USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 SER OG : rot 30:sc= 0.0344 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0716) USER MOD Single : A 31 ASN : amide:sc= -0.0415 X(o=-0.042,f=-0.042) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0158 USER MOD Single : A 45 SER OG : rot -170:sc= -0.559 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.199 -1.941 4.667 1.00 0.00 N ATOM 138 CA SER A 12 -0.479 -2.273 5.915 1.00 0.00 C ATOM 139 C SER A 12 -1.126 -1.034 6.527 1.00 0.00 C ATOM 140 O SER A 12 -0.936 0.081 6.044 1.00 0.00 O ATOM 141 CB SER A 12 0.508 -2.890 6.907 1.00 0.00 C ATOM 142 OG SER A 12 1.038 -4.107 6.410 1.00 0.00 O ATOM 0 HA SER A 12 -1.262 -2.999 5.694 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.320 -2.189 7.101 1.00 0.00 H new ATOM 0 HB3 SER A 12 0.008 -3.069 7.859 1.00 0.00 H new ATOM 0 HG SER A 12 1.063 -4.077 5.431 1.00 0.00 H new ATOM 148 N ALA A 13 -1.892 -1.241 7.594 1.00 0.00 N ATOM 149 CA ALA A 13 -2.566 -0.142 8.274 1.00 0.00 C ATOM 150 C ALA A 13 -1.563 0.889 8.777 1.00 0.00 C ATOM 151 O ALA A 13 -1.681 2.079 8.483 1.00 0.00 O ATOM 152 CB ALA A 13 -3.405 -0.672 9.428 1.00 0.00 C ATOM 0 H ALA A 13 -2.061 -2.159 8.005 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.223 0.349 7.556 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.903 0.159 9.927 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.153 -1.366 9.045 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.761 -1.189 10.139 1.00 0.00 H new ATOM 158 N SER A 14 -0.575 0.427 9.538 1.00 0.00 N ATOM 159 CA SER A 14 0.446 1.312 10.086 1.00 0.00 C ATOM 160 C SER A 14 0.957 2.278 9.021 1.00 0.00 C ATOM 161 O SER A 14 0.917 3.494 9.202 1.00 0.00 O ATOM 162 CB SER A 14 1.610 0.494 10.649 1.00 0.00 C ATOM 163 OG SER A 14 1.345 0.077 11.977 1.00 0.00 O ATOM 0 H SER A 14 -0.460 -0.555 9.789 1.00 0.00 H new ATOM 0 HA SER A 14 -0.005 1.892 10.891 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.784 -0.378 10.019 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.522 1.091 10.627 1.00 0.00 H new ATOM 0 HG SER A 14 2.103 -0.445 12.313 1.00 0.00 H new ATOM 169 N GLU A 15 1.436 1.726 7.911 1.00 0.00 N ATOM 170 CA GLU A 15 1.955 2.537 6.816 1.00 0.00 C ATOM 171 C GLU A 15 0.854 3.407 6.215 1.00 0.00 C ATOM 172 O GLU A 15 1.016 4.618 6.068 1.00 0.00 O ATOM 173 CB GLU A 15 2.564 1.645 5.734 1.00 0.00 C ATOM 174 CG GLU A 15 3.874 0.995 6.146 1.00 0.00 C ATOM 175 CD GLU A 15 3.670 -0.210 7.043 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.283 -1.278 6.523 1.00 0.00 O ATOM 177 OE2 GLU A 15 3.896 -0.087 8.265 1.00 0.00 O ATOM 0 H GLU A 15 1.475 0.720 7.746 1.00 0.00 H new ATOM 0 HA GLU A 15 2.731 3.189 7.217 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.848 0.866 5.472 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.730 2.240 4.836 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.421 0.691 5.254 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.492 1.728 6.664 1.00 0.00 H new ATOM 184 N ALA A 16 -0.265 2.779 5.868 1.00 0.00 N ATOM 185 CA ALA A 16 -1.392 3.495 5.284 1.00 0.00 C ATOM 186 C ALA A 16 -1.656 4.801 6.024 1.00 0.00 C ATOM 187 O ALA A 16 -1.676 5.875 5.418 1.00 0.00 O ATOM 188 CB ALA A 16 -2.636 2.619 5.296 1.00 0.00 C ATOM 0 H ALA A 16 -0.415 1.776 5.981 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.141 3.738 4.251 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.470 3.166 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.450 1.715 4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.880 2.348 6.323 1.00 0.00 H new ATOM 194 N CYS A 17 -1.858 4.705 7.333 1.00 0.00 N ATOM 195 CA CYS A 17 -2.122 5.881 8.155 1.00 0.00 C ATOM 196 C CYS A 17 -0.951 6.856 8.100 1.00 0.00 C ATOM 197 O CYS A 17 -1.138 8.058 7.910 1.00 0.00 O ATOM 198 CB CYS A 17 -2.390 5.467 9.602 1.00 0.00 C ATOM 199 SG CYS A 17 -4.089 4.931 9.914 1.00 0.00 S ATOM 0 H CYS A 17 -1.844 3.825 7.848 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.006 6.381 7.759 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.710 4.658 9.869 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.159 6.307 10.258 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.217 4.599 11.164 1.00 0.00 H new ATOM 205 N LEU A 18 0.258 6.331 8.272 1.00 0.00 N ATOM 206 CA LEU A 18 1.461 7.155 8.244 1.00 0.00 C ATOM 207 C LEU A 18 1.468 8.067 7.022 1.00 0.00 C ATOM 208 O LEU A 18 1.825 9.243 7.113 1.00 0.00 O ATOM 209 CB LEU A 18 2.709 6.271 8.243 1.00 0.00 C ATOM 210 CG LEU A 18 3.273 5.904 9.615 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.116 4.641 9.526 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.093 7.055 10.180 1.00 0.00 C ATOM 0 H LEU A 18 0.430 5.339 8.432 1.00 0.00 H new ATOM 0 HA LEU A 18 1.466 7.778 9.139 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.476 5.349 7.710 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.489 6.779 7.676 1.00 0.00 H new ATOM 0 HG LEU A 18 2.438 5.713 10.290 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.509 4.396 10.513 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.500 3.817 9.165 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.944 4.804 8.836 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.487 6.776 11.157 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.920 7.278 9.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.460 7.937 10.282 1.00 0.00 H new ATOM 224 N PHE A 19 1.070 7.520 5.878 1.00 0.00 N ATOM 225 CA PHE A 19 1.030 8.284 4.637 1.00 0.00 C ATOM 226 C PHE A 19 0.105 9.490 4.771 1.00 0.00 C ATOM 227 O PHE A 19 0.554 10.635 4.751 1.00 0.00 O ATOM 228 CB PHE A 19 0.565 7.395 3.481 1.00 0.00 C ATOM 229 CG PHE A 19 0.388 8.139 2.188 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.485 8.643 1.508 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.875 8.332 1.652 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.325 9.328 0.317 1.00 0.00 C ATOM 233 CE2 PHE A 19 -1.041 9.015 0.462 1.00 0.00 C ATOM 234 CZ PHE A 19 0.060 9.515 -0.206 1.00 0.00 C ATOM 0 H PHE A 19 0.770 6.549 5.785 1.00 0.00 H new ATOM 0 HA PHE A 19 2.038 8.643 4.427 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.290 6.594 3.334 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.380 6.924 3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.476 8.499 1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.740 7.944 2.170 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.188 9.716 -0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.031 9.158 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.068 10.051 -1.135 1.00 0.00 H new ATOM 244 N GLU A 20 -1.191 9.222 4.908 1.00 0.00 N ATOM 245 CA GLU A 20 -2.180 10.285 5.043 1.00 0.00 C ATOM 246 C GLU A 20 -1.614 11.456 5.842 1.00 0.00 C ATOM 247 O GLU A 20 -1.526 12.577 5.341 1.00 0.00 O ATOM 248 CB GLU A 20 -3.443 9.753 5.723 1.00 0.00 C ATOM 249 CG GLU A 20 -4.222 8.765 4.871 1.00 0.00 C ATOM 250 CD GLU A 20 -5.444 8.218 5.583 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.502 8.880 5.539 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.344 7.128 6.184 1.00 0.00 O ATOM 0 H GLU A 20 -1.579 8.279 4.928 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.435 10.638 4.044 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.165 9.272 6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.091 10.592 5.975 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.532 9.253 3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.569 7.938 4.591 1.00 0.00 H new ATOM 259 N GLU A 21 -1.232 11.186 7.087 1.00 0.00 N ATOM 260 CA GLU A 21 -0.676 12.217 7.955 1.00 0.00 C ATOM 261 C GLU A 21 0.574 12.834 7.336 1.00 0.00 C ATOM 262 O GLU A 21 0.836 14.025 7.494 1.00 0.00 O ATOM 263 CB GLU A 21 -0.343 11.633 9.329 1.00 0.00 C ATOM 264 CG GLU A 21 0.645 10.480 9.277 1.00 0.00 C ATOM 265 CD GLU A 21 0.942 9.904 10.648 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.042 9.264 11.230 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.075 10.093 11.140 1.00 0.00 O ATOM 0 H GLU A 21 -1.298 10.263 7.516 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.426 12.999 8.073 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.065 12.422 9.961 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.264 11.291 9.802 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.247 9.694 8.635 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.574 10.823 8.822 1.00 0.00 H new ATOM 274 N ALA A 22 1.345 12.012 6.629 1.00 0.00 N ATOM 275 CA ALA A 22 2.568 12.476 5.986 1.00 0.00 C ATOM 276 C ALA A 22 2.283 13.640 5.042 1.00 0.00 C ATOM 277 O ALA A 22 2.950 14.674 5.098 1.00 0.00 O ATOM 278 CB ALA A 22 3.233 11.333 5.232 1.00 0.00 C ATOM 0 H ALA A 22 1.144 11.022 6.488 1.00 0.00 H new ATOM 0 HA ALA A 22 3.247 12.829 6.762 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.145 11.693 4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.479 10.532 5.929 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.552 10.955 4.470 1.00 0.00 H new ATOM 284 N LEU A 23 1.292 13.464 4.176 1.00 0.00 N ATOM 285 CA LEU A 23 0.919 14.501 3.219 1.00 0.00 C ATOM 286 C LEU A 23 0.372 15.732 3.935 1.00 0.00 C ATOM 287 O LEU A 23 0.337 16.825 3.371 1.00 0.00 O ATOM 288 CB LEU A 23 -0.121 13.964 2.235 1.00 0.00 C ATOM 289 CG LEU A 23 -0.116 14.595 0.843 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.183 14.282 0.119 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.311 14.111 0.033 1.00 0.00 C ATOM 0 H LEU A 23 0.732 12.614 4.116 1.00 0.00 H new ATOM 0 HA LEU A 23 1.814 14.792 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.032 12.890 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.110 14.102 2.671 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.193 15.676 0.956 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.168 14.740 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.022 14.679 0.690 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.292 13.202 0.017 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.291 14.571 -0.955 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.266 13.027 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.233 14.389 0.544 1.00 0.00 H new ATOM 303 N GLU A 24 -0.053 15.545 5.181 1.00 0.00 N ATOM 304 CA GLU A 24 -0.598 16.641 5.974 1.00 0.00 C ATOM 305 C GLU A 24 0.517 17.417 6.669 1.00 0.00 C ATOM 306 O GLU A 24 0.468 18.643 6.770 1.00 0.00 O ATOM 307 CB GLU A 24 -1.586 16.107 7.012 1.00 0.00 C ATOM 308 CG GLU A 24 -2.953 15.773 6.437 1.00 0.00 C ATOM 309 CD GLU A 24 -3.990 15.513 7.512 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.383 16.476 8.202 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.409 14.346 7.663 1.00 0.00 O ATOM 0 H GLU A 24 -0.030 14.646 5.662 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.122 17.318 5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.167 15.213 7.473 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.705 16.848 7.803 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.288 16.596 5.805 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.869 14.894 5.798 1.00 0.00 H new ATOM 318 N LYS A 25 1.523 16.693 7.149 1.00 0.00 N ATOM 319 CA LYS A 25 2.653 17.310 7.833 1.00 0.00 C ATOM 320 C LYS A 25 3.666 17.853 6.832 1.00 0.00 C ATOM 321 O LYS A 25 3.903 19.059 6.765 1.00 0.00 O ATOM 322 CB LYS A 25 3.328 16.297 8.761 1.00 0.00 C ATOM 323 CG LYS A 25 4.443 16.893 9.602 1.00 0.00 C ATOM 324 CD LYS A 25 5.516 15.864 9.916 1.00 0.00 C ATOM 325 CE LYS A 25 5.202 15.104 11.196 1.00 0.00 C ATOM 326 NZ LYS A 25 6.439 14.661 11.897 1.00 0.00 N ATOM 0 H LYS A 25 1.578 15.677 7.077 1.00 0.00 H new ATOM 0 HA LYS A 25 2.275 18.143 8.427 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.577 15.865 9.422 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.732 15.481 8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.889 17.735 9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.029 17.284 10.532 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.602 15.162 9.087 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.481 16.361 10.014 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.616 15.739 11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.587 14.235 10.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.182 14.147 12.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.986 14.035 11.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.014 15.491 12.145 1.00 0.00 H new ATOM 340 N TYR A 26 4.261 16.956 6.053 1.00 0.00 N ATOM 341 CA TYR A 26 5.249 17.346 5.054 1.00 0.00 C ATOM 342 C TYR A 26 4.572 17.858 3.788 1.00 0.00 C ATOM 343 O TYR A 26 4.701 19.028 3.431 1.00 0.00 O ATOM 344 CB TYR A 26 6.157 16.162 4.717 1.00 0.00 C ATOM 345 CG TYR A 26 7.254 15.930 5.733 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.051 16.978 6.174 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.490 14.664 6.251 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.054 16.772 7.101 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.491 14.447 7.180 1.00 0.00 C ATOM 350 CZ TYR A 26 9.270 15.504 7.602 1.00 0.00 C ATOM 351 OH TYR A 26 10.266 15.294 8.526 1.00 0.00 O ATOM 0 H TYR A 26 4.076 15.954 6.094 1.00 0.00 H new ATOM 0 HA TYR A 26 5.852 18.152 5.472 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.550 15.260 4.638 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.609 16.328 3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.884 17.972 5.785 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.881 13.834 5.923 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.666 17.598 7.432 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.662 13.456 7.573 1.00 0.00 H new ATOM 0 HH TYR A 26 10.285 14.347 8.777 1.00 0.00 H new ATOM 361 N GLY A 27 3.847 16.972 3.111 1.00 0.00 N ATOM 362 CA GLY A 27 3.159 17.353 1.891 1.00 0.00 C ATOM 363 C GLY A 27 3.671 16.602 0.678 1.00 0.00 C ATOM 364 O GLY A 27 4.027 15.427 0.770 1.00 0.00 O ATOM 0 H GLY A 27 3.724 15.997 3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.091 17.166 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.280 18.424 1.729 1.00 0.00 H new ATOM 368 N LYS A 28 3.707 17.281 -0.463 1.00 0.00 N ATOM 369 CA LYS A 28 4.178 16.672 -1.702 1.00 0.00 C ATOM 370 C LYS A 28 5.700 16.564 -1.710 1.00 0.00 C ATOM 371 O LYS A 28 6.353 16.940 -2.683 1.00 0.00 O ATOM 372 CB LYS A 28 3.709 17.487 -2.907 1.00 0.00 C ATOM 373 CG LYS A 28 2.202 17.479 -3.096 1.00 0.00 C ATOM 374 CD LYS A 28 1.724 16.177 -3.716 1.00 0.00 C ATOM 375 CE LYS A 28 1.975 16.147 -5.215 1.00 0.00 C ATOM 376 NZ LYS A 28 1.022 17.020 -5.955 1.00 0.00 N ATOM 0 H LYS A 28 3.416 18.254 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 28 3.758 15.668 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.047 18.517 -2.793 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.182 17.094 -3.807 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.713 17.625 -2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.910 18.315 -3.732 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.236 15.339 -3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.659 16.050 -3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.996 16.470 -5.419 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.886 15.123 -5.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.112 16.845 -6.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.050 16.808 -5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.238 18.017 -5.755 1.00 0.00 H new ATOM 390 N ASP A 29 6.258 16.048 -0.619 1.00 0.00 N ATOM 391 CA ASP A 29 7.703 15.889 -0.503 1.00 0.00 C ATOM 392 C ASP A 29 8.061 14.464 -0.091 1.00 0.00 C ATOM 393 O ASP A 29 8.569 14.233 1.007 1.00 0.00 O ATOM 394 CB ASP A 29 8.267 16.883 0.513 1.00 0.00 C ATOM 395 CG ASP A 29 8.665 18.199 -0.126 1.00 0.00 C ATOM 396 OD1 ASP A 29 7.783 18.871 -0.701 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.860 18.557 -0.051 1.00 0.00 O ATOM 0 H ASP A 29 5.732 15.733 0.196 1.00 0.00 H new ATOM 0 HA ASP A 29 8.145 16.089 -1.479 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.523 17.069 1.287 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.135 16.443 1.004 1.00 0.00 H new ATOM 402 N PHE A 30 7.792 13.511 -0.978 1.00 0.00 N ATOM 403 CA PHE A 30 8.084 12.109 -0.706 1.00 0.00 C ATOM 404 C PHE A 30 9.465 11.953 -0.076 1.00 0.00 C ATOM 405 O PHE A 30 9.658 11.145 0.831 1.00 0.00 O ATOM 406 CB PHE A 30 8.003 11.290 -1.995 1.00 0.00 C ATOM 407 CG PHE A 30 6.973 11.796 -2.964 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.703 12.140 -2.528 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.274 11.930 -4.310 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.753 12.605 -3.417 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.329 12.395 -5.204 1.00 0.00 C ATOM 412 CZ PHE A 30 5.067 12.734 -4.756 1.00 0.00 C ATOM 0 H PHE A 30 7.372 13.685 -1.891 1.00 0.00 H new ATOM 0 HA PHE A 30 7.339 11.739 -0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.979 11.294 -2.480 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.776 10.254 -1.744 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.453 12.043 -1.482 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.260 11.668 -4.665 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.766 12.867 -3.065 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.576 12.493 -6.251 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.327 13.100 -5.452 1.00 0.00 H new ATOM 422 N ASN A 31 10.424 12.732 -0.566 1.00 0.00 N ATOM 423 CA ASN A 31 11.788 12.681 -0.054 1.00 0.00 C ATOM 424 C ASN A 31 11.797 12.707 1.471 1.00 0.00 C ATOM 425 O ASN A 31 12.311 11.792 2.115 1.00 0.00 O ATOM 426 CB ASN A 31 12.605 13.854 -0.599 1.00 0.00 C ATOM 427 CG ASN A 31 12.700 13.837 -2.113 1.00 0.00 C ATOM 428 OD1 ASN A 31 12.041 14.622 -2.795 1.00 0.00 O ATOM 429 ND2 ASN A 31 13.522 12.941 -2.645 1.00 0.00 N ATOM 0 H ASN A 31 10.281 13.407 -1.318 1.00 0.00 H new ATOM 0 HA ASN A 31 12.240 11.747 -0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.151 14.791 -0.276 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.608 13.823 -0.174 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.627 12.883 -3.658 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.049 12.310 -2.041 1.00 0.00 H new ATOM 436 N ASP A 32 11.226 13.761 2.043 1.00 0.00 N ATOM 437 CA ASP A 32 11.165 13.906 3.493 1.00 0.00 C ATOM 438 C ASP A 32 10.544 12.670 4.138 1.00 0.00 C ATOM 439 O ASP A 32 11.162 12.024 4.983 1.00 0.00 O ATOM 440 CB ASP A 32 10.362 15.152 3.870 1.00 0.00 C ATOM 441 CG ASP A 32 10.984 16.426 3.334 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.459 16.415 2.179 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.995 17.435 4.068 1.00 0.00 O ATOM 0 H ASP A 32 10.798 14.528 1.524 1.00 0.00 H new ATOM 0 HA ASP A 32 12.184 14.014 3.865 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.347 15.057 3.485 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.286 15.217 4.955 1.00 0.00 H new ATOM 448 N ILE A 33 9.319 12.351 3.733 1.00 0.00 N ATOM 449 CA ILE A 33 8.616 11.193 4.272 1.00 0.00 C ATOM 450 C ILE A 33 9.496 9.948 4.233 1.00 0.00 C ATOM 451 O ILE A 33 9.921 9.445 5.272 1.00 0.00 O ATOM 452 CB ILE A 33 7.316 10.914 3.494 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.414 12.150 3.505 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.590 9.717 4.090 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.459 12.211 2.332 1.00 0.00 C ATOM 0 H ILE A 33 8.794 12.877 3.035 1.00 0.00 H new ATOM 0 HA ILE A 33 8.368 11.427 5.307 1.00 0.00 H new ATOM 0 HB ILE A 33 7.571 10.683 2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.840 12.163 4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.037 13.045 3.503 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.673 9.532 3.530 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.232 8.838 4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.344 9.923 5.132 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.851 13.113 2.404 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.026 12.230 1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.811 11.335 2.344 1.00 0.00 H new ATOM 467 N ARG A 34 9.764 9.457 3.028 1.00 0.00 N ATOM 468 CA ARG A 34 10.594 8.272 2.854 1.00 0.00 C ATOM 469 C ARG A 34 11.858 8.362 3.704 1.00 0.00 C ATOM 470 O ARG A 34 12.487 7.349 4.006 1.00 0.00 O ATOM 471 CB ARG A 34 10.970 8.097 1.381 1.00 0.00 C ATOM 472 CG ARG A 34 12.035 7.040 1.146 1.00 0.00 C ATOM 473 CD ARG A 34 12.581 7.105 -0.272 1.00 0.00 C ATOM 474 NE ARG A 34 13.641 8.101 -0.406 1.00 0.00 N ATOM 475 CZ ARG A 34 14.807 8.021 0.225 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.062 6.998 1.029 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.722 8.968 0.053 1.00 0.00 N ATOM 0 H ARG A 34 9.418 9.862 2.158 1.00 0.00 H new ATOM 0 HA ARG A 34 10.018 7.406 3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.076 7.832 0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.324 9.051 0.989 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.849 7.178 1.857 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.615 6.051 1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 34 12.966 6.126 -0.557 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.771 7.343 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 34 13.477 8.901 -1.017 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.362 6.269 1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.959 6.940 1.512 1.00 0.00 H new ATOM 0 HH21 ARG A 34 15.529 9.757 -0.564 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.617 8.906 0.538 1.00 0.00 H new ATOM 491 N GLN A 35 12.222 9.582 4.086 1.00 0.00 N ATOM 492 CA GLN A 35 13.410 9.805 4.900 1.00 0.00 C ATOM 493 C GLN A 35 13.209 9.271 6.315 1.00 0.00 C ATOM 494 O GLN A 35 13.895 8.341 6.741 1.00 0.00 O ATOM 495 CB GLN A 35 13.750 11.296 4.948 1.00 0.00 C ATOM 496 CG GLN A 35 15.231 11.576 5.144 1.00 0.00 C ATOM 497 CD GLN A 35 15.641 12.938 4.619 1.00 0.00 C ATOM 498 OE1 GLN A 35 15.299 13.970 5.198 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.380 12.949 3.515 1.00 0.00 N ATOM 0 H GLN A 35 11.711 10.431 3.845 1.00 0.00 H new ATOM 0 HA GLN A 35 14.239 9.266 4.442 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.419 11.766 4.022 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.190 11.762 5.759 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.472 11.512 6.205 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.813 10.805 4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 35 16.641 12.070 3.067 1.00 0.00 H new ATOM 0 HE22 GLN A 35 16.686 13.836 3.115 1.00 0.00 H new ATOM 508 N ASP A 36 12.266 9.865 7.037 1.00 0.00 N ATOM 509 CA ASP A 36 11.974 9.449 8.404 1.00 0.00 C ATOM 510 C ASP A 36 10.678 8.645 8.462 1.00 0.00 C ATOM 511 O ASP A 36 10.662 7.508 8.934 1.00 0.00 O ATOM 512 CB ASP A 36 11.873 10.669 9.320 1.00 0.00 C ATOM 513 CG ASP A 36 13.219 11.089 9.877 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.013 10.197 10.245 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.479 12.307 9.944 1.00 0.00 O ATOM 0 H ASP A 36 11.690 10.636 6.699 1.00 0.00 H new ATOM 0 HA ASP A 36 12.791 8.814 8.747 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.437 11.500 8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.196 10.445 10.144 1.00 0.00 H new ATOM 520 N PHE A 37 9.595 9.244 7.979 1.00 0.00 N ATOM 521 CA PHE A 37 8.294 8.583 7.979 1.00 0.00 C ATOM 522 C PHE A 37 8.433 7.108 7.617 1.00 0.00 C ATOM 523 O PHE A 37 8.097 6.228 8.411 1.00 0.00 O ATOM 524 CB PHE A 37 7.349 9.275 6.993 1.00 0.00 C ATOM 525 CG PHE A 37 6.584 10.417 7.597 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.249 11.518 8.114 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.199 10.389 7.650 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.547 12.571 8.671 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.493 11.439 8.206 1.00 0.00 C ATOM 530 CZ PHE A 37 5.167 12.531 8.717 1.00 0.00 C ATOM 0 H PHE A 37 9.591 10.184 7.583 1.00 0.00 H new ATOM 0 HA PHE A 37 7.877 8.654 8.984 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.927 9.643 6.146 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.643 8.542 6.603 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.328 11.554 8.081 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.666 9.538 7.253 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.077 13.424 9.070 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.414 11.406 8.241 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.616 13.352 9.152 1.00 0.00 H new ATOM 540 N LEU A 38 8.930 6.844 6.413 1.00 0.00 N ATOM 541 CA LEU A 38 9.114 5.474 5.945 1.00 0.00 C ATOM 542 C LEU A 38 10.478 5.304 5.283 1.00 0.00 C ATOM 543 O LEU A 38 10.643 5.510 4.081 1.00 0.00 O ATOM 544 CB LEU A 38 8.006 5.098 4.960 1.00 0.00 C ATOM 545 CG LEU A 38 6.574 5.336 5.438 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.647 5.568 4.254 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.089 4.161 6.274 1.00 0.00 C ATOM 0 H LEU A 38 9.213 7.560 5.744 1.00 0.00 H new ATOM 0 HA LEU A 38 9.064 4.811 6.809 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.159 5.662 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.113 4.043 4.709 1.00 0.00 H new ATOM 0 HG LEU A 38 6.564 6.230 6.062 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.632 5.736 4.614 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.983 6.441 3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.662 4.693 3.604 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.068 4.348 6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.115 3.252 5.673 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.736 4.041 7.143 1.00 0.00 H new ATOM 559 N PRO A 39 11.481 4.914 6.085 1.00 0.00 N ATOM 560 CA PRO A 39 12.847 4.705 5.600 1.00 0.00 C ATOM 561 C PRO A 39 12.960 3.478 4.700 1.00 0.00 C ATOM 562 O PRO A 39 13.795 3.435 3.796 1.00 0.00 O ATOM 563 CB PRO A 39 13.653 4.501 6.885 1.00 0.00 C ATOM 564 CG PRO A 39 12.664 3.993 7.877 1.00 0.00 C ATOM 565 CD PRO A 39 11.356 4.649 7.529 1.00 0.00 C ATOM 0 HA PRO A 39 13.195 5.539 4.990 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.464 3.789 6.734 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.106 5.434 7.220 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.582 2.907 7.826 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.968 4.242 8.894 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.509 3.998 7.746 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.204 5.568 8.095 1.00 0.00 H new ATOM 573 N TRP A 40 12.116 2.485 4.954 1.00 0.00 N ATOM 574 CA TRP A 40 12.122 1.257 4.165 1.00 0.00 C ATOM 575 C TRP A 40 11.394 1.458 2.841 1.00 0.00 C ATOM 576 O TRP A 40 11.861 1.016 1.791 1.00 0.00 O ATOM 577 CB TRP A 40 11.471 0.119 4.952 1.00 0.00 C ATOM 578 CG TRP A 40 10.101 0.454 5.460 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.924 0.336 4.778 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.769 0.964 6.755 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.879 0.742 5.573 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.371 1.131 6.791 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.515 1.294 7.890 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.708 1.615 7.916 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.855 1.774 9.005 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.463 1.930 9.012 1.00 0.00 C ATOM 0 H TRP A 40 11.419 2.505 5.699 1.00 0.00 H new ATOM 0 HA TRP A 40 13.158 0.995 3.952 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.409 -0.764 4.316 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.110 -0.141 5.796 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.828 -0.023 3.764 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.896 0.752 5.300 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.589 1.176 7.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.635 1.737 7.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.422 2.033 9.887 1.00 0.00 H new ATOM 0 HH2 TRP A 40 7.977 2.306 9.900 1.00 0.00 H new ATOM 597 N LYS A 41 10.246 2.126 2.897 1.00 0.00 N ATOM 598 CA LYS A 41 9.453 2.387 1.701 1.00 0.00 C ATOM 599 C LYS A 41 10.287 3.097 0.640 1.00 0.00 C ATOM 600 O LYS A 41 11.197 3.862 0.959 1.00 0.00 O ATOM 601 CB LYS A 41 8.228 3.232 2.052 1.00 0.00 C ATOM 602 CG LYS A 41 7.167 2.472 2.830 1.00 0.00 C ATOM 603 CD LYS A 41 6.449 1.461 1.953 1.00 0.00 C ATOM 604 CE LYS A 41 5.685 0.444 2.787 1.00 0.00 C ATOM 605 NZ LYS A 41 5.309 -0.756 1.989 1.00 0.00 N ATOM 0 H LYS A 41 9.844 2.496 3.758 1.00 0.00 H new ATOM 0 HA LYS A 41 9.123 1.430 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.548 4.094 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.787 3.616 1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.630 1.959 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.444 3.175 3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.759 1.980 1.288 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.173 0.946 1.322 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.296 0.139 3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.785 0.908 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.790 -1.425 2.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.705 -0.468 1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.169 -1.214 1.624 1.00 0.00 H new ATOM 619 N SER A 42 9.970 2.839 -0.625 1.00 0.00 N ATOM 620 CA SER A 42 10.691 3.452 -1.734 1.00 0.00 C ATOM 621 C SER A 42 10.124 4.832 -2.055 1.00 0.00 C ATOM 622 O SER A 42 9.034 5.188 -1.606 1.00 0.00 O ATOM 623 CB SER A 42 10.619 2.558 -2.974 1.00 0.00 C ATOM 624 OG SER A 42 11.701 1.645 -3.007 1.00 0.00 O ATOM 0 H SER A 42 9.219 2.210 -0.907 1.00 0.00 H new ATOM 0 HA SER A 42 11.734 3.567 -1.437 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.677 2.010 -2.977 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.632 3.175 -3.872 1.00 0.00 H new ATOM 0 HG SER A 42 11.631 1.084 -3.808 1.00 0.00 H new ATOM 630 N LEU A 43 10.872 5.606 -2.834 1.00 0.00 N ATOM 631 CA LEU A 43 10.446 6.947 -3.216 1.00 0.00 C ATOM 632 C LEU A 43 9.112 6.906 -3.955 1.00 0.00 C ATOM 633 O LEU A 43 8.106 7.428 -3.473 1.00 0.00 O ATOM 634 CB LEU A 43 11.508 7.610 -4.095 1.00 0.00 C ATOM 635 CG LEU A 43 11.436 9.134 -4.201 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.125 9.563 -4.841 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.595 9.772 -2.829 1.00 0.00 C ATOM 0 H LEU A 43 11.777 5.327 -3.213 1.00 0.00 H new ATOM 0 HA LEU A 43 10.318 7.533 -2.306 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.491 7.339 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.433 7.192 -5.099 1.00 0.00 H new ATOM 0 HG LEU A 43 12.255 9.474 -4.835 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.092 10.650 -4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.051 9.135 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.291 9.211 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.541 10.857 -2.924 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.798 9.425 -2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.560 9.492 -2.407 1.00 0.00 H new ATOM 649 N THR A 44 9.110 6.277 -5.127 1.00 0.00 N ATOM 650 CA THR A 44 7.899 6.166 -5.931 1.00 0.00 C ATOM 651 C THR A 44 6.841 5.331 -5.218 1.00 0.00 C ATOM 652 O THR A 44 5.674 5.719 -5.150 1.00 0.00 O ATOM 653 CB THR A 44 8.195 5.535 -7.305 1.00 0.00 C ATOM 654 OG1 THR A 44 9.477 5.965 -7.776 1.00 0.00 O ATOM 655 CG2 THR A 44 7.124 5.917 -8.316 1.00 0.00 C ATOM 0 H THR A 44 9.933 5.837 -5.540 1.00 0.00 H new ATOM 0 HA THR A 44 7.521 7.178 -6.077 1.00 0.00 H new ATOM 0 HB THR A 44 8.196 4.451 -7.190 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.658 5.558 -8.649 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.353 5.461 -9.279 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.153 5.563 -7.969 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.097 7.001 -8.426 1.00 0.00 H new ATOM 663 N SER A 45 7.254 4.185 -4.690 1.00 0.00 N ATOM 664 CA SER A 45 6.340 3.294 -3.984 1.00 0.00 C ATOM 665 C SER A 45 5.333 4.090 -3.161 1.00 0.00 C ATOM 666 O SER A 45 4.129 3.845 -3.228 1.00 0.00 O ATOM 667 CB SER A 45 7.122 2.343 -3.075 1.00 0.00 C ATOM 668 OG SER A 45 7.674 1.268 -3.816 1.00 0.00 O ATOM 0 H SER A 45 8.216 3.850 -4.737 1.00 0.00 H new ATOM 0 HA SER A 45 5.795 2.710 -4.726 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.920 2.890 -2.572 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.464 1.953 -2.299 1.00 0.00 H new ATOM 0 HG SER A 45 8.031 0.595 -3.200 1.00 0.00 H new ATOM 674 N ILE A 46 5.836 5.044 -2.385 1.00 0.00 N ATOM 675 CA ILE A 46 4.981 5.877 -1.548 1.00 0.00 C ATOM 676 C ILE A 46 4.024 6.708 -2.396 1.00 0.00 C ATOM 677 O ILE A 46 2.862 6.895 -2.035 1.00 0.00 O ATOM 678 CB ILE A 46 5.811 6.820 -0.658 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.713 6.011 0.279 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.896 7.737 0.141 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.864 6.809 0.847 1.00 0.00 C ATOM 0 H ILE A 46 6.831 5.259 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 46 4.408 5.202 -0.912 1.00 0.00 H new ATOM 0 HB ILE A 46 6.443 7.436 -1.298 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.112 5.620 1.100 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.109 5.152 -0.263 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.498 8.398 0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.292 8.334 -0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.242 7.137 0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.460 6.173 1.501 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.488 7.178 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.475 7.653 1.417 1.00 0.00 H new ATOM 693 N ILE A 47 4.521 7.204 -3.525 1.00 0.00 N ATOM 694 CA ILE A 47 3.711 8.012 -4.426 1.00 0.00 C ATOM 695 C ILE A 47 2.520 7.219 -4.955 1.00 0.00 C ATOM 696 O ILE A 47 1.372 7.639 -4.816 1.00 0.00 O ATOM 697 CB ILE A 47 4.538 8.531 -5.616 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.708 9.383 -5.120 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.658 9.332 -6.565 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.708 9.724 -6.202 1.00 0.00 C ATOM 0 H ILE A 47 5.481 7.060 -3.837 1.00 0.00 H new ATOM 0 HA ILE A 47 3.350 8.863 -3.848 1.00 0.00 H new ATOM 0 HB ILE A 47 4.940 7.676 -6.159 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.319 10.307 -4.692 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.220 8.851 -4.318 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.258 9.692 -7.401 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.856 8.697 -6.941 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.229 10.182 -6.034 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.510 10.329 -5.779 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.126 8.805 -6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.210 10.284 -6.994 1.00 0.00 H new ATOM 712 N GLU A 48 2.804 6.070 -5.562 1.00 0.00 N ATOM 713 CA GLU A 48 1.756 5.218 -6.112 1.00 0.00 C ATOM 714 C GLU A 48 0.496 5.283 -5.252 1.00 0.00 C ATOM 715 O GLU A 48 -0.607 5.480 -5.762 1.00 0.00 O ATOM 716 CB GLU A 48 2.244 3.772 -6.211 1.00 0.00 C ATOM 717 CG GLU A 48 2.950 3.457 -7.519 1.00 0.00 C ATOM 718 CD GLU A 48 3.395 2.011 -7.610 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.403 1.659 -6.960 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.737 1.230 -8.328 1.00 0.00 O ATOM 0 H GLU A 48 3.750 5.709 -5.685 1.00 0.00 H new ATOM 0 HA GLU A 48 1.514 5.581 -7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.923 3.569 -5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.392 3.101 -6.097 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.282 3.680 -8.351 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.818 4.107 -7.624 1.00 0.00 H new ATOM 727 N TYR A 49 0.669 5.114 -3.945 1.00 0.00 N ATOM 728 CA TYR A 49 -0.453 5.149 -3.015 1.00 0.00 C ATOM 729 C TYR A 49 -1.253 6.439 -3.176 1.00 0.00 C ATOM 730 O TYR A 49 -2.479 6.414 -3.275 1.00 0.00 O ATOM 731 CB TYR A 49 0.046 5.021 -1.575 1.00 0.00 C ATOM 732 CG TYR A 49 -1.013 4.547 -0.607 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.363 3.203 -0.534 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.662 5.440 0.235 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.331 2.765 0.349 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.631 5.009 1.122 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.962 3.672 1.175 1.00 0.00 C ATOM 738 OH TYR A 49 -3.925 3.239 2.057 1.00 0.00 O ATOM 0 H TYR A 49 1.575 4.952 -3.506 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.106 4.306 -3.241 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.885 4.326 -1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.423 5.988 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.870 2.490 -1.178 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -1.406 6.488 0.196 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -2.592 1.718 0.392 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.126 5.717 1.770 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.270 4.002 2.566 1.00 0.00 H new ATOM 748 N TYR A 50 -0.548 7.565 -3.199 1.00 0.00 N ATOM 749 CA TYR A 50 -1.190 8.866 -3.346 1.00 0.00 C ATOM 750 C TYR A 50 -2.418 8.769 -4.247 1.00 0.00 C ATOM 751 O TYR A 50 -3.486 9.284 -3.915 1.00 0.00 O ATOM 752 CB TYR A 50 -0.202 9.884 -3.918 1.00 0.00 C ATOM 753 CG TYR A 50 -0.797 11.260 -4.114 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.428 11.922 -3.067 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.729 11.900 -5.346 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.973 13.179 -3.241 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.271 13.157 -5.529 1.00 0.00 C ATOM 758 CZ TYR A 50 -1.892 13.792 -4.473 1.00 0.00 C ATOM 759 OH TYR A 50 -2.434 15.045 -4.653 1.00 0.00 O ATOM 0 H TYR A 50 0.468 7.603 -3.118 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.512 9.198 -2.359 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.656 9.960 -3.250 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.170 9.518 -4.875 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.493 11.445 -2.100 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.244 11.406 -6.175 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.460 13.679 -2.417 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.209 13.640 -6.493 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.290 15.334 -5.578 1.00 0.00 H new