.806 0.546 0.546 289 HE2 HIS 43 HE2 HIS 43 -8.827 1.312 1.312 290 H GLY 44 HN GLY 44 -7.587 -5.561 -5.561 291 1HA GLY 44 HA2 GLY 44 -8.384 -8.092 -8.092 292 2HA GLY 44 HA1 GLY 44 -8.295 -7.286 -7.286 293 H LEU 45 HN LEU 45 -6.425 -8.722 -8.722 294 HA LEU 45 HA LEU 45 -4.047 -8.593 -8.593 295 1HB LEU 45 HB2 LEU 45 -4.823 -10.408 -10.408 296 2HB LEU 45 HB1 LEU 45 -4.542 -9.216 -9.216 297 HG LEU 45 HG LEU 45 -2.075 -9.169 -9.169 298 1HD1 LEU 45 HD11 LEU 45 -2.869 -11.625 -11.625 299 2HD1 LEU 45 HD13 LEU 45 -1.191 -11.100 -11.100 300 3HD1 LEU 45 HD12 LEU 45 -2.235 -10.052 -10.052 301 1HD2 LEU 45 HD21 LEU 45 -2.899 -10.469 -10.469 302 2HD2 LEU 45 HD23 LEU 45 -1.556 -11.329 -11.329 303 3HD2 LEU 45 HD22 LEU 45 -3.251 -11.883 -11.883 304 H ALA 46 HN ALA 46 -2.138 -7.113 -7.113 305 HA ALA 46 HA ALA 46 -2.771 -4.908 -4.908 306 1HB ALA 46 HB3 ALA 46 -3.685 -4.318 -4.318 307 2HB ALA 46 HB2 ALA 46 -2.061 -4.613 -4.613 308 3HB ALA 46 HB1 ALA 46 -2.315 -3.256 -3.256 309 H CYS 47 HN CYS 47 -0.482 -3.290 -3.290 310 HA CYS 47 HA CYS 47 1.701 -5.288 -5.288 311 1HB CYS 47 HB2 CYS 47 1.556 -4.854 -4.854 312 2HB CYS 47 HB1 CYS 47 1.176 -3.146 -3.146 313 H TRP 48 HN TRP 48 3.538 -4.163 -4.163 314 HA TRP 48 HA TRP 48 2.485 -1.835 -1.835 315 1HB TRP 48 HB2 TRP 48 2.940 -3.749 -3.749 316 2HB TRP 48 HB1 TRP 48 4.579 -3.919 -3.919 317 HD1 TRP 48 HD1 TRP 48 6.464 -2.088 -2.088 318 HE1 TRP 48 HE1 TRP 48 6.563 -0.412 -0.412 319 HE3 TRP 48 HE3 TRP 48 1.593 -2.377 -2.377 320 HZ2 TRP 48 HZ2 TRP 48 4.791 0.567 0.567 321 HZ3 TRP 48 HZ3 TRP 48 0.844 -1.058 -1.058 322 HH2 TRP 48 HH2 TRP 48 2.423 0.405 0.405 323 H CYS 49 HN CYS 49 4.078 -0.041 -0.041 324 HA CYS 49 HA CYS 49 6.547 -0.384 -0.384 325 1HB CYS 49 HB2 CYS 49 4.509 1.834 1.834 326 2HB CYS 49 HB1 CYS 49 6.274 2.069 2.069 327 H ASN 50 HN ASN 50 8.075 1.025 1.025 328 HA ASN 50 HA ASN 50 7.133 2.616 2.616 329 1HB ASN 50 HB2 ASN 50 9.334 0.622 0.622 330 2HB ASN 50 HB1 ASN 50 10.022 2.235 2.235 331 1HD2 ASN 50 HD22 ASN 50 8.975 2.212 2.212 332 2HD2 ASN 50 HD21 ASN 50 9.902 2.976 2.976 333 H ALA 51 HN ALA 51 7.719 4.755 4.755 334 HA ALA 51 HA ALA 51 8.511 6.597 6.597 335 1HB ALA 51 HB3 ALA 51 10.793 5.648 5.648 336 2HB ALA 51 HB2 ALA 51 10.780 5.153 5.153 337 3HB ALA 51 HB1 ALA 51 10.739 6.899 6.899 338 H LEU 52 HN LEU 52 6.372 6.214 6.214 339 HA LEU 52 HA LEU 52 6.967 6.496 6.496 340 1HB LEU 52 HB2 LEU 52 4.340 6.138 6.138 341 2HB LEU 52 HB1 LEU 52 4.352 6.806 6.806 342 HG LEU 52 HG LEU 52 5.616 4.119 4.119 343 1HD1 LEU 52 HD11 LEU 52 2.787 4.745 4.745 344 2HD1 LEU 52 HD13 LEU 52 3.533 3.108 3.108 345 3HD1 LEU 52 HD12 LEU 52 3.204 3.979 3.979 346 1HD2 LEU 52 HD22 LEU 52 6.383 5.226 5.226 347 2HD2 LEU 52 HD21 LEU 52 5.599 3.631 3.631 348 3HD2 LEU 52 HD23 LEU 52 4.695 5.127 5.127 349 HA PRO 53 HA PRO 53 6.614 10.803 10.803 350 1HB PRO 53 HB2 PRO 53 6.721 12.028 12.028 351 2HB PRO 53 HB1 PRO 53 8.150 11.245 11.245 352 1HG PRO 53 HG1 PRO 53 6.260 10.059 10.059 353 2HG PRO 53 HG2 PRO 53 8.070 10.049 10.049 354 1HD PRO 53 HD1 PRO 53 6.483 7.919 7.919 355 2HD PRO 53 HD2 PRO 53 8.099 8.272 8.272 356 H ASP 54 HN ASP 54 5.200 12.734 12.734 357 HA ASP 54 HA ASP 54 2.602 12.077 12.077 358 1HB ASP 54 HB2 ASP 54 3.812 14.666 14.666 359 2HB ASP 54 HB1 ASP 54 2.173 14.562 14.562 360 H ASN 55 HN ASN 55 4.076 12.115 12.115 361 HA ASN 55 HA ASN 55 1.669 12.975 12.975 362 1HB ASN 55 HB2 ASN 55 3.063 12.642 12.642 363 2HB ASN 55 HB1 ASN 55 3.756 13.817 13.817 364 1HD2 ASN 55 HD22 ASN 55 5.767 10.279 10.279 365 2HD2 ASN 55 HD21 ASN 55 4.102 10.436 10.436 366 H VAL 56 HN VAL 56 2.255 10.222 10.222 367 HA VAL 56 HA VAL 56 1.217 8.514 8.514 368 HB VAL 56 HB VAL 56 2.449 7.592 7.592 369 1HG1 VAL 56 HG12 VAL 56 1.760 6.253 6.253 370 2HG1 VAL 56 HG11 VAL 56 2.682 5.448 5.448 371 3HG1 VAL 56 HG13 VAL 56 0.982 5.950 5.950 372 1HG2 VAL 56 HG21 VAL 56 3.874 8.120 8.120 373 2HG2 VAL 56 HG23 VAL 56 4.195 8.924 8.924 374 3HG2 VAL 56 HG22 VAL 56 4.574 7.205 7.205 375 H GLY 57 HN GLY 57 -0.835 7.452 7.452 376 1HA GLY 57 HA2 GLY 57 -1.977 8.410 8.410 377 2HA GLY 57 HA1 GLY 57 -2.909 8.235 8.235 378 H ILE 58 HN ILE 58 -3.263 6.599 6.599 379 HA ILE 58 HA ILE 58 -2.406 3.985 3.985 380 HB ILE 58 HB ILE 58 -1.335 3.613 3.613 381 1HG1 ILE 58 HG12 ILE 58 -1.285 6.694 6.694 382 2HG1 ILE 58 HG11 ILE 58 -2.303 5.596 5.596 383 1HG2 ILE 58 HG21 ILE 58 -0.127 4.102 4.102 384 2HG2 ILE 58 HG23 ILE 58 0.175 5.762 5.762 385 3HG2 ILE 58 HG22 ILE 58 0.812 4.325 4.325 386 1HD1 ILE 58 HD12 ILE 58 -0.194 4.424 4.424 387 2HD1 ILE 58 HD11 ILE 58 0.781 5.681 5.681 388 3HD1 ILE 58 HD13 ILE 58 -0.322 6.155 6.155 389 H ILE 59 HN ILE 59 -3.006 3.207 3.207 390 HA ILE 59 HA ILE 59 -5.799 3.143 3.143 391 HB ILE 59 HB ILE 59 -4.392 2.394 2.394 392 1HG1 ILE 59 HG12 ILE 59 -3.133 1.285 1.285 393 2HG1 ILE 59 HG11 ILE 59 -4.060 0.166 0.166 394 1HG2 ILE 59 HG21 ILE 59 -6.998 1.572 1.572 395 2HG2 ILE 59 HG23 ILE 59 -6.346 0.728 0.728 396 3HG2 ILE 59 HG22 ILE 59 -6.867 2.449 2.449 397 1HD1 ILE 59 HD11 ILE 59 -5.256 1.044 1.044 398 2HD1 ILE 59 HD13 ILE 59 -4.004 -0.247 -0.247 399 3HD1 ILE 59 HD12 ILE 59 -5.577 -0.424 -0.424 400 H VAL 60 HN VAL 60 -7.265 4.570 4.570 401 HA VAL 60 HA VAL 60 -6.457 6.722 6.722 402 HB VAL 60 HB VAL 60 -6.210 6.739 6.739 403 1HG1 VAL 60 HG12 VAL 60 -8.676 6.870 6.870 404 2HG1 VAL 60 HG11 VAL 60 -8.695 8.460 8.460 405 3HG1 VAL 60 HG13 VAL 60 -7.766 8.263 8.263 406 1HG2 VAL 60 HG23 VAL 60 -4.940 8.060 8.060 407 2HG2 VAL 60 HG22 VAL 60 -5.607 9.091 9.091 408 3HG2 VAL 60 HG21 VAL 60 -6.370 9.123 9.123 409 H GLU 61 HN GLU 61 -8.560 8.154 8.154 410 HA GLU 61 HA GLU 61 -10.624 8.489 8.489 411 1HB GLU 61 HB2 GLU 61 -11.015 7.863 7.863 412 2HB GLU 61 HB1 GLU 61 -11.249 6.167 6.167 413 1HG GLU 61 HG2 GLU 61 -13.419 7.190 7.190 414 2HG GLU 61 HG1 GLU 61 -13.285 6.841 6.841 415 H GLY 62 HN GLY 62 -10.170 4.978 4.978 416 1HA GLY 62 HA2 GLY 62 -10.548 4.112 4.112 417 2HA GLY 62 HA1 GLY 62 -12.263 4.513 4.513 418 H GLU 63 HN GLU 63 -12.788 3.913 3.913 419 HA GLU 63 HA GLU 63 -11.329 1.933 1.933 420 1HB GLU 63 HB2 GLU 63 -12.427 0.427 0.427 421 2HB GLU 63 HB1 GLU 63 -13.986 1.309 1.309 422 1HG GLU 63 HG2 GLU 63 -14.136 0.400 0.400 423 2HG GLU 63 HG1 GLU 63 -12.594 -0.496 -0.496 424 H LYS 64 HN LYS 64 -12.446 1.960 1.960 425 HA LYS 64 HA LYS 64 -14.926 2.647 2.647 426 1HB LYS 64 HB2 LYS 64 -14.008 5.125 5.125 427 2HB LYS 64 HB1 LYS 64 -13.074 4.920 4.920 428 1HG LYS 64 HG2 LYS 64 -15.232 4.599 4.599 429 2HG LYS 64 HG1 LYS 64 -16.153 4.640 4.640 430 1HD LYS 64 HD2 LYS 64 -14.524 6.975 6.975 431 2HD LYS 64 HD1 LYS 64 -16.298 6.752 6.752 432 1HE LYS 64 HE2 LYS 64 -14.695 7.313 7.313 433 2HE LYS 64 HE1 LYS 64 -15.841 8.419 8.419 434 1HZ LYS 64 HZ2 LYS 64 -16.539 5.833 5.833 435 2HZ LYS 64 HZ1 LYS 64 -16.814 7.385 7.385 436 3HZ LYS 64 HZ3 LYS 64 -17.619 6.884 6.884 437 H CYS 65 HN CYS 65 -14.395 2.952 2.952 438 HA CYS 65 HA CYS 65 -11.789 2.599 2.599 439 1HB CYS 65 HB2 CYS 65 -12.158 0.122 0.122 440 2HB CYS 65 HB1 CYS 65 -13.693 0.195 0.195 441 H HIS 66 HN HIS 66 -12.051 3.100 3.100 442 HA HIS 66 HA HIS 66 -14.649 3.265 3.265 443 1HB HIS 66 HB2 HIS 66 -14.694 5.745 5.745 444 2HB HIS 66 HB1 HIS 66 -14.966 5.390 5.390 445 HD1 HIS 66 HD1 HIS 66 -12.857 5.801 5.801 446 HD2 HIS 66 HD2 HIS 66 -12.558 7.497 7.497 447 HE1 HIS 66 HE1 HIS 66 -11.087 7.603 7.603 448 HE2 HIS 66 HE2 HIS 66 -10.938 8.605 8.605 449 H SER 67 HN SER 67 -13.997 4.860 4.860 450 HA SER 67 HA SER 67 -11.412 4.680 4.680 451 1HB SER 67 HB2 SER 67 -13.407 2.475 2.475 452 2HB SER 67 HB1 SER 67 -11.927 2.945 2.945 453 HG SER 67 HG SER 67 -11.681 2.256 2.256 454 1HN NH2 68 H1 NH2 68 -13.403 6.292 6.292 455 2HN NH2 68 H2 NH2 68 -11.982 5.305 5.305 Start of MODEL 19 1 1H VAL 1 HT3 VAL 1 6.940 12.090 12.090 2 2H VAL 1 HT2 VAL 1 7.312 12.667 12.667 3 3H VAL 1 HT1 VAL 1 5.697 12.633 12.633 4 HA VAL 1 HA VAL 1 6.033 10.888 10.888 5 HB VAL 1 HB VAL 1 7.652 9.046 9.046 6 1HG1 VAL 1 HG11 VAL 1 8.235 10.945 10.945 7 2HG1 VAL 1 HG13 VAL 1 8.986 11.834 11.834 8 3HG1 VAL 1 HG12 VAL 1 9.681 10.269 10.269 9 1HG2 VAL 1 HG21 VAL 1 8.645 10.851 10.851 10 2HG2 VAL 1 HG23 VAL 1 7.867 9.233 9.233 11 3HG2 VAL 1 HG22 VAL 1 9.478 9.381 9.381 12 H ARG 2 HN ARG 2 5.206 8.604 8.604 13 HA ARG 2 HA ARG 2 3.864 8.375 8.375 14 1HB ARG 2 HB2 ARG 2 3.059 6.928 6.928 15 2HB ARG 2 HB1 ARG 2 2.216 6.898 6.898 16 1HG ARG 2 HG2 ARG 2 0.874 8.212 8.212 17 2HG ARG 2 HG1 ARG 2 1.796 9.460 9.460 18 1HD ARG 2 HD2 ARG 2 2.990 10.139 10.139 19 2HD ARG 2 HD1 ARG 2 2.726 8.529 8.529 20 HE ARG 2 HE ARG 2 0.649 9.192 9.192 21 1HH1 ARG 2 HH11 ARG 2 1.555 11.448 11.448 22 2HH1 ARG 2 HH12 ARG 2 0.282 12.567 12.567 23 1HH2 ARG 2 HH21 ARG 2 -0.901 10.815 10.815 24 2HH2 ARG 2 HH22 ARG 2 -1.134 12.209 12.209 25 H ASP 3 HN ASP 3 3.732 6.064 6.064 26 HA ASP 3 HA ASP 3 5.217 4.127 4.127 27 1HB ASP 3 HB2 ASP 3 5.061 4.080 4.080 28 2HB ASP 3 HB1 ASP 3 5.884 2.899 2.899 29 H GLY 4 HN GLY 4 3.443 2.540 2.540 30 1HA GLY 4 HA2 GLY 4 1.352 2.439 2.439 31 2HA GLY 4 HA1 GLY 4 0.915 3.366 3.366 32 H TYR 5 HN TYR 5 -0.481 1.251 1.251 33 HA TYR 5 HA TYR 5 1.058 -0.771 -0.771 34 1HB TYR 5 HB2 TYR 5 -1.855 -0.377 -0.377 35 2HB TYR 5 HB1 TYR 5 -1.513 -1.358 -1.358 36 HD1 TYR 5 HD1 TYR 5 -0.116 -3.439 -3.439 37 HD2 TYR 5 HD2 TYR 5 -1.563 -1.230 -1.230 38 HE1 TYR 5 HE1 TYR 5 0.077 -5.458 -5.458 39 HE2 TYR 5 HE2 TYR 5 -1.364 -3.252 -3.252 40 HH TYR 5 HH TYR 5 -1.265 -6.269 -6.269 41 H ILE 6 HN ILE 6 0.886 -0.737 -0.737 42 HA ILE 6 HA ILE 6 0.019 1.892 1.892 43 HB ILE 6 HB ILE 6 2.338 1.287 1.287 44 1HG1 ILE 6 HG12 ILE 6 0.374 1.584 1.584 45 2HG1 ILE 6 HG11 ILE 6 1.089 2.884 2.884 46 1HG2 ILE 6 HG23 ILE 6 1.036 -1.050 -1.050 47 2HG2 ILE 6 HG22 ILE 6 2.730 -0.487 -0.487 48 3HG2 ILE 6 HG21 ILE 6 2.228 -1.114 -1.114 49 1HD1 ILE 6 HD12 ILE 6 3.400 2.157 2.157 50 2HD1 ILE 6 HD11 ILE 6 2.531 1.062 1.062 51 3HD1 ILE 6 HD13 ILE 6 2.273 2.841 2.841 52 H ALA 7 HN ALA 7 -1.460 2.038 2.038 53 HA ALA 7 HA ALA 7 -2.978 -0.116 -0.116 54 1HB ALA 7 HB1 ALA 7 -4.110 2.183 2.183 55 2HB ALA 7 HB3 ALA 7 -5.099 1.520 1.520 56 3HB ALA 7 HB2 ALA 7 -4.623 0.449 0.449 57 H GLN 8 HN GLN 8 -4.511 1.212 1.212 58 HA GLN 8 HA GLN 8 -2.750 2.850 2.850 59 1HB GLN 8 HB2 GLN 8 -5.628 1.811 1.811 60 2HB GLN 8 HB1 GLN 8 -4.584 2.563 2.563 61 1HG GLN 8 HG2 GLN 8 -3.015 0.666 0.666 62 2HG GLN 8 HG1 GLN 8 -3.896 -0.076 -0.076 63 1HE2 GLN 8 HE21 GLN 8 -5.967 -1.908 -1.908 64 2HE2 GLN 8 HE22 GLN 8 -5.222 -1.772 -1.772 65 HA PRO 9 HA PRO 9 -4.157 6.418 6.418 66 1HB PRO 9 HB2 PRO 9 -5.024 7.533 7.533 67 2HB PRO 9 HB1 PRO 9 -3.966 8.331 8.331 68 1HG PRO 9 HG1 PRO 9 -2.837 7.083 7.083 69 2HG PRO 9 HG2 PRO 9 -2.138 6.795 6.795 70 1HD PRO 9 HD1 PRO 9 -4.026 4.985 4.985 71 2HD PRO 9 HD2 PRO 9 -2.562 4.571 4.571 72 H GLU 10 HN GLU 10 -6.846 4.967 4.967 73 HA GLU 10 HA GLU 10 -8.695 6.966 6.966 74 1HB GLU 10 HB2 GLU 10 -9.316 4.540 4.540 75 2HB GLU 10 HB1 GLU 10 -10.422 5.865 5.865 76 1HG GLU 10 HG2 GLU 10 -7.850 6.281 6.281 77 2HG GLU 10 HG1 GLU 10 -9.473 5.911 5.911 78 H ASN 11 HN ASN 11 -7.000 4.625 4.625 79 HA ASN 11 HA ASN 11 -7.190 3.586 3.586 80 1HB ASN 11 HB2 ASN 11 -8.701 5.394 5.394 81 2HB ASN 11 HB1 ASN 11 -10.118 4.447 4.447 82 1HD2 ASN 11 HD21 ASN 11 -10.170 3.072 3.072 83 2HD2 ASN 11 HD22 ASN 11 -11.065 3.684 3.684 84 H CYS 12 HN CYS 12 -7.001 2.033 2.033 85 HA CYS 12 HA CYS 12 -8.870 -0.201 -0.201 86 1HB CYS 12 HB2 CYS 12 -8.133 0.895 0.895 87 2HB CYS 12 HB1 CYS 12 -8.154 -0.873 -0.873 88 H VAL 13 HN VAL 13 -7.411 -2.082 -2.082 89 HA VAL 13 HA VAL 13 -4.839 -1.212 -1.212 90 HB VAL 13 HB VAL 13 -4.319 -3.755 -3.755 91 1HG1 VAL 13 HG11 VAL 13 -6.216 -2.037 -2.037 92 2HG1 VAL 13 HG13 VAL 13 -5.435 -3.572 -3.572 93 3HG1 VAL 13 HG12 VAL 13 -4.419 -2.157 -2.157 94 1HG2 VAL 13 HG21 VAL 13 -6.371 -4.480 -4.480 95 2HG2 VAL 13 HG23 VAL 13 -6.263 -5.143 -5.143 96 3HG2 VAL 13 HG22 VAL 13 -7.411 -3.807 -3.807 97 H TYR 14 HN TYR 14 -2.773 -2.327 -2.327 98 HA TYR 14 HA TYR 14 -2.679 -2.439 -2.439 99 1HB TYR 14 HB2 TYR 14 -1.034 -0.855 -0.855 100 2HB TYR 14 HB1 TYR 14 -0.024 -2.142 -2.142 101 HD1 TYR 14 HD2 TYR 14 -0.713 -2.400 -2.400 102 HD2 TYR 14 HD1 TYR 14 -0.522 1.151 1.151 103 HE1 TYR 14 HE2 TYR 14 -0.301 -1.052 -1.052 104 HE2 TYR 14 HE1 TYR 14 -0.123 2.504 2.504 105 HH TYR 14 HH TYR 14 0.084 1.060 1.060 106 H HIS 15 HN HIS 15 -1.977 -4.754 -4.754 107 HA HIS 15 HA HIS 15 -2.340 -6.132 -6.132 108 1HB HIS 15 HB2 HIS 15 -2.341 -7.127 -7.127 109 2HB HIS 15 HB1 HIS 15 -2.493 -8.203 -8.203 110 HD1 HIS 15 HD1 HIS 15 -4.413 -5.118 -5.118 111 HD2 HIS 15 HD2 HIS 15 -4.967 -8.755 -8.755 112 HE1 HIS 15 HE1 HIS 15 -6.889 -5.341 -5.341 113 HE2 HIS 15 HE2 HIS 15 -7.177 -7.540 -7.540 114 H CYS 16 HN CYS 16 -0.712 -8.504 -8.504 115 HA CYS 16 HA CYS 16 1.926 -7.562 -7.562 116 1HB CYS 16 HB2 CYS 16 1.513 -7.653 -7.653 117 2HB CYS 16 HB1 CYS 16 0.580 -9.162 -9.162 118 H PHE 17 HN PHE 17 3.027 -9.809 -9.809 119 HA PHE 17 HA PHE 17 1.065 -11.595 -11.595 120 1HB PHE 17 HB2 PHE 17 4.007 -11.101 -11.101 121 2HB PHE 17 HB1 PHE 17 2.854 -12.243 -12.243 122 HD1 PHE 17 HD1 PHE 17 0.356 -10.381 -10.381 123 HD2 PHE 17 HD2 PHE 17 4.516 -9.689 -9.689 124 HE1 PHE 17 HE1 PHE 17 -0.277 -8.622 -8.622 125 HE2 PHE 17 HE2 PHE 17 3.861 -7.893 -7.893 126 HZ PHE 17 HZ PHE 17 1.464 -7.349 -7.349 127 HA PRO 18 HA PRO 18 2.464 -12.617 -12.617 128 1HB PRO 18 HB2 PRO 18 1.651 -15.489 -15.489 129 2HB PRO 18 HB1 PRO 18 1.416 -14.661 -14.661 130 1HG PRO 18 HG1 PRO 18 -0.618 -14.686 -14.686 131 2HG PRO 18 HG2 PRO 18 -0.223 -13.134 -13.134 132 1HD PRO 18 HD1 PRO 18 0.459 -13.947 -13.947 133 2HD PRO 18 HD2 PRO 18 0.070 -12.318 -12.318 134 H GLY 19 HN GLY 19 4.689 -12.259 -12.259 135 1HA GLY 19 HA2 GLY 19 6.307 -14.148 -14.148 136 2HA GLY 19 HA1 GLY 19 6.644 -13.926 -13.926 137 H SER 20 HN SER 20 8.640 -12.563 -12.563 138 HA SER 20 HA SER 20 7.794 -10.082 -10.082 139 1HB SER 20 HB2 SER 20 10.591 -10.695 -10.695 140 2HB SER 20 HB1 SER 20 10.148 -9.678 -9.678 141 HG SER 20 HG SER 20 10.962 -11.692 -11.692 142 H SER 21 HN SER 21 8.906 -11.397 -11.397 143 HA SER 21 HA SER 21 9.777 -9.478 -9.478 144 1HB SER 21 HB2 SER 21 7.874 -11.584 -11.584 145 2HB SER 21 HB1 SER 21 9.483 -11.041 -11.041 146 HG SER 21 HG SER 21 9.672 -13.033 -13.033 147 H GLY 22 HN GLY 22 6.200 -10.249 -10.249 148 1HA GLY 22 HA2 GLY 22 5.731 -8.457 -8.457 149 2HA GLY 22 HA1 GLY 22 4.521 -9.188 -9.188 150 H CYS 23 HN CYS 23 5.577 -8.135 -8.135 151 HA CYS 23 HA CYS 23 4.310 -5.571 -5.571 152 1HB CYS 23 HB2 CYS 23 4.024 -6.924 -6.924 153 2HB CYS 23 HB1 CYS 23 5.793 -7.020 -7.020 154 H ASP 24 HN ASP 24 7.682 -6.815 -6.815 155 HA ASP 24 HA ASP 24 8.882 -4.371 -4.371 156 1HB ASP 24 HB2 ASP 24 9.978 -6.639 -6.639 157 2HB ASP 24 HB1 ASP 24 10.093 -6.799 -6.799 158 H THR 25 HN THR 25 8.167 -6.086 -6.086 159 HA THR 25 HA THR 25 9.337 -4.232 -4.232 160 HB THR 25 HB THR 25 6.784 -5.806 -5.806 161 HG1 THR 25 HG1 THR 25 8.372 -7.237 -7.237 162 1HG2 THR 25 HG21 THR 25 8.992 -4.768 -4.768 163 2HG2 THR 25 HG23 THR 25 7.584 -5.782 -5.782 164 3HG2 THR 25 HG22 THR 25 7.318 -4.114 -4.114 165 H LEU 26 HN LEU 26 5.910 -4.347 -4.347 166 HA LEU 26 HA LEU 26 5.054 -2.120 -2.120 167 1HB LEU 26 HB2 LEU 26 3.961 -3.419 -3.419 168 2HB LEU 26 HB1 LEU 26 3.113 -2.087 -2.087 169 HG LEU 26 HG LEU 26 3.874 -4.716 -4.716 170 1HD1 LEU 26 HD13 LEU 26 1.242 -4.042 -4.042 171 2HD1 LEU 26 HD12 LEU 26 1.518 -5.461 -5.461 172 3HD1 LEU 26 HD11 LEU 26 2.450 -5.296 -5.296 173 1HD2 LEU 26 HD23 LEU 26 1.864 -2.482 -2.482 174 2HD2 LEU 26 HD22 LEU 26 3.409 -2.855 -2.855 175 3HD2 LEU 26 HD21 LEU 26 2.060 -4.042 -4.042 176 H CYS 27 HN CYS 27 6.256 -2.570 -2.570 177 HA CYS 27 HA CYS 27 5.816 0.002 0.002 178 1HB CYS 27 HB2 CYS 27 6.491 -2.124 -2.124 179 2HB CYS 27 HB1 CYS 27 8.179 -1.787 -1.787 180 H LYS 28 HN LYS 28 8.617 -1.453 -1.453 181 HA LYS 28 HA LYS 28 10.252 0.845 0.845 182 1HB LYS 28 HB2 LYS 28 10.259 -1.548 -1.548 183 2HB LYS 28 HB1 LYS 28 11.427 -0.197 -0.197 184 1HG LYS 28 HG2 LYS 28 12.368 -0.569 -0.569 185 2HG LYS 28 HG1 LYS 28 11.136 -1.811 -1.811 186 1HD LYS 28 HD2 LYS 28 13.288 -2.871 -2.871 187 2HD LYS 28 HD1 LYS 28 12.006 -3.321 -3.321 188 1HE LYS 28 HE2 LYS 28 14.236 -2.887 -2.887 189 2HE LYS 28 HE1 LYS 28 12.948 -1.776 -1.776 190 1HZ LYS 28 HZ1 LYS 28 14.971 -1.121 -1.121 191 2HZ LYS 28 HZ3 LYS 28 15.009 -0.641 -0.641 192 3HZ LYS 28 HZ2 LYS 28 13.773 -0.081 -0.081 193 H GLU 29 HN GLU 29 7.941 -0.263 -0.263 194 HA GLU 29 HA GLU 29 8.819 1.830 1.830 195 1HB GLU 29 HB2 GLU 29 7.027 1.233 1.233 196 2HB GLU 29 HB1 GLU 29 7.879 -0.233 -0.233 197 1HG GLU 29 HG2 GLU 29 6.027 -0.544 -0.544 198 2HG GLU 29 HG1 GLU 29 5.113 0.808 0.808 199 H LYS 30 HN LYS 30 6.442 1.702 1.702 200 HA LYS 30 HA LYS 30 5.313 4.260 4.260 201 1HB LYS 30 HB2 LYS 30 4.889 2.325 2.325 202 2HB LYS 30 HB1 LYS 30 4.538 4.057 4.057 203 1HG LYS 30 HG2 LYS 30 3.433 2.700 2.700 204 2HG LYS 30 HG1 LYS 30 2.577 2.552 2.552 205 1HD LYS 30 HD2 LYS 30 2.094 4.856 4.856 206 2HD LYS 30 HD1 LYS 30 3.418 5.346 5.346 207 1HE LYS 30 HE2 LYS 30 0.777 4.010 4.010 208 2HE LYS 30 HE1 LYS 30 1.247 5.743 5.743 209 1HZ LYS 30 HZ3 LYS 30 3.096 5.032 5.032 210 2HZ LYS 30 HZ2 LYS 30 2.647 3.405 3.405 211 3HZ LYS 30 HZ1 LYS 30 1.614 4.480 4.480 212 H GLY 31 HN GLY 31 7.410 3.103 3.103 213 1HA GLY 31 HA2 GLY 31 9.530 4.281 4.281 214 2HA GLY 31 HA1 GLY 31 8.593 5.823 5.823 215 H GLY 32 HN GLY 32 8.251 2.648 2.648 216 1HA GLY 32 HA2 GLY 32 8.818 4.118 4.118 217 2HA GLY 32 HA1 GLY 32 7.903 2.561 2.561 218 H THR 33 HN THR 33 10.600 3.309 3.309 219 HA THR 33 HA THR 33 12.521 2.048 2.048 220 HB THR 33 HB THR 33 14.109 3.062 3.062 221 HG1 THR 33 HG1 THR 33 12.600 3.397 3.397 222 1HG2 THR 33 HG21 THR 33 12.204 4.883 4.883 223 2HG2 THR 33 HG23 THR 33 13.820 5.350 5.350 224 3HG2 THR 33 HG22 THR 33 13.685 4.070 4.070 225 H SER 34 HN SER 34 10.379 0.849 0.849 226 HA SER 34 HA SER 34 11.869 -1.493 -1.493 227 1HB SER 34 HB2 SER 34 11.203 -0.174 -0.174 228 2HB SER 34 HB1 SER 34 11.739 -1.879 -1.879 229 HG SER 34 HG SER 34 13.391 -0.060 -0.060 230 H GLY 35 HN GLY 35 10.055 -3.187 -3.187 231 1HA GLY 35 HA2 GLY 35 7.564 -2.183 -2.183 232 2HA GLY 35 HA1 GLY 35 7.803 -2.585 -2.585 233 H HIS 36 HN HIS 36 6.163 -4.341 -4.341 234 HA HIS 36 HA HIS 36 7.742 -6.705 -6.705 235 1HB HIS 36 HB2 HIS 36 6.291 -5.836 -5.836 236 2HB HIS 36 HB1 HIS 36 7.149 -7.386 -7.386 237 HD1 HIS 36 HD1 HIS 36 7.662 -3.899 -3.899 238 HD2 HIS 36 HD2 HIS 36 10.106 -7.048 -7.048 239 HE1 HIS 36 HE1 HIS 36 10.045 -3.330 -3.330 240 HE2 HIS 36 HE2 HIS 36 11.484 -5.237 -5.237 241 H CYS 37 HN CYS 37 6.005 -8.488 -8.488 242 HA CYS 37 HA CYS 37 3.648 -7.400 -7.400 243 1HB CYS 37 HB2 CYS 37 5.004 -9.344 -9.344 244 2HB CYS 37 HB1 CYS 37 4.586 -10.282 -10.282 245 H GLY 38 HN GLY 38 1.331 -8.028 -8.028 246 1HA GLY 38 HA2 GLY 38 1.226 -9.423 -9.423 247 2HA GLY 38 HA1 GLY 38 1.237 -7.628 -7.628 248 H PHE 39 HN PHE 39 -1.080 -8.427 -8.427 249 HA PHE 39 HA PHE 39 -2.920 -8.248 -8.248 250 1HB PHE 39 HB2 PHE 39 -2.749 -10.556 -10.556 251 2HB PHE 39 HB1 PHE 39 -3.570 -9.609 -9.609 252 HD1 PHE 39 HD2 PHE 39 -5.921 -8.828 -8.828 253 HD2 PHE 39 HD1 PHE 39 -3.846 -11.285 -11.285 254 HE1 PHE 39 HE2 PHE 39 -8.085 -9.538 -9.538 255 HE2 PHE 39 HE1 PHE 39 -6.005 -11.980 -11.980 256 HZ PHE 39 HZ PHE 39 -8.132 -11.111 -11.111 257 H LYS 40 HN LYS 40 -4.512 -6.597 -6.597 258 HA LYS 40 HA LYS 40 -4.098 -5.213 -5.213 259 1HB LYS 40 HB2 LYS 40 -3.344 -3.655 -3.655 260 2HB LYS 40 HB1 LYS 40 -4.790 -4.061 -4.061 261 1HG LYS 40 HG2 LYS 40 -4.932 -1.817 -1.817 262 2HG LYS 40 HG1 LYS 40 -6.284 -2.912 -2.912 263 1HD LYS 40 HD2 LYS 40 -5.221 -3.378 -3.378 264 2HD LYS 40 HD1 LYS 40 -3.822 -2.350 -2.350 265 1HE LYS 40 HE2 LYS 40 -5.406 -1.171 -1.171 266 2HE LYS 40 HE1 LYS 40 -5.316 -0.333 -0.333 267 1HZ LYS 40 HZ1 LYS 40 -7.416 -2.295 -2.295 268 2HZ LYS 40 HZ3 LYS 40 -7.575 -0.607 -0.607 269 3HZ LYS 40 HZ2 LYS 40 -7.366 -1.334 -1.334 270 H VAL 41 HN VAL 41 -5.809 -6.142 -6.142 271 HA VAL 41 HA VAL 41 -8.068 -7.097 -7.097 272 HB VAL 41 HB VAL 41 -8.145 -6.623 -6.623 273 1HG1 VAL 41 HG13 VAL 41 -9.124 -8.872 -8.872 274 2HG1 VAL 41 HG12 VAL 41 -9.390 -8.811 -8.811 275 3HG1 VAL 41 HG11 VAL 41 -10.150 -7.572 -7.572 276 1HG2 VAL 41 HG21 VAL 41 -6.460 -8.794 -8.794 277 2HG2 VAL 41 HG23 VAL 41 -5.866 -7.519 -7.519 278 3HG2 VAL 41 HG22 VAL 41 -6.944 -8.817 -8.817 279 H GLY 42 HN GLY 42 -10.128 -6.064 -6.064 280 1HA GLY 42 HA2 GLY 42 -11.537 -4.210 -4.210 281 2HA GLY 42 HA1 GLY 42 -10.058 -3.180 -3.180 282 H HIS 43 HN HIS 43 -8.720 -4.870 -4.870 283 HA HIS 43 HA HIS 43 -10.341 -4.049 -4.049 284 1HB HIS 43 HB2 HIS 43 -7.352 -3.593 -3.593 285 2HB HIS 43 HB1 HIS 43 -8.015 -3.726 -3.726 286 HD1 HIS 43 HD1 HIS 43 -9.562 -1.834 -1.834 287 HD2 HIS 43 HD2 HIS 43 -7.898 -1.081 -1.081 288 HE1 HIS 43 HE1 HIS 43 -9.792 0.646 0.646 289 HE2 HIS 43 HE2 HIS 43 -8.816 1.056 1.056 290 H GLY 44 HN GLY 44 -7.141 -5.817 -5.817 291 1HA GLY 44 HA2 GLY 44 -7.989 -8.302 -8.302 292 2HA GLY 44 HA1 GLY 44 -7.963 -7.585 -7.585 293 H LEU 45 HN LEU 45 -6.135 -8.861 -8.861 294 HA LEU 45 HA LEU 45 -3.672 -8.897 -8.897 295 1HB LEU 45 HB2 LEU 45 -4.471 -10.563 -10.563 296 2HB LEU 45 HB1 LEU 45 -4.474 -9.235 -9.235 297 HG LEU 45 HG LEU 45 -1.950 -9.052 -9.052 298 1HD1 LEU 45 HD11 LEU 45 -1.662 -10.174 -10.174 299 2HD1 LEU 45 HD13 LEU 45 -2.241 -11.732 -11.732 300 3HD1 LEU 45 HD12 LEU 45 -0.704 -10.988 -10.988 301 1HD2 LEU 45 HD23 LEU 45 -3.025 -10.232 -10.232 302 2HD2 LEU 45 HD22 LEU 45 -1.488 -11.032 -11.032 303 3HD2 LEU 45 HD21 LEU 45 -3.071 -11.763 -11.763 304 H ALA 46 HN ALA 46 -1.916 -7.279 -7.279 305 HA ALA 46 HA ALA 46 -2.550 -4.967 -4.967 306 1HB ALA 46 HB2 ALA 46 -3.550 -4.553 -4.553 307 2HB ALA 46 HB1 ALA 46 -1.929 -4.825 -4.825 308 3HB ALA 46 HB3 ALA 46 -2.204 -3.421 -3.421 309 H CYS 47 HN CYS 47 -0.298 -3.323 -3.323 310 HA CYS 47 HA CYS 47 1.879 -5.295 -5.295 311 1HB CYS 47 HB2 CYS 47 1.949 -4.930 -4.930 312 2HB CYS 47 HB1 CYS 47 1.448 -3.230 -3.230 313 H TRP 48 HN TRP 48 3.589 -4.246 -4.246 314 HA TRP 48 HA TRP 48 2.533 -1.856 -1.856 315 1HB TRP 48 HB2 TRP 48 2.898 -3.747 -3.747 316 2HB TRP 48 HB1 TRP 48 4.551 -3.977 -3.977 317 HD1 TRP 48 HD1 TRP 48 6.433 -2.054 -2.054 318 HE1 TRP 48 HE1 TRP 48 6.490 -0.215 -0.215 319 HE3 TRP 48 HE3 TRP 48 1.621 -2.473 -2.473 320 HZ2 TRP 48 HZ2 TRP 48 4.716 0.772 0.772 321 HZ3 TRP 48 HZ3 TRP 48 0.849 -1.078 -1.078 322 HH2 TRP 48 HH2 TRP 48 2.380 0.515 0.515 323 H CYS 49 HN CYS 49 4.131 -0.008 -0.008 324 HA CYS 49 HA CYS 49 6.609 -0.397 -0.397 325 1HB CYS 49 HB2 CYS 49 4.537 1.706 1.706 326 2HB CYS 49 HB1 CYS 49 6.292 1.908 1.908 327 H ASN 50 HN ASN 50 8.171 1.123 1.123 328 HA ASN 50 HA ASN 50 7.243 2.881 2.881 329 1HB ASN 50 HB2 ASN 50 9.912 1.403 1.403 330 2HB ASN 50 HB1 ASN 50 9.878 2.977 2.977 331 1HD2 ASN 50 HD21 ASN 50 9.485 1.148 1.148 332 2HD2 ASN 50 HD22 ASN 50 10.612 1.993 1.993 333 H ALA 51 HN ALA 51 7.775 5.002 5.002 334 HA ALA 51 HA ALA 51 8.423 6.882 6.882 335 1HB ALA 51 HB3 ALA 51 10.734 6.129 6.129 336 2HB ALA 51 HB2 ALA 51 10.841 5.542 5.542 337 3HB ALA 51 HB1 ALA 51 10.648 7.301 7.301 338 H LEU 52 HN LEU 52 6.376 6.314 6.314 339 HA LEU 52 HA LEU 52 6.891 6.489 6.489 340 1HB LEU 52 HB2 LEU 52 4.344 6.143 6.143 341 2HB LEU 52 HB1 LEU 52 4.252 6.760 6.760 342 HG LEU 52 HG LEU 52 5.688 4.143 4.143 343 1HD1 LEU 52 HD13 LEU 52 2.763 4.571 4.571 344 2HD1 LEU 52 HD12 LEU 52 3.624 2.992 2.992 345 3HD1 LEU 52 HD11 LEU 52 3.320 3.896 3.896 346 1HD2 LEU 52 HD23 LEU 52 6.252 5.212 5.212 347 2HD2 LEU 52 HD22 LEU 52 5.384 3.652 3.652 348 3HD2 LEU 52 HD21 LEU 52 4.508 5.205 5.205 349 HA PRO 53 HA PRO 53 6.672 10.857 10.857 350 1HB PRO 53 HB2 PRO 53 5.861 10.924 10.924 351 2HB PRO 53 HB1 PRO 53 7.029 12.026 12.026 352 1HG PRO 53 HG1 PRO 53 7.957 9.965 9.965 353 2HG PRO 53 HG2 PRO 53 8.669 10.199 10.199 354 1HD PRO 53 HD1 PRO 53 6.482 8.212 8.212 355 2HD PRO 53 HD2 PRO 53 7.938 7.955 7.955 356 H ASP 54 HN ASP 54 5.192 12.828 12.828 357 HA ASP 54 HA ASP 54 2.675 12.039 12.039 358 1HB ASP 54 HB2 ASP 54 3.746 14.785 14.785 359 2HB ASP 54 HB1 ASP 54 2.235 14.518 14.518 360 H ASN 55 HN ASN 55 3.816 12.547 12.547 361 HA ASN 55 HA ASN 55 1.202 13.289 13.289 362 1HB ASN 55 HB2 ASN 55 2.346 13.337 13.337 363 2HB ASN 55 HB1 ASN 55 3.132 14.408 14.408 364 1HD2 ASN 55 HD22 ASN 55 5.310 11.380 11.380 365 2HD2 ASN 55 HD21 ASN 55 3.667 11.677 11.677 366 H VAL 56 HN VAL 56 2.082 10.518 10.518 367 HA VAL 56 HA VAL 56 0.987 8.884 8.884 368 HB VAL 56 HB VAL 56 2.321 7.763 7.763 369 1HG1 VAL 56 HG13 VAL 56 1.686 6.666 6.666 370 2HG1 VAL 56 HG12 VAL 56 2.635 5.792 5.792 371 3HG1 VAL 56 HG11 VAL 56 0.910 6.165 6.165 372 1HG2 VAL 56 HG22 VAL 56 3.686 8.527 8.527 373 2HG2 VAL 56 HG21 VAL 56 4.033 9.226 9.226 374 3HG2 VAL 56 HG23 VAL 56 4.405 7.512 7.512 375 H GLY 57 HN GLY 57 -0.829 7.297 7.297 376 1HA GLY 57 HA2 GLY 57 -2.048 8.465 8.465 377 2HA GLY 57 HA1 GLY 57 -2.981 8.363 8.363 378 H ILE 58 HN ILE 58 -3.450 6.519 6.519 379 HA ILE 58 HA ILE 58 -2.498 3.973 3.973 380 HB ILE 58 HB ILE 58 -1.255 3.632 3.632 381 1HG1 ILE 58 HG12 ILE 58 -1.405 6.703 6.703 382 2HG1 ILE 58 HG11 ILE 58 -2.287 5.512 5.512 383 1HG2 ILE 58 HG22 ILE 58 -0.090 4.275 4.275 384 2HG2 ILE 58 HG21 ILE 58 0.086 5.936 5.936 385 3HG2 ILE 58 HG23 ILE 58 0.854 4.546 4.546 386 1HD1 ILE 58 HD11 ILE 58 -0.066 4.485 4.485 387 2HD1 ILE 58 HD13 ILE 58 0.778 5.825 5.825 388 3HD1 ILE 58 HD12 ILE 58 -0.304 6.192 6.192 389 H ILE 59 HN ILE 59 -2.943 3.117 3.117 390 HA ILE 59 HA ILE 59 -5.684 2.877 2.877 391 HB ILE 59 HB ILE 59 -4.366 2.524 2.524 392 1HG1 ILE 59 HG12 ILE 59 -2.749 1.418 1.418 393 2HG1 ILE 59 HG11 ILE 59 -3.826 0.227 0.227 394 1HG2 ILE 59 HG23 ILE 59 -6.653 1.165 1.165 395 2HG2 ILE 59 HG22 ILE 59 -6.028 0.558 0.558 396 3HG2 ILE 59 HG21 ILE 59 -6.807 2.172 2.172 397 1HD1 ILE 59 HD13 ILE 59 -5.031 0.071 0.071 398 2HD1 ILE 59 HD12 ILE 59 -3.519 0.896 0.896 399 3HD1 ILE 59 HD11 ILE 59 -3.414 -0.696 -0.696 400 H VAL 60 HN VAL 60 -7.417 3.834 3.834 401 HA VAL 60 HA VAL 60 -7.122 5.895 5.895 402 HB VAL 60 HB VAL 60 -7.024 6.479 6.479 403 1HG1 VAL 60 HG13 VAL 60 -9.381 5.842 5.842 404 2HG1 VAL 60 HG12 VAL 60 -9.903 7.118 7.118 405 3HG1 VAL 60 HG11 VAL 60 -9.061 7.546 7.546 406 1HG2 VAL 60 HG21 VAL 60 -6.137 7.850 7.850 407 2HG2 VAL 60 HG23 VAL 60 -7.117 8.816 8.816 408 3HG2 VAL 60 HG22 VAL 60 -7.804 8.378 8.378 409 H GLU 61 HN GLU 61 -9.799 6.128 6.128 410 HA GLU 61 HA GLU 61 -11.445 4.252 4.252 411 1HB GLU 61 HB2 GLU 61 -9.969 2.625 2.625 412 2HB GLU 61 HB1 GLU 61 -10.431 3.501 3.501 413 1HG GLU 61 HG2 GLU 61 -12.815 2.789 2.789 414 2HG GLU 61 HG1 GLU 61 -12.387 2.094 2.094 415 H GLY 62 HN GLY 62 -13.339 4.437 4.437 416 1HA GLY 62 HA2 GLY 62 -14.744 5.988 5.988 417 2HA GLY 62 HA1 GLY 62 -13.407 7.224 7.224 418 H GLU 63 HN GLU 63 -14.565 4.939 4.939 419 HA GLU 63 HA GLU 63 -15.385 6.679 6.679 420 1HB GLU 63 HB2 GLU 63 -12.875 7.586 7.586 421 2HB GLU 63 HB1 GLU 63 -12.358 6.016 6.016 422 1HG GLU 63 HG2 GLU 63 -13.686 6.600 6.600 423 2HG GLU 63 HG1 GLU 63 -14.062 8.197 8.197 424 H LYS 64 HN LYS 64 -13.482 4.839 4.839 425 HA LYS 64 HA LYS 64 -14.053 2.233 2.233 426 1HB LYS 64 HB2 LYS 64 -16.493 3.261 3.261 427 2HB LYS 64 HB1 LYS 64 -15.901 3.456 3.456 428 1HG LYS 64 HG2 LYS 64 -15.481 0.881 0.881 429 2HG LYS 64 HG1 LYS 64 -16.184 0.855 0.855 430 1HD LYS 64 HD2 LYS 64 -18.328 1.797 1.797 431 2HD LYS 64 HD1 LYS 64 -17.604 1.801 1.801 432 1HE LYS 64 HE2 LYS 64 -17.338 -0.705 -0.705 433 2HE LYS 64 HE1 LYS 64 -18.098 -0.708 -0.708 434 1HZ LYS 64 HZ1 LYS 64 -20.080 0.248 0.248 435 2HZ LYS 64 HZ3 LYS 64 -19.363 0.223 0.223 436 3HZ LYS 64 HZ2 LYS 64 -19.670 -1.235 -1.235 437 H CYS 65 HN CYS 65 -14.261 1.956 1.956 438 HA CYS 65 HA CYS 65 -11.822 3.394 3.394 439 1HB CYS 65 HB2 CYS 65 -11.666 0.858 0.858 440 2HB CYS 65 HB1 CYS 65 -13.104 0.895 0.895 441 H HIS 66 HN HIS 66 -12.100 4.332 4.332 442 HA HIS 66 HA HIS 66 -14.827 4.458 4.458 443 1HB HIS 66 HB2 HIS 66 -14.692 7.006 7.006 444 2HB HIS 66 HB1 HIS 66 -14.921 6.437 6.437 445 HD1 HIS 66 HD1 HIS 66 -12.301 8.093 8.093 446 HD2 HIS 66 HD2 HIS 66 -12.853 6.905 6.905 447 HE1 HIS 66 HE1 HIS 66 -10.415 9.101 9.101 448 HE2 HIS 66 HE2 HIS 66 -10.804 8.385 8.385 449 H SER 67 HN SER 67 -14.209 6.297 6.297 450 HA SER 67 HA SER 67 -11.690 5.962 5.962 451 1HB SER 67 HB2 SER 67 -13.968 4.175 4.175 452 2HB SER 67 HB1 SER 67 -12.475 4.611 4.611 453 HG SER 67 HG SER 67 -12.235 3.475 3.475 454 1HN NH2 68 H1 NH2 68 -12.196 7.093 7.093 455 2HN NH2 68 H2 NH2 68 -13.534 8.195 8.195 Start of MODEL 20 1 1H VAL 1 HT2 VAL 1 7.099 12.504 12.504 2 2H VAL 1 HT1 VAL 1 8.162 11.540 11.540 3 3H VAL 1 HT3 VAL 1 8.606 12.052 12.052 4 HA VAL 1 HA VAL 1 6.834 10.800 10.800 5 HB VAL 1 HB VAL 1 7.699 8.454 8.454 6 1HG1 VAL 1 HG13 VAL 1 8.832 9.816 9.816 7 2HG1 VAL 1 HG12 VAL 1 9.883 10.574 10.574 8 3HG1 VAL 1 HG11 VAL 1 9.996 8.808 8.808 9 1HG2 VAL 1 HG23 VAL 1 8.074 8.790 8.790 10 2HG2 VAL 1 HG22 VAL 1 9.528 8.176 8.176 11 3HG2 VAL 1 HG21 VAL 1 9.446 9.909 9.909 12 H ARG 2 HN ARG 2 5.440 8.793 8.793 13 HA ARG 2 HA ARG 2 4.205 8.732 8.732 14 1HB ARG 2 HB2 ARG 2 3.235 7.161 7.161 15 2HB ARG 2 HB1 ARG 2 2.451 7.290 7.290 16 1HG ARG 2 HG2 ARG 2 1.079 8.443 8.443 17 2HG ARG 2 HG1 ARG 2 1.997 9.784 9.784 18 1HD ARG 2 HD2 ARG 2 3.062 10.362 10.362 19 2HD ARG 2 HD1 ARG 2 3.010 8.654 8.654 20 HE ARG 2 HE ARG 2 0.928 8.990 8.990 21 1HH1 ARG 2 HH11 ARG 2 1.501 11.741 11.741 22 2HH1 ARG 2 HH12 ARG 2 0.210 12.684 12.684 23 1HH2 ARG 2 HH21 ARG 2 -0.765 10.273 10.273 24 2HH2 ARG 2 HH22 ARG 2 -1.091 11.845 11.845 25 H ASP 3 HN ASP 3 3.778 6.142 6.142 26 HA ASP 3 HA ASP 3 5.596 4.512 4.512 27 1HB ASP 3 HB2 ASP 3 4.792 3.972 3.972 28 2HB ASP 3 HB1 ASP 3 5.619 2.824 2.824 29 H GLY 4 HN GLY 4 4.021 2.563 2.563 30 1HA GLY 4 HA2 GLY 4 1.357 3.076 3.076 31 2HA GLY 4 HA1 GLY 4 1.697 3.628 3.628 32 H TYR 5 HN TYR 5 -0.210 1.668 1.668 33 HA TYR 5 HA TYR 5 1.032 -0.699 -0.699 34 1HB TYR 5 HB2 TYR 5 -1.691 -0.063 -0.063 35 2HB TYR 5 HB1 TYR 5 -1.683 -1.164 -1.164 36 HD1 TYR 5 HD1 TYR 5 0.015 -3.093 -3.093 37 HD2 TYR 5 HD2 TYR 5 -1.252 -1.034 -1.034 38 HE1 TYR 5 HE1 TYR 5 0.805 -4.982 -4.982 39 HE2 TYR 5 HE2 TYR 5 -0.540 -2.951 -2.951 40 HH TYR 5 HH TYR 5 0.619 -4.926 -4.926 41 H ILE 6 HN ILE 6 1.232 -0.519 -0.519 42 HA ILE 6 HA ILE 6 0.478 2.049 2.049 43 HB ILE 6 HB ILE 6 2.721 1.154 1.154 44 1HG1 ILE 6 HG12 ILE 6 0.892 1.736 1.736 45 2HG1 ILE 6 HG11 ILE 6 1.686 2.945 2.945 46 1HG2 ILE 6 HG23 ILE 6 2.004 -1.230 -1.230 47 2HG2 ILE 6 HG22 ILE 6 1.312 -0.825 -0.825 48 3HG2 ILE 6 HG21 ILE 6 3.077 -0.633 -0.633 49 1HD1 ILE 6 HD13 ILE 6 3.955 2.063 2.063 50 2HD1 ILE 6 HD12 ILE 6 3.119 0.936 0.936 51 3HD1 ILE 6 HD11 ILE 6 2.954 2.711 2.711 52 H ALA 7 HN ALA 7 -1.056 2.402 2.402 53 HA ALA 7 HA ALA 7 -2.791 0.178 0.178 54 1HB ALA 7 HB3 ALA 7 -3.833 1.711 1.711 55 2HB ALA 7 HB2 ALA 7 -3.639 3.080 3.080 56 3HB ALA 7 HB1 ALA 7 -4.741 1.733 1.733 57 H GLN 8 HN GLN 8 -4.509 1.489 1.489 58 HA GLN 8 HA GLN 8 -3.056 2.960 2.960 59 1HB GLN 8 HB2 GLN 8 -5.813 1.532 1.532 60 2HB GLN 8 HB1 GLN 8 -5.138 2.461 2.461 61 1HG GLN 8 HG2 GLN 8 -3.360 0.836 0.836 62 2HG GLN 8 HG1 GLN 8 -3.702 -0.005 -0.005 63 1HE2 GLN 8 HE22 GLN 8 -6.773 -1.562 -1.562 64 2HE2 GLN 8 HE21 GLN 8 -5.941 -0.978 -0.978 65 HA PRO 9 HA PRO 9 -4.504 5.811 5.811 66 1HB PRO 9 HB2 PRO 9 -4.886 8.203 8.203 67 2HB PRO 9 HB1 PRO 9 -3.288 7.399 7.399 68 1HG PRO 9 HG1 PRO 9 -5.179 7.068 7.068 69 2HG PRO 9 HG2 PRO 9 -3.412 7.476 7.476 70 1HD PRO 9 HD1 PRO 9 -4.234 4.876 4.876 71 2HD PRO 9 HD2 PRO 9 -2.821 5.236 5.236 72 H GLU 10 HN GLU 10 -6.982 4.657 4.657 73 HA GLU 10 HA GLU 10 -8.848 6.837 6.837 74 1HB GLU 10 HB2 GLU 10 -9.029 4.239 4.239 75 2HB GLU 10 HB1 GLU 10 -10.253 5.543 5.543 76 1HG GLU 10 HG2 GLU 10 -8.483 7.166 7.166 77 2HG GLU 10 HG1 GLU 10 -7.349 5.769 5.769 78 H ASN 11 HN ASN 11 -8.064 5.667 5.667 79 HA ASN 11 HA ASN 11 -8.767 4.837 4.837 80 1HB ASN 11 HB2 ASN 11 -10.941 6.092 6.092 81 2HB ASN 11 HB1 ASN 11 -11.598 4.533 4.533 82 1HD2 ASN 11 HD22 ASN 11 -12.161 3.172 3.172 83 2HD2 ASN 11 HD21 ASN 11 -11.466 2.728 2.728 84 H CYS 12 HN CYS 12 -7.281 2.999 2.999 85 HA CYS 12 HA CYS 12 -8.912 0.569 0.569 86 1HB CYS 12 HB2 CYS 12 -8.060 1.774 1.774 87 2HB CYS 12 HB1 CYS 12 -6.925 0.553 0.553 88 H VAL 13 HN VAL 13 -6.828 -1.088 -1.088 89 HA VAL 13 HA VAL 13 -4.631 -0.780 -0.780 90 HB VAL 13 HB VAL 13 -4.529 -3.325 -3.325 91 1HG1 VAL 13 HG12 VAL 13 -6.913 -1.889 -1.889 92 2HG1 VAL 13 HG11 VAL 13 -6.256 -3.504 -3.504 93 3HG1 VAL 13 HG13 VAL 13 -5.231 -2.048 -2.048 94 1HG2 VAL 13 HG22 VAL 13 -6.082 -3.825 -3.825 95 2HG2 VAL 13 HG21 VAL 13 -6.570 -4.632 -4.632 96 3HG2 VAL 13 HG23 VAL 13 -7.465 -3.169 -3.169 97 H TYR 14 HN TYR 14 -3.244 -2.970 -2.970 98 HA TYR 14 HA TYR 14 -3.479 -2.411 -2.411 99 1HB TYR 14 HB2 TYR 14 -1.128 -1.701 -1.701 100 2HB TYR 14 HB1 TYR 14 -0.698 -3.087 -3.087 101 HD1 TYR 14 HD2 TYR 14 -1.988 -2.611 -2.611 102 HD2 TYR 14 HD1 TYR 14 0.012 0.100 0.100 103 HE1 TYR 14 HE2 TYR 14 -1.423 -1.166 -1.166 104 HE2 TYR 14 HE1 TYR 14 0.621 1.536 1.536 105 HH TYR 14 HH TYR 14 -0.510 0.839 0.839 106 H HIS 15 HN HIS 15 -2.875 -4.700 -4.700 107 HA HIS 15 HA HIS 15 -3.297 -6.591 -6.591 108 1HB HIS 15 HB2 HIS 15 -3.823 -6.864 -6.864 109 2HB HIS 15 HB1 HIS 15 -3.809 -8.251 -8.251 110 HD1 HIS 15 HD1 HIS 15 -6.476 -7.680 -7.680 111 HD2 HIS 15 HD2 HIS 15 -5.318 -5.891 -5.891 112 HE1 HIS 15 HE1 HIS 15 -8.591 -6.994 -6.994 113 HE2 HIS 15 HE2 HIS 15 -7.845 -5.928 -5.928 114 H CYS 16 HN CYS 16 -1.610 -7.662 -7.662 115 HA CYS 16 HA CYS 16 0.873 -7.536 -7.536 116 1HB CYS 16 HB2 CYS 16 0.680 -7.296 -7.296 117 2HB CYS 16 HB1 CYS 16 0.123 -8.982 -8.982 118 H PHE 17 HN PHE 17 1.971 -9.530 -9.530 119 HA PHE 17 HA PHE 17 0.132 -11.669 -11.669 120 1HB PHE 17 HB2 PHE 17 3.036 -11.173 -11.173 121 2HB PHE 17 HB1 PHE 17 1.866 -12.373 -12.373 122 HD1 PHE 17 HD1 PHE 17 -0.174 -11.535 -11.535 123 HD2 PHE 17 HD2 PHE 17 2.934 -8.853 -8.853 124 HE1 PHE 17 HE1 PHE 17 -1.001 -9.806 -9.806 125 HE2 PHE 17 HE2 PHE 17 2.069 -7.112 -7.112 126 HZ PHE 17 HZ PHE 17 0.111 -7.591 -7.591 127 HA PRO 18 HA PRO 18 1.951 -12.707 -12.707 128 1HB PRO 18 HB2 PRO 18 1.376 -15.601 -15.601 129 2HB PRO 18 HB1 PRO 18 0.476 -14.258 -14.258 130 1HG PRO 18 HG1 PRO 18 0.050 -15.527 -15.527 131 2HG PRO 18 HG2 PRO 18 -1.200 -14.868 -14.868 132 1HD PRO 18 HD1 PRO 18 -0.476 -13.464 -13.464 133 2HD PRO 18 HD2 PRO 18 -0.646 -12.574 -12.574 134 H GLY 19 HN GLY 19 4.099 -12.395 -12.395 135 1HA GLY 19 HA2 GLY 19 5.962 -14.341 -14.341 136 2HA GLY 19 HA1 GLY 19 5.889 -13.846 -13.846 137 H SER 20 HN SER 20 5.084 -11.398 -11.398 138 HA SER 20 HA SER 20 5.134 -9.367 -9.367 139 1HB SER 20 HB2 SER 20 8.184 -9.782 -9.782 140 2HB SER 20 HB1 SER 20 7.316 -8.233 -8.233 141 HG SER 20 HG SER 20 7.092 -10.712 -10.712 142 H SER 21 HN SER 21 7.282 -10.962 -10.962 143 HA SER 21 HA SER 21 8.796 -9.197 -9.197 144 1HB SER 21 HB2 SER 21 7.462 -11.047 -11.047 145 2HB SER 21 HB1 SER 21 9.201 -10.573 -10.573 146 HG SER 21 HG SER 21 8.932 -12.588 -12.588 147 H GLY 22 HN GLY 22 5.664 -9.426 -9.426 148 1HA GLY 22 HA2 GLY 22 6.477 -7.388 -7.388 149 2HA GLY 22 HA1 GLY 22 4.810 -8.020 -8.020 150 H CYS 23 HN CYS 23 4.798 -7.313 -7.313 151 HA CYS 23 HA CYS 23 3.937 -4.578 -4.578 152 1HB CYS 23 HB2 CYS 23 2.501 -6.352 -6.352 153 2HB CYS 23 HB1 CYS 23 3.609 -6.121 -6.121 154 H ASP 24 HN ASP 24 6.526 -6.431 -6.431 155 HA ASP 24 HA ASP 24 7.594 -4.407 -4.407 156 1HB ASP 24 HB2 ASP 24 8.304 -6.889 -6.889 157 2HB ASP 24 HB1 ASP 24 9.257 -6.516 -6.516 158 H THR 25 HN THR 25 8.074 -5.251 -5.251 159 HA THR 25 HA THR 25 9.697 -3.017 -3.017 160 HB THR 25 HB THR 25 8.651 -3.285 -3.285 161 HG1 THR 25 HG1 THR 25 7.055 -4.859 -4.859 162 1HG2 THR 25 HG23 THR 25 10.524 -5.288 -5.288 163 2HG2 THR 25 HG22 THR 25 10.424 -5.033 -5.033 164 3HG2 THR 25 HG21 THR 25 11.011 -3.704 -3.704 165 H LEU 26 HN LEU 26 6.100 -3.196 -3.196 166 HA LEU 26 HA LEU 26 5.721 -0.580 -0.580 167 1HB LEU 26 HB2 LEU 26 4.055 -2.188 -2.188 168 2HB LEU 26 HB1 LEU 26 3.562 -0.598 -0.598 169 HG LEU 26 HG LEU 26 4.045 -3.079 -3.079 170 1HD1 LEU 26 HD13 LEU 26 1.440 -1.846 -1.846 171 2HD1 LEU 26 HD12 LEU 26 1.545 -3.166 -3.166 172 3HD1 LEU 26 HD11 LEU 26 2.127 -3.443 -3.443 173 1HD2 LEU 26 HD21 LEU 26 2.845 -0.297 -0.297 174 2HD2 LEU 26 HD23 LEU 26 4.345 -1.014 -1.014 175 3HD2 LEU 26 HD22 LEU 26 2.741 -1.721 -1.721 176 H CYS 27 HN CYS 27 6.219 -1.879 -1.879 177 HA CYS 27 HA CYS 27 6.097 0.500 0.500 178 1HB CYS 27 HB2 CYS 27 6.316 -1.883 -1.883 179 2HB CYS 27 HB1 CYS 27 8.072 -1.784 -1.784 180 H LYS 28 HN LYS 28 9.012 -1.020 -1.020 181 HA LYS 28 HA LYS 28 10.802 0.947 0.947 182 1HB LYS 28 HB2 LYS 28 10.750 -0.737 -0.737 183 2HB LYS 28 HB1 LYS 28 12.149 0.260 0.260 184 1HG LYS 28 HG2 LYS 28 10.988 -2.122 -2.122 185 2HG LYS 28 HG1 LYS 28 12.415 -2.189 -2.189 186 1HD LYS 28 HD2 LYS 28 12.145 -0.512 -0.512 187 2HD LYS 28 HD1 LYS 28 12.953 -2.098 -2.098 188 1HE LYS 28 HE2 LYS 28 13.886 0.478 0.478 189 2HE LYS 28 HE1 LYS 28 14.594 -0.224 -0.224 190 1HZ LYS 28 HZ2 LYS 28 15.058 -2.249 -2.249 191 2HZ LYS 28 HZ1 LYS 28 14.509 -1.500 -1.500 192 3HZ LYS 28 HZ3 LYS 28 15.864 -0.880 -0.880 193 H GLU 29 HN GLU 29 8.797 0.834 0.834 194 HA GLU 29 HA GLU 29 10.065 3.153 3.153 195 1HB GLU 29 HB2 GLU 29 8.401 3.219 3.219 196 2HB GLU 29 HB1 GLU 29 9.028 1.555 1.555 197 1HG GLU 29 HG2 GLU 29 6.962 0.964 0.964 198 2HG GLU 29 HG1 GLU 29 6.317 2.631 2.631 199 H LYS 30 HN LYS 30 7.482 2.824 2.824 200 HA LYS 30 HA LYS 30 6.696 5.619 5.619 201 1HB LYS 30 HB2 LYS 30 5.569 3.514 3.514 202 2HB LYS 30 HB1 LYS 30 4.964 5.198 5.198 203 1HG LYS 30 HG2 LYS 30 4.951 3.040 3.040 204 2HG LYS 30 HG1 LYS 30 3.554 3.534 3.534 205 1HD LYS 30 HD2 LYS 30 3.748 5.887 5.887 206 2HD LYS 30 HD1 LYS 30 5.011 5.306 5.306 207 1HE LYS 30 HE2 LYS 30 2.096 4.265 4.265 208 2HE LYS 30 HE1 LYS 30 2.766 5.368 5.368 209 1HZ LYS 30 HZ1 LYS 30 3.671 2.587 2.587 210 2HZ LYS 30 HZ3 LYS 30 2.666 3.093 3.093 211 3HZ LYS 30 HZ2 LYS 30 4.278 3.619 3.619 212 H GLY 31 HN GLY 31 9.217 4.032 4.032 213 1HA GLY 31 HA2 GLY 31 10.775 5.201 5.201 214 2HA GLY 31 HA1 GLY 31 9.581 6.460 6.460 215 H GLY 32 HN GLY 32 8.746 3.077 3.077 216 1HA GLY 32 HA2 GLY 32 9.267 3.445 3.445 217 2HA GLY 32 HA1 GLY 32 8.414 2.103 2.103 218 H THR 33 HN THR 33 11.205 2.754 2.754 219 HA THR 33 HA THR 33 13.169 1.762 1.762 220 HB THR 33 HB THR 33 14.226 1.786 1.786 221 HG1 THR 33 HG1 THR 33 13.061 3.197 3.197 222 1HG2 THR 33 HG21 THR 33 14.823 3.295 3.295 223 2HG2 THR 33 HG23 THR 33 13.368 4.305 4.305 224 3HG2 THR 33 HG22 THR 33 14.697 4.222 4.222 225 H SER 34 HN SER 34 11.528 0.623 0.623 226 HA SER 34 HA SER 34 12.212 -2.148 -2.148 227 1HB SER 34 HB2 SER 34 11.406 -1.155 -1.155 228 2HB SER 34 HB1 SER 34 12.201 -2.711 -2.711 229 HG SER 34 HG SER 34 14.042 -1.497 -1.497 230 H GLY 35 HN GLY 35 10.302 -3.720 -3.720 231 1HA GLY 35 HA2 GLY 35 7.844 -2.606 -2.606 232 2HA GLY 35 HA1 GLY 35 8.116 -2.925 -2.925 233 H HIS 36 HN HIS 36 6.344 -4.680 -4.680 234 HA HIS 36 HA HIS 36 7.466 -7.079 -7.079 235 1HB HIS 36 HB2 HIS 36 6.907 -8.307 -8.307 236 2HB HIS 36 HB1 HIS 36 8.337 -7.264 -7.264 237 HD1 HIS 36 HD1 HIS 36 7.746 -4.854 -4.854 238 HD2 HIS 36 HD2 HIS 36 4.988 -7.971 -7.971 239 HE1 HIS 36 HE1 HIS 36 6.341 -4.286 -4.286 240 HE2 HIS 36 HE2 HIS 36 4.702 -6.212 -6.212 241 H CYS 37 HN CYS 37 5.085 -8.464 -8.464 242 HA CYS 37 HA CYS 37 2.948 -6.528 -6.528 243 1HB CYS 37 HB2 CYS 37 3.162 -9.427 -9.427 244 2HB CYS 37 HB1 CYS 37 1.665 -8.425 -8.425 245 H GLY 38 HN GLY 38 0.874 -7.281 -7.281 246 1HA GLY 38 HA2 GLY 38 1.099 -9.288 -9.288 247 2HA GLY 38 HA1 GLY 38 1.627 -7.681 -7.681 248 H PHE 39 HN PHE 39 -0.841 -8.515 -8.515 249 HA PHE 39 HA PHE 39 -2.638 -6.724 -6.724 250 1HB PHE 39 HB2 PHE 39 -3.301 -8.897 -8.897 251 2HB PHE 39 HB1 PHE 39 -3.197 -9.723 -9.723 252 HD1 PHE 39 HD1 PHE 39 -5.210 -7.199 -7.199 253 HD2 PHE 39 HD2 PHE 39 -4.991 -9.628 -9.628 254 HE1 PHE 39 HE1 PHE 39 -7.636 -6.912 -6.912 255 HE2 PHE 39 HE2 PHE 39 -7.416 -9.320 -9.320 256 HZ PHE 39 HZ PHE 39 -8.749 -7.980 -7.980 257 H LYS 40 HN LYS 40 -3.359 -5.508 -5.508 258 HA LYS 40 HA LYS 40 -4.812 -6.703 -6.703 259 1HB LYS 40 HB2 LYS 40 -2.563 -4.745 -4.745 260 2HB LYS 40 HB1 LYS 40 -4.073 -4.978 -4.978 261 1HG LYS 40 HG2 LYS 40 -2.007 -7.186 -7.186 262 2HG LYS 40 HG1 LYS 40 -2.092 -6.206 -6.206 263 1HD LYS 40 HD2 LYS 40 -4.249 -7.093 -7.093 264 2HD LYS 40 HD1 LYS 40 -4.486 -7.908 -7.908 265 1HE LYS 40 HE2 LYS 40 -2.267 -8.680 -8.680 266 2HE LYS 40 HE1 LYS 40 -3.869 -9.515 -9.515 267 1HZ LYS 40 HZ2 LYS 40 -1.844 -9.211 -9.211 268 2HZ LYS 40 HZ1 LYS 40 -2.102 -10.604 -10.604 269 3HZ LYS 40 HZ3 LYS 40 -3.321 -10.038 -10.038 270 H VAL 41 HN VAL 41 -6.342 -5.856 -5.856 271 HA VAL 41 HA VAL 41 -6.379 -3.023 -3.023 272 HB VAL 41 HB VAL 41 -6.616 -4.725 -4.725 273 1HG1 VAL 41 HG12 VAL 41 -5.775 -1.815 -1.815 274 2HG1 VAL 41 HG11 VAL 41 -5.793 -2.548 -2.548 275 3HG1 VAL 41 HG13 VAL 41 -7.340 -2.339 -2.339 276 1HG2 VAL 41 HG22 VAL 41 -3.926 -3.665 -3.665 277 2HG2 VAL 41 HG21 VAL 41 -4.383 -5.392 -5.392 278 3HG2 VAL 41 HG23 VAL 41 -4.234 -4.233 -4.233 279 H GLY 42 HN GLY 42 -8.689 -2.942 -2.942 280 1HA GLY 42 HA2 GLY 42 -10.369 -5.198 -5.198 281 2HA GLY 42 HA1 GLY 42 -10.812 -3.457 -3.457 282 H HIS 43 HN HIS 43 -8.936 -4.453 -4.453 283 HA HIS 43 HA HIS 43 -11.325 -4.296 -4.296 284 1HB HIS 43 HB2 HIS 43 -8.455 -3.297 -3.297 285 2HB HIS 43 HB1 HIS 43 -9.576 -3.659 -3.659 286 HD1 HIS 43 HD1 HIS 43 -8.397 -0.858 -0.858 287 HD2 HIS 43 HD2 HIS 43 -12.223 -2.061 -2.061 288 HE1 HIS 43 HE1 HIS 43 -9.843 1.198 1.198 289 HE2 HIS 43 HE2 HIS 43 -12.159 0.438 0.438 290 H GLY 44 HN GLY 44 -7.753 -5.362 -5.362 291 1HA GLY 44 HA2 GLY 44 -8.376 -8.025 -8.025 292 2HA GLY 44 HA1 GLY 44 -8.270 -7.342 -7.342 293 H LEU 45 HN LEU 45 -6.068 -8.629 -8.629 294 HA LEU 45 HA LEU 45 -4.128 -7.636 -7.636 295 1HB LEU 45 HB2 LEU 45 -2.991 -9.457 -9.457 296 2HB LEU 45 HB1 LEU 45 -4.371 -9.933 -9.933 297 HG LEU 45 HG LEU 45 -2.077 -8.448 -8.448 298 1HD1 LEU 45 HD13 LEU 45 -1.247 -10.592 -10.592 299 2HD1 LEU 45 HD12 LEU 45 -2.628 -11.479 -11.479 300 3HD1 LEU 45 HD11 LEU 45 -1.389 -10.693 -10.693 301 1HD2 LEU 45 HD23 LEU 45 -4.299 -8.335 -8.335 302 2HD2 LEU 45 HD22 LEU 45 -3.107 -9.379 -9.379 303 3HD2 LEU 45 HD21 LEU 45 -4.427 -10.129 -10.129 304 H ALA 46 HN ALA 46 -2.043 -6.478 -6.478 305 HA ALA 46 HA ALA 46 -2.481 -4.413 -4.413 306 1HB ALA 46 HB3 ALA 46 -2.154 -3.916 -3.916 307 2HB ALA 46 HB2 ALA 46 -2.148 -2.640 -2.640 308 3HB ALA 46 HB1 ALA 46 -3.645 -3.565 -3.565 309 H CYS 47 HN CYS 47 -0.159 -2.958 -2.958 310 HA CYS 47 HA CYS 47 1.778 -5.132 -5.132 311 1HB CYS 47 HB2 CYS 47 2.605 -3.051 -3.051 312 2HB CYS 47 HB1 CYS 47 3.241 -4.683 -4.683 313 H TRP 48 HN TRP 48 3.852 -4.143 -4.143 314 HA TRP 48 HA TRP 48 2.967 -1.729 -1.729 315 1HB TRP 48 HB2 TRP 48 3.509 -3.665 -3.665 316 2HB TRP 48 HB1 TRP 48 5.089 -3.862 -3.862 317 HD1 TRP 48 HD1 TRP 48 7.133 -2.445 -2.445 318 HE1 TRP 48 HE1 TRP 48 7.305 -0.854 -0.854 319 HE3 TRP 48 HE3 TRP 48 2.146 -1.669 -1.669 320 HZ2 TRP 48 HZ2 TRP 48 5.517 0.753 0.753 321 HZ3 TRP 48 HZ3 TRP 48 1.432 -0.075 -0.075 322 HH2 TRP 48 HH2 TRP 48 3.100 1.129 1.129 323 H CYS 49 HN CYS 49 4.464 0.060 0.060 324 HA CYS 49 HA CYS 49 7.008 -0.351 -0.351 325 1HB CYS 49 HB2 CYS 49 5.022 1.930 1.930 326 2HB CYS 49 HB1 CYS 49 6.776 2.007 2.007 327 H ASN 50 HN ASN 50 8.538 0.834 0.834 328 HA ASN 50 HA ASN 50 7.418 1.774 1.774 329 1HB ASN 50 HB2 ASN 50 9.214 -0.209 -0.209 330 2HB ASN 50 HB1 ASN 50 10.387 1.150 1.150 331 1HD2 ASN 50 HD22 ASN 50 9.593 1.973 1.973 332 2HD2 ASN 50 HD21 ASN 50 9.822 2.767 2.767 333 H ALA 51 HN ALA 51 7.867 3.408 3.408 334 HA ALA 51 HA ALA 51 8.258 5.803 5.803 335 1HB ALA 51 HB1 ALA 51 10.315 4.921 4.921 336 2HB ALA 51 HB3 ALA 51 9.995 6.629 6.629 337 3HB ALA 51 HB2 ALA 51 10.753 5.482 5.482 338 H LEU 52 HN LEU 52 6.757 6.944 6.944 339 HA LEU 52 HA LEU 52 7.149 6.309 6.309 340 1HB LEU 52 HB2 LEU 52 4.341 6.194 6.194 341 2HB LEU 52 HB1 LEU 52 4.567 6.722 6.722 342 HG LEU 52 HG LEU 52 5.501 4.025 4.025 343 1HD1 LEU 52 HD11 LEU 52 3.050 4.205 4.205 344 2HD1 LEU 52 HD13 LEU 52 2.924 4.637 4.637 345 3HD1 LEU 52 HD12 LEU 52 3.558 3.020 3.020 346 1HD2 LEU 52 HD22 LEU 52 5.212 5.051 5.051 347 2HD2 LEU 52 HD21 LEU 52 6.742 4.695 4.695 348 3HD2 LEU 52 HD23 LEU 52 5.623 3.358 3.358 349 HA PRO 53 HA PRO 53 6.841 10.649 10.649 350 1HB PRO 53 HB2 PRO 53 6.817 11.747 11.747 351 2HB PRO 53 HB1 PRO 53 8.293 11.186 11.186 352 1HG PRO 53 HG1 PRO 53 6.730 9.778 9.778 353 2HG PRO 53 HG2 PRO 53 8.501 9.739 9.739 354 1HD PRO 53 HD1 PRO 53 6.591 7.748 7.748 355 2HD PRO 53 HD2 PRO 53 8.235 7.944 7.944 356 H ASP 54 HN ASP 54 5.415 12.590 12.590 357 HA ASP 54 HA ASP 54 2.877 11.735 11.735 358 1HB ASP 54 HB2 ASP 54 3.943 14.520 14.520 359 2HB ASP 54 HB1 ASP 54 2.346 14.199 14.199 360 H ASN 55 HN ASN 55 4.034 11.896 11.896 361 HA ASN 55 HA ASN 55 1.555 12.935 12.935 362 1HB ASN 55 HB2 ASN 55 2.650 12.662 12.662 363 2HB ASN 55 HB1 ASN 55 3.664 13.651 13.651 364 1HD2 ASN 55 HD21 ASN 55 5.309 10.345 10.345 365 2HD2 ASN 55 HD22 ASN 55 3.926 11.194 11.194 366 H VAL 56 HN VAL 56 2.648 9.986 9.986 367 HA VAL 56 HA VAL 56 1.336 8.402 8.402 368 HB VAL 56 HB VAL 56 2.859 7.298 7.298 369 1HG1 VAL 56 HG12 VAL 56 2.338 6.316 6.316 370 2HG1 VAL 56 HG11 VAL 56 3.220 5.408 5.408 371 3HG1 VAL 56 HG13 VAL 56 1.469 5.747 5.747 372 1HG2 VAL 56 HG22 VAL 56 4.037 8.494 8.494 373 2HG2 VAL 56 HG21 VAL 56 4.444 8.911 8.911 374 3HG2 VAL 56 HG23 VAL 56 4.913 7.314 7.314 375 H GLY 57 HN GLY 57 -0.703 7.502 7.502 376 1HA GLY 57 HA2 GLY 57 -1.654 8.249 8.249 377 2HA GLY 57 HA1 GLY 57 -2.645 7.852 7.852 378 H ILE 58 HN ILE 58 -3.166 6.499 6.499 379 HA ILE 58 HA ILE 58 -2.161 3.874 3.874 380 HB ILE 58 HB ILE 58 -1.356 3.753 3.753 381 1HG1 ILE 58 HG12 ILE 58 -1.546 6.832 6.832 382 2HG1 ILE 58 HG11 ILE 58 -2.575 5.739 5.739 383 1HG2 ILE 58 HG21 ILE 58 0.179 4.160 4.160 384 2HG2 ILE 58 HG23 ILE 58 0.251 5.872 5.872 385 3HG2 ILE 58 HG22 ILE 58 0.874 4.579 4.579 386 1HD1 ILE 58 HD11 ILE 58 -0.480 4.873 4.873 387 2HD1 ILE 58 HD13 ILE 58 0.489 6.089 6.089 388 3HD1 ILE 58 HD12 ILE 58 -0.768 6.640 6.640 389 H ILE 59 HN ILE 59 -3.146 3.012 3.012 390 HA ILE 59 HA ILE 59 -5.806 2.780 2.780 391 HB ILE 59 HB ILE 59 -4.970 2.415 2.415 392 1HG1 ILE 59 HG12 ILE 59 -3.060 1.440 1.440 393 2HG1 ILE 59 HG11 ILE 59 -4.167 0.176 0.176 394 1HG2 ILE 59 HG21 ILE 59 -6.843 0.888 0.888 395 2HG2 ILE 59 HG23 ILE 59 -6.528 0.453 0.453 396 3HG2 ILE 59 HG22 ILE 59 -7.347 2.003 2.003 397 1HD1 ILE 59 HD12 ILE 59 -5.011 0.163 0.163 398 2HD1 ILE 59 HD11 ILE 59 -3.331 0.764 0.764 399 3HD1 ILE 59 HD13 ILE 59 -3.598 -0.798 -0.798 400 H VAL 60 HN VAL 60 -7.700 3.861 3.861 401 HA VAL 60 HA VAL 60 -7.345 6.149 6.149 402 HB VAL 60 HB VAL 60 -9.190 5.921 5.921 403 1HG1 VAL 60 HG13 VAL 60 -10.173 7.333 7.333 404 2HG1 VAL 60 HG12 VAL 60 -8.653 8.303 8.303 405 3HG1 VAL 60 HG11 VAL 60 -9.700 8.320 8.320 406 1HG2 VAL 60 HG21 VAL 60 -6.576 7.483 7.483 407 2HG2 VAL 60 HG23 VAL 60 -6.888 6.157 6.157 408 3HG2 VAL 60 HG22 VAL 60 -7.725 7.726 7.726 409 H GLU 61 HN GLU 61 -10.456 4.949 4.949 410 HA GLU 61 HA GLU 61 -11.964 3.663 3.663 411 1HB GLU 61 HB2 GLU 61 -10.320 1.941 1.941 412 2HB GLU 61 HB1 GLU 61 -10.154 2.396 2.396 413 1HG GLU 61 HG2 GLU 61 -12.634 1.761 1.761 414 2HG GLU 61 HG1 GLU 61 -12.680 1.316 1.316 415 H GLY 62 HN GLY 62 -12.359 5.983 5.983 416 1HA GLY 62 HA2 GLY 62 -14.171 5.766 5.766 417 2HA GLY 62 HA1 GLY 62 -13.413 7.351 7.351 418 H GLU 63 HN GLU 63 -14.316 4.411 4.411 419 HA GLU 63 HA GLU 63 -16.468 5.235 5.235 420 1HB GLU 63 HB2 GLU 63 -14.566 6.964 6.964 421 2HB GLU 63 HB1 GLU 63 -14.023 5.546 5.546 422 1HG GLU 63 HG2 GLU 63 -16.298 5.319 5.319 423 2HG GLU 63 HG1 GLU 63 -16.920 6.663 6.663 424 H LYS 64 HN LYS 64 -15.141 3.769 3.769 425 HA LYS 64 HA LYS 64 -13.931 1.517 1.517 426 1HB LYS 64 HB2 LYS 64 -16.643 1.103 1.103 427 2HB LYS 64 HB1 LYS 64 -16.347 0.973 0.973 428 1HG LYS 64 HG2 LYS 64 -16.341 -1.249 -1.249 429 2HG LYS 64 HG1 LYS 64 -14.606 -0.894 -0.894 430 1HD LYS 64 HD2 LYS 64 -14.365 -0.372 -0.372 431 2HD LYS 64 HD1 LYS 64 -16.118 -0.713 -0.713 432 1HE LYS 64 HE2 LYS 64 -15.740 -3.104 -3.104 433 2HE LYS 64 HE1 LYS 64 -13.983 -2.744 -2.744 434 1HZ LYS 64 HZ3 LYS 64 -14.260 -1.939 -1.939 435 2HZ LYS 64 HZ2 LYS 64 -15.546 -3.048 -3.048 436 3HZ LYS 64 HZ1 LYS 64 -13.974 -3.560 -3.560 437 H CYS 65 HN CYS 65 -13.663 0.295 0.295 438 HA CYS 65 HA CYS 65 -12.104 2.342 2.342 439 1HB CYS 65 HB2 CYS 65 -11.151 0.097 0.097 440 2HB CYS 65 HB1 CYS 65 -12.445 -0.663 -0.663 441 H HIS 66 HN HIS 66 -12.113 2.988 2.988 442 HA HIS 66 HA HIS 66 -14.250 1.976 1.976 443 1HB HIS 66 HB2 HIS 66 -14.395 4.382 4.382 444 2HB HIS 66 HB1 HIS 66 -15.325 4.088 4.088 445 HD1 HIS 66 HD1 HIS 66 -12.453 6.150 6.150 446 HD2 HIS 66 HD2 HIS 66 -14.336 5.290 5.290 447 HE1 HIS 66 HE1 HIS 66 -11.665 7.868 7.868 448 HE2 HIS 66 HE2 HIS 66 -12.819 7.303 7.303 449 H SER 67 HN SER 67 -13.180 1.901 1.901 450 HA SER 67 HA SER 67 -10.736 2.823 2.823 451 1HB SER 67 HB2 SER 67 -10.797 -0.007 -0.007 452 2HB SER 67 HB1 SER 67 -9.531 0.494 0.494 453 HG SER 67 HG SER 67 -10.096 1.983 1.983 454 1HN NH2 68 H1 NH2 68 -10.337 1.084 1.084 455 2HN NH2 68 H2 NH2 68 -11.841 0.563 0.563 Start of MODEL 21 1 1H VAL 1 HT2 VAL 1 6.416 12.481 12.481 2 2H VAL 1 HT1 VAL 1 7.444 11.639 11.639 3 3H VAL 1 HT3 VAL 1 8.048 12.237 12.237 4 HA VAL 1 HA VAL 1 6.619 10.804 10.804 5 HB VAL 1 HB VAL 1 7.685 8.618 8.618 6 1HG1 VAL 1 HG12 VAL 1 8.890 10.456 10.456 7 2HG1 VAL 1 HG11 VAL 1 9.652 10.968 10.968 8 3HG1 VAL 1 HG13 VAL 1 9.992 9.334 9.334 9 1HG2 VAL 1 HG22 VAL 1 8.710 9.977 9.977 10 2HG2 VAL 1 HG21 VAL 1 7.525 8.619 8.619 11 3HG2 VAL 1 HG23 VAL 1 9.211 8.371 8.371 12 H ARG 2 HN ARG 2 5.788 8.119 8.119 13 HA ARG 2 HA ARG 2 4.232 8.406 8.406 14 1HB ARG 2 HB2 ARG 2 2.254 7.204 7.204 15 2HB ARG 2 HB1 ARG 2 2.376 8.910 8.910 16 1HG ARG 2 HG2 ARG 2 3.749 6.883 6.883 17 2HG ARG 2 HG1 ARG 2 1.970 6.831 6.831 18 1HD ARG 2 HD2 ARG 2 3.463 9.488 9.488 19 2HD ARG 2 HD1 ARG 2 3.078 8.317 8.317 20 HE ARG 2 HE ARG 2 0.728 8.617 8.617 21 1HH1 ARG 2 HH11 ARG 2 2.621 10.870 10.870 22 2HH1 ARG 2 HH12 ARG 2 1.298 11.973 11.973 23 1HH2 ARG 2 HH21 ARG 2 -0.973 10.111 10.111 24 2HH2 ARG 2 HH22 ARG 2 -0.777 11.525 11.525 25 H ASP 3 HN ASP 3 3.642 5.969 5.969 26 HA ASP 3 HA ASP 3 5.067 4.057 4.057 27 1HB ASP 3 HB2 ASP 3 4.914 3.992 3.992 28 2HB ASP 3 HB1 ASP 3 5.654 2.756 2.756 29 H GLY 4 HN GLY 4 3.168 2.572 2.572 30 1HA GLY 4 HA2 GLY 4 1.223 2.460 2.460 31 2HA GLY 4 HA1 GLY 4 0.690 3.459 3.459 32 H TYR 5 HN TYR 5 -0.703 1.251 1.251 33 HA TYR 5 HA TYR 5 0.504 -0.784 -0.784 34 1HB TYR 5 HB2 TYR 5 -2.382 -0.032 -0.032 35 2HB TYR 5 HB1 TYR 5 -2.030 -1.366 -1.366 36 HD1 TYR 5 HD1 TYR 5 -0.417 -3.228 -3.228 37 HD2 TYR 5 HD2 TYR 5 -2.435 -0.412 -0.412 38 HE1 TYR 5 HE1 TYR 5 -0.158 -4.765 -4.765 39 HE2 TYR 5 HE2 TYR 5 -2.199 -1.971 -1.971 40 HH TYR 5 HH TYR 5 -1.389 -5.255 -5.255 41 H ILE 6 HN ILE 6 0.399 -0.713 -0.713 42 HA ILE 6 HA ILE 6 -0.131 2.000 2.000 43 HB ILE 6 HB ILE 6 2.105 1.249 1.249 44 1HG1 ILE 6 HG12 ILE 6 0.297 1.538 1.538 45 2HG1 ILE 6 HG11 ILE 6 0.878 2.876 2.876 46 1HG2 ILE 6 HG23 ILE 6 0.698 -1.006 -1.006 47 2HG2 ILE 6 HG22 ILE 6 2.437 -0.593 -0.593 48 3HG2 ILE 6 HG21 ILE 6 1.809 -1.159 -1.159 49 1HD1 ILE 6 HD11 ILE 6 3.270 2.246 2.246 50 2HD1 ILE 6 HD13 ILE 6 2.606 1.034 1.034 51 3HD1 ILE 6 HD12 ILE 6 2.257 2.785 2.785 52 H ALA 7 HN ALA 7 -1.559 2.384 2.384 53 HA ALA 7 HA ALA 7 -3.645 0.432 0.432 54 1HB ALA 7 HB2 ALA 7 -3.707 3.510 3.510 55 2HB ALA 7 HB1 ALA 7 -5.127 2.423 2.423 56 3HB ALA 7 HB3 ALA 7 -4.393 2.554 2.554 57 H GLN 8 HN GLN 8 -4.575 2.512 2.512 58 HA GLN 8 HA GLN 8 -2.515 2.414 2.414 59 1HB GLN 8 HB2 GLN 8 -5.519 1.821 1.821 60 2HB GLN 8 HB1 GLN 8 -4.292 2.110 2.110 61 1HG GLN 8 HG2 GLN 8 -3.101 0.045 0.045 62 2HG GLN 8 HG1 GLN 8 -4.059 -0.210 -0.210 63 1HE2 GLN 8 HE21 GLN 8 -6.809 -1.750 -1.750 64 2HE2 GLN 8 HE22 GLN 8 -6.003 -1.324 -1.324 65 HA PRO 9 HA PRO 9 -3.004 5.930 5.930 66 1HB PRO 9 HB2 PRO 9 -2.163 7.905 7.905 67 2HB PRO 9 HB1 PRO 9 -1.172 6.460 6.460 68 1HG PRO 9 HG1 PRO 9 -3.082 6.735 6.735 69 2HG PRO 9 HG2 PRO 9 -1.322 6.290 6.290 70 1HD PRO 9 HD1 PRO 9 -3.254 4.336 4.336 71 2HD PRO 9 HD2 PRO 9 -1.763 4.165 4.165 72 H GLU 10 HN GLU 10 -5.764 5.451 5.451 73 HA GLU 10 HA GLU 10 -6.791 8.221 8.221 74 1HB GLU 10 HB2 GLU 10 -8.275 5.620 5.620 75 2HB GLU 10 HB1 GLU 10 -8.786 7.325 7.325 76 1HG GLU 10 HG2 GLU 10 -8.138 6.719 6.719 77 2HG GLU 10 HG1 GLU 10 -6.730 7.644 7.644 78 H ASN 11 HN ASN 11 -8.254 5.072 5.072 79 HA ASN 11 HA ASN 11 -7.213 5.224 5.224 80 1HB ASN 11 HB2 ASN 11 -9.378 6.629 6.629 81 2HB ASN 11 HB1 ASN 11 -10.332 5.280 5.280 82 1HD2 ASN 11 HD21 ASN 11 -10.401 4.593 4.593 83 2HD2 ASN 11 HD22 ASN 11 -11.316 5.261 5.261 84 H CYS 12 HN CYS 12 -7.338 2.889 2.889 85 HA CYS 12 HA CYS 12 -9.012 1.108 1.108 86 1HB CYS 12 HB2 CYS 12 -6.764 1.962 1.962 87 2HB CYS 12 HB1 CYS 12 -6.950 0.212 0.212 88 H VAL 13 HN VAL 13 -7.147 -1.042 -1.042 89 HA VAL 13 HA VAL 13 -5.108 -0.622 -0.622 90 HB VAL 13 HB VAL 13 -5.127 -3.186 -3.186 91 1HG1 VAL 13 HG13 VAL 13 -7.118 -1.304 -1.304 92 2HG1 VAL 13 HG12 VAL 13 -6.835 -3.019 -3.019 93 3HG1 VAL 13 HG11 VAL 13 -5.494 -1.838 -1.838 94 1HG2 VAL 13 HG23 VAL 13 -6.802 -3.647 -3.647 95 2HG2 VAL 13 HG22 VAL 13 -7.287 -4.323 -4.323 96 3HG2 VAL 13 HG21 VAL 13 -8.083 -2.824 -2.824 97 H TYR 14 HN TYR 14 -3.174 -1.849 -1.849 98 HA TYR 14 HA TYR 14 -3.568 -2.347 -2.347 99 1HB TYR 14 HB2 TYR 14 -1.209 -1.675 -1.675 100 2HB TYR 14 HB1 TYR 14 -0.943 -3.319 -3.319 101 HD1 TYR 14 HD2 TYR 14 -2.391 -3.310 -3.310 102 HD2 TYR 14 HD1 TYR 14 0.309 -0.488 -0.488 103 HE1 TYR 14 HE2 TYR 14 -1.779 -2.492 -2.492 104 HE2 TYR 14 HE1 TYR 14 0.938 0.335 0.335 105 HH TYR 14 HH TYR 14 -0.530 -1.017 -1.017 106 H HIS 15 HN HIS 15 -1.926 -4.853 -4.853 107 HA HIS 15 HA HIS 15 -3.058 -6.554 -6.554 108 1HB HIS 15 HB2 HIS 15 -3.390 -7.062 -7.062 109 2HB HIS 15 HB1 HIS 15 -3.438 -8.365 -8.365 110 HD1 HIS 15 HD1 HIS 15 -5.890 -7.550 -7.550 111 HD2 HIS 15 HD2 HIS 15 -5.390 -6.435 -6.435 112 HE1 HIS 15 HE1 HIS 15 -8.193 -7.038 -7.038 113 HE2 HIS 15 HE2 HIS 15 -7.839 -6.385 -6.385 114 H CYS 16 HN CYS 16 -1.416 -8.698 -8.698 115 HA CYS 16 HA CYS 16 1.085 -7.619 -7.619 116 1HB CYS 16 HB2 CYS 16 0.709 -6.951 -6.951 117 2HB CYS 16 HB1 CYS 16 0.458 -8.673 -8.673 118 H PHE 17 HN PHE 17 2.448 -9.912 -9.912 119 HA PHE 17 HA PHE 17 0.545 -12.099 -12.099 120 1HB PHE 17 HB2 PHE 17 3.173 -11.528 -11.528 121 2HB PHE 17 HB1 PHE 17 2.149 -13.000 -13.000 122 HD1 PHE 17 HD2 PHE 17 -0.596 -12.091 -12.091 123 HD2 PHE 17 HD1 PHE 17 2.959 -10.145 -10.145 124 HE1 PHE 17 HE2 PHE 17 -1.929 -10.921 -10.921 125 HE2 PHE 17 HE1 PHE 17 1.611 -8.987 -8.987 126 HZ PHE 17 HZ PHE 17 -0.834 -9.359 -9.359 127 HA PRO 18 HA PRO 18 3.217 -12.625 -12.625 128 1HB PRO 18 HB2 PRO 18 2.154 -15.477 -15.477 129 2HB PRO 18 HB1 PRO 18 2.549 -14.729 -14.729 130 1HG PRO 18 HG1 PRO 18 -0.029 -14.682 -14.682 131 2HG PRO 18 HG2 PRO 18 0.676 -13.181 -13.181 132 1HD PRO 18 HD1 PRO 18 0.121 -13.747 -13.747 133 2HD PRO 18 HD2 PRO 18 0.237 -12.170 -12.170 134 H GLY 19 HN GLY 19 5.368 -13.120 -13.120 135 1HA GLY 19 HA2 GLY 19 7.378 -14.166 -14.166 136 2HA GLY 19 HA1 GLY 19 6.655 -14.058 -14.058 137 H SER 20 HN SER 20 5.236 -11.689 -11.689 138 HA SER 20 HA SER 20 5.194 -9.576 -9.576 139 1HB SER 20 HB2 SER 20 7.959 -9.329 -9.329 140 2HB SER 20 HB1 SER 20 6.651 -8.087 -8.087 141 HG SER 20 HG SER 20 6.713 -10.571 -10.571 142 H SER 21 HN SER 21 6.284 -11.207 -11.207 143 HA SER 21 HA SER 21 8.616 -10.248 -10.248 144 1HB SER 21 HB2 SER 21 7.367 -11.384 -11.384 145 2HB SER 21 HB1 SER 21 7.958 -12.371 -12.371 146 HG SER 21 HG SER 21 5.823 -12.876 -12.876 147 H GLY 22 HN GLY 22 5.287 -9.729 -9.729 148 1HA GLY 22 HA2 GLY 22 6.039 -7.818 -7.818 149 2HA GLY 22 HA1 GLY 22 4.372 -8.140 -8.140 150 H CYS 23 HN CYS 23 5.188 -7.518 -7.518 151 HA CYS 23 HA CYS 23 4.497 -4.750 -4.750 152 1HB CYS 23 HB2 CYS 23 3.378 -6.203 -6.203 153 2HB CYS 23 HB1 CYS 23 4.915 -6.170 -6.170 154 H ASP 24 HN ASP 24 7.484 -6.589 -6.589 155 HA ASP 24 HA ASP 24 8.935 -4.528 -4.528 156 1HB ASP 24 HB2 ASP 24 9.685 -6.930 -6.930 157 2HB ASP 24 HB1 ASP 24 9.903 -6.681 -6.681 158 H THR 25 HN THR 25 8.394 -5.338 -5.338 159 HA THR 25 HA THR 25 9.635 -3.029 -3.029 160 HB THR 25 HB THR 25 7.733 -3.586 -3.586 161 HG1 THR 25 HG1 THR 25 6.893 -5.344 -5.344 162 1HG2 THR 25 HG23 THR 25 10.386 -5.081 -5.081 163 2HG2 THR 25 HG22 THR 25 9.561 -5.025 -5.025 164 3HG2 THR 25 HG21 THR 25 10.226 -3.515 -3.515 165 H LEU 26 HN LEU 26 6.118 -3.613 -3.613 166 HA LEU 26 HA LEU 26 5.285 -1.171 -1.171 167 1HB LEU 26 HB2 LEU 26 4.046 -2.841 -2.841 168 2HB LEU 26 HB1 LEU 26 3.252 -1.429 -1.429 169 HG LEU 26 HG LEU 26 4.126 -3.874 -3.874 170 1HD1 LEU 26 HD12 LEU 26 1.397 -3.272 -3.272 171 2HD1 LEU 26 HD11 LEU 26 1.724 -4.575 -4.575 172 3HD1 LEU 26 HD13 LEU 26 2.517 -4.618 -4.618 173 1HD2 LEU 26 HD23 LEU 26 2.276 -1.493 -1.493 174 2HD2 LEU 26 HD22 LEU 26 3.862 -1.861 -1.861 175 3HD2 LEU 26 HD21 LEU 26 2.465 -2.955 -2.955 176 H CYS 27 HN CYS 27 6.242 -2.091 -2.091 177 HA CYS 27 HA CYS 27 5.627 0.344 0.344 178 1HB CYS 27 HB2 CYS 27 6.207 -1.836 -1.836 179 2HB CYS 27 HB1 CYS 27 7.923 -1.502 -1.502 180 H LYS 28 HN LYS 28 8.666 -0.726 -0.726 181 HA LYS 28 HA LYS 28 9.926 1.717 1.717 182 1HB LYS 28 HB2 LYS 28 10.832 -0.322 -0.322 183 2HB LYS 28 HB1 LYS 28 11.710 1.192 1.192 184 1HG LYS 28 HG2 LYS 28 11.571 0.425 0.425 185 2HG LYS 28 HG1 LYS 28 11.155 -1.193 -1.193 186 1HD LYS 28 HD2 LYS 28 13.672 0.472 0.472 187 2HD LYS 28 HD1 LYS 28 13.627 -0.833 -0.833 188 1HE LYS 28 HE2 LYS 28 13.123 -1.222 -1.222 189 2HE LYS 28 HE1 LYS 28 14.638 -1.627 -1.627 190 1HZ LYS 28 HZ2 LYS 28 12.504 -2.813 -2.813 191 2HZ LYS 28 HZ1 LYS 28 12.315 -3.152 -3.152 192 3HZ LYS 28 HZ3 LYS 28 13.767 -3.549 -3.549 193 H GLU 29 HN GLU 29 8.084 0.749 0.749 194 HA GLU 29 HA GLU 29 8.913 3.145 3.145 195 1HB GLU 29 HB2 GLU 29 7.146 2.850 2.850 196 2HB GLU 29 HB1 GLU 29 8.094 1.344 1.344 197 1HG GLU 29 HG2 GLU 29 6.283 0.374 0.374 198 2HG GLU 29 HG1 GLU 29 5.324 1.895 1.895 199 H LYS 30 HN LYS 30 6.382 2.485 2.485 200 HA LYS 30 HA LYS 30 5.205 5.100 5.100 201 1HB LYS 30 HB2 LYS 30 4.822 3.027 3.027 202 2HB LYS 30 HB1 LYS 30 3.887 4.551 4.551 203 1HG LYS 30 HG2 LYS 30 3.897 2.242 2.242 204 2HG LYS 30 HG1 LYS 30 2.644 2.545 2.545 205 1HD LYS 30 HD2 LYS 30 2.192 4.803 4.803 206 2HD LYS 30 HD1 LYS 30 3.328 4.374 4.374 207 1HE LYS 30 HE2 LYS 30 0.730 2.857 2.857 208 2HE LYS 30 HE1 LYS 30 0.968 3.937 3.937 209 1HZ LYS 30 HZ1 LYS 30 2.661 2.411 2.411 210 2HZ LYS 30 HZ3 LYS 30 2.423 1.405 1.405 211 3HZ LYS 30 HZ2 LYS 30 1.172 1.619 1.619 212 H GLY 31 HN GLY 31 7.980 3.815 3.815 213 1HA GLY 31 HA2 GLY 31 9.630 5.193 5.193 214 2HA GLY 31 HA1 GLY 31 8.461 6.502 6.502 215 H GLY 32 HN GLY 32 8.160 3.128 3.128 216 1HA GLY 32 HA2 GLY 32 8.816 4.144 4.144 217 2HA GLY 32 HA1 GLY 32 7.795 2.720 2.720 218 H THR 33 HN THR 33 10.523 3.102 3.102 219 HA THR 33 HA THR 33 12.355 1.897 1.897 220 HB THR 33 HB THR 33 14.038 2.605 2.605 221 HG1 THR 33 HG1 THR 33 12.738 2.819 2.819 222 1HG2 THR 33 HG22 THR 33 12.148 4.744 4.744 223 2HG2 THR 33 HG21 THR 33 13.826 5.026 5.026 224 3HG2 THR 33 HG23 THR 33 13.545 3.957 3.957 225 H SER 34 HN SER 34 10.120 0.650 0.650 226 HA SER 34 HA SER 34 11.439 -1.800 -1.800 227 1HB SER 34 HB2 SER 34 10.728 -0.823 -0.823 228 2HB SER 34 HB1 SER 34 11.416 -2.425 -2.425 229 HG SER 34 HG SER 34 13.044 -0.556 -0.556 230 H GLY 35 HN GLY 35 9.503 -3.439 -3.439 231 1HA GLY 35 HA2 GLY 35 7.139 -2.489 -2.489 232 2HA GLY 35 HA1 GLY 35 7.165 -2.506 -2.506 233 H HIS 36 HN HIS 36 5.608 -4.500 -4.500 234 HA HIS 36 HA HIS 36 6.786 -6.856 -6.856 235 1HB HIS 36 HB2 HIS 36 6.761 -8.056 -8.056 236 2HB HIS 36 HB1 HIS 36 8.116 -6.901 -6.901 237 HD1 HIS 36 HD1 HIS 36 4.774 -7.206 -7.206 238 HD2 HIS 36 HD2 HIS 36 8.249 -4.842 -4.842 239 HE1 HIS 36 HE1 HIS 36 4.710 -5.786 -5.786 240 HE2 HIS 36 HE2 HIS 36 6.805 -4.372 -4.372 241 H CYS 37 HN CYS 37 4.951 -8.588 -8.588 242 HA CYS 37 HA CYS 37 2.441 -7.224 -7.224 243 1HB CYS 37 HB2 CYS 37 2.889 -10.163 -10.163 244 2HB CYS 37 HB1 CYS 37 1.370 -9.451 -9.451 245 H GLY 38 HN GLY 38 0.587 -7.153 -7.153 246 1HA GLY 38 HA2 GLY 38 1.036 -8.164 -8.164 247 2HA GLY 38 HA1 GLY 38 1.268 -6.343 -6.343 248 H PHE 39 HN PHE 39 -1.117 -7.033 -7.033 249 HA PHE 39 HA PHE 39 -3.013 -5.967 -5.967 250 1HB PHE 39 HB2 PHE 39 -3.202 -8.330 -8.330 251 2HB PHE 39 HB1 PHE 39 -3.401 -8.997 -8.997 252 HD1 PHE 39 HD1 PHE 39 -4.944 -6.035 -6.035 253 HD2 PHE 39 HD2 PHE 39 -5.578 -9.605 -9.605 254 HE1 PHE 39 HE1 PHE 39 -7.382 -5.755 -5.755 255 HE2 PHE 39 HE2 PHE 39 -8.016 -9.252 -9.252 256 HZ PHE 39 HZ PHE 39 -8.916 -7.366 -7.366 257 H LYS 40 HN LYS 40 -5.019 -6.878 -6.878 258 HA LYS 40 HA LYS 40 -5.817 -6.826 -6.826 259 1HB LYS 40 HB2 LYS 40 -3.116 -5.811 -5.811 260 2HB LYS 40 HB1 LYS 40 -4.639 -5.495 -5.495 261 1HG LYS 40 HG2 LYS 40 -3.524 -7.430 -7.430 262 2HG LYS 40 HG1 LYS 40 -5.143 -7.836 -7.836 263 1HD LYS 40 HD2 LYS 40 -4.055 -8.866 -8.866 264 2HD LYS 40 HD1 LYS 40 -2.435 -8.459 -8.459 265 1HE LYS 40 HE2 LYS 40 -2.967 -9.914 -9.914 266 2HE LYS 40 HE1 LYS 40 -4.565 -10.326 -10.326 267 1HZ LYS 40 HZ3 LYS 40 -3.355 -11.257 -11.257 268 2HZ LYS 40 HZ2 LYS 40 -1.873 -10.903 -10.903 269 3HZ LYS 40 HZ1 LYS 40 -2.945 -12.009 -12.009 270 H VAL 41 HN VAL 41 -6.819 -5.663 -5.663 271 HA VAL 41 HA VAL 41 -7.007 -2.912 -2.912 272 HB VAL 41 HB VAL 41 -6.486 -4.071 -4.071 273 1HG1 VAL 41 HG13 VAL 41 -6.759 -1.194 -1.194 274 2HG1 VAL 41 HG12 VAL 41 -6.180 -1.627 -1.627 275 3HG1 VAL 41 HG11 VAL 41 -7.857 -2.049 -2.049 276 1HG2 VAL 41 HG22 VAL 41 -4.526 -2.632 -2.632 277 2HG2 VAL 41 HG21 VAL 41 -4.349 -4.264 -4.264 278 3HG2 VAL 41 HG23 VAL 41 -4.263 -2.804 -2.804 279 H GLY 42 HN GLY 42 -9.175 -2.575 -2.575 280 1HA GLY 42 HA2 GLY 42 -10.711 -5.087 -5.087 281 2HA GLY 42 HA1 GLY 42 -11.332 -3.398 -3.398 282 H HIS 43 HN HIS 43 -9.997 -5.758 -5.758 283 HA HIS 43 HA HIS 43 -11.592 -5.018 -5.018 284 1HB HIS 43 HB2 HIS 43 -8.713 -3.995 -3.995 285 2HB HIS 43 HB1 HIS 43 -9.734 -4.436 -4.436 286 HD1 HIS 43 HD1 HIS 43 -8.665 -1.486 -1.486 287 HD2 HIS 43 HD2 HIS 43 -12.563 -2.929 -2.929 288 HE1 HIS 43 HE1 HIS 43 -10.157 0.521 0.521 289 HE2 HIS 43 HE2 HIS 43 -12.509 -0.392 -0.392 290 H GLY 44 HN GLY 44 -8.777 -6.116 -6.116 291 1HA GLY 44 HA2 GLY 44 -9.554 -8.850 -8.850 292 2HA GLY 44 HA1 GLY 44 -8.949 -8.292 -8.292 293 H LEU 45 HN LEU 45 -6.653 -6.744 -6.744 294 HA LEU 45 HA LEU 45 -4.923 -8.348 -8.348 295 1HB LEU 45 HB2 LEU 45 -5.065 -9.800 -9.800 296 2HB LEU 45 HB1 LEU 45 -4.763 -8.384 -8.384 297 HG LEU 45 HG LEU 45 -2.440 -8.267 -8.267 298 1HD1 LEU 45 HD12 LEU 45 -3.010 -10.524 -10.524 299 2HD1 LEU 45 HD11 LEU 45 -1.390 -9.886 -9.886 300 3HD1 LEU 45 HD13 LEU 45 -2.559 -8.814 -8.814 301 1HD2 LEU 45 HD23 LEU 45 -3.005 -9.947 -9.947 302 2HD2 LEU 45 HD22 LEU 45 -1.616 -10.501 -10.501 303 3HD2 LEU 45 HD21 LEU 45 -3.247 -11.210 -11.210 304 H ALA 46 HN ALA 46 -2.613 -6.752 -6.752 305 HA ALA 46 HA ALA 46 -3.429 -4.365 -4.365 306 1HB ALA 46 HB2 ALA 46 -2.658 -4.282 -4.282 307 2HB ALA 46 HB1 ALA 46 -2.822 -2.850 -2.850 308 3HB ALA 46 HB3 ALA 46 -4.270 -3.810 -3.810 309 H CYS 47 HN CYS 47 -0.944 -3.015 -3.015 310 HA CYS 47 HA CYS 47 0.916 -5.263 -5.263 311 1HB CYS 47 HB2 CYS 47 0.901 -4.790 -4.790 312 2HB CYS 47 HB1 CYS 47 1.191 -3.075 -3.075 313 H TRP 48 HN TRP 48 3.013 -4.127 -4.127 314 HA TRP 48 HA TRP 48 2.163 -1.704 -1.704 315 1HB TRP 48 HB2 TRP 48 2.484 -3.602 -3.602 316 2HB TRP 48 HB1 TRP 48 4.037 -4.019 -4.019 317 HD1 TRP 48 HD1 TRP 48 6.190 -2.447 -2.447 318 HE1 TRP 48 HE1 TRP 48 6.695 -0.685 -0.685 319 HE3 TRP 48 HE3 TRP 48 1.472 -1.948 -1.948 320 HZ2 TRP 48 HZ2 TRP 48 5.239 0.705 0.705 321 HZ3 TRP 48 HZ3 TRP 48 1.078 -0.375 -0.375 322 HH2 TRP 48 HH2 TRP 48 2.943 0.942 0.942 323 H CYS 49 HN CYS 49 3.930 0.003 0.003 324 HA CYS 49 HA CYS 49 6.291 -0.567 -0.567 325 1HB CYS 49 HB2 CYS 49 4.282 1.638 1.638 326 2HB CYS 49 HB1 CYS 49 6.032 1.847 1.847 327 H ASN 50 HN ASN 50 7.986 0.855 0.855 328 HA ASN 50 HA ASN 50 7.242 2.612 2.612 329 1HB ASN 50 HB2 ASN 50 9.827 1.032 1.032 330 2HB ASN 50 HB1 ASN 50 9.910 2.579 2.579 331 1HD2 ASN 50 HD21 ASN 50 9.200 1.059 1.059 332 2HD2 ASN 50 HD22 ASN 50 10.018 2.306 2.306 333 H ALA 51 HN ALA 51 7.717 4.731 4.731 334 HA ALA 51 HA ALA 51 8.498 6.563 6.563 335 1HB ALA 51 HB3 ALA 51 10.726 5.700 5.700 336 2HB ALA 51 HB2 ALA 51 10.914 5.073 5.073 337 3HB ALA 51 HB1 ALA 51 10.805 6.845 6.845 338 H LEU 52 HN LEU 52 6.525 6.126 6.126 339 HA LEU 52 HA LEU 52 7.218 6.404 6.404 340 1HB LEU 52 HB2 LEU 52 4.526 6.466 6.466 341 2HB LEU 52 HB1 LEU 52 4.673 6.830 6.830 342 HG LEU 52 HG LEU 52 5.676 4.174 4.174 343 1HD1 LEU 52 HD11 LEU 52 3.343 4.444 4.444 344 2HD1 LEU 52 HD13 LEU 52 2.783 4.843 4.843 345 3HD1 LEU 52 HD12 LEU 52 3.410 3.198 3.198 346 1HD2 LEU 52 HD22 LEU 52 6.223 4.922 4.922 347 2HD2 LEU 52 HD21 LEU 52 5.360 3.348 3.348 348 3HD2 LEU 52 HD23 LEU 52 4.480 4.838 4.838 349 HA PRO 53 HA PRO 53 7.183 10.770 10.770 350 1HB PRO 53 HB2 PRO 53 6.854 11.938 11.938 351 2HB PRO 53 HB1 PRO 53 8.392 11.158 11.158 352 1HG PRO 53 HG1 PRO 53 6.190 9.945 9.945 353 2HG PRO 53 HG2 PRO 53 7.981 9.875 9.875 354 1HD PRO 53 HD1 PRO 53 6.501 7.820 7.820 355 2HD PRO 53 HD2 PRO 53 8.207 8.182 8.182 356 H ASP 54 HN ASP 54 5.714 12.780 12.780 357 HA ASP 54 HA ASP 54 3.294 11.971 11.971 358 1HB ASP 54 HB2 ASP 54 4.222 14.709 14.709 359 2HB ASP 54 HB1 ASP 54 2.773 14.450 14.450 360 H ASN 55 HN ASN 55 4.045 12.306 12.306 361 HA ASN 55 HA ASN 55 1.452 13.346 13.346 362 1HB ASN 55 HB2 ASN 55 2.206 13.125 13.125 363 2HB ASN 55 HB1 ASN 55 3.404 14.029 14.029 364 1HD2 ASN 55 HD21 ASN 55 4.583 10.609 10.609 365 2HD2 ASN 55 HD22 ASN 55 3.059 11.387 11.387 366 H VAL 56 HN VAL 56 2.630 10.310 10.310 367 HA VAL 56 HA VAL 56 1.044 8.836 8.836 368 HB VAL 56 HB VAL 56 2.609 7.653 7.653 369 1HG1 VAL 56 HG13 VAL 56 1.724 6.602 6.602 370 2HG1 VAL 56 HG12 VAL 56 2.668 5.675 5.675 371 3HG1 VAL 56 HG11 VAL 56 0.979 6.155 6.155 372 1HG2 VAL 56 HG23 VAL 56 3.661 8.579 8.579 373 2HG2 VAL 56 HG22 VAL 56 4.203 9.126 9.126 374 3HG2 VAL 56 HG21 VAL 56 4.533 7.451 7.451 375 H GLY 57 HN GLY 57 -0.985 7.897 7.897 376 1HA GLY 57 HA2 GLY 57 -1.921 8.698 8.698 377 2HA GLY 57 HA1 GLY 57 -2.907 8.266 8.266 378 H ILE 58 HN ILE 58 -3.069 6.967 6.967 379 HA ILE 58 HA ILE 58 -2.240 4.297 4.297 380 HB ILE 58 HB ILE 58 -1.412 3.938 3.938 381 1HG1 ILE 58 HG12 ILE 58 -1.217 6.996 6.996 382 2HG1 ILE 58 HG11 ILE 58 -2.533 6.025 6.025 383 1HG2 ILE 58 HG23 ILE 58 0.108 4.343 4.343 384 2HG2 ILE 58 HG22 ILE 58 0.260 6.055 6.055 385 3HG2 ILE 58 HG21 ILE 58 0.860 4.732 4.732 386 1HD1 ILE 58 HD11 ILE 58 0.478 5.617 5.617 387 2HD1 ILE 58 HD13 ILE 58 -0.712 6.440 6.440 388 3HD1 ILE 58 HD12 ILE 58 -0.883 4.680 4.680 389 H ILE 59 HN ILE 59 -3.215 3.166 3.166 390 HA ILE 59 HA ILE 59 -5.880 3.252 3.252 391 HB ILE 59 HB ILE 59 -5.344 2.334 2.334 392 1HG1 ILE 59 HG12 ILE 59 -3.374 1.450 1.450 393 2HG1 ILE 59 HG11 ILE 59 -4.579 0.165 0.165 394 1HG2 ILE 59 HG21 ILE 59 -7.611 2.266 2.266 395 2HG2 ILE 59 HG23 ILE 59 -6.967 1.236 1.236 396 3HG2 ILE 59 HG22 ILE 59 -7.000 0.625 0.625 397 1HD1 ILE 59 HD12 ILE 59 -5.164 0.330 0.330 398 2HD1 ILE 59 HD11 ILE 59 -3.639 1.272 1.272 399 3HD1 ILE 59 HD13 ILE 59 -3.569 -0.412 -0.412 400 H VAL 60 HN VAL 60 -7.533 4.552 4.552 401 HA VAL 60 HA VAL 60 -7.250 6.209 6.209 402 HB VAL 60 HB VAL 60 -8.899 6.540 6.540 403 1HG1 VAL 60 HG13 VAL 60 -8.817 8.284 8.284 404 2HG1 VAL 60 HG12 VAL 60 -9.649 8.679 8.679 405 3HG1 VAL 60 HG11 VAL 60 -10.216 7.284 7.284 406 1HG2 VAL 60 HG21 VAL 60 -6.498 8.108 8.108 407 2HG2 VAL 60 HG23 VAL 60 -6.506 7.073 7.073 408 3HG2 VAL 60 HG22 VAL 60 -7.467 8.585 8.585 409 H GLU 61 HN GLU 61 -8.039 4.776 4.776 410 HA GLU 61 HA GLU 61 -9.364 3.541 3.541 411 1HB GLU 61 HB2 GLU 61 -11.018 5.401 5.401 412 2HB GLU 61 HB1 GLU 61 -11.628 4.343 4.343 413 1HG GLU 61 HG2 GLU 61 -13.114 4.250 4.250 414 2HG GLU 61 HG1 GLU 61 -12.296 2.651 2.651 415 H GLY 62 HN GLY 62 -11.735 2.467 2.467 416 1HA GLY 62 HA2 GLY 62 -10.365 0.771 0.771 417 2HA GLY 62 HA1 GLY 62 -11.031 -0.142 -0.142 418 H GLU 63 HN GLU 63 -12.011 2.883 2.883 419 HA GLU 63 HA GLU 63 -14.752 2.098 2.098 420 1HB GLU 63 HB2 GLU 63 -13.766 4.259 4.259 421 2HB GLU 63 HB1 GLU 63 -13.540 4.796 4.796 422 1HG GLU 63 HG2 GLU 63 -16.043 4.756 4.756 423 2HG GLU 63 HG1 GLU 63 -16.244 4.126 4.126 424 H LYS 64 HN LYS 64 -12.580 2.886 2.886 425 HA LYS 64 HA LYS 64 -14.642 2.048 2.048 426 1HB LYS 64 HB2 LYS 64 -15.010 4.592 4.592 427 2HB LYS 64 HB1 LYS 64 -13.316 4.846 4.846 428 1HG LYS 64 HG2 LYS 64 -14.813 5.420 5.420 429 2HG LYS 64 HG1 LYS 64 -13.875 3.974 3.974 430 1HD LYS 64 HD2 LYS 64 -16.080 3.664 3.664 431 2HD LYS 64 HD1 LYS 64 -15.905 2.531 2.531 432 1HE LYS 64 HE2 LYS 64 -17.216 4.089 4.089 433 2HE LYS 64 HE1 LYS 64 -17.297 5.306 5.306 434 1HZ LYS 64 HZ3 LYS 64 -18.429 2.558 2.558 435 2HZ LYS 64 HZ2 LYS 64 -19.293 3.993 3.993 436 3HZ LYS 64 HZ1 LYS 64 -18.533 3.745 3.745 437 H CYS 65 HN CYS 65 -13.482 1.754 1.754 438 HA CYS 65 HA CYS 65 -10.698 2.128 2.128 439 1HB CYS 65 HB2 CYS 65 -10.866 -0.348 -0.348 440 2HB CYS 65 HB1 CYS 65 -12.137 -0.570 -0.570 441 H HIS 66 HN HIS 66 -10.563 3.081 3.081 442 HA HIS 66 HA HIS 66 -12.814 2.755 2.755 443 1HB HIS 66 HB2 HIS 66 -13.395 5.240 5.240 444 2HB HIS 66 HB1 HIS 66 -13.882 4.439 4.439 445 HD1 HIS 66 HD1 HIS 66 -11.429 6.963 6.963 446 HD2 HIS 66 HD2 HIS 66 -12.374 5.182 5.182 447 HE1 HIS 66 HE1 HIS 66 -10.171 8.224 8.224 448 HE2 HIS 66 HE2 HIS 66 -10.843 7.165 7.165 449 H SER 67 HN SER 67 -12.198 4.392 4.392 450 HA SER 67 HA SER 67 -9.723 5.515 5.515 451 1HB SER 67 HB2 SER 67 -10.079 2.708 2.708 452 2HB SER 67 HB1 SER 67 -8.828 3.899 3.899 453 HG SER 67 HG SER 67 -8.989 3.219 3.219 454 1HN NH2 68 H1 NH2 68 -11.414 6.187 6.187 455 2HN NH2 68 H2 NH2 68 -9.795 5.995 5.995 Start of MODEL 22 1 1H VAL 1 HT3 VAL 1 5.812 12.305 12.305 2 2H VAL 1 HT2 VAL 1 7.094 11.542 11.542 3 3H VAL 1 HT1 VAL 1 7.395 12.432 12.432 4 HA VAL 1 HA VAL 1 6.064 10.902 10.902 5 HB VAL 1 HB VAL 1 7.600 8.920 8.920 6 1HG1 VAL 1 HG11 VAL 1 8.232 10.976 10.976 7 2HG1 VAL 1 HG13 VAL 1 8.999 11.663 11.663 8 3HG1 VAL 1 HG12 VAL 1 9.676 10.178 10.178 9 1HG2 VAL 1 HG23 VAL 1 8.725 10.207 10.207 10 2HG2 VAL 1 HG22 VAL 1 7.825 8.649 8.649 11 3HG2 VAL 1 HG21 VAL 1 9.429 8.816 8.816 12 H ARG 2 HN ARG 2 5.308 8.481 8.481 13 HA ARG 2 HA ARG 2 3.872 7.948 7.948 14 1HB ARG 2 HB2 ARG 2 3.348 6.662 6.662 15 2HB ARG 2 HB1 ARG 2 2.494 6.316 6.316 16 1HG ARG 2 HG2 ARG 2 0.968 7.602 7.602 17 2HG ARG 2 HG1 ARG 2 1.822 8.887 8.887 18 1HD ARG 2 HD2 ARG 2 2.775 9.807 9.807 19 2HD ARG 2 HD1 ARG 2 2.598 8.241 8.241 20 HE ARG 2 HE ARG 2 0.389 8.777 8.777 21 1HH1 ARG 2 HH21 ARG 2 1.428 11.015 11.015 22 2HH1 ARG 2 HH22 ARG 2 -0.022 11.956 11.956 23 1HH2 ARG 2 HH11 ARG 2 -1.519 10.036 10.036 24 2HH2 ARG 2 HH12 ARG 2 -1.717 11.402 11.402 25 H ASP 3 HN ASP 3 3.927 5.676 5.676 26 HA ASP 3 HA ASP 3 5.383 3.840 3.840 27 1HB ASP 3 HB2 ASP 3 5.460 3.707 3.707 28 2HB ASP 3 HB1 ASP 3 6.216 2.581 2.581 29 H GLY 4 HN GLY 4 3.526 2.332 2.332 30 1HA GLY 4 HA2 GLY 4 1.541 2.186 2.186 31 2HA GLY 4 HA1 GLY 4 1.067 3.223 3.223 32 H TYR 5 HN TYR 5 -0.405 1.054 1.054 33 HA TYR 5 HA TYR 5 1.065 -0.975 -0.975 34 1HB TYR 5 HB2 TYR 5 -1.898 -0.524 -0.524 35 2HB TYR 5 HB1 TYR 5 -1.397 -1.670 -1.670 36 HD1 TYR 5 HD1 TYR 5 -1.173 -0.933 -0.933 37 HD2 TYR 5 HD2 TYR 5 -0.529 -3.821 -3.821 38 HE1 TYR 5 HE1 TYR 5 -1.013 -2.720 -2.720 39 HE2 TYR 5 HE2 TYR 5 -0.439 -5.620 -5.620 40 HH TYR 5 HH TYR 5 -1.257 -6.074 -6.074 41 H ILE 6 HN ILE 6 0.948 -0.908 -0.908 42 HA ILE 6 HA ILE 6 0.243 1.780 1.780 43 HB ILE 6 HB ILE 6 2.597 1.094 1.094 44 1HG1 ILE 6 HG12 ILE 6 0.765 1.701 1.701 45 2HG1 ILE 6 HG11 ILE 6 1.446 2.886 2.886 46 1HG2 ILE 6 HG21 ILE 6 2.196 -1.302 -1.302 47 2HG2 ILE 6 HG23 ILE 6 1.219 -0.914 -0.914 48 3HG2 ILE 6 HG22 ILE 6 2.974 -0.548 -0.548 49 1HD1 ILE 6 HD13 ILE 6 3.773 2.210 2.210 50 2HD1 ILE 6 HD12 ILE 6 2.969 1.183 1.183 51 3HD1 ILE 6 HD11 ILE 6 2.713 2.962 2.962 52 H ALA 7 HN ALA 7 -0.988 1.861 1.861 53 HA ALA 7 HA ALA 7 -2.725 -0.357 -0.357 54 1HB ALA 7 HB3 ALA 7 -3.487 1.465 1.465 55 2HB ALA 7 HB2 ALA 7 -3.976 2.404 2.404 56 3HB ALA 7 HB1 ALA 7 -4.676 0.774 0.774 57 H GLN 8 HN GLN 8 -4.295 0.824 0.824 58 HA GLN 8 HA GLN 8 -2.560 2.151 2.151 59 1HB GLN 8 HB2 GLN 8 -5.505 1.206 1.206 60 2HB GLN 8 HB1 GLN 8 -4.513 1.796 1.796 61 1HG GLN 8 HG2 GLN 8 -2.966 -0.148 -0.148 62 2HG GLN 8 HG1 GLN 8 -3.908 -0.739 -0.739 63 1HE2 GLN 8 HE21 GLN 8 -6.243 -2.469 -2.469 64 2HE2 GLN 8 HE22 GLN 8 -5.536 -2.222 -2.222 65 HA PRO 9 HA PRO 9 -3.529 5.609 5.609 66 1HB PRO 9 HB2 PRO 9 -3.400 7.723 7.723 67 2HB PRO 9 HB1 PRO 9 -2.015 6.643 6.643 68 1HG PRO 9 HG1 PRO 9 -3.963 6.324 6.324 69 2HG PRO 9 HG2 PRO 9 -2.150 6.323 6.323 70 1HD PRO 9 HD1 PRO 9 -3.547 3.958 3.958 71 2HD PRO 9 HD2 PRO 9 -2.048 4.171 4.171 72 H GLU 10 HN GLU 10 -6.163 4.580 4.580 73 HA GLU 10 HA GLU 10 -7.812 6.908 6.908 74 1HB GLU 10 HB2 GLU 10 -8.328 4.523 4.523 75 2HB GLU 10 HB1 GLU 10 -9.470 5.856 5.856 76 1HG GLU 10 HG2 GLU 10 -7.882 7.525 7.525 77 2HG GLU 10 HG1 GLU 10 -6.702 6.219 6.219 78 H ASN 11 HN ASN 11 -6.525 4.607 4.607 79 HA ASN 11 HA ASN 11 -6.957 3.864 3.864 80 1HB ASN 11 HB2 ASN 11 -8.505 5.805 5.805 81 2HB ASN 11 HB1 ASN 11 -9.858 4.816 4.816 82 1HD2 ASN 11 HD21 ASN 11 -10.494 4.194 4.194 83 2HD2 ASN 11 HD22 ASN 11 -11.071 4.739 4.739 84 H CYS 12 HN CYS 12 -6.668 2.008 2.008 85 HA CYS 12 HA CYS 12 -8.777 0.045 0.045 86 1HB CYS 12 HB2 CYS 12 -7.525 0.374 0.374 87 2HB CYS 12 HB1 CYS 12 -8.856 -0.726 -0.726 88 H VAL 13 HN VAL 13 -7.575 -2.038 -2.038 89 HA VAL 13 HA VAL 13 -4.888 -1.507 -1.507 90 HB VAL 13 HB VAL 13 -4.692 -3.989 -3.989 91 1HG1 VAL 13 HG13 VAL 13 -6.860 -2.243 -2.243 92 2HG1 VAL 13 HG12 VAL 13 -6.273 -3.827 -3.827 93 3HG1 VAL 13 HG11 VAL 13 -5.128 -2.472 -2.472 94 1HG2 VAL 13 HG21 VAL 13 -6.428 -4.751 -4.751 95 2HG2 VAL 13 HG23 VAL 13 -6.683 -5.358 -5.358 96 3HG2 VAL 13 HG22 VAL 13 -7.721 -4.027 -4.027 97 H TYR 14 HN TYR 14 -2.991 -2.612 -2.612 98 HA TYR 14 HA TYR 14 -2.999 -2.833 -2.833 99 1HB TYR 14 HB2 TYR 14 -1.079 -1.860 -1.860 100 2HB TYR 14 HB1 TYR 14 -0.361 -3.290 -3.290 101 HD1 TYR 14 HD1 TYR 14 -1.253 -3.133 -3.133 102 HD2 TYR 14 HD2 TYR 14 0.078 -0.061 -0.061 103 HE1 TYR 14 HE1 TYR 14 -0.592 -1.745 -1.745 104 HE2 TYR 14 HE2 TYR 14 0.732 1.340 1.340 105 HH TYR 14 HH TYR 14 0.365 0.241 0.241 106 H HIS 15 HN HIS 15 -2.961 -5.158 -5.158 107 HA HIS 15 HA HIS 15 -3.237 -6.947 -6.947 108 1HB HIS 15 HB2 HIS 15 -3.849 -7.295 -7.295 109 2HB HIS 15 HB1 HIS 15 -3.768 -8.665 -8.665 110 HD1 HIS 15 HD1 HIS 15 -5.793 -5.470 -5.470 111 HD2 HIS 15 HD2 HIS 15 -5.941 -9.057 -9.057 112 HE1 HIS 15 HE1 HIS 15 -8.066 -5.591 -5.591 113 HE2 HIS 15 HE2 HIS 15 -8.099 -7.756 -7.756 114 H CYS 16 HN CYS 16 -1.799 -8.703 -8.703 115 HA CYS 16 HA CYS 16 0.644 -8.661 -8.661 116 1HB CYS 16 HB2 CYS 16 0.965 -6.761 -6.761 117 2HB CYS 16 HB1 CYS 16 0.459 -7.924 -7.924 118 H PHE 17 HN PHE 17 1.602 -10.592 -10.592 119 HA PHE 17 HA PHE 17 -0.563 -12.442 -12.442 120 1HB PHE 17 HB2 PHE 17 2.048 -12.606 -12.606 121 2HB PHE 17 HB1 PHE 17 0.793 -13.886 -13.886 122 HD1 PHE 17 HD2 PHE 17 -1.687 -13.084 -13.084 123 HD2 PHE 17 HD1 PHE 17 1.852 -10.875 -10.875 124 HE1 PHE 17 HE2 PHE 17 -2.945 -11.918 -11.918 125 HE2 PHE 17 HE1 PHE 17 0.568 -9.703 -9.703 126 HZ PHE 17 HZ PHE 17 -1.836 -10.209 -10.209 127 HA PRO 18 HA PRO 18 2.158 -13.296 -13.296 128 1HB PRO 18 HB2 PRO 18 2.498 -16.154 -16.154 129 2HB PRO 18 HB1 PRO 18 2.262 -15.680 -15.680 130 1HG PRO 18 HG1 PRO 18 0.110 -16.513 -16.513 131 2HG PRO 18 HG2 PRO 18 -0.045 -15.023 -15.023 132 1HD PRO 18 HD1 PRO 18 0.336 -15.185 -15.185 133 2HD PRO 18 HD2 PRO 18 -0.634 -14.032 -14.032 134 H GLY 19 HN GLY 19 3.776 -12.194 -12.194 135 1HA GLY 19 HA2 GLY 19 6.234 -12.553 -12.553 136 2HA GLY 19 HA1 GLY 19 6.156 -13.442 -13.442 137 H SER 20 HN SER 20 7.387 -10.619 -10.619 138 HA SER 20 HA SER 20 5.651 -8.738 -8.738 139 1HB SER 20 HB2 SER 20 8.713 -8.497 -8.497 140 2HB SER 20 HB1 SER 20 7.463 -7.222 -7.222 141 HG SER 20 HG SER 20 8.334 -8.047 -8.047 142 H SER 21 HN SER 21 5.869 -10.801 -10.801 143 HA SER 21 HA SER 21 7.968 -10.865 -10.865 144 1HB SER 21 HB2 SER 21 5.096 -11.326 -11.326 145 2HB SER 21 HB1 SER 21 6.601 -12.198 -12.198 146 HG SER 21 HG SER 21 5.337 -13.359 -13.359 147 H GLY 22 HN GLY 22 4.908 -9.129 -9.129 148 1HA GLY 22 HA2 GLY 22 6.447 -7.759 -7.759 149 2HA GLY 22 HA1 GLY 22 4.668 -7.722 -7.722 150 H CYS 23 HN CYS 23 5.511 -7.312 -7.312 151 HA CYS 23 HA CYS 23 4.944 -4.529 -4.529 152 1HB CYS 23 HB2 CYS 23 3.746 -5.999 -5.999 153 2HB CYS 23 HB1 CYS 23 5.200 -5.754 -5.754 154 H ASP 24 HN ASP 24 7.796 -6.397 -6.397 155 HA ASP 24 HA ASP 24 9.444 -4.610 -4.610 156 1HB ASP 24 HB2 ASP 24 9.955 -7.011 -7.011 157 2HB ASP 24 HB1 ASP 24 10.102 -6.470 -6.470 158 H THR 25 HN THR 25 8.888 -4.945 -4.945 159 HA THR 25 HA THR 25 10.131 -2.607 -2.607 160 HB THR 25 HB THR 25 8.129 -3.046 -3.046 161 HG1 THR 25 HG1 THR 25 7.332 -4.910 -4.910 162 1HG2 THR 25 HG22 THR 25 10.616 -2.926 -2.926 163 2HG2 THR 25 HG21 THR 25 10.807 -4.569 -4.569 164 3HG2 THR 25 HG23 THR 25 9.904 -4.359 -4.359 165 H LEU 26 HN LEU 26 6.650 -3.237 -3.237 166 HA LEU 26 HA LEU 26 5.771 -0.773 -0.773 167 1HB LEU 26 HB2 LEU 26 4.534 -2.508 -2.508 168 2HB LEU 26 HB1 LEU 26 3.725 -1.119 -1.119 169 HG LEU 26 HG LEU 26 4.636 -3.647 -3.647 170 1HD1 LEU 26 HD13 LEU 26 2.821 -4.153 -4.153 171 2HD1 LEU 26 HD12 LEU 26 1.845 -2.782 -2.782 172 3HD1 LEU 26 HD11 LEU 26 2.208 -4.196 -4.196 173 1HD2 LEU 26 HD22 LEU 26 3.066 -1.171 -1.171 174 2HD2 LEU 26 HD21 LEU 26 4.649 -1.776 -1.776 175 3HD2 LEU 26 HD23 LEU 26 3.151 -2.732 -2.732 176 H CYS 27 HN CYS 27 6.727 -1.843 -1.843 177 HA CYS 27 HA CYS 27 6.080 0.505 0.505 178 1HB CYS 27 HB2 CYS 27 6.665 -1.759 -1.759 179 2HB CYS 27 HB1 CYS 27 8.384 -1.412 -1.412 180 H LYS 28 HN LYS 28 9.128 -0.497 -0.497 181 HA LYS 28 HA LYS 28 10.455 1.866 1.866 182 1HB LYS 28 HB2 LYS 28 11.114 -0.123 -0.123 183 2HB LYS 28 HB1 LYS 28 12.070 1.375 1.375 184 1HG LYS 28 HG2 LYS 28 12.340 0.698 0.698 185 2HG LYS 28 HG1 LYS 28 11.649 -0.905 -0.905 186 1HD LYS 28 HD2 LYS 28 14.142 0.379 0.379 187 2HD LYS 28 HD1 LYS 28 14.211 -0.757 -0.757 188 1HE LYS 28 HE2 LYS 28 13.039 -1.473 -1.473 189 2HE LYS 28 HE1 LYS 28 14.705 -1.873 -1.873 190 1HZ LYS 28 HZ2 LYS 28 13.703 -3.092 -3.092 191 2HZ LYS 28 HZ1 LYS 28 12.148 -2.789 -2.789 192 3HZ LYS 28 HZ3 LYS 28 13.262 -3.710 -3.710 193 H GLU 29 HN GLU 29 8.523 1.147 1.147 194 HA GLU 29 HA GLU 29 9.320 3.648 3.648 195 1HB GLU 29 HB2 GLU 29 7.581 3.387 3.387 196 2HB GLU 29 HB1 GLU 29 8.571 1.902 1.902 197 1HG GLU 29 HG2 GLU 29 6.741 0.930 0.930 198 2HG GLU 29 HG1 GLU 29 5.717 2.371 2.371 199 H LYS 30 HN LYS 30 6.857 2.827 2.827 200 HA LYS 30 HA LYS 30 5.551 5.408 5.408 201 1HB LYS 30 HB2 LYS 30 5.303 3.127 3.127 202 2HB LYS 30 HB1 LYS 30 4.375 4.660 4.660 203 1HG LYS 30 HG2 LYS 30 4.237 2.813 2.813 204 2HG LYS 30 HG1 LYS 30 3.154 2.671 2.671 205 1HD LYS 30 HD2 LYS 30 1.779 4.223 4.223 206 2HD LYS 30 HD1 LYS 30 3.069 5.462 5.462 207 1HE LYS 30 HE2 LYS 30 2.527 3.488 3.488 208 2HE LYS 30 HE1 LYS 30 1.966 5.207 5.207 209 1HZ LYS 30 HZ3 LYS 30 4.804 4.326 4.326 210 2HZ LYS 30 HZ2 LYS 30 3.976 4.914 4.914 211 3HZ LYS 30 HZ1 LYS 30 4.233 5.923 5.923 212 H GLY 31 HN GLY 31 8.353 4.095 4.095 213 1HA GLY 31 HA2 GLY 31 10.003 5.448 5.448 214 2HA GLY 31 HA1 GLY 31 8.834 6.750 6.750 215 H GLY 32 HN GLY 32 8.421 3.326 3.326 216 1HA GLY 32 HA2 GLY 32 8.852 4.094 4.094 217 2HA GLY 32 HA1 GLY 32 8.099 2.599 2.599 218 H THR 33 HN THR 33 10.442 2.975 2.975 219 HA THR 33 HA THR 33 12.718 2.383 2.383 220 HB THR 33 HB THR 33 12.728 3.553 3.553 221 HG1 THR 33 HG1 THR 33 11.536 4.783 4.783 222 1HG2 THR 33 HG22 THR 33 14.778 3.574 3.574 223 2HG2 THR 33 HG21 THR 33 14.968 4.454 4.454 224 3HG2 THR 33 HG23 THR 33 14.951 2.658 2.658 225 H SER 34 HN SER 34 10.504 0.809 0.809 226 HA SER 34 HA SER 34 11.957 -1.506 -1.506 227 1HB SER 34 HB2 SER 34 11.453 -0.479 -0.479 228 2HB SER 34 HB1 SER 34 11.758 -2.210 -2.210 229 HG SER 34 HG SER 34 13.564 -0.315 -0.315 230 H GLY 35 HN GLY 35 10.091 -3.256 -3.256 231 1HA GLY 35 HA2 GLY 35 7.602 -2.154 -2.154 232 2HA GLY 35 HA1 GLY 35 7.900 -2.638 -2.638 233 H HIS 36 HN HIS 36 6.090 -4.310 -4.310 234 HA HIS 36 HA HIS 36 7.304 -6.759 -6.759 235 1HB HIS 36 HB2 HIS 36 5.888 -5.358 -5.358 236 2HB HIS 36 HB1 HIS 36 6.276 -7.112 -7.112 237 HD1 HIS 36 HD1 HIS 36 9.026 -7.547 -7.547 238 HD2 HIS 36 HD2 HIS 36 7.829 -3.808 -3.808 239 HE1 HIS 36 HE1 HIS 36 11.023 -6.526 -6.526 240 HE2 HIS 36 HE2 HIS 36 10.260 -4.270 -4.270 241 H CYS 37 HN CYS 37 4.779 -7.937 -7.937 242 HA CYS 37 HA CYS 37 2.660 -6.382 -6.382 243 1HB CYS 37 HB2 CYS 37 3.292 -9.180 -9.180 244 2HB CYS 37 HB1 CYS 37 1.719 -8.324 -8.324 245 H GLY 38 HN GLY 38 0.606 -7.656 -7.656 246 1HA GLY 38 HA2 GLY 38 0.999 -9.820 -9.820 247 2HA GLY 38 HA1 GLY 38 1.206 -8.272 -8.272 248 H PHE 39 HN PHE 39 -1.055 -9.314 -9.314 249 HA PHE 39 HA PHE 39 -3.190 -8.565 -8.565 250 1HB PHE 39 HB2 PHE 39 -3.079 -10.938 -10.938 251 2HB PHE 39 HB1 PHE 39 -3.534 -10.024 -10.024 252 HD1 PHE 39 HD2 PHE 39 -4.499 -10.602 -10.602 253 HD2 PHE 39 HD1 PHE 39 -5.910 -9.618 -9.618 254 HE1 PHE 39 HE2 PHE 39 -6.813 -10.661 -10.661 255 HE2 PHE 39 HE1 PHE 39 -8.222 -9.676 -9.676 256 HZ PHE 39 HZ PHE 39 -8.701 -10.220 -10.220 257 H LYS 40 HN LYS 40 -5.019 -7.258 -7.258 258 HA LYS 40 HA LYS 40 -4.686 -6.417 -6.417 259 1HB LYS 40 HB2 LYS 40 -5.037 -3.945 -3.945 260 2HB LYS 40 HB1 LYS 40 -3.396 -4.526 -4.526 261 1HG LYS 40 HG2 LYS 40 -3.797 -3.078 -3.078 262 2HG LYS 40 HG1 LYS 40 -4.007 -4.697 -4.697 263 1HD LYS 40 HD2 LYS 40 -5.644 -3.001 -3.001 264 2HD LYS 40 HD1 LYS 40 -6.457 -4.399 -4.399 265 1HE LYS 40 HE2 LYS 40 -7.501 -2.149 -2.149 266 2HE LYS 40 HE1 LYS 40 -6.963 -3.107 -3.107 267 1HZ LYS 40 HZ1 LYS 40 -4.926 -1.792 -1.792 268 2HZ LYS 40 HZ3 LYS 40 -5.531 -0.828 -0.828 269 3HZ LYS 40 HZ2 LYS 40 -6.328 -0.865 -0.865 270 H VAL 41 HN VAL 41 -7.099 -5.467 -5.467 271 HA VAL 41 HA VAL 41 -8.692 -7.062 -7.062 272 HB VAL 41 HB VAL 41 -9.552 -6.383 -6.383 273 1HG1 VAL 41 HG12 VAL 41 -10.108 -8.710 -8.710 274 2HG1 VAL 41 HG11 VAL 41 -10.834 -8.533 -8.533 275 3HG1 VAL 41 HG13 VAL 41 -11.214 -7.328 -7.328 276 1HG2 VAL 41 HG22 VAL 41 -7.699 -8.727 -8.727 277 2HG2 VAL 41 HG21 VAL 41 -7.327 -7.400 -7.400 278 3HG2 VAL 41 HG23 VAL 41 -8.606 -8.594 -8.594 279 H GLY 42 HN GLY 42 -10.549 -5.955 -5.955 280 1HA GLY 42 HA2 GLY 42 -11.999 -4.002 -4.002 281 2HA GLY 42 HA1 GLY 42 -10.469 -3.073 -3.073 282 H HIS 43 HN HIS 43 -9.299 -3.878 -3.878 283 HA HIS 43 HA HIS 43 -11.275 -4.271 -4.271 284 1HB HIS 43 HB2 HIS 43 -8.387 -3.279 -3.279 285 2HB HIS 43 HB1 HIS 43 -9.278 -3.763 -3.763 286 HD1 HIS 43 HD1 HIS 43 -8.316 -0.898 -0.898 287 HD2 HIS 43 HD2 HIS 43 -12.125 -2.084 -2.084 288 HE1 HIS 43 HE1 HIS 43 -9.815 1.138 1.138 289 HE2 HIS 43 HE2 HIS 43 -12.097 0.383 0.383 290 H GLY 44 HN GLY 44 -7.729 -5.486 -5.486 291 1HA GLY 44 HA2 GLY 44 -8.406 -8.063 -8.063 292 2HA GLY 44 HA1 GLY 44 -8.425 -7.692 -7.692 293 H LEU 45 HN LEU 45 -6.382 -8.956 -8.956 294 HA LEU 45 HA LEU 45 -4.174 -8.321 -8.321 295 1HB LEU 45 HB2 LEU 45 -4.713 -10.515 -10.515 296 2HB LEU 45 HB1 LEU 45 -4.004 -9.724 -9.724 297 HG LEU 45 HG LEU 45 -2.421 -9.835 -9.835 298 1HD1 LEU 45 HD11 LEU 45 -3.357 -12.134 -12.134 299 2HD1 LEU 45 HD13 LEU 45 -2.689 -12.246 -12.246 300 3HD1 LEU 45 HD12 LEU 45 -1.575 -12.111 -12.111 301 1HD2 LEU 45 HD22 LEU 45 -1.383 -8.673 -8.673 302 2HD2 LEU 45 HD21 LEU 45 -0.444 -10.110 -10.110 303 3HD2 LEU 45 HD23 LEU 45 -1.508 -10.232 -10.232 304 H ALA 46 HN ALA 46 -2.250 -7.029 -7.029 305 HA ALA 46 HA ALA 46 -2.824 -5.059 -5.059 306 1HB ALA 46 HB1 ALA 46 -3.973 -4.327 -4.327 307 2HB ALA 46 HB3 ALA 46 -2.418 -4.498 -4.498 308 3HB ALA 46 HB2 ALA 46 -2.600 -3.237 -3.237 309 H CYS 47 HN CYS 47 -0.634 -3.353 -3.353 310 HA CYS 47 HA CYS 47 1.574 -5.296 -5.296 311 1HB CYS 47 HB2 CYS 47 1.400 -4.806 -4.806 312 2HB CYS 47 HB1 CYS 47 1.250 -3.067 -3.067 313 H TRP 48 HN TRP 48 3.612 -3.764 -3.764 314 HA TRP 48 HA TRP 48 2.590 -1.637 -1.637 315 1HB TRP 48 HB2 TRP 48 2.754 -3.556 -3.556 316 2HB TRP 48 HB1 TRP 48 4.282 -4.080 -4.080 317 HD1 TRP 48 HD1 TRP 48 6.538 -2.644 -2.644 318 HE1 TRP 48 HE1 TRP 48 7.146 -0.978 -0.978 319 HE3 TRP 48 HE3 TRP 48 1.901 -2.156 -2.156 320 HZ2 TRP 48 HZ2 TRP 48 5.754 0.404 0.404 321 HZ3 TRP 48 HZ3 TRP 48 1.599 -0.686 -0.686 322 HH2 TRP 48 HH2 TRP 48 3.504 0.589 0.589 323 H CYS 49 HN CYS 49 4.315 0.015 0.015 324 HA CYS 49 HA CYS 49 6.728 -0.395 -0.395 325 1HB CYS 49 HB2 CYS 49 4.682 1.760 1.760 326 2HB CYS 49 HB1 CYS 49 6.437 2.007 2.007 327 H ASN 50 HN ASN 50 8.295 1.143 1.143 328 HA ASN 50 HA ASN 50 7.412 2.684 2.684 329 1HB ASN 50 HB2 ASN 50 10.136 1.322 1.322 330 2HB ASN 50 HB1 ASN 50 9.880 2.533 2.533 331 1HD2 ASN 50 HD21 ASN 50 8.412 0.256 0.256 332 2HD2 ASN 50 HD22 ASN 50 8.685 1.926 1.926 333 H ALA 51 HN ALA 51 7.805 4.846 4.846 334 HA ALA 51 HA ALA 51 8.716 6.703 6.703 335 1HB ALA 51 HB2 ALA 51 10.992 5.793 5.793 336 2HB ALA 51 HB1 ALA 51 11.042 5.304 5.304 337 3HB ALA 51 HB3 ALA 51 10.958 7.047 7.047 338 H LEU 52 HN LEU 52 6.615 6.364 6.364 339 HA LEU 52 HA LEU 52 7.147 6.659 6.659 340 1HB LEU 52 HB2 LEU 52 4.561 6.341 6.341 341 2HB LEU 52 HB1 LEU 52 4.529 6.916 6.916 342 HG LEU 52 HG LEU 52 5.791 4.251 4.251 343 1HD1 LEU 52 HD13 LEU 52 2.934 4.903 4.903 344 2HD1 LEU 52 HD12 LEU 52 3.632 3.250 3.250 345 3HD1 LEU 52 HD11 LEU 52 3.402 4.225 4.225 346 1HD2 LEU 52 HD23 LEU 52 6.547 5.218 5.218 347 2HD2 LEU 52 HD22 LEU 52 5.592 3.717 3.717 348 3HD2 LEU 52 HD21 LEU 52 4.848 5.321 5.321 349 HA PRO 53 HA PRO 53 6.595 11.034 11.034 350 1HB PRO 53 HB2 PRO 53 5.528 11.059 11.059 351 2HB PRO 53 HB1 PRO 53 6.715 12.199 12.199 352 1HG PRO 53 HG1 PRO 53 7.584 10.197 10.197 353 2HG PRO 53 HG2 PRO 53 8.471 10.518 10.518 354 1HD PRO 53 HD1 PRO 53 6.395 8.325 8.325 355 2HD PRO 53 HD2 PRO 53 7.978 8.215 8.215 356 H ASP 54 HN ASP 54 4.895 12.734 12.734 357 HA ASP 54 HA ASP 54 2.584 11.780 11.780 358 1HB ASP 54 HB2 ASP 54 3.193 14.558 14.558 359 2HB ASP 54 HB1 ASP 54 1.816 14.183 14.183 360 H ASN 55 HN ASN 55 3.190 12.597 12.597 361 HA ASN 55 HA ASN 55 0.311 12.771 12.771 362 1HB ASN 55 HB2 ASN 55 0.816 13.496 13.496 363 2HB ASN 55 HB1 ASN 55 1.639 14.521 14.521 364 1HD2 ASN 55 HD21 ASN 55 3.883 12.594 12.594 365 2HD2 ASN 55 HD22 ASN 55 2.151 12.563 12.563 366 H VAL 56 HN VAL 56 1.975 10.179 10.179 367 HA VAL 56 HA VAL 56 0.965 8.640 8.640 368 HB VAL 56 HB VAL 56 2.488 7.608 7.608 369 1HG1 VAL 56 HG12 VAL 56 1.897 6.427 6.427 370 2HG1 VAL 56 HG11 VAL 56 2.826 5.618 5.618 371 3HG1 VAL 56 HG13 VAL 56 1.075 5.947 5.947 372 1HG2 VAL 56 HG21 VAL 56 3.587 8.584 8.584 373 2HG2 VAL 56 HG23 VAL 56 3.977 9.222 9.222 374 3HG2 VAL 56 HG22 VAL 56 4.507 7.576 7.576 375 H GLY 57 HN GLY 57 -1.139 7.815 7.815 376 1HA GLY 57 HA2 GLY 57 -2.209 8.253 8.253 377 2HA GLY 57 HA1 GLY 57 -3.123 7.910 7.910 378 H ILE 58 HN ILE 58 -3.249 6.387 6.387 379 HA ILE 58 HA ILE 58 -2.279 3.800 3.800 380 HB ILE 58 HB ILE 58 -1.291 3.406 3.406 381 1HG1 ILE 58 HG12 ILE 58 -1.275 6.477 6.477 382 2HG1 ILE 58 HG11 ILE 58 -2.366 5.379 5.379 383 1HG2 ILE 58 HG21 ILE 58 -0.072 3.963 3.963 384 2HG2 ILE 58 HG23 ILE 58 0.183 5.622 5.622 385 3HG2 ILE 58 HG22 ILE 58 0.859 4.192 4.192 386 1HD1 ILE 58 HD11 ILE 58 -0.344 4.157 4.157 387 2HD1 ILE 58 HD13 ILE 58 0.721 5.374 5.374 388 3HD1 ILE 58 HD12 ILE 58 -0.426 5.890 5.890 389 H ILE 59 HN ILE 59 -2.955 2.903 2.903 390 HA ILE 59 HA ILE 59 -5.739 2.685 2.685 391 HB ILE 59 HB ILE 59 -4.479 2.038 2.038 392 1HG1 ILE 59 HG12 ILE 59 -2.994 1.002 1.002 393 2HG1 ILE 59 HG11 ILE 59 -3.901 -0.162 -0.162 394 1HG2 ILE 59 HG23 ILE 59 -6.924 1.113 1.113 395 2HG2 ILE 59 HG22 ILE 59 -6.348 0.224 0.224 396 3HG2 ILE 59 HG21 ILE 59 -6.910 1.919 1.919 397 1HD1 ILE 59 HD12 ILE 59 -4.878 0.576 0.576 398 2HD1 ILE 59 HD11 ILE 59 -3.668 -0.733 -0.733 399 3HD1 ILE 59 HD13 ILE 59 -5.331 -0.822 -0.822 400 H VAL 60 HN VAL 60 -7.168 4.191 4.191 401 HA VAL 60 HA VAL 60 -6.653 6.320 6.320 402 HB VAL 60 HB VAL 60 -6.579 6.158 6.158 403 1HG1 VAL 60 HG13 VAL 60 -8.946 6.809 6.809 404 2HG1 VAL 60 HG12 VAL 60 -8.549 8.244 8.244 405 3HG1 VAL 60 HG11 VAL 60 -7.887 8.095 8.095 406 1HG2 VAL 60 HG23 VAL 60 -4.853 7.168 7.168 407 2HG2 VAL 60 HG22 VAL 60 -5.481 8.364 8.364 408 3HG2 VAL 60 HG21 VAL 60 -6.018 8.447 8.447 409 H GLU 61 HN GLU 61 -7.950 3.769 3.769 410 HA GLU 61 HA GLU 61 -10.706 3.909 3.909 411 1HB GLU 61 HB2 GLU 61 -9.617 1.792 1.792 412 2HB GLU 61 HB1 GLU 61 -9.102 1.862 1.862 413 1HG GLU 61 HG2 GLU 61 -11.500 1.661 1.661 414 2HG GLU 61 HG1 GLU 61 -12.021 1.654 1.654 415 H GLY 62 HN GLY 62 -12.428 4.227 4.227 416 1HA GLY 62 HA2 GLY 62 -13.072 4.955 4.955 417 2HA GLY 62 HA1 GLY 62 -11.956 6.307 6.307 418 H GLU 63 HN GLU 63 -12.149 6.235 6.235 419 HA GLU 63 HA GLU 63 -14.973 6.179 6.179 420 1HB GLU 63 HB2 GLU 63 -13.486 8.261 8.261 421 2HB GLU 63 HB1 GLU 63 -12.591 7.181 7.181 422 1HG GLU 63 HG2 GLU 63 -14.274 8.583 8.583 423 2HG GLU 63 HG1 GLU 63 -14.709 6.851 6.851 424 H LYS 64 HN LYS 64 -13.963 5.314 5.314 425 HA LYS 64 HA LYS 64 -13.046 2.644 2.644 426 1HB LYS 64 HB2 LYS 64 -15.782 3.042 3.042 427 2HB LYS 64 HB1 LYS 64 -15.418 2.859 2.859 428 1HG LYS 64 HG2 LYS 64 -16.031 0.700 0.700 429 2HG LYS 64 HG1 LYS 64 -14.239 0.600 0.600 430 1HD LYS 64 HD2 LYS 64 -14.088 1.088 1.088 431 2HD LYS 64 HD1 LYS 64 -15.879 1.089 1.089 432 1HE LYS 64 HE2 LYS 64 -14.114 -1.308 -1.308 433 2HE LYS 64 HE1 LYS 64 -14.898 -1.090 -1.090 434 1HZ LYS 64 HZ1 LYS 64 -16.309 -1.309 -1.309 435 2HZ LYS 64 HZ3 LYS 64 -16.155 -2.526 -2.526 436 3HZ LYS 64 HZ2 LYS 64 -17.034 -1.118 -1.118 437 H CYS 65 HN CYS 65 -13.509 1.705 1.705 438 HA CYS 65 HA CYS 65 -11.327 2.979 2.979 439 1HB CYS 65 HB2 CYS 65 -11.456 0.488 0.488 440 2HB CYS 65 HB1 CYS 65 -13.098 0.503 0.503 441 H HIS 66 HN HIS 66 -11.493 3.915 3.915 442 HA HIS 66 HA HIS 66 -14.046 3.772 3.772 443 1HB HIS 66 HB2 HIS 66 -13.950 6.203 6.203 444 2HB HIS 66 HB1 HIS 66 -14.275 6.025 6.025 445 HD1 HIS 66 HD1 HIS 66 -11.754 7.421 7.421 446 HD2 HIS 66 HD2 HIS 66 -12.110 6.765 6.765 447 HE1 HIS 66 HE1 HIS 66 -9.954 8.786 8.786 448 HE2 HIS 66 HE2 HIS 66 -10.207 8.369 8.369 449 H SER 67 HN SER 67 -13.342 3.981 3.981 450 HA SER 67 HA SER 67 -10.815 4.470 4.470 451 1HB SER 67 HB2 SER 67 -11.495 1.471 1.471 452 2HB SER 67 HB1 SER 67 -10.277 1.986 1.986 453 HG SER 67 HG SER 67 -10.144 2.856 2.856 454 1HN NH2 68 H1 NH2 68 -11.078 3.292 3.292 455 2HN NH2 68 H2 NH2 68 -12.714 3.303 3.303 Start of MODEL 23 1 1H VAL 1 HT2 VAL 1 6.673 12.264 12.264 2 2H VAL 1 HT1 VAL 1 8.074 11.447 11.447 3 3H VAL 1 HT3 VAL 1 8.101 12.387 12.387 4 HA VAL 1 HA VAL 1 6.595 10.953 10.953 5 HB VAL 1 HB VAL 1 7.967 8.814 8.814 6 1HG1 VAL 1 HG13 VAL 1 8.452 10.819 10.819 7 2HG1 VAL 1 HG12 VAL 1 9.541 11.462 11.462 8 3HG1 VAL 1 HG11 VAL 1 9.932 9.914 9.914 9 1HG2 VAL 1 HG23 VAL 1 8.608 8.708 8.708 10 2HG2 VAL 1 HG22 VAL 1 10.039 8.675 8.675 11 3HG2 VAL 1 HG21 VAL 1 9.625 10.184 10.184 12 H ARG 2 HN ARG 2 5.860 8.511 8.511 13 HA ARG 2 HA ARG 2 4.223 8.171 8.171 14 1HB ARG 2 HB2 ARG 2 3.744 7.182 7.182 15 2HB ARG 2 HB1 ARG 2 2.534 7.179 7.179 16 1HG ARG 2 HG2 ARG 2 2.215 9.592 9.592 17 2HG ARG 2 HG1 ARG 2 3.767 9.789 9.789 18 1HD ARG 2 HD2 ARG 2 2.335 10.025 10.025 19 2HD ARG 2 HD1 ARG 2 2.835 8.313 8.313 20 HE ARG 2 HE ARG 2 0.637 7.618 7.618 21 1HH1 ARG 2 HH21 ARG 2 0.928 11.153 11.153 22 2HH1 ARG 2 HH22 ARG 2 -0.780 11.403 11.403 23 1HH2 ARG 2 HH11 ARG 2 -1.666 8.000 8.000 24 2HH2 ARG 2 HH12 ARG 2 -2.260 9.608 9.608 25 H ASP 3 HN ASP 3 3.753 5.734 5.734 26 HA ASP 3 HA ASP 3 5.265 3.888 3.888 27 1HB ASP 3 HB2 ASP 3 5.045 3.681 3.681 28 2HB ASP 3 HB1 ASP 3 5.756 2.458 2.458 29 H GLY 4 HN GLY 4 3.546 2.242 2.242 30 1HA GLY 4 HA2 GLY 4 1.458 2.066 2.066 31 2HA GLY 4 HA1 GLY 4 0.970 2.950 2.950 32 H TYR 5 HN TYR 5 -0.369 0.698 0.698 33 HA TYR 5 HA TYR 5 0.799 -1.314 -1.314 34 1HB TYR 5 HB2 TYR 5 -2.048 -0.684 -0.684 35 2HB TYR 5 HB1 TYR 5 -1.767 -1.879 -1.879 36 HD1 TYR 5 HD1 TYR 5 -0.347 -3.924 -3.924 37 HD2 TYR 5 HD2 TYR 5 -1.637 -1.232 -1.232 38 HE1 TYR 5 HE1 TYR 5 0.093 -5.654 -5.654 39 HE2 TYR 5 HE2 TYR 5 -1.195 -2.964 -2.964 40 HH TYR 5 HH TYR 5 -0.737 -6.256 -6.256 41 H ILE 6 HN ILE 6 0.692 -1.104 -1.104 42 HA ILE 6 HA ILE 6 -0.083 1.626 1.626 43 HB ILE 6 HB ILE 6 2.215 0.942 0.942 44 1HG1 ILE 6 HG12 ILE 6 0.238 1.919 1.919 45 2HG1 ILE 6 HG11 ILE 6 1.202 2.902 2.902 46 1HG2 ILE 6 HG22 ILE 6 1.449 -1.403 -1.403 47 2HG2 ILE 6 HG21 ILE 6 0.834 -0.719 -0.719 48 3HG2 ILE 6 HG23 ILE 6 2.588 -0.616 -0.616 49 1HD1 ILE 6 HD12 ILE 6 3.313 2.047 2.047 50 2HD1 ILE 6 HD11 ILE 6 2.233 1.256 1.256 51 3HD1 ILE 6 HD13 ILE 6 2.221 3.042 3.042 52 H ALA 7 HN ALA 7 -1.596 2.042 2.042 53 HA ALA 7 HA ALA 7 -3.466 -0.031 -0.031 54 1HB ALA 7 HB1 ALA 7 -4.401 1.945 1.945 55 2HB ALA 7 HB3 ALA 7 -3.770 3.053 3.053 56 3HB ALA 7 HB2 ALA 7 -5.088 1.875 1.875 57 H GLN 8 HN GLN 8 -4.476 2.151 2.151 58 HA GLN 8 HA GLN 8 -2.478 2.333 2.333 59 1HB GLN 8 HB2 GLN 8 -5.523 1.719 1.719 60 2HB GLN 8 HB1 GLN 8 -4.404 2.070 2.070 61 1HG GLN 8 HG2 GLN 8 -3.186 -0.020 -0.020 62 2HG GLN 8 HG1 GLN 8 -4.055 -0.348 -0.348 63 1HE2 GLN 8 HE21 GLN 8 -6.849 -1.871 -1.871 64 2HE2 GLN 8 HE22 GLN 8 -5.998 -1.491 -1.491 65 HA PRO 9 HA PRO 9 -3.178 5.754 5.754 66 1HB PRO 9 HB2 PRO 9 -2.555 7.935 7.935 67 2HB PRO 9 HB1 PRO 9 -1.408 6.597 6.597 68 1HG PRO 9 HG1 PRO 9 -3.289 6.794 6.794 69 2HG PRO 9 HG2 PRO 9 -1.495 6.533 6.533 70 1HD PRO 9 HD1 PRO 9 -3.205 4.388 4.388 71 2HD PRO 9 HD2 PRO 9 -1.741 4.311 4.311 72 H GLU 10 HN GLU 10 -5.935 5.124 5.124 73 HA GLU 10 HA GLU 10 -7.171 7.801 7.801 74 1HB GLU 10 HB2 GLU 10 -8.162 4.989 4.989 75 2HB GLU 10 HB1 GLU 10 -9.189 6.463 6.463 76 1HG GLU 10 HG2 GLU 10 -6.635 6.133 6.133 77 2HG GLU 10 HG1 GLU 10 -8.294 5.767 5.767 78 H ASN 11 HN ASN 11 -8.388 4.577 4.577 79 HA ASN 11 HA ASN 11 -7.584 4.847 4.847 80 1HB ASN 11 HB2 ASN 11 -9.826 6.360 6.360 81 2HB ASN 11 HB1 ASN 11 -10.670 4.836 4.836 82 1HD2 ASN 11 HD21 ASN 11 -9.719 3.539 3.539 83 2HD2 ASN 11 HD22 ASN 11 -10.161 2.960 2.960 84 H CYS 12 HN CYS 12 -7.158 2.420 2.420 85 HA CYS 12 HA CYS 12 -8.996 0.658 0.658 86 1HB CYS 12 HB2 CYS 12 -6.754 1.595 1.595 87 2HB CYS 12 HB1 CYS 12 -7.099 -0.144 -0.144 88 H VAL 13 HN VAL 13 -7.011 -1.416 -1.416 89 HA VAL 13 HA VAL 13 -4.959 -1.126 -1.126 90 HB VAL 13 HB VAL 13 -5.016 -3.726 -3.726 91 1HG1 VAL 13 HG12 VAL 13 -7.112 -2.120 -2.120 92 2HG1 VAL 13 HG11 VAL 13 -6.581 -3.812 -3.812 93 3HG1 VAL 13 HG13 VAL 13 -5.401 -2.476 -2.476 94 1HG2 VAL 13 HG21 VAL 13 -6.766 -4.023 -4.023 95 2HG2 VAL 13 HG23 VAL 13 -7.166 -4.836 -4.836 96 3HG2 VAL 13 HG22 VAL 13 -7.994 -3.289 -3.289 97 H TYR 14 HN TYR 14 -3.188 -2.643 -2.643 98 HA TYR 14 HA TYR 14 -3.781 -2.773 -2.773 99 1HB TYR 14 HB2 TYR 14 -1.306 -2.300 -2.300 100 2HB TYR 14 HB1 TYR 14 -1.139 -3.874 -3.874 101 HD1 TYR 14 HD2 TYR 14 -2.632 -3.628 -3.628 102 HD2 TYR 14 HD1 TYR 14 -0.061 -0.840 -0.840 103 HE1 TYR 14 HE2 TYR 14 -2.150 -2.523 -2.523 104 HE2 TYR 14 HE1 TYR 14 0.405 0.289 0.289 105 HH TYR 14 HH TYR 14 -1.157 -0.710 -0.710 106 H HIS 15 HN HIS 15 -2.088 -5.387 -5.387 107 HA HIS 15 HA HIS 15 -3.313 -7.097 -7.097 108 1HB HIS 15 HB2 HIS 15 -3.597 -7.529 -7.529 109 2HB HIS 15 HB1 HIS 15 -3.871 -8.786 -8.786 110 HD1 HIS 15 HD1 HIS 15 -5.657 -6.224 -6.224 111 HD2 HIS 15 HD2 HIS 15 -6.043 -7.898 -7.898 112 HE1 HIS 15 HE1 HIS 15 -7.970 -5.627 -5.627 113 HE2 HIS 15 HE2 HIS 15 -8.160 -6.659 -6.659 114 H CYS 16 HN CYS 16 -1.736 -9.125 -9.125 115 HA CYS 16 HA CYS 16 0.554 -8.656 -8.656 116 1HB CYS 16 HB2 CYS 16 1.024 -6.992 -6.992 117 2HB CYS 16 HB1 CYS 16 0.692 -8.279 -8.279 118 H PHE 17 HN PHE 17 1.687 -10.629 -10.629 119 HA PHE 17 HA PHE 17 -0.261 -12.698 -12.698 120 1HB PHE 17 HB2 PHE 17 2.709 -12.795 -12.795 121 2HB PHE 17 HB1 PHE 17 1.449 -14.052 -14.052 122 HD1 PHE 17 HD2 PHE 17 -0.659 -13.252 -13.252 123 HD2 PHE 17 HD1 PHE 17 3.016 -11.020 -11.020 124 HE1 PHE 17 HE2 PHE 17 -1.185 -12.207 -12.207 125 HE2 PHE 17 HE1 PHE 17 2.476 -9.975 -9.975 126 HZ PHE 17 HZ PHE 17 0.375 -10.556 -10.556 127 HA PRO 18 HA PRO 18 2.267 -13.325 -13.325 128 1HB PRO 18 HB2 PRO 18 2.664 -16.211 -16.211 129 2HB PRO 18 HB1 PRO 18 2.280 -15.664 -15.664 130 1HG PRO 18 HG1 PRO 18 0.292 -16.638 -16.638 131 2HG PRO 18 HG2 PRO 18 -0.005 -15.128 -15.128 132 1HD PRO 18 HD1 PRO 18 0.703 -15.349 -15.349 133 2HD PRO 18 HD2 PRO 18 -0.489 -14.263 -14.263 134 H GLY 19 HN GLY 19 3.812 -12.216 -12.216 135 1HA GLY 19 HA2 GLY 19 6.368 -12.691 -12.691 136 2HA GLY 19 HA1 GLY 19 6.064 -13.576 -13.576 137 H SER 20 HN SER 20 7.551 -10.854 -10.854 138 HA SER 20 HA SER 20 5.760 -8.867 -8.867 139 1HB SER 20 HB2 SER 20 8.793 -8.647 -8.647 140 2HB SER 20 HB1 SER 20 7.660 -7.445 -7.445 141 HG SER 20 HG SER 20 8.995 -8.651 -8.651 142 H SER 21 HN SER 21 7.224 -10.938 -10.938 143 HA SER 21 HA SER 21 8.818 -9.642 -9.642 144 1HB SER 21 HB2 SER 21 6.734 -11.417 -11.417 145 2HB SER 21 HB1 SER 21 8.495 -11.268 -11.268 146 HG SER 21 HG SER 21 8.205 -13.063 -13.063 147 H GLY 22 HN GLY 22 5.359 -9.438 -9.438 148 1HA GLY 22 HA2 GLY 22 6.202 -7.742 -7.742 149 2HA GLY 22 HA1 GLY 22 4.522 -8.179 -8.179 150 H CYS 23 HN CYS 23 4.953 -7.221 -7.221 151 HA CYS 23 HA CYS 23 4.140 -4.531 -4.531 152 1HB CYS 23 HB2 CYS 23 2.853 -6.084 -6.084 153 2HB CYS 23 HB1 CYS 23 4.124 -5.630 -5.630 154 H ASP 24 HN ASP 24 6.934 -6.214 -6.214 155 HA ASP 24 HA ASP 24 8.248 -4.216 -4.216 156 1HB ASP 24 HB2 ASP 24 8.955 -6.692 -6.692 157 2HB ASP 24 HB1 ASP 24 9.513 -6.262 -6.262 158 H THR 25 HN THR 25 8.181 -5.022 -5.022 159 HA THR 25 HA THR 25 9.516 -2.762 -2.762 160 HB THR 25 HB THR 25 7.575 -3.316 -3.316 161 HG1 THR 25 HG1 THR 25 6.887 -5.164 -5.164 162 1HG2 THR 25 HG23 THR 25 10.393 -4.492 -4.492 163 2HG2 THR 25 HG22 THR 25 9.534 -4.516 -4.516 164 3HG2 THR 25 HG21 THR 25 10.029 -2.944 -2.944 165 H LEU 26 HN LEU 26 5.951 -3.191 -3.191 166 HA LEU 26 HA LEU 26 5.255 -0.688 -0.688 167 1HB LEU 26 HB2 LEU 26 3.846 -2.304 -2.304 168 2HB LEU 26 HB1 LEU 26 3.117 -0.934 -0.934 169 HG LEU 26 HG LEU 26 4.037 -3.558 -3.558 170 1HD1 LEU 26 HD11 LEU 26 2.090 -3.872 -3.872 171 2HD1 LEU 26 HD13 LEU 26 1.170 -2.650 -2.650 172 3HD1 LEU 26 HD12 LEU 26 1.673 -4.190 -4.190 173 1HD2 LEU 26 HD22 LEU 26 2.433 -1.175 -1.175 174 2HD2 LEU 26 HD21 LEU 26 4.083 -1.713 -1.713 175 3HD2 LEU 26 HD23 LEU 26 2.668 -2.766 -2.766 176 H CYS 27 HN CYS 27 6.004 -1.726 -1.726 177 HA CYS 27 HA CYS 27 5.515 0.667 0.667 178 1HB CYS 27 HB2 CYS 27 5.998 -1.621 -1.621 179 2HB CYS 27 HB1 CYS 27 7.722 -1.401 -1.401 180 H LYS 28 HN LYS 28 8.500 -0.569 -0.569 181 HA LYS 28 HA LYS 28 10.010 1.647 1.647 182 1HB LYS 28 HB2 LYS 28 10.535 -0.583 -0.583 183 2HB LYS 28 HB1 LYS 28 11.719 0.760 0.760 184 1HG LYS 28 HG2 LYS 28 11.945 0.311 0.311 185 2HG LYS 28 HG1 LYS 28 10.552 -0.821 -0.821 186 1HD LYS 28 HD2 LYS 28 11.786 -2.527 -2.527 187 2HD LYS 28 HD1 LYS 28 13.143 -1.394 -1.394 188 1HE LYS 28 HE2 LYS 28 13.693 -2.995 -2.995 189 2HE LYS 28 HE1 LYS 28 13.760 -1.261 -1.261 190 1HZ LYS 28 HZ1 LYS 28 11.509 -3.143 -3.143 191 2HZ LYS 28 HZ3 LYS 28 12.676 -2.645 -2.645 192 3HZ LYS 28 HZ2 LYS 28 11.581 -1.516 -1.516 193 H GLU 29 HN GLU 29 8.266 1.001 1.001 194 HA GLU 29 HA GLU 29 9.367 3.340 3.340 195 1HB GLU 29 HB2 GLU 29 7.801 3.105 3.105 196 2HB GLU 29 HB1 GLU 29 8.531 1.519 1.519 197 1HG GLU 29 HG2 GLU 29 6.412 0.959 0.959 198 2HG GLU 29 HG1 GLU 29 5.677 2.503 2.503 199 H LYS 30 HN LYS 30 6.781 2.961 2.961 200 HA LYS 30 HA LYS 30 5.815 5.666 5.666 201 1HB LYS 30 HB2 LYS 30 4.800 3.552 3.552 202 2HB LYS 30 HB1 LYS 30 4.112 5.204 5.204 203 1HG LYS 30 HG2 LYS 30 3.668 4.717 4.717 204 2HG LYS 30 HG1 LYS 30 4.265 3.040 3.040 205 1HD LYS 30 HD2 LYS 30 2.422 2.631 2.631 206 2HD LYS 30 HD1 LYS 30 1.863 4.329 4.329 207 1HE LYS 30 HE2 LYS 30 0.439 2.759 2.759 208 2HE LYS 30 HE1 LYS 30 1.331 3.883 3.883 209 1HZ LYS 30 HZ1 LYS 30 2.939 2.135 2.135 210 2HZ LYS 30 HZ3 LYS 30 2.093 1.080 1.080 211 3HZ LYS 30 HZ2 LYS 30 1.369 1.630 1.630 212 H GLY 31 HN GLY 31 8.364 4.259 4.259 213 1HA GLY 31 HA2 GLY 31 9.910 5.486 5.486 214 2HA GLY 31 HA1 GLY 31 8.718 6.784 6.784 215 H GLY 32 HN GLY 32 8.232 3.327 3.327 216 1HA GLY 32 HA2 GLY 32 8.795 4.035 4.035 217 2HA GLY 32 HA1 GLY 32 7.830 2.652 2.652 218 H THR 33 HN THR 33 10.755 3.258 3.258 219 HA THR 33 HA THR 33 12.391 1.942 1.942 220 HB THR 33 HB THR 33 14.214 2.834 2.834 221 HG1 THR 33 HG1 THR 33 13.515 4.325 4.325 222 1HG2 THR 33 HG22 THR 33 13.489 3.925 3.925 223 2HG2 THR 33 HG21 THR 33 12.181 4.802 4.802 224 3HG2 THR 33 HG23 THR 33 13.906 5.158 5.158 225 H SER 34 HN SER 34 10.392 0.816 0.816 226 HA SER 34 HA SER 34 11.715 -1.626 -1.626 227 1HB SER 34 HB2 SER 34 11.455 -0.225 -0.225 228 2HB SER 34 HB1 SER 34 11.571 -2.020 -2.020 229 HG SER 34 HG SER 34 13.456 -0.352 -0.352 230 H GLY 35 HN GLY 35 9.886 -3.226 -3.226 231 1HA GLY 35 HA2 GLY 35 7.447 -2.163 -2.163 232 2HA GLY 35 HA1 GLY 35 7.608 -2.531 -2.531 233 H HIS 36 HN HIS 36 5.974 -4.381 -4.381 234 HA HIS 36 HA HIS 36 7.348 -6.768 -6.768 235 1HB HIS 36 HB2 HIS 36 6.039 -5.897 -5.897 236 2HB HIS 36 HB1 HIS 36 6.580 -7.564 -7.564 237 HD1 HIS 36 HD1 HIS 36 7.748 -4.516 -4.516 238 HD2 HIS 36 HD2 HIS 36 9.558 -7.654 -7.654 239 HE1 HIS 36 HE1 HIS 36 10.231 -4.444 -4.444 240 HE2 HIS 36 HE2 HIS 36 11.285 -6.345 -6.345 241 H CYS 37 HN CYS 37 4.949 -8.183 -8.183 242 HA CYS 37 HA CYS 37 2.723 -6.628 -6.628 243 1HB CYS 37 HB2 CYS 37 3.422 -9.386 -9.386 244 2HB CYS 37 HB1 CYS 37 1.841 -8.553 -8.553 245 H GLY 38 HN GLY 38 0.736 -7.807 -7.807 246 1HA GLY 38 HA2 GLY 38 0.940 -9.855 -9.855 247 2HA GLY 38 HA1 GLY 38 1.507 -8.324 -8.324 248 H PHE 39 HN PHE 39 -0.862 -8.512 -8.512 249 HA PHE 39 HA PHE 39 -2.619 -6.916 -6.916 250 1HB PHE 39 HB2 PHE 39 -3.290 -9.266 -9.266 251 2HB PHE 39 HB1 PHE 39 -3.404 -9.799 -9.799 252 HD1 PHE 39 HD2 PHE 39 -4.789 -6.911 -6.911 253 HD2 PHE 39 HD1 PHE 39 -5.550 -9.944 -9.944 254 HE1 PHE 39 HE2 PHE 39 -7.194 -6.428 -6.428 255 HE2 PHE 39 HE1 PHE 39 -7.945 -9.360 -9.360 256 HZ PHE 39 HZ PHE 39 -8.784 -7.643 -7.643 257 H LYS 40 HN LYS 40 -4.517 -6.934 -6.934 258 HA LYS 40 HA LYS 40 -5.140 -7.229 -7.229 259 1HB LYS 40 HB2 LYS 40 -2.948 -7.398 -7.398 260 2HB LYS 40 HB1 LYS 40 -2.569 -5.710 -5.710 261 1HG LYS 40 HG2 LYS 40 -3.345 -5.892 -5.892 262 2HG LYS 40 HG1 LYS 40 -4.372 -4.825 -4.825 263 1HD LYS 40 HD2 LYS 40 -6.060 -6.755 -6.755 264 2HD LYS 40 HD1 LYS 40 -5.032 -7.707 -7.707 265 1HE LYS 40 HE2 LYS 40 -6.942 -6.677 -6.677 266 2HE LYS 40 HE1 LYS 40 -5.398 -5.912 -5.912 267 1HZ LYS 40 HZ1 LYS 40 -7.226 -4.793 -4.793 268 2HZ LYS 40 HZ3 LYS 40 -7.168 -4.325 -4.325 269 3HZ LYS 40 HZ2 LYS 40 -5.826 -4.065 -4.065 270 H VAL 41 HN VAL 41 -6.460 -6.162 -6.162 271 HA VAL 41 HA VAL 41 -6.507 -3.359 -3.359 272 HB VAL 41 HB VAL 41 -6.374 -4.613 -4.613 273 1HG1 VAL 41 HG11 VAL 41 -5.970 -1.787 -1.787 274 2HG1 VAL 41 HG13 VAL 41 -5.734 -2.222 -2.222 275 3HG1 VAL 41 HG12 VAL 41 -7.375 -2.344 -2.344 276 1HG2 VAL 41 HG23 VAL 41 -3.958 -3.504 -3.504 277 2HG2 VAL 41 HG22 VAL 41 -4.149 -5.164 -5.164 278 3HG2 VAL 41 HG21 VAL 41 -4.002 -3.769 -3.769 279 H GLY 42 HN GLY 42 -8.623 -3.383 -3.383 280 1HA GLY 42 HA2 GLY 42 -10.322 -5.617 -5.617 281 2HA GLY 42 HA1 GLY 42 -10.817 -3.886 -3.886 282 H HIS 43 HN HIS 43 -9.403 -6.089 -6.089 283 HA HIS 43 HA HIS 43 -11.422 -5.583 -5.583 284 1HB HIS 43 HB2 HIS 43 -8.651 -4.418 -4.418 285 2HB HIS 43 HB1 HIS 43 -9.798 -4.902 -4.902 286 HD1 HIS 43 HD1 HIS 43 -8.725 -1.914 -1.914 287 HD2 HIS 43 HD2 HIS 43 -12.598 -3.526 -3.526 288 HE1 HIS 43 HE1 HIS 43 -10.344 0.032 0.032 289 HE2 HIS 43 HE2 HIS 43 -12.672 -0.986 -0.986 290 H GLY 44 HN GLY 44 -8.154 -6.419 -6.419 291 1HA GLY 44 HA2 GLY 44 -8.994 -9.243 -9.243 292 2HA GLY 44 HA1 GLY 44 -8.276 -8.498 -8.498 293 H LEU 45 HN LEU 45 -6.014 -7.396 -7.396 294 HA LEU 45 HA LEU 45 -4.489 -8.512 -8.512 295 1HB LEU 45 HB2 LEU 45 -4.397 -10.309 -10.309 296 2HB LEU 45 HB1 LEU 45 -3.486 -9.060 -9.060 297 HG LEU 45 HG LEU 45 -2.278 -9.223 -9.223 298 1HD1 LEU 45 HD12 LEU 45 -3.475 -11.410 -11.410 299 2HD1 LEU 45 HD11 LEU 45 -2.707 -12.066 -12.066 300 3HD1 LEU 45 HD13 LEU 45 -1.683 -11.611 -11.611 301 1HD2 LEU 45 HD23 LEU 45 -1.128 -8.806 -8.806 302 2HD2 LEU 45 HD22 LEU 45 -0.288 -10.009 -10.009 303 3HD2 LEU 45 HD21 LEU 45 -1.268 -10.568 -10.568 304 H ALA 46 HN ALA 46 -2.094 -7.074 -7.074 305 HA ALA 46 HA ALA 46 -2.949 -4.874 -4.874 306 1HB ALA 46 HB2 ALA 46 -2.249 -4.495 -4.495 307 2HB ALA 46 HB1 ALA 46 -2.392 -3.147 -3.147 308 3HB ALA 46 HB3 ALA 46 -3.841 -4.104 -4.104 309 H CYS 47 HN CYS 47 -0.567 -3.342 -3.342 310 HA CYS 47 HA CYS 47 1.434 -5.468 -5.468 311 1HB CYS 47 HB2 CYS 47 2.438 -3.047 -3.047 312 2HB CYS 47 HB1 CYS 47 3.010 -4.713 -4.713 313 H TRP 48 HN TRP 48 3.531 -3.973 -3.973 314 HA TRP 48 HA TRP 48 2.496 -1.867 -1.867 315 1HB TRP 48 HB2 TRP 48 3.102 -3.859 -3.859 316 2HB TRP 48 HB1 TRP 48 4.669 -3.985 -3.985 317 HD1 TRP 48 HD1 TRP 48 6.581 -2.105 -2.105 318 HE1 TRP 48 HE1 TRP 48 6.813 -0.449 -0.449 319 HE3 TRP 48 HE3 TRP 48 1.894 -2.603 -2.603 320 HZ2 TRP 48 HZ2 TRP 48 5.216 0.401 0.401 321 HZ3 TRP 48 HZ3 TRP 48 1.290 -1.336 -1.336 322 HH2 TRP 48 HH2 TRP 48 2.932 0.140 0.140 323 H CYS 49 HN CYS 49 4.116 -0.056 -0.056 324 HA CYS 49 HA CYS 49 6.469 -0.367 -0.367 325 1HB CYS 49 HB2 CYS 49 4.384 1.804 1.804 326 2HB CYS 49 HB1 CYS 49 6.127 2.012 2.012 327 H ASN 50 HN ASN 50 8.114 1.019 1.019 328 HA ASN 50 HA ASN 50 7.362 2.623 2.623 329 1HB ASN 50 HB2 ASN 50 9.670 0.750 0.750 330 2HB ASN 50 HB1 ASN 50 10.210 2.371 2.371 331 1HD2 ASN 50 HD21 ASN 50 9.669 1.630 1.630 332 2HD2 ASN 50 HD22 ASN 50 10.524 2.529 2.529 333 H ALA 51 HN ALA 51 8.028 4.739 4.739 334 HA ALA 51 HA ALA 51 8.968 6.570 6.570 335 1HB ALA 51 HB3 ALA 51 11.166 5.397 5.397 336 2HB ALA 51 HB2 ALA 51 10.985 5.057 5.057 337 3HB ALA 51 HB1 ALA 51 11.144 6.758 6.758 338 H LEU 52 HN LEU 52 6.676 6.062 6.062 339 HA LEU 52 HA LEU 52 7.146 6.642 6.642 340 1HB LEU 52 HB2 LEU 52 4.565 6.352 6.352 341 2HB LEU 52 HB1 LEU 52 4.556 7.011 7.011 342 HG LEU 52 HG LEU 52 5.712 4.260 4.260 343 1HD1 LEU 52 HD12 LEU 52 2.876 5.036 5.036 344 2HD1 LEU 52 HD11 LEU 52 3.533 3.357 3.357 345 3HD1 LEU 52 HD13 LEU 52 3.315 4.277 4.277 346 1HD2 LEU 52 HD22 LEU 52 6.469 5.318 5.318 347 2HD2 LEU 52 HD21 LEU 52 5.523 3.806 3.806 348 3HD2 LEU 52 HD23 LEU 52 4.764 5.402 5.402 349 HA PRO 53 HA PRO 53 6.905 10.939 10.939 350 1HB PRO 53 HB2 PRO 53 6.683 12.180 12.180 351 2HB PRO 53 HB1 PRO 53 8.214 11.474 11.474 352 1HG PRO 53 HG1 PRO 53 6.237 10.215 10.215 353 2HG PRO 53 HG2 PRO 53 8.042 10.225 10.225 354 1HD PRO 53 HD1 PRO 53 6.514 8.085 8.085 355 2HD PRO 53 HD2 PRO 53 8.182 8.443 8.443 356 H ASP 54 HN ASP 54 5.411 12.852 12.852 357 HA ASP 54 HA ASP 54 2.913 12.014 12.014 358 1HB ASP 54 HB2 ASP 54 3.874 14.802 14.802 359 2HB ASP 54 HB1 ASP 54 2.345 14.461 14.461 360 H ASN 55 HN ASN 55 3.960 12.366 12.366 361 HA ASN 55 HA ASN 55 1.392 13.357 13.357 362 1HB ASN 55 HB2 ASN 55 2.387 13.328 13.328 363 2HB ASN 55 HB1 ASN 55 3.410 14.253 14.253 364 1HD2 ASN 55 HD22 ASN 55 4.987 10.977 10.977 365 2HD2 ASN 55 HD21 ASN 55 3.399 11.590 11.590 366 H VAL 56 HN VAL 56 2.411 10.389 10.389 367 HA VAL 56 HA VAL 56 1.061 8.935 8.935 368 HB VAL 56 HB VAL 56 2.529 7.579 7.579 369 1HG1 VAL 56 HG12 VAL 56 1.966 6.908 6.908 370 2HG1 VAL 56 HG11 VAL 56 2.957 5.897 5.897 371 3HG1 VAL 56 HG13 VAL 56 1.217 6.108 6.108 372 1HG2 VAL 56 HG23 VAL 56 3.803 8.905 8.905 373 2HG2 VAL 56 HG22 VAL 56 4.184 9.223 9.223 374 3HG2 VAL 56 HG21 VAL 56 4.608 7.651 7.651 375 H GLY 57 HN GLY 57 -0.238 6.857 6.857 376 1HA GLY 57 HA2 GLY 57 -1.657 8.100 8.100 377 2HA GLY 57 HA1 GLY 57 -2.558 7.690 7.690 378 H ILE 58 HN ILE 58 -3.150 6.063 6.063 379 HA ILE 58 HA ILE 58 -1.967 3.598 3.598 380 HB ILE 58 HB ILE 58 -1.228 3.374 3.374 381 1HG1 ILE 58 HG12 ILE 58 -1.146 6.431 6.431 382 2HG1 ILE 58 HG11 ILE 58 -2.421 5.459 5.459 383 1HG2 ILE 58 HG21 ILE 58 0.414 3.665 3.665 384 2HG2 ILE 58 HG23 ILE 58 0.533 5.396 5.396 385 3HG2 ILE 58 HG22 ILE 58 1.055 4.130 4.130 386 1HD1 ILE 58 HD13 ILE 58 -0.671 4.300 4.300 387 2HD1 ILE 58 HD12 ILE 58 0.605 5.346 5.346 388 3HD1 ILE 58 HD11 ILE 58 -0.693 6.078 6.078 389 H ILE 59 HN ILE 59 -3.005 2.525 2.525 390 HA ILE 59 HA ILE 59 -5.704 2.719 2.719 391 HB ILE 59 HB ILE 59 -4.843 1.852 1.852 392 1HG1 ILE 59 HG12 ILE 59 -3.157 0.794 0.794 393 2HG1 ILE 59 HG11 ILE 59 -4.367 -0.385 -0.385 394 1HG2 ILE 59 HG22 ILE 59 -6.997 0.933 0.933 395 2HG2 ILE 59 HG21 ILE 59 -6.698 0.182 0.182 396 3HG2 ILE 59 HG23 ILE 59 -7.258 1.874 1.874 397 1HD1 ILE 59 HD13 ILE 59 -5.389 -0.304 -0.304 398 2HD1 ILE 59 HD12 ILE 59 -3.928 0.632 0.632 399 3HD1 ILE 59 HD11 ILE 59 -3.738 -1.032 -1.032 400 H VAL 60 HN VAL 60 -7.383 3.864 3.864 401 HA VAL 60 HA VAL 60 -7.088 5.731 5.731 402 HB VAL 60 HB VAL 60 -7.736 6.384 6.384 403 1HG1 VAL 60 HG11 VAL 60 -8.368 8.054 8.054 404 2HG1 VAL 60 HG13 VAL 60 -8.349 8.703 8.703 405 3HG1 VAL 60 HG12 VAL 60 -9.519 7.424 7.424 406 1HG2 VAL 60 HG23 VAL 60 -5.675 7.621 7.621 407 2HG2 VAL 60 HG22 VAL 60 -5.318 6.577 6.577 408 3HG2 VAL 60 HG21 VAL 60 -6.025 8.206 8.206 409 H GLU 61 HN GLU 61 -9.912 6.119 6.119 410 HA GLU 61 HA GLU 61 -11.215 4.248 4.248 411 1HB GLU 61 HB2 GLU 61 -10.478 2.753 2.753 412 2HB GLU 61 HB1 GLU 61 -11.406 3.851 3.851 413 1HG GLU 61 HG2 GLU 61 -12.665 1.769 1.769 414 2HG GLU 61 HG1 GLU 61 -13.523 3.205 3.205 415 H GLY 62 HN GLY 62 -13.588 4.838 4.838 416 1HA GLY 62 HA2 GLY 62 -14.821 6.805 6.805 417 2HA GLY 62 HA1 GLY 62 -13.495 7.741 7.741 418 H GLU 63 HN GLU 63 -12.912 5.985 5.985 419 HA GLU 63 HA GLU 63 -15.325 6.071 6.071 420 1HB GLU 63 HB2 GLU 63 -12.751 6.947 6.947 421 2HB GLU 63 HB1 GLU 63 -12.771 5.402 5.402 422 1HG GLU 63 HG2 GLU 63 -14.858 7.663 7.663 423 2HG GLU 63 HG1 GLU 63 -13.462 7.407 7.407 424 H LYS 64 HN LYS 64 -12.723 3.692 3.692 425 HA LYS 64 HA LYS 64 -13.637 1.430 1.430 426 1HB LYS 64 HB2 LYS 64 -15.904 2.115 2.115 427 2HB LYS 64 HB1 LYS 64 -15.011 1.831 1.831 428 1HG LYS 64 HG2 LYS 64 -16.372 -0.094 -0.094 429 2HG LYS 64 HG1 LYS 64 -14.669 -0.613 -0.613 430 1HD LYS 64 HD2 LYS 64 -14.839 -0.297 -0.297 431 2HD LYS 64 HD1 LYS 64 -16.494 0.363 0.363 432 1HE LYS 64 HE2 LYS 64 -15.632 -2.521 -2.521 433 2HE LYS 64 HE1 LYS 64 -16.455 -2.036 -2.036 434 1HZ LYS 64 HZ2 LYS 64 -18.313 -1.253 -1.253 435 2HZ LYS 64 HZ1 LYS 64 -17.558 -1.711 -1.711 436 3HZ LYS 64 HZ3 LYS 64 -17.996 -2.891 -2.891 437 H CYS 65 HN CYS 65 -13.515 0.503 0.503 438 HA CYS 65 HA CYS 65 -10.810 1.481 1.481 439 1HB CYS 65 HB2 CYS 65 -10.691 -0.988 -0.988 440 2HB CYS 65 HB1 CYS 65 -12.026 -1.241 -1.241 441 H HIS 66 HN HIS 66 -10.851 2.742 2.742 442 HA HIS 66 HA HIS 66 -13.095 2.353 2.353 443 1HB HIS 66 HB2 HIS 66 -14.049 4.582 4.582 444 2HB HIS 66 HB1 HIS 66 -14.088 3.936 3.936 445 HD1 HIS 66 HD1 HIS 66 -11.342 4.719 4.719 446 HD2 HIS 66 HD2 HIS 66 -13.420 7.200 7.200 447 HE1 HIS 66 HE1 HIS 66 -10.295 7.035 7.035 448 HE2 HIS 66 HE2 HIS 66 -11.648 8.512 8.512 449 H SER 67 HN SER 67 -12.549 4.025 4.025 450 HA SER 67 HA SER 67 -10.274 5.471 5.471 451 1HB SER 67 HB2 SER 67 -10.085 2.644 2.644 452 2HB SER 67 HB1 SER 67 -9.026 4.029 4.029 453 HG SER 67 HG SER 67 -9.218 3.262 3.262 454 1HN NH2 68 H1 NH2 68 -11.803 5.830 5.830 455 2HN NH2 68 H2 NH2 68 -10.223 5.903 5.903 Start of MODEL 24 1 1H VAL 1 HT2 VAL 1 5.713 12.300 12.300 2 2H VAL 1 HT1 VAL 1 6.995 11.520 11.520 3 3H VAL 1 HT3 VAL 1 7.248 12.248 12.248 4 HA VAL 1 HA VAL 1 5.759 10.721 10.721 5 HB VAL 1 HB VAL 1 7.091 8.580 8.580 6 1HG1 VAL 1 HG11 VAL 1 8.720 11.194 11.194 7 2HG1 VAL 1 HG13 VAL 1 9.249 9.550 9.550 8 3HG1 VAL 1 HG12 VAL 1 7.832 10.314 10.314 9 1HG2 VAL 1 HG23 VAL 1 8.513 10.165 10.165 10 2HG2 VAL 1 HG22 VAL 1 7.509 8.685 8.685 11 3HG2 VAL 1 HG21 VAL 1 9.063 8.609 8.609 12 H ARG 2 HN ARG 2 4.716 8.518 8.518 13 HA ARG 2 HA ARG 2 3.619 7.983 7.983 14 1HB ARG 2 HB2 ARG 2 2.635 6.689 6.689 15 2HB ARG 2 HB1 ARG 2 1.947 6.536 6.536 16 1HG ARG 2 HG2 ARG 2 0.407 7.860 7.860 17 2HG ARG 2 HG1 ARG 2 1.468 9.162 9.162 18 1HD ARG 2 HD2 ARG 2 2.113 9.842 9.842 19 2HD ARG 2 HD1 ARG 2 1.970 8.167 8.167 20 HE ARG 2 HE ARG 2 -0.246 8.530 8.530 21 1HH1 ARG 2 HH11 ARG 2 0.766 11.207 11.207 22 2HH1 ARG 2 HH12 ARG 2 -0.717 12.075 12.075 23 1HH2 ARG 2 HH21 ARG 2 -2.206 9.683 9.683 24 2HH2 ARG 2 HH22 ARG 2 -2.415 11.222 11.222 25 H ASP 3 HN ASP 3 3.502 5.447 5.447 26 HA ASP 3 HA ASP 3 5.150 3.962 3.962 27 1HB ASP 3 HB2 ASP 3 4.975 3.378 3.378 28 2HB ASP 3 HB1 ASP 3 5.703 2.314 2.314 29 H GLY 4 HN GLY 4 3.544 2.093 2.093 30 1HA GLY 4 HA2 GLY 4 1.306 2.039 2.039 31 2HA GLY 4 HA1 GLY 4 0.989 2.903 2.903 32 H TYR 5 HN TYR 5 -0.472 0.721 0.721 33 HA TYR 5 HA TYR 5 0.557 -1.370 -1.370 34 1HB TYR 5 HB2 TYR 5 -2.226 -0.429 -0.429 35 2HB TYR 5 HB1 TYR 5 -2.067 -1.712 -1.712 36 HD1 TYR 5 HD1 TYR 5 -0.601 -3.732 -3.732 37 HD2 TYR 5 HD2 TYR 5 -2.088 -1.003 -1.003 38 HE1 TYR 5 HE1 TYR 5 -0.436 -5.493 -5.493 39 HE2 TYR 5 HE2 TYR 5 -1.916 -2.776 -2.776 40 HH TYR 5 HH TYR 5 -1.696 -6.067 -6.067 41 H ILE 6 HN ILE 6 0.478 -1.154 -1.154 42 HA ILE 6 HA ILE 6 -0.284 1.530 1.530 43 HB ILE 6 HB ILE 6 2.001 0.873 0.873 44 1HG1 ILE 6 HG12 ILE 6 0.242 1.209 1.209 45 2HG1 ILE 6 HG11 ILE 6 0.617 2.513 2.513 46 1HG2 ILE 6 HG21 ILE 6 1.679 -1.557 -1.557 47 2HG2 ILE 6 HG23 ILE 6 0.687 -1.272 -1.272 48 3HG2 ILE 6 HG22 ILE 6 2.431 -0.830 -0.830 49 1HD1 ILE 6 HD11 ILE 6 3.120 2.093 2.093 50 2HD1 ILE 6 HD13 ILE 6 2.607 1.021 1.021 51 3HD1 ILE 6 HD12 ILE 6 2.158 2.766 2.766 52 H ALA 7 HN ALA 7 -1.842 1.822 1.822 53 HA ALA 7 HA ALA 7 -3.663 -0.357 -0.357 54 1HB ALA 7 HB2 ALA 7 -4.685 1.667 1.667 55 2HB ALA 7 HB1 ALA 7 -4.106 2.711 2.711 56 3HB ALA 7 HB3 ALA 7 -5.358 1.449 1.449 57 H GLN 8 HN GLN 8 -4.926 1.278 1.278 58 HA GLN 8 HA GLN 8 -2.812 1.347 1.347 59 1HB GLN 8 HB2 GLN 8 -5.894 1.248 1.248 60 2HB GLN 8 HB1 GLN 8 -4.804 1.504 1.504 61 1HG GLN 8 HG2 GLN 8 -3.988 -0.753 -0.753 62 2HG GLN 8 HG1 GLN 8 -4.550 -1.024 -1.024 63 1HE2 GLN 8 HE22 GLN 8 -7.647 -2.332 -2.332 64 2HE2 GLN 8 HE21 GLN 8 -6.417 -2.199 -2.199 65 HA PRO 9 HA PRO 9 -2.434 4.756 4.756 66 1HB PRO 9 HB2 PRO 9 -1.579 6.716 6.716 67 2HB PRO 9 HB1 PRO 9 -0.750 5.146 5.146 68 1HG PRO 9 HG1 PRO 9 -2.878 5.775 5.775 69 2HG PRO 9 HG2 PRO 9 -1.237 5.045 5.045 70 1HD PRO 9 HD1 PRO 9 -3.470 3.457 3.457 71 2HD PRO 9 HD2 PRO 9 -1.920 2.975 2.975 72 H GLU 10 HN GLU 10 -5.320 4.818 4.818 73 HA GLU 10 HA GLU 10 -5.910 7.657 7.657 74 1HB GLU 10 HB2 GLU 10 -7.742 5.695 5.695 75 2HB GLU 10 HB1 GLU 10 -8.028 7.437 7.437 76 1HG GLU 10 HG2 GLU 10 -6.092 8.055 8.055 77 2HG GLU 10 HG1 GLU 10 -5.835 6.316 6.316 78 H ASN 11 HN ASN 11 -7.759 4.454 4.454 79 HA ASN 11 HA ASN 11 -6.707 3.961 3.961 80 1HB ASN 11 HB2 ASN 11 -8.288 5.754 5.754 81 2HB ASN 11 HB1 ASN 11 -9.650 4.962 4.962 82 1HD2 ASN 11 HD22 ASN 11 -9.848 3.817 3.817 83 2HD2 ASN 11 HD21 ASN 11 -10.223 5.243 5.243 84 H CYS 12 HN CYS 12 -7.472 1.792 1.792 85 HA CYS 12 HA CYS 12 -9.308 0.239 0.239 86 1HB CYS 12 HB2 CYS 12 -7.128 0.438 0.438 87 2HB CYS 12 HB1 CYS 12 -8.114 -1.046 -1.046 88 H VAL 13 HN VAL 13 -7.224 -1.919 -1.919 89 HA VAL 13 HA VAL 13 -5.150 -1.431 -1.431 90 HB VAL 13 HB VAL 13 -5.014 -4.000 -4.000 91 1HG1 VAL 13 HG11 VAL 13 -7.109 -2.304 -2.304 92 2HG1 VAL 13 HG13 VAL 13 -6.462 -3.903 -3.903 93 3HG1 VAL 13 HG12 VAL 13 -5.362 -2.502 -2.502 94 1HG2 VAL 13 HG22 VAL 13 -6.820 -4.559 -4.559 95 2HG2 VAL 13 HG21 VAL 13 -7.119 -5.249 -5.249 96 3HG2 VAL 13 HG23 VAL 13 -8.046 -3.792 -3.792 97 H TYR 14 HN TYR 14 -3.267 -2.735 -2.735 98 HA TYR 14 HA TYR 14 -3.618 -3.121 -3.121 99 1HB TYR 14 HB2 TYR 14 -1.331 -2.257 -2.257 100 2HB TYR 14 HB1 TYR 14 -0.888 -3.836 -3.836 101 HD1 TYR 14 HD2 TYR 14 -2.348 -3.882 -3.882 102 HD2 TYR 14 HD1 TYR 14 -0.046 -0.802 -0.802 103 HE1 TYR 14 HE2 TYR 14 -1.936 -2.820 -2.820 104 HE2 TYR 14 HE1 TYR 14 0.368 0.254 0.254 105 HH TYR 14 HH TYR 14 -0.276 0.323 0.323 106 H HIS 15 HN HIS 15 -1.594 -5.456 -5.456 107 HA HIS 15 HA HIS 15 -2.665 -7.181 -7.181 108 1HB HIS 15 HB2 HIS 15 -2.910 -7.958 -7.958 109 2HB HIS 15 HB1 HIS 15 -2.982 -9.100 -9.100 110 HD1 HIS 15 HD1 HIS 15 -5.129 -6.540 -6.540 111 HD2 HIS 15 HD2 HIS 15 -5.227 -8.859 -8.859 112 HE1 HIS 15 HE1 HIS 15 -7.492 -6.415 -6.415 113 HE2 HIS 15 HE2 HIS 15 -7.493 -7.795 -7.795 114 H CYS 16 HN CYS 16 -0.931 -9.334 -9.334 115 HA CYS 16 HA CYS 16 1.501 -8.144 -8.144 116 1HB CYS 16 HB2 CYS 16 1.239 -7.480 -7.480 117 2HB CYS 16 HB1 CYS 16 1.008 -9.201 -9.201 118 H PHE 17 HN PHE 17 2.967 -10.314 -10.314 119 HA PHE 17 HA PHE 17 1.183 -12.601 -12.601 120 1HB PHE 17 HB2 PHE 17 3.693 -11.805 -11.805 121 2HB PHE 17 HB1 PHE 17 2.863 -13.403 -13.403 122 HD1 PHE 17 HD2 PHE 17 0.322 -13.403 -13.403 123 HD2 PHE 17 HD1 PHE 17 2.815 -9.955 -9.955 124 HE1 PHE 17 HE2 PHE 17 -1.340 -12.502 -12.502 125 HE2 PHE 17 HE1 PHE 17 1.129 -9.053 -9.053 126 HZ PHE 17 HZ PHE 17 -0.941 -10.329 -10.329 127 HA PRO 18 HA PRO 18 3.768 -13.142 -13.142 128 1HB PRO 18 HB2 PRO 18 3.185 -16.099 -16.099 129 2HB PRO 18 HB1 PRO 18 3.286 -15.359 -15.359 130 1HG PRO 18 HG1 PRO 18 0.854 -15.714 -15.714 131 2HG PRO 18 HG2 PRO 18 1.209 -14.149 -14.149 132 1HD PRO 18 HD1 PRO 18 1.150 -14.723 -14.723 133 2HD PRO 18 HD2 PRO 18 0.756 -13.196 -13.196 134 H GLY 19 HN GLY 19 5.938 -12.749 -12.749 135 1HA GLY 19 HA2 GLY 19 8.059 -14.094 -14.094 136 2HA GLY 19 HA1 GLY 19 7.351 -14.093 -14.093 137 H SER 20 HN SER 20 5.850 -11.761 -11.761 138 HA SER 20 HA SER 20 5.727 -9.642 -9.642 139 1HB SER 20 HB2 SER 20 8.586 -9.278 -9.278 140 2HB SER 20 HB1 SER 20 7.231 -8.091 -8.091 141 HG SER 20 HG SER 20 7.519 -10.544 -10.544 142 H SER 21 HN SER 21 7.130 -11.382 -11.382 143 HA SER 21 HA SER 21 9.066 -10.314 -10.314 144 1HB SER 21 HB2 SER 21 6.815 -11.522 -11.522 145 2HB SER 21 HB1 SER 21 8.536 -12.018 -12.018 146 HG SER 21 HG SER 21 7.134 -13.494 -13.494 147 H GLY 22 HN GLY 22 5.608 -9.622 -9.622 148 1HA GLY 22 HA2 GLY 22 6.419 -7.846 -7.846 149 2HA GLY 22 HA1 GLY 22 4.752 -8.305 -8.305 150 H CYS 23 HN CYS 23 5.553 -7.605 -7.605 151 HA CYS 23 HA CYS 23 4.476 -4.953 -4.953 152 1HB CYS 23 HB2 CYS 23 3.519 -6.498 -6.498 153 2HB CYS 23 HB1 CYS 23 5.044 -6.307 -6.307 154 H ASP 24 HN ASP 24 7.681 -6.337 -6.337 155 HA ASP 24 HA ASP 24 8.807 -4.101 -4.101 156 1HB ASP 24 HB2 ASP 24 9.981 -6.321 -6.321 157 2HB ASP 24 HB1 ASP 24 10.183 -5.936 -5.936 158 H THR 25 HN THR 25 8.253 -4.869 -4.869 159 HA THR 25 HA THR 25 9.143 -2.516 -2.516 160 HB THR 25 HB THR 25 6.621 -3.409 -3.409 161 HG1 THR 25 HG1 THR 25 6.858 -5.331 -5.331 162 1HG2 THR 25 HG23 THR 25 9.609 -3.598 -3.598 163 2HG2 THR 25 HG22 THR 25 8.198 -3.832 -3.832 164 3HG2 THR 25 HG21 THR 25 8.488 -2.226 -2.226 165 H LEU 26 HN LEU 26 5.819 -3.351 -3.351 166 HA LEU 26 HA LEU 26 4.669 -0.954 -0.954 167 1HB LEU 26 HB2 LEU 26 3.840 -2.767 -2.767 168 2HB LEU 26 HB1 LEU 26 2.836 -1.474 -1.474 169 HG LEU 26 HG LEU 26 3.814 -3.967 -3.967 170 1HD1 LEU 26 HD13 LEU 26 1.112 -3.338 -3.338 171 2HD1 LEU 26 HD12 LEU 26 1.407 -4.717 -4.717 172 3HD1 LEU 26 HD11 LEU 26 2.272 -4.632 -4.632 173 1HD2 LEU 26 HD23 LEU 26 3.382 -2.039 -2.039 174 2HD2 LEU 26 HD22 LEU 26 2.147 -3.326 -3.326 175 3HD2 LEU 26 HD21 LEU 26 1.742 -1.829 -1.829 176 H CYS 27 HN CYS 27 6.057 -1.954 -1.954 177 HA CYS 27 HA CYS 27 5.404 0.369 0.369 178 1HB CYS 27 HB2 CYS 27 6.303 -1.873 -1.873 179 2HB CYS 27 HB1 CYS 27 7.945 -1.313 -1.313 180 H LYS 28 HN LYS 28 8.332 -0.440 -0.440 181 HA LYS 28 HA LYS 28 9.647 1.970 1.970 182 1HB LYS 28 HB2 LYS 28 10.068 -0.135 -0.135 183 2HB LYS 28 HB1 LYS 28 10.959 1.426 1.426 184 1HG LYS 28 HG2 LYS 28 11.933 1.132 1.132 185 2HG LYS 28 HG1 LYS 28 11.026 -0.401 -0.401 186 1HD LYS 28 HD2 LYS 28 12.265 -1.535 -1.535 187 2HD LYS 28 HD1 LYS 28 12.970 -0.002 -0.002 188 1HE LYS 28 HE2 LYS 28 14.312 0.294 0.294 189 2HE LYS 28 HE1 LYS 28 13.565 -1.174 -1.174 190 1HZ LYS 28 HZ1 LYS 28 15.133 -1.159 -1.159 191 2HZ LYS 28 HZ3 LYS 28 15.736 -1.573 -1.573 192 3HZ LYS 28 HZ2 LYS 28 14.509 -2.508 -2.508 193 H GLU 29 HN GLU 29 7.555 1.056 1.056 194 HA GLU 29 HA GLU 29 8.070 3.571 3.571 195 1HB GLU 29 HB2 GLU 29 6.465 3.013 3.013 196 2HB GLU 29 HB1 GLU 29 7.511 1.600 1.600 197 1HG GLU 29 HG2 GLU 29 5.586 0.770 0.770 198 2HG GLU 29 HG1 GLU 29 4.552 2.042 2.042 199 H LYS 30 HN LYS 30 5.718 2.597 2.597 200 HA LYS 30 HA LYS 30 4.238 5.081 5.081 201 1HB LYS 30 HB2 LYS 30 4.022 3.051 3.051 202 2HB LYS 30 HB1 LYS 30 2.978 4.498 4.498 203 1HG LYS 30 HG2 LYS 30 3.082 1.983 1.983 204 2HG LYS 30 HG1 LYS 30 1.757 2.530 2.530 205 1HD LYS 30 HD2 LYS 30 1.398 4.514 4.514 206 2HD LYS 30 HD1 LYS 30 2.723 3.903 3.903 207 1HE LYS 30 HE2 LYS 30 1.449 1.735 1.735 208 2HE LYS 30 HE1 LYS 30 0.075 2.433 2.433 209 1HZ LYS 30 HZ2 LYS 30 1.193 3.517 3.517 210 2HZ LYS 30 HZ1 LYS 30 -0.242 2.638 2.638 211 3HZ LYS 30 HZ3 LYS 30 -0.105 4.169 4.169 212 H GLY 31 HN GLY 31 7.077 3.997 3.997 213 1HA GLY 31 HA2 GLY 31 8.619 5.577 5.577 214 2HA GLY 31 HA1 GLY 31 7.335 6.777 6.777 215 H GLY 32 HN GLY 32 7.418 3.377 3.377 216 1HA GLY 32 HA2 GLY 32 8.093 4.300 4.300 217 2HA GLY 32 HA1 GLY 32 7.397 2.707 2.707 218 H THR 33 HN THR 33 9.840 2.953 2.953 219 HA THR 33 HA THR 33 11.999 3.052 3.052 220 HB THR 33 HB THR 33 12.112 2.471 2.471 221 HG1 THR 33 HG1 THR 33 11.123 4.462 4.462 222 1HG2 THR 33 HG22 THR 33 14.229 3.401 3.401 223 2HG2 THR 33 HG21 THR 33 14.483 3.384 3.384 224 3HG2 THR 33 HG23 THR 33 14.234 1.844 1.844 225 H SER 34 HN SER 34 10.282 0.659 0.659 226 HA SER 34 HA SER 34 11.100 -1.451 -1.451 227 1HB SER 34 HB2 SER 34 12.050 -1.504 -1.504 228 2HB SER 34 HB1 SER 34 12.331 -2.762 -2.762 229 HG SER 34 HG SER 34 13.295 -0.592 -0.592 230 H GLY 35 HN GLY 35 9.759 -3.392 -3.392 231 1HA GLY 35 HA2 GLY 35 7.744 -2.640 -2.640 232 2HA GLY 35 HA1 GLY 35 7.266 -2.512 -2.512 233 H HIS 36 HN HIS 36 6.055 -4.701 -4.701 234 HA HIS 36 HA HIS 36 7.309 -6.908 -6.908 235 1HB HIS 36 HB2 HIS 36 7.547 -8.269 -8.269 236 2HB HIS 36 HB1 HIS 36 8.758 -6.964 -6.964 237 HD1 HIS 36 HD1 HIS 36 7.958 -4.728 -4.728 238 HD2 HIS 36 HD2 HIS 36 6.151 -8.401 -8.401 239 HE1 HIS 36 HE1 HIS 36 6.976 -4.526 -4.526 240 HE2 HIS 36 HE2 HIS 36 5.918 -6.770 -6.770 241 H CYS 37 HN CYS 37 5.548 -8.761 -8.761 242 HA CYS 37 HA CYS 37 3.056 -7.522 -7.522 243 1HB CYS 37 HB2 CYS 37 3.518 -10.306 -10.306 244 2HB CYS 37 HB1 CYS 37 1.993 -9.725 -9.725 245 H GLY 38 HN GLY 38 0.953 -8.027 -8.027 246 1HA GLY 38 HA2 GLY 38 1.359 -8.177 -8.177 247 2HA GLY 38 HA1 GLY 38 1.099 -6.449 -6.449 248 H PHE 39 HN PHE 39 -1.144 -7.619 -7.619 249 HA PHE 39 HA PHE 39 -2.999 -7.908 -7.908 250 1HB PHE 39 HB2 PHE 39 -2.380 -10.285 -10.285 251 2HB PHE 39 HB1 PHE 39 -2.951 -9.724 -9.724 252 HD1 PHE 39 HD2 PHE 39 -5.482 -8.730 -8.730 253 HD2 PHE 39 HD1 PHE 39 -3.838 -11.478 -11.478 254 HE1 PHE 39 HE2 PHE 39 -7.750 -9.541 -9.541 255 HE2 PHE 39 HE1 PHE 39 -6.112 -12.270 -12.270 256 HZ PHE 39 HZ PHE 39 -8.077 -11.307 -11.307 257 H LYS 40 HN LYS 40 -4.792 -6.580 -6.580 258 HA LYS 40 HA LYS 40 -4.357 -5.225 -5.225 259 1HB LYS 40 HB2 LYS 40 -3.781 -3.750 -3.750 260 2HB LYS 40 HB1 LYS 40 -5.461 -3.933 -3.933 261 1HG LYS 40 HG2 LYS 40 -4.694 -2.783 -2.783 262 2HG LYS 40 HG1 LYS 40 -4.808 -1.803 -1.803 263 1HD LYS 40 HD2 LYS 40 -7.205 -2.543 -2.543 264 2HD LYS 40 HD1 LYS 40 -7.151 -3.285 -3.285 265 1HE LYS 40 HE2 LYS 40 -6.596 -0.299 -0.299 266 2HE LYS 40 HE1 LYS 40 -8.161 -0.971 -0.971 267 1HZ LYS 40 HZ2 LYS 40 -5.546 -1.126 -1.126 268 2HZ LYS 40 HZ1 LYS 40 -6.823 -0.057 -0.057 269 3HZ LYS 40 HZ3 LYS 40 -7.038 -1.726 -1.726 270 H VAL 41 HN VAL 41 -5.880 -6.323 -6.323 271 HA VAL 41 HA VAL 41 -8.041 -7.578 -7.578 272 HB VAL 41 HB VAL 41 -7.901 -7.156 -7.156 273 1HG1 VAL 41 HG13 VAL 41 -8.864 -9.466 -9.466 274 2HG1 VAL 41 HG12 VAL 41 -8.944 -9.434 -9.434 275 3HG1 VAL 41 HG11 VAL 41 -9.923 -8.268 -8.268 276 1HG2 VAL 41 HG22 VAL 41 -6.185 -9.102 -9.102 277 2HG2 VAL 41 HG21 VAL 41 -5.590 -7.812 -7.812 278 3HG2 VAL 41 HG23 VAL 41 -6.462 -9.236 -9.236 279 H GLY 42 HN GLY 42 -10.012 -6.724 -6.724 280 1HA GLY 42 HA2 GLY 42 -11.770 -5.237 -5.237 281 2HA GLY 42 HA1 GLY 42 -10.471 -3.974 -3.974 282 H HIS 43 HN HIS 43 -9.157 -5.082 -5.082 283 HA HIS 43 HA HIS 43 -11.248 -4.863 -4.863 284 1HB HIS 43 HB2 HIS 43 -8.333 -3.920 -3.920 285 2HB HIS 43 HB1 HIS 43 -9.282 -4.156 -4.156 286 HD1 HIS 43 HD1 HIS 43 -9.286 -1.744 -1.744 287 HD2 HIS 43 HD2 HIS 43 -10.808 -2.248 -2.248 288 HE1 HIS 43 HE1 HIS 43 -10.270 0.483 0.483 289 HE2 HIS 43 HE2 HIS 43 -11.143 0.144 0.144 290 H GLY 44 HN GLY 44 -7.784 -6.210 -6.210 291 1HA GLY 44 HA2 GLY 44 -8.389 -8.757 -8.757 292 2HA GLY 44 HA1 GLY 44 -8.339 -7.893 -7.893 293 H LEU 45 HN LEU 45 -6.514 -9.331 -9.331 294 HA LEU 45 HA LEU 45 -3.984 -9.061 -9.061 295 1HB LEU 45 HB2 LEU 45 -4.574 -11.014 -11.014 296 2HB LEU 45 HB1 LEU 45 -5.111 -9.967 -9.967 297 HG LEU 45 HG LEU 45 -2.760 -9.324 -9.324 298 1HD1 LEU 45 HD13 LEU 45 -1.971 -11.401 -11.401 299 2HD1 LEU 45 HD12 LEU 45 -0.861 -10.626 -10.626 300 3HD1 LEU 45 HD11 LEU 45 -1.669 -9.624 -9.624 301 1HD2 LEU 45 HD23 LEU 45 -3.349 -12.350 -12.350 302 2HD2 LEU 45 HD22 LEU 45 -3.820 -11.177 -11.177 303 3HD2 LEU 45 HD21 LEU 45 -2.084 -11.555 -11.555 304 H ALA 46 HN ALA 46 -2.271 -7.469 -7.469 305 HA ALA 46 HA ALA 46 -3.229 -5.311 -5.311 306 1HB ALA 46 HB2 ALA 46 -3.916 -4.764 -4.764 307 2HB ALA 46 HB1 ALA 46 -2.181 -4.925 -4.925 308 3HB ALA 46 HB3 ALA 46 -2.707 -3.616 -3.616 309 H CYS 47 HN CYS 47 -0.851 -3.623 -3.623 310 HA CYS 47 HA CYS 47 1.214 -5.663 -5.663 311 1HB CYS 47 HB2 CYS 47 1.075 -5.197 -5.197 312 2HB CYS 47 HB1 CYS 47 1.249 -3.457 -3.457 313 H TRP 48 HN TRP 48 3.314 -4.264 -4.264 314 HA TRP 48 HA TRP 48 2.293 -2.086 -2.086 315 1HB TRP 48 HB2 TRP 48 2.708 -4.116 -4.116 316 2HB TRP 48 HB1 TRP 48 4.323 -4.314 -4.314 317 HD1 TRP 48 HD1 TRP 48 6.268 -2.643 -2.643 318 HE1 TRP 48 HE1 TRP 48 6.525 -0.996 -0.996 319 HE3 TRP 48 HE3 TRP 48 1.436 -2.674 -2.674 320 HZ2 TRP 48 HZ2 TRP 48 4.834 0.066 0.066 321 HZ3 TRP 48 HZ3 TRP 48 0.801 -1.361 -1.361 322 HH2 TRP 48 HH2 TRP 48 2.486 -0.020 -0.020 323 H CYS 49 HN CYS 49 3.835 -0.274 -0.274 324 HA CYS 49 HA CYS 49 6.260 -0.635 -0.635 325 1HB CYS 49 HB2 CYS 49 4.033 1.363 1.363 326 2HB CYS 49 HB1 CYS 49 5.742 1.816 1.816 327 H ASN 50 HN ASN 50 7.911 0.739 0.739 328 HA ASN 50 HA ASN 50 7.242 2.224 2.224 329 1HB ASN 50 HB2 ASN 50 9.414 0.265 0.265 330 2HB ASN 50 HB1 ASN 50 10.084 1.841 1.841 331 1HD2 ASN 50 HD21 ASN 50 9.147 1.488 1.488 332 2HD2 ASN 50 HD22 ASN 50 9.998 2.385 2.385 333 H ALA 51 HN ALA 51 7.598 4.287 4.287 334 HA ALA 51 HA ALA 51 8.039 6.256 6.256 335 1HB ALA 51 HB1 ALA 51 10.417 5.817 5.817 336 2HB ALA 51 HB3 ALA 51 10.514 5.348 5.348 337 3HB ALA 51 HB2 ALA 51 10.118 7.049 7.049 338 H LEU 52 HN LEU 52 6.064 6.393 6.393 339 HA LEU 52 HA LEU 52 6.194 6.496 6.496 340 1HB LEU 52 HB2 LEU 52 4.229 5.458 5.458 341 2HB LEU 52 HB1 LEU 52 3.482 6.870 6.870 342 HG LEU 52 HG LEU 52 3.060 5.894 5.894 343 1HD1 LEU 52 HD11 LEU 52 5.564 4.129 4.129 344 2HD1 LEU 52 HD13 LEU 52 4.329 4.147 4.147 345 3HD1 LEU 52 HD12 LEU 52 5.304 5.609 5.609 346 1HD2 LEU 52 HD21 LEU 52 2.097 4.421 4.421 347 2HD2 LEU 52 HD23 LEU 52 2.513 3.479 3.479 348 3HD2 LEU 52 HD22 LEU 52 3.567 3.388 3.388 349 HA PRO 53 HA PRO 53 5.970 10.802 10.802 350 1HB PRO 53 HB2 PRO 53 5.965 12.129 12.129 351 2HB PRO 53 HB1 PRO 53 7.453 11.407 11.407 352 1HG PRO 53 HG1 PRO 53 5.669 10.238 10.238 353 2HG PRO 53 HG2 PRO 53 7.473 10.254 10.254 354 1HD PRO 53 HD1 PRO 53 5.745 8.108 8.108 355 2HD PRO 53 HD2 PRO 53 7.411 8.308 8.308 356 H ASP 54 HN ASP 54 4.418 12.715 12.715 357 HA ASP 54 HA ASP 54 1.890 11.499 11.499 358 1HB ASP 54 HB2 ASP 54 2.764 14.432 14.432 359 2HB ASP 54 HB1 ASP 54 1.238 13.789 13.789 360 H ASN 55 HN ASN 55 3.053 11.875 11.875 361 HA ASN 55 HA ASN 55 0.685 13.214 13.214 362 1HB ASN 55 HB2 ASN 55 1.810 13.150 13.150 363 2HB ASN 55 HB1 ASN 55 2.823 14.011 14.011 364 1HD2 ASN 55 HD21 ASN 55 4.184 10.572 10.572 365 2HD2 ASN 55 HD22 ASN 55 2.512 11.031 11.031 366 H VAL 56 HN VAL 56 1.496 10.257 10.257 367 HA VAL 56 HA VAL 56 0.322 8.765 8.765 368 HB VAL 56 HB VAL 56 1.856 7.549 7.549 369 1HG1 VAL 56 HG12 VAL 56 1.288 6.688 6.688 370 2HG1 VAL 56 HG11 VAL 56 2.241 5.743 5.743 371 3HG1 VAL 56 HG13 VAL 56 0.485 6.021 6.021 372 1HG2 VAL 56 HG23 VAL 56 3.083 8.701 8.701 373 2HG2 VAL 56 HG22 VAL 56 3.424 9.238 9.238 374 3HG2 VAL 56 HG21 VAL 56 3.921 7.608 7.608 375 H GLY 57 HN GLY 57 -1.741 7.713 7.713 376 1HA GLY 57 HA2 GLY 57 -2.676 8.281 8.281 377 2HA GLY 57 HA1 GLY 57 -3.667 7.948 7.948 378 H ILE 58 HN ILE 58 -3.755 6.458 6.458 379 HA ILE 58 HA ILE 58 -2.681 3.859 3.859 380 HB ILE 58 HB ILE 58 -1.908 3.416 3.416 381 1HG1 ILE 58 HG12 ILE 58 -2.167 6.473 6.473 382 2HG1 ILE 58 HG11 ILE 58 -3.206 5.239 5.239 383 1HG2 ILE 58 HG22 ILE 58 -0.459 4.157 4.157 384 2HG2 ILE 58 HG21 ILE 58 -0.463 5.818 5.818 385 3HG2 ILE 58 HG23 ILE 58 0.230 4.432 4.432 386 1HD1 ILE 58 HD12 ILE 58 -1.101 4.167 4.167 387 2HD1 ILE 58 HD11 ILE 58 -0.154 5.555 5.555 388 3HD1 ILE 58 HD13 ILE 58 -1.419 5.849 5.849 389 H ILE 59 HN ILE 59 -3.686 2.930 2.930 390 HA ILE 59 HA ILE 59 -6.193 2.315 2.315 391 HB ILE 59 HB ILE 59 -5.622 1.689 1.689 392 1HG1 ILE 59 HG12 ILE 59 -3.502 1.135 1.135 393 2HG1 ILE 59 HG11 ILE 59 -4.446 -0.305 -0.305 394 1HG2 ILE 59 HG22 ILE 59 -7.164 0.374 0.374 395 2HG2 ILE 59 HG21 ILE 59 -6.796 -0.496 -0.496 396 3HG2 ILE 59 HG23 ILE 59 -7.830 0.960 0.960 397 1HD1 ILE 59 HD12 ILE 59 -5.271 -0.291 -0.291 398 2HD1 ILE 59 HD11 ILE 59 -3.805 0.732 0.732 399 3HD1 ILE 59 HD13 ILE 59 -3.627 -0.926 -0.926 400 H VAL 60 HN VAL 60 -5.506 5.337 5.337 401 HA VAL 60 HA VAL 60 -8.268 5.572 5.572 402 HB VAL 60 HB VAL 60 -7.778 7.288 7.288 403 1HG1 VAL 60 HG11 VAL 60 -9.931 6.368 6.368 404 2HG1 VAL 60 HG13 VAL 60 -9.481 4.737 4.737 405 3HG1 VAL 60 HG12 VAL 60 -9.839 6.038 6.038 406 1HG2 VAL 60 HG23 VAL 60 -7.210 4.302 4.302 407 2HG2 VAL 60 HG22 VAL 60 -6.035 5.665 5.665 408 3HG2 VAL 60 HG21 VAL 60 -7.526 5.610 5.610 409 H GLU 61 HN GLU 61 -8.823 7.938 7.938 410 HA GLU 61 HA GLU 61 -7.219 9.817 9.817 411 1HB GLU 61 HB2 GLU 61 -7.042 8.083 8.083 412 2HB GLU 61 HB1 GLU 61 -8.782 7.763 7.763 413 1HG GLU 61 HG2 GLU 61 -8.471 9.067 9.067 414 2HG GLU 61 HG1 GLU 61 -9.257 10.150 10.150 415 H GLY 62 HN GLY 62 -10.209 7.891 7.891 416 1HA GLY 62 HA2 GLY 62 -11.706 9.159 9.159 417 2HA GLY 62 HA1 GLY 62 -12.310 9.373 9.373 418 H GLU 63 HN GLU 63 -13.509 7.258 7.258 419 HA GLU 63 HA GLU 63 -11.936 4.906 4.906 420 1HB GLU 63 HB2 GLU 63 -12.926 5.271 5.271 421 2HB GLU 63 HB1 GLU 63 -14.553 5.083 5.083 422 1HG GLU 63 HG2 GLU 63 -13.862 2.962 2.962 423 2HG GLU 63 HG1 GLU 63 -13.881 2.733 2.733 424 H LYS 64 HN LYS 64 -12.196 4.481 4.481 425 HA LYS 64 HA LYS 64 -14.485 3.065 3.065 426 1HB LYS 64 HB2 LYS 64 -15.279 5.553 5.553 427 2HB LYS 64 HB1 LYS 64 -14.029 5.644 5.644 428 1HG LYS 64 HG2 LYS 64 -15.314 3.854 3.854 429 2HG LYS 64 HG1 LYS 64 -16.428 3.690 3.690 430 1HD LYS 64 HD2 LYS 64 -17.576 5.032 5.032 431 2HD LYS 64 HD1 LYS 64 -17.059 6.143 6.143 432 1HE LYS 64 HE2 LYS 64 -15.030 6.793 6.793 433 2HE LYS 64 HE1 LYS 64 -15.768 5.796 5.796 434 1HZ LYS 64 HZ3 LYS 64 -17.755 7.207 7.207 435 2HZ LYS 64 HZ2 LYS 64 -16.958 8.155 8.155 436 3HZ LYS 64 HZ1 LYS 64 -16.353 8.074 8.074 437 H CYS 65 HN CYS 65 -13.859 2.581 2.581 438 HA CYS 65 HA CYS 65 -10.962 2.480 2.480 439 1HB CYS 65 HB2 CYS 65 -11.493 0.224 0.224 440 2HB CYS 65 HB1 CYS 65 -12.988 0.182 0.182 441 H HIS 66 HN HIS 66 -10.369 3.144 3.144 442 HA HIS 66 HA HIS 66 -12.173 3.127 3.127 443 1HB HIS 66 HB2 HIS 66 -12.088 5.788 5.788 444 2HB HIS 66 HB1 HIS 66 -13.316 5.068 5.068 445 HD1 HIS 66 HD1 HIS 66 -9.903 6.708 6.708 446 HD2 HIS 66 HD2 HIS 66 -13.027 5.531 5.531 447 HE1 HIS 66 HE1 HIS 66 -9.300 7.495 7.495 448 HE2 HIS 66 HE2 HIS 66 -11.226 6.790 6.790 449 H SER 67 HN SER 67 -10.619 3.746 3.746 450 HA SER 67 HA SER 67 -8.008 4.473 4.473 451 1HB SER 67 HB2 SER 67 -8.673 1.707 1.707 452 2HB SER 67 HB1 SER 67 -7.046 2.488 2.488 453 HG SER 67 HG SER 67 -7.311 0.886 0.886 454 1HN NH2 68 H1 NH2 68 -7.275 5.106 5.106 455 2HN NH2 68 H2 NH2 68 -8.519 5.289 5.289 Start of MODEL 25 1 1H VAL 1 HT1 VAL 1 6.734 12.492 12.492 2 2H VAL 1 HT3 VAL 1 7.966 11.571 11.571 3 3H VAL 1 HT2 VAL 1 8.186 12.224 12.224 4 HA VAL 1 HA VAL 1 6.536 10.859 10.859 5 HB VAL 1 HB VAL 1 7.459 8.540 8.540 6 1HG1 VAL 1 HG11 VAL 1 8.544 10.077 10.077 7 2HG1 VAL 1 HG13 VAL 1 9.613 10.724 10.724 8 3HG1 VAL 1 HG12 VAL 1 9.729 8.999 8.999 9 1HG2 VAL 1 HG21 VAL 1 7.806 8.730 8.730 10 2HG2 VAL 1 HG23 VAL 1 9.305 8.239 8.239 11 3HG2 VAL 1 HG22 VAL 1 9.126 9.932 9.932 12 H ARG 2 HN ARG 2 5.144 8.837 8.837 13 HA ARG 2 HA ARG 2 4.015 8.694 8.694 14 1HB ARG 2 HB2 ARG 2 2.110 7.393 7.393 15 2HB ARG 2 HB1 ARG 2 2.105 9.068 9.068 16 1HG ARG 2 HG2 ARG 2 3.489 6.990 6.990 17 2HG ARG 2 HG1 ARG 2 1.723 6.846 6.846 18 1HD ARG 2 HD2 ARG 2 2.980 9.545 9.545 19 2HD ARG 2 HD1 ARG 2 2.717 8.210 8.210 20 HE ARG 2 HE ARG 2 0.417 8.468 8.468 21 1HH1 ARG 2 HH11 ARG 2 1.905 10.717 10.717 22 2HH1 ARG 2 HH12 ARG 2 0.484 11.704 11.704 23 1HH2 ARG 2 HH21 ARG 2 -1.444 9.749 9.749 24 2HH2 ARG 2 HH22 ARG 2 -1.441 11.144 11.144 25 H ASP 3 HN ASP 3 3.387 6.091 6.091 26 HA ASP 3 HA ASP 3 5.183 4.467 4.467 27 1HB ASP 3 HB2 ASP 3 4.486 3.781 3.781 28 2HB ASP 3 HB1 ASP 3 5.634 2.950 2.950 29 H GLY 4 HN GLY 4 3.541 2.636 2.636 30 1HA GLY 4 HA2 GLY 4 0.985 2.926 2.926 31 2HA GLY 4 HA1 GLY 4 1.123 3.669 3.669 32 H TYR 5 HN TYR 5 -0.610 1.545 1.545 33 HA TYR 5 HA TYR 5 0.837 -0.633 -0.633 34 1HB TYR 5 HB2 TYR 5 -2.054 -0.307 -0.307 35 2HB TYR 5 HB1 TYR 5 -1.665 -1.484 -1.484 36 HD1 TYR 5 HD1 TYR 5 -0.143 -3.366 -3.366 37 HD2 TYR 5 HD2 TYR 5 -1.286 -0.689 -0.689 38 HE1 TYR 5 HE1 TYR 5 0.761 -4.938 -4.938 39 HE2 TYR 5 HE2 TYR 5 -0.374 -2.264 -2.264 40 HH TYR 5 HH TYR 5 1.149 -5.364 -5.364 41 H ILE 6 HN ILE 6 0.806 -0.494 -0.494 42 HA ILE 6 HA ILE 6 -0.227 2.090 2.090 43 HB ILE 6 HB ILE 6 2.126 1.752 1.752 44 1HG1 ILE 6 HG12 ILE 6 0.313 1.889 1.889 45 2HG1 ILE 6 HG11 ILE 6 0.822 3.251 3.251 46 1HG2 ILE 6 HG21 ILE 6 2.174 -0.687 -0.687 47 2HG2 ILE 6 HG23 ILE 6 1.211 -0.593 -0.593 48 3HG2 ILE 6 HG22 ILE 6 2.873 0.070 0.070 49 1HD1 ILE 6 HD11 ILE 6 3.270 2.701 2.701 50 2HD1 ILE 6 HD13 ILE 6 2.571 1.565 1.565 51 3HD1 ILE 6 HD12 ILE 6 2.198 3.320 3.320 52 H ALA 7 HN ALA 7 -1.618 2.235 2.235 53 HA ALA 7 HA ALA 7 -3.302 -0.063 -0.063 54 1HB ALA 7 HB2 ALA 7 -3.984 2.957 2.957 55 2HB ALA 7 HB1 ALA 7 -5.182 1.671 1.671 56 3HB ALA 7 HB3 ALA 7 -4.393 1.722 1.722 57 H GLN 8 HN GLN 8 -4.901 1.602 1.602 58 HA GLN 8 HA GLN 8 -3.071 2.143 2.143 59 1HB GLN 8 HB2 GLN 8 -6.165 2.245 2.245 60 2HB GLN 8 HB1 GLN 8 -5.182 2.602 2.602 61 1HG GLN 8 HG2 GLN 8 -4.452 0.264 0.264 62 2HG GLN 8 HG1 GLN 8 -5.218 -0.154 -0.154 63 1HE2 GLN 8 HE22 GLN 8 -8.015 -1.201 -1.201 64 2HE2 GLN 8 HE21 GLN 8 -6.651 -1.688 -1.688 65 HA PRO 9 HA PRO 9 -2.813 5.700 5.700 66 1HB PRO 9 HB2 PRO 9 -2.124 7.723 7.723 67 2HB PRO 9 HB1 PRO 9 -1.150 6.224 6.224 68 1HG PRO 9 HG1 PRO 9 -3.350 6.684 6.684 69 2HG PRO 9 HG2 PRO 9 -1.644 6.143 6.143 70 1HD PRO 9 HD1 PRO 9 -3.672 4.308 4.308 71 2HD PRO 9 HD2 PRO 9 -2.067 3.991 3.991 72 H GLU 10 HN GLU 10 -5.665 5.366 5.366 73 HA GLU 10 HA GLU 10 -6.678 8.123 8.123 74 1HB GLU 10 HB2 GLU 10 -8.192 5.663 5.663 75 2HB GLU 10 HB1 GLU 10 -8.775 7.343 7.343 76 1HG GLU 10 HG2 GLU 10 -8.437 7.281 7.281 77 2HG GLU 10 HG1 GLU 10 -6.930 8.070 8.070 78 H ASN 11 HN ASN 11 -8.060 4.804 4.804 79 HA ASN 11 HA ASN 11 -7.080 4.583 4.583 80 1HB ASN 11 HB2 ASN 11 -9.124 6.158 6.158 81 2HB ASN 11 HB1 ASN 11 -10.173 4.936 4.936 82 1HD2 ASN 11 HD22 ASN 11 -10.275 4.383 4.383 83 2HD2 ASN 11 HD21 ASN 11 -11.028 5.316 5.316 84 H CYS 12 HN CYS 12 -7.354 2.236 2.236 85 HA CYS 12 HA CYS 12 -9.116 0.584 0.584 86 1HB CYS 12 HB2 CYS 12 -6.845 1.077 1.077 87 2HB CYS 12 HB1 CYS 12 -7.644 -0.516 -0.516 88 H VAL 13 HN VAL 13 -6.934 -1.450 -1.450 89 HA VAL 13 HA VAL 13 -4.889 -1.022 -1.022 90 HB VAL 13 HB VAL 13 -4.839 -3.529 -3.529 91 1HG1 VAL 13 HG12 VAL 13 -7.242 -1.966 -1.966 92 2HG1 VAL 13 HG11 VAL 13 -6.700 -3.572 -3.572 93 3HG1 VAL 13 HG13 VAL 13 -5.615 -2.154 -2.154 94 1HG2 VAL 13 HG22 VAL 13 -7.727 -3.477 -3.477 95 2HG2 VAL 13 HG21 VAL 13 -6.300 -4.258 -4.258 96 3HG2 VAL 13 HG23 VAL 13 -6.888 -4.872 -4.872 97 H TYR 14 HN TYR 14 -3.145 -2.618 -2.618 98 HA TYR 14 HA TYR 14 -3.759 -2.862 -2.862 99 1HB TYR 14 HB2 TYR 14 -1.188 -2.794 -2.794 100 2HB TYR 14 HB1 TYR 14 -1.232 -4.040 -4.040 101 HD1 TYR 14 HD1 TYR 14 -2.433 -2.971 -2.971 102 HD2 TYR 14 HD2 TYR 14 0.019 -0.957 -0.957 103 HE1 TYR 14 HE1 TYR 14 -1.759 -1.336 -1.336 104 HE2 TYR 14 HE2 TYR 14 0.715 0.662 0.662 105 HH TYR 14 HH TYR 14 0.524 1.329 1.329 106 H HIS 15 HN HIS 15 -3.162 -5.405 -5.405 107 HA HIS 15 HA HIS 15 -4.378 -6.942 -6.942 108 1HB HIS 15 HB2 HIS 15 -4.711 -7.299 -7.299 109 2HB HIS 15 HB1 HIS 15 -5.139 -8.532 -8.532 110 HD1 HIS 15 HD1 HIS 15 -6.138 -4.994 -4.994 111 HD2 HIS 15 HD2 HIS 15 -7.462 -8.089 -8.089 112 HE1 HIS 15 HE1 HIS 15 -8.402 -4.306 -4.306 113 HE2 HIS 15 HE2 HIS 15 -9.160 -6.195 -6.195 114 H CYS 16 HN CYS 16 -2.677 -7.668 -7.668 115 HA CYS 16 HA CYS 16 -0.457 -8.701 -8.701 116 1HB CYS 16 HB2 CYS 16 -0.110 -6.800 -6.800 117 2HB CYS 16 HB1 CYS 16 -0.334 -8.073 -8.073 118 H PHE 17 HN PHE 17 0.631 -10.356 -10.356 119 HA PHE 17 HA PHE 17 -1.277 -12.500 -12.500 120 1HB PHE 17 HB2 PHE 17 1.607 -12.637 -12.637 121 2HB PHE 17 HB1 PHE 17 0.282 -13.826 -13.826 122 HD1 PHE 17 HD2 PHE 17 -1.860 -12.844 -12.844 123 HD2 PHE 17 HD1 PHE 17 2.067 -11.080 -11.080 124 HE1 PHE 17 HE2 PHE 17 -2.465 -11.669 -11.669 125 HE2 PHE 17 HE1 PHE 17 1.451 -9.920 -9.920 126 HZ PHE 17 HZ PHE 17 -0.816 -10.203 -10.203 127 HA PRO 18 HA PRO 18 1.770 -12.661 -12.661 128 1HB PRO 18 HB2 PRO 18 2.159 -15.364 -15.364 129 2HB PRO 18 HB1 PRO 18 0.596 -14.536 -14.536 130 1HG PRO 18 HG1 PRO 18 1.312 -16.147 -16.147 131 2HG PRO 18 HG2 PRO 18 -0.139 -16.342 -16.342 132 1HD PRO 18 HD1 PRO 18 -0.210 -14.818 -14.818 133 2HD PRO 18 HD2 PRO 18 -1.132 -14.306 -14.306 134 H GLY 19 HN GLY 19 2.899 -11.918 -11.918 135 1HA GLY 19 HA2 GLY 19 5.563 -12.637 -12.637 136 2HA GLY 19 HA1 GLY 19 4.754 -13.479 -13.479 137 H SER 20 HN SER 20 6.509 -10.688 -10.688 138 HA SER 20 HA SER 20 4.550 -8.832 -8.832 139 1HB SER 20 HB2 SER 20 6.752 -7.363 -7.363 140 2HB SER 20 HB1 SER 20 5.617 -7.982 -7.982 141 HG SER 20 HG SER 20 7.862 -8.431 -8.431 142 H SER 21 HN SER 21 5.826 -10.998 -10.998 143 HA SER 21 HA SER 21 7.960 -10.327 -10.327 144 1HB SER 21 HB2 SER 21 5.557 -11.553 -11.553 145 2HB SER 21 HB1 SER 21 7.310 -11.952 -11.952 146 HG SER 21 HG SER 21 6.364 -13.471 -13.471 147 H GLY 22 HN GLY 22 4.708 -9.172 -9.172 148 1HA GLY 22 HA2 GLY 22 5.980 -7.674 -7.674 149 2HA GLY 22 HA1 GLY 22 4.224 -7.851 -7.851 150 H CYS 23 HN CYS 23 4.880 -7.212 -7.212 151 HA CYS 23 HA CYS 23 4.223 -4.451 -4.451 152 1HB CYS 23 HB2 CYS 23 3.157 -6.283 -6.283 153 2HB CYS 23 HB1 CYS 23 4.174 -5.272 -5.272 154 H ASP 24 HN ASP 24 6.940 -6.299 -6.299 155 HA ASP 24 HA ASP 24 8.402 -4.435 -4.435 156 1HB ASP 24 HB2 ASP 24 8.986 -6.898 -6.898 157 2HB ASP 24 HB1 ASP 24 9.468 -6.412 -6.412 158 H THR 25 HN THR 25 8.180 -4.977 -4.977 159 HA THR 25 HA THR 25 9.647 -2.752 -2.752 160 HB THR 25 HB THR 25 7.831 -3.192 -3.192 161 HG1 THR 25 HG1 THR 25 6.864 -4.970 -4.970 162 1HG2 THR 25 HG23 THR 25 10.443 -4.697 -4.697 163 2HG2 THR 25 HG22 THR 25 9.718 -4.609 -4.609 164 3HG2 THR 25 HG21 THR 25 10.338 -3.115 -3.115 165 H LEU 26 HN LEU 26 6.064 -3.107 -3.107 166 HA LEU 26 HA LEU 26 5.467 -0.544 -0.544 167 1HB LEU 26 HB2 LEU 26 3.999 -2.231 -2.231 168 2HB LEU 26 HB1 LEU 26 3.341 -0.741 -0.741 169 HG LEU 26 HG LEU 26 4.076 -3.284 -3.284 170 1HD1 LEU 26 HD12 LEU 26 1.348 -2.184 -2.184 171 2HD1 LEU 26 HD11 LEU 26 1.579 -3.524 -3.524 172 3HD1 LEU 26 HD13 LEU 26 2.136 -3.715 -3.715 173 1HD2 LEU 26 HD21 LEU 26 2.746 -0.642 -0.642 174 2HD2 LEU 26 HD23 LEU 26 4.323 -1.308 -1.308 175 3HD2 LEU 26 HD22 LEU 26 2.794 -2.153 -2.153 176 H CYS 27 HN CYS 27 6.223 -1.713 -1.713 177 HA CYS 27 HA CYS 27 5.830 0.699 0.699 178 1HB CYS 27 HB2 CYS 27 6.274 -1.604 -1.604 179 2HB CYS 27 HB1 CYS 27 8.009 -1.374 -1.374 180 H LYS 28 HN LYS 28 8.759 -0.554 -0.554 181 HA LYS 28 HA LYS 28 10.429 1.546 1.546 182 1HB LYS 28 HB2 LYS 28 10.516 -0.389 -0.389 183 2HB LYS 28 HB1 LYS 28 11.794 0.855 0.855 184 1HG LYS 28 HG2 LYS 28 12.417 -0.025 -0.025 185 2HG LYS 28 HG1 LYS 28 11.003 -1.124 -1.124 186 1HD LYS 28 HD2 LYS 28 11.893 -2.569 -2.569 187 2HD LYS 28 HD1 LYS 28 13.179 -1.387 -1.387 188 1HE LYS 28 HE2 LYS 28 14.096 -3.296 -3.296 189 2HE LYS 28 HE1 LYS 28 14.293 -1.697 -1.697 190 1HZ LYS 28 HZ2 LYS 28 12.295 -2.209 -2.209 191 2HZ LYS 28 HZ1 LYS 28 12.217 -3.747 -3.747 192 3HZ LYS 28 HZ3 LYS 28 13.547 -3.327 -3.327 193 H GLU 29 HN GLU 29 8.494 1.117 1.117 194 HA GLU 29 HA GLU 29 9.480 3.524 3.524 195 1HB GLU 29 HB2 GLU 29 7.771 3.331 3.331 196 2HB GLU 29 HB1 GLU 29 8.604 1.771 1.771 197 1HG GLU 29 HG2 GLU 29 6.621 1.120 1.120 198 2HG GLU 29 HG1 GLU 29 5.764 2.592 2.592 199 H LYS 30 HN LYS 30 6.825 2.958 2.958 200 HA LYS 30 HA LYS 30 5.841 5.666 5.666 201 1HB LYS 30 HB2 LYS 30 4.949 3.534 3.534 202 2HB LYS 30 HB1 LYS 30 4.185 5.142 5.142 203 1HG LYS 30 HG2 LYS 30 4.282 2.830 2.830 204 2HG LYS 30 HG1 LYS 30 2.854 3.444 3.444 205 1HD LYS 30 HD2 LYS 30 4.438 4.897 4.897 206 2HD LYS 30 HD1 LYS 30 2.837 4.108 4.108 207 1HE LYS 30 HE2 LYS 30 1.817 5.778 5.778 208 2HE LYS 30 HE1 LYS 30 3.427 6.590 6.590 209 1HZ LYS 30 HZ2 LYS 30 2.037 6.241 6.241 210 2HZ LYS 30 HZ1 LYS 30 1.929 7.624 7.624 211 3HZ LYS 30 HZ3 LYS 30 3.428 7.155 7.155 212 H GLY 31 HN GLY 31 8.408 4.283 4.283 213 1HA GLY 31 HA2 GLY 31 9.957 5.620 5.620 214 2HA GLY 31 HA1 GLY 31 8.725 6.868 6.868 215 H GLY 32 HN GLY 32 8.397 3.390 3.390 216 1HA GLY 32 HA2 GLY 32 9.022 4.140 4.140 217 2HA GLY 32 HA1 GLY 32 7.959 2.795 2.795 218 H THR 33 HN THR 33 10.678 2.950 2.950 219 HA THR 33 HA THR 33 12.560 1.845 1.845 220 HB THR 33 HB THR 33 13.763 1.791 1.791 221 HG1 THR 33 HG1 THR 33 12.790 3.359 3.359 222 1HG2 THR 33 HG21 THR 33 12.957 4.390 4.390 223 2HG2 THR 33 HG23 THR 33 14.368 4.201 4.201 224 3HG2 THR 33 HG22 THR 33 14.322 3.298 3.298 225 H SER 34 HN SER 34 11.573 0.831 0.831 226 HA SER 34 HA SER 34 11.846 -1.952 -1.952 227 1HB SER 34 HB2 SER 34 10.984 -0.832 -0.832 228 2HB SER 34 HB1 SER 34 11.487 -2.525 -2.525 229 HG SER 34 HG SER 34 13.171 -1.345 -1.345 230 H GLY 35 HN GLY 35 9.926 -3.492 -3.492 231 1HA GLY 35 HA2 GLY 35 7.406 -2.330 -2.330 232 2HA GLY 35 HA1 GLY 35 7.874 -2.816 -2.816 233 H HIS 36 HN HIS 36 5.972 -4.420 -4.420 234 HA HIS 36 HA HIS 36 7.077 -6.929 -6.929 235 1HB HIS 36 HB2 HIS 36 5.620 -5.805 -5.805 236 2HB HIS 36 HB1 HIS 36 6.162 -7.497 -7.497 237 HD1 HIS 36 HD1 HIS 36 7.193 -4.323 -4.323 238 HD2 HIS 36 HD2 HIS 36 9.163 -7.731 -7.731 239 HE1 HIS 36 HE1 HIS 36 9.552 -4.276 -4.276 240 HE2 HIS 36 HE2 HIS 36 10.706 -6.347 -6.347 241 H CYS 37 HN CYS 37 4.470 -7.914 -7.914 242 HA CYS 37 HA CYS 37 2.463 -6.184 -6.184 243 1HB CYS 37 HB2 CYS 37 2.871 -9.067 -9.067 244 2HB CYS 37 HB1 CYS 37 1.283 -8.238 -8.238 245 H GLY 38 HN GLY 38 0.409 -7.188 -7.188 246 1HA GLY 38 HA2 GLY 38 0.831 -9.142 -9.142 247 2HA GLY 38 HA1 GLY 38 1.310 -7.517 -7.517 248 H PHE 39 HN PHE 39 -1.032 -8.241 -8.241 249 HA PHE 39 HA PHE 39 -3.123 -6.992 -6.992 250 1HB PHE 39 HB2 PHE 39 -3.126 -9.623 -9.623 251 2HB PHE 39 HB1 PHE 39 -3.325 -9.787 -9.787 252 HD1 PHE 39 HD2 PHE 39 -4.974 -7.490 -7.490 253 HD2 PHE 39 HD1 PHE 39 -5.462 -10.587 -10.587 254 HE1 PHE 39 HE2 PHE 39 -7.392 -7.529 -7.529 255 HE2 PHE 39 HE1 PHE 39 -7.889 -10.618 -10.618 256 HZ PHE 39 HZ PHE 39 -8.860 -9.115 -9.115 257 H LYS 40 HN LYS 40 -4.378 -5.884 -5.884 258 HA LYS 40 HA LYS 40 -4.313 -6.708 -6.708 259 1HB LYS 40 HB2 LYS 40 -3.475 -3.854 -3.854 260 2HB LYS 40 HB1 LYS 40 -4.129 -4.244 -4.244 261 1HG LYS 40 HG2 LYS 40 -2.188 -5.803 -5.803 262 2HG LYS 40 HG1 LYS 40 -1.486 -5.281 -5.281 263 1HD LYS 40 HD2 LYS 40 -1.475 -2.906 -2.906 264 2HD LYS 40 HD1 LYS 40 -2.133 -3.445 -3.445 265 1HE LYS 40 HE2 LYS 40 -0.087 -4.769 -4.769 266 2HE LYS 40 HE1 LYS 40 0.575 -4.400 -4.400 267 1HZ LYS 40 HZ3 LYS 40 -0.039 -2.381 -2.381 268 2HZ LYS 40 HZ2 LYS 40 1.497 -3.016 -3.016 269 3HZ LYS 40 HZ1 LYS 40 0.667 -2.099 -2.099 270 H VAL 41 HN VAL 41 -6.088 -7.285 -7.285 271 HA VAL 41 HA VAL 41 -7.835 -7.001 -7.001 272 HB VAL 41 HB VAL 41 -8.746 -4.694 -4.694 273 1HG1 VAL 41 HG12 VAL 41 -10.201 -5.446 -5.446 274 2HG1 VAL 41 HG11 VAL 41 -10.206 -7.103 -7.103 275 3HG1 VAL 41 HG13 VAL 41 -11.009 -5.756 -5.756 276 1HG2 VAL 41 HG23 VAL 41 -8.751 -7.695 -7.695 277 2HG2 VAL 41 HG22 VAL 41 -7.983 -6.340 -6.340 278 3HG2 VAL 41 HG21 VAL 41 -9.765 -6.451 -6.451 279 H GLY 42 HN GLY 42 -8.955 -4.139 -4.139 280 1HA GLY 42 HA2 GLY 42 -7.949 -2.213 -2.213 281 2HA GLY 42 HA1 GLY 42 -6.967 -3.401 -3.401 282 H HIS 43 HN HIS 43 -8.097 -4.984 -4.984 283 HA HIS 43 HA HIS 43 -10.896 -4.688 -4.688 284 1HB HIS 43 HB2 HIS 43 -8.786 -3.739 -3.739 285 2HB HIS 43 HB1 HIS 43 -10.428 -4.181 -4.181 286 HD1 HIS 43 HD1 HIS 43 -8.721 -1.309 -1.309 287 HD2 HIS 43 HD2 HIS 43 -12.275 -2.394 -2.394 288 HE1 HIS 43 HE1 HIS 43 -9.953 0.819 0.819 289 HE2 HIS 43 HE2 HIS 43 -12.115 0.126 0.126 290 H GLY 44 HN GLY 44 -7.526 -5.743 -5.743 291 1HA GLY 44 HA2 GLY 44 -8.260 -8.410 -8.410 292 2HA GLY 44 HA1 GLY 44 -7.980 -7.655 -7.655 293 H LEU 45 HN LEU 45 -5.773 -9.129 -9.129 294 HA LEU 45 HA LEU 45 -4.178 -8.145 -8.145 295 1HB LEU 45 HB2 LEU 45 -4.311 -10.507 -10.507 296 2HB LEU 45 HB1 LEU 45 -3.181 -9.888 -9.888 297 HG LEU 45 HG LEU 45 -2.596 -9.658 -9.658 298 1HD1 LEU 45 HD13 LEU 45 -3.212 -12.029 -12.029 299 2HD1 LEU 45 HD12 LEU 45 -2.010 -12.142 -12.142 300 3HD1 LEU 45 HD11 LEU 45 -1.454 -11.860 -11.860 301 1HD2 LEU 45 HD22 LEU 45 -0.748 -9.889 -9.889 302 2HD2 LEU 45 HD21 LEU 45 -1.028 -8.425 -8.425 303 3HD2 LEU 45 HD23 LEU 45 -0.194 -9.856 -9.856 304 H ALA 46 HN ALA 46 -2.666 -6.432 -6.432 305 HA ALA 46 HA ALA 46 -2.776 -4.892 -4.892 306 1HB ALA 46 HB3 ALA 46 -3.887 -3.847 -3.847 307 2HB ALA 46 HB2 ALA 46 -2.330 -3.959 -3.959 308 3HB ALA 46 HB1 ALA 46 -2.472 -2.887 -2.887 309 H CYS 47 HN CYS 47 -0.649 -3.084 -3.084 310 HA CYS 47 HA CYS 47 1.600 -4.992 -4.992 311 1HB CYS 47 HB2 CYS 47 1.530 -2.528 -2.528 312 2HB CYS 47 HB1 CYS 47 2.910 -3.657 -3.657 313 H TRP 48 HN TRP 48 3.587 -3.833 -3.833 314 HA TRP 48 HA TRP 48 2.648 -1.625 -1.625 315 1HB TRP 48 HB2 TRP 48 3.286 -3.601 -3.601 316 2HB TRP 48 HB1 TRP 48 4.803 -3.783 -3.783 317 HD1 TRP 48 HD1 TRP 48 6.942 -2.487 -2.487 318 HE1 TRP 48 HE1 TRP 48 7.307 -0.974 -0.974 319 HE3 TRP 48 HE3 TRP 48 2.060 -1.605 -1.605 320 HZ2 TRP 48 HZ2 TRP 48 5.682 0.672 0.672 321 HZ3 TRP 48 HZ3 TRP 48 1.514 -0.031 -0.031 322 HH2 TRP 48 HH2 TRP 48 3.307 1.107 1.107 323 H CYS 49 HN CYS 49 4.134 0.213 0.213 324 HA CYS 49 HA CYS 49 6.617 -0.107 -0.107 325 1HB CYS 49 HB2 CYS 49 4.570 2.117 2.117 326 2HB CYS 49 HB1 CYS 49 6.330 2.315 2.315 327 H ASN 50 HN ASN 50 8.145 1.086 1.086 328 HA ASN 50 HA ASN 50 7.117 1.828 1.828 329 1HB ASN 50 HB2 ASN 50 8.920 -0.075 -0.075 330 2HB ASN 50 HB1 ASN 50 10.079 1.292 1.292 331 1HD2 ASN 50 HD21 ASN 50 9.419 1.800 1.800 332 2HD2 ASN 50 HD22 ASN 50 9.520 2.745 2.745 333 H ALA 51 HN ALA 51 7.500 3.641 3.641 334 HA ALA 51 HA ALA 51 7.908 5.958 5.958 335 1HB ALA 51 HB1 ALA 51 10.063 5.112 5.112 336 2HB ALA 51 HB3 ALA 51 9.760 6.811 6.811 337 3HB ALA 51 HB2 ALA 51 10.412 5.610 5.610 338 H LEU 52 HN LEU 52 6.549 7.231 7.231 339 HA LEU 52 HA LEU 52 6.966 6.719 6.719 340 1HB LEU 52 HB2 LEU 52 4.153 6.504 6.504 341 2HB LEU 52 HB1 LEU 52 4.354 7.164 7.164 342 HG LEU 52 HG LEU 52 5.315 4.385 4.385 343 1HD1 LEU 52 HD13 LEU 52 2.875 4.555 4.555 344 2HD1 LEU 52 HD12 LEU 52 2.653 5.075 5.075 345 3HD1 LEU 52 HD11 LEU 52 3.319 3.440 3.440 346 1HD2 LEU 52 HD21 LEU 52 6.404 5.312 5.312 347 2HD2 LEU 52 HD23 LEU 52 5.381 3.890 3.890 348 3HD2 LEU 52 HD22 LEU 52 4.801 5.548 5.548 349 HA PRO 53 HA PRO 53 6.616 11.014 11.014 350 1HB PRO 53 HB2 PRO 53 6.436 12.333 12.333 351 2HB PRO 53 HB1 PRO 53 7.955 11.564 11.564 352 1HG PRO 53 HG1 PRO 53 5.899 10.422 10.422 353 2HG PRO 53 HG2 PRO 53 7.704 10.418 10.418 354 1HD PRO 53 HD1 PRO 53 6.202 8.244 8.244 355 2HD PRO 53 HD2 PRO 53 7.893 8.581 8.581 356 H ASP 54 HN ASP 54 5.027 12.916 12.916 357 HA ASP 54 HA ASP 54 2.632 11.942 11.942 358 1HB ASP 54 HB2 ASP 54 3.318 14.761 14.761 359 2HB ASP 54 HB1 ASP 54 1.876 14.347 14.347 360 H ASN 55 HN ASN 55 3.540 12.581 12.581 361 HA ASN 55 HA ASN 55 0.917 13.346 13.346 362 1HB ASN 55 HB2 ASN 55 1.968 13.325 13.325 363 2HB ASN 55 HB1 ASN 55 2.863 14.341 14.341 364 1HD2 ASN 55 HD21 ASN 55 4.742 11.078 11.078 365 2HD2 ASN 55 HD22 ASN 55 3.102 11.487 11.487 366 H VAL 56 HN VAL 56 2.109 10.367 10.367 367 HA VAL 56 HA VAL 56 0.870 8.951 8.951 368 HB VAL 56 HB VAL 56 2.390 7.682 7.682 369 1HG1 VAL 56 HG13 VAL 56 1.765 6.838 6.838 370 2HG1 VAL 56 HG12 VAL 56 2.699 5.870 5.870 371 3HG1 VAL 56 HG11 VAL 56 0.955 6.202 6.202 372 1HG2 VAL 56 HG21 VAL 56 3.515 8.951 8.951 373 2HG2 VAL 56 HG23 VAL 56 3.952 9.333 9.333 374 3HG2 VAL 56 HG22 VAL 56 4.415 7.751 7.751 375 H GLY 57 HN GLY 57 -1.221 8.128 8.128 376 1HA GLY 57 HA2 GLY 57 -2.202 8.483 8.483 377 2HA GLY 57 HA1 GLY 57 -3.156 8.206 8.206 378 H ILE 58 HN ILE 58 -3.587 6.551 6.551 379 HA ILE 58 HA ILE 58 -2.383 4.055 4.055 380 HB ILE 58 HB ILE 58 -1.620 3.669 3.669 381 1HG1 ILE 58 HG12 ILE 58 -1.786 6.702 6.702 382 2HG1 ILE 58 HG11 ILE 58 -3.038 5.560 5.560 383 1HG2 ILE 58 HG23 ILE 58 -0.070 4.374 4.374 384 2HG2 ILE 58 HG22 ILE 58 -0.121 6.045 6.045 385 3HG2 ILE 58 HG21 ILE 58 0.553 4.705 4.705 386 1HD1 ILE 58 HD11 ILE 58 -1.294 4.255 4.255 387 2HD1 ILE 58 HD13 ILE 58 -0.051 5.457 5.457 388 3HD1 ILE 58 HD12 ILE 58 -1.411 5.970 5.970 389 H ILE 59 HN ILE 59 -3.289 2.821 2.821 390 HA ILE 59 HA ILE 59 -6.049 2.717 2.717 391 HB ILE 59 HB ILE 59 -5.312 1.811 1.811 392 1HG1 ILE 59 HG12 ILE 59 -3.328 1.018 1.018 393 2HG1 ILE 59 HG11 ILE 59 -4.463 -0.334 -0.334 394 1HG2 ILE 59 HG23 ILE 59 -7.601 1.621 1.621 395 2HG2 ILE 59 HG22 ILE 59 -6.967 0.568 0.568 396 3HG2 ILE 59 HG21 ILE 59 -6.888 0.019 0.019 397 1HD1 ILE 59 HD11 ILE 59 -5.011 -0.092 -0.092 398 2HD1 ILE 59 HD13 ILE 59 -3.416 0.758 0.758 399 3HD1 ILE 59 HD12 ILE 59 -3.498 -0.928 -0.928 400 H VAL 60 HN VAL 60 -7.624 4.037 4.037 401 HA VAL 60 HA VAL 60 -6.909 5.812 5.812 402 HB VAL 60 HB VAL 60 -8.491 6.212 6.212 403 1HG1 VAL 60 HG12 VAL 60 -8.962 7.735 7.735 404 2HG1 VAL 60 HG11 VAL 60 -9.501 8.262 8.262 405 3HG1 VAL 60 HG13 VAL 60 -10.161 6.752 6.752 406 1HG2 VAL 60 HG23 VAL 60 -6.099 6.847 6.847 407 2HG2 VAL 60 HG22 VAL 60 -7.156 8.292 8.292 408 3HG2 VAL 60 HG21 VAL 60 -6.424 7.907 7.907 409 H GLU 61 HN GLU 61 -7.625 4.821 4.821 410 HA GLU 61 HA GLU 61 -8.746 3.644 3.644 411 1HB GLU 61 HB2 GLU 61 -10.548 5.340 5.340 412 2HB GLU 61 HB1 GLU 61 -11.186 4.261 4.261 413 1HG GLU 61 HG2 GLU 61 -12.572 4.217 4.217 414 2HG GLU 61 HG1 GLU 61 -11.867 2.596 2.596 415 H GLY 62 HN GLY 62 -11.246 2.163 2.163 416 1HA GLY 62 HA2 GLY 62 -9.855 0.663 0.663 417 2HA GLY 62 HA1 GLY 62 -10.743 -0.279 -0.279 418 H GLU 63 HN GLU 63 -11.138 2.965 2.965 419 HA GLU 63 HA GLU 63 -13.936 2.736 2.736 420 1HB GLU 63 HB2 GLU 63 -12.717 4.894 4.894 421 2HB GLU 63 HB1 GLU 63 -12.433 4.994 4.994 422 1HG GLU 63 HG2 GLU 63 -14.925 5.115 5.115 423 2HG GLU 63 HG1 GLU 63 -15.192 4.979 4.979 424 H LYS 64 HN LYS 64 -12.017 3.207 3.207 425 HA LYS 64 HA LYS 64 -14.196 1.919 1.919 426 1HB LYS 64 HB2 LYS 64 -14.450 4.663 4.663 427 2HB LYS 64 HB1 LYS 64 -13.414 4.582 4.582 428 1HG LYS 64 HG2 LYS 64 -15.169 2.994 2.994 429 2HG LYS 64 HG1 LYS 64 -16.128 3.183 3.183 430 1HD LYS 64 HD2 LYS 64 -16.192 5.708 5.708 431 2HD LYS 64 HD1 LYS 64 -15.448 5.359 5.359 432 1HE LYS 64 HE2 LYS 64 -18.177 4.332 4.332 433 2HE LYS 64 HE1 LYS 64 -17.905 5.567 5.567 434 1HZ LYS 64 HZ3 LYS 64 -16.718 3.759 3.759 435 2HZ LYS 64 HZ2 LYS 64 -17.299 2.667 2.667 436 3HZ LYS 64 HZ1 LYS 64 -18.389 3.541 3.541 437 H CYS 65 HN CYS 65 -13.472 2.190 2.190 438 HA CYS 65 HA CYS 65 -10.677 2.121 2.121 439 1HB CYS 65 HB2 CYS 65 -11.186 -0.330 -0.330 440 2HB CYS 65 HB1 CYS 65 -12.603 -0.224 -0.224 441 H HIS 66 HN HIS 66 -10.527 3.187 3.187 442 HA HIS 66 HA HIS 66 -12.715 3.167 3.167 443 1HB HIS 66 HB2 HIS 66 -13.162 5.616 5.616 444 2HB HIS 66 HB1 HIS 66 -13.663 4.956 4.956 445 HD1 HIS 66 HD1 HIS 66 -10.888 5.153 5.153 446 HD2 HIS 66 HD2 HIS 66 -12.561 8.173 8.173 447 HE1 HIS 66 HE1 HIS 66 -9.811 7.360 7.360 448 HE2 HIS 66 HE2 HIS 66 -10.965 9.154 9.154 449 H SER 67 HN SER 67 -11.617 4.458 4.458 450 HA SER 67 HA SER 67 -8.754 4.374 4.374 451 1HB SER 67 HB2 SER 67 -10.362 2.765 2.765 452 2HB SER 67 HB1 SER 67 -8.565 2.838 2.838 453 HG SER 67 HG SER 67 -8.667 1.581 1.581 454 1HN NH2 68 H1 NH2 68 -9.189 6.846 6.846 455 2HN NH2 68 H2 NH2 68 -8.046 5.996 5.996
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