USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 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 180:sc= 0 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+ -171:sc= 0 (180deg=-0.0253) USER MOD Single : A 26 TYR OH : rot -89:sc= 0.51 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0834 (180deg=-0.474) USER MOD Single : A 31 ASN : amide:sc= -0.148 K(o=-0.15,f=-0.77) USER MOD Single : A 35 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.05) 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= 0.00827 USER MOD Single : A 45 SER OG : rot 120:sc= -0.94 USER MOD Single : A 49 TYR OH : rot 165:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.696 -2.041 5.198 1.00 0.00 N ATOM 138 CA SER A 12 -0.040 -2.443 6.391 1.00 0.00 C ATOM 139 C SER A 12 -0.778 -1.255 7.001 1.00 0.00 C ATOM 140 O SER A 12 -0.348 -0.110 6.871 1.00 0.00 O ATOM 141 CB SER A 12 0.914 -3.049 7.423 1.00 0.00 C ATOM 142 OG SER A 12 0.250 -4.008 8.229 1.00 0.00 O ATOM 0 HA SER A 12 -0.775 -3.194 6.099 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.756 -3.518 6.914 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.322 -2.259 8.054 1.00 0.00 H new ATOM 0 HG SER A 12 0.881 -4.382 8.879 1.00 0.00 H new ATOM 148 N ALA A 13 -1.893 -1.538 7.667 1.00 0.00 N ATOM 149 CA ALA A 13 -2.691 -0.495 8.298 1.00 0.00 C ATOM 150 C ALA A 13 -1.803 0.613 8.856 1.00 0.00 C ATOM 151 O ALA A 13 -1.908 1.770 8.449 1.00 0.00 O ATOM 152 CB ALA A 13 -3.556 -1.087 9.402 1.00 0.00 C ATOM 0 H ALA A 13 -2.264 -2.481 7.783 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.339 -0.058 7.538 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.147 -0.296 9.865 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.223 -1.838 8.978 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.918 -1.551 10.154 1.00 0.00 H new ATOM 158 N SER A 14 -0.930 0.252 9.791 1.00 0.00 N ATOM 159 CA SER A 14 -0.028 1.216 10.408 1.00 0.00 C ATOM 160 C SER A 14 0.583 2.138 9.357 1.00 0.00 C ATOM 161 O SER A 14 0.553 3.361 9.495 1.00 0.00 O ATOM 162 CB SER A 14 1.081 0.493 11.174 1.00 0.00 C ATOM 163 OG SER A 14 0.539 -0.411 12.122 1.00 0.00 O ATOM 0 H SER A 14 -0.829 -0.702 10.138 1.00 0.00 H new ATOM 0 HA SER A 14 -0.606 1.821 11.106 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.718 -0.048 10.474 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.712 1.222 11.682 1.00 0.00 H new ATOM 0 HG SER A 14 1.268 -0.862 12.598 1.00 0.00 H new ATOM 169 N GLU A 15 1.137 1.542 8.306 1.00 0.00 N ATOM 170 CA GLU A 15 1.756 2.309 7.232 1.00 0.00 C ATOM 171 C GLU A 15 0.725 3.187 6.527 1.00 0.00 C ATOM 172 O GLU A 15 0.917 4.395 6.385 1.00 0.00 O ATOM 173 CB GLU A 15 2.419 1.370 6.221 1.00 0.00 C ATOM 174 CG GLU A 15 3.859 1.027 6.563 1.00 0.00 C ATOM 175 CD GLU A 15 4.357 -0.202 5.827 1.00 0.00 C ATOM 176 OE1 GLU A 15 3.791 -0.524 4.761 1.00 0.00 O ATOM 177 OE2 GLU A 15 5.310 -0.842 6.317 1.00 0.00 O ATOM 0 H GLU A 15 1.170 0.531 8.176 1.00 0.00 H new ATOM 0 HA GLU A 15 2.517 2.953 7.672 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.840 0.449 6.159 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.389 1.832 5.234 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.498 1.876 6.319 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.944 0.862 7.637 1.00 0.00 H new ATOM 184 N ALA A 16 -0.366 2.571 6.087 1.00 0.00 N ATOM 185 CA ALA A 16 -1.427 3.296 5.398 1.00 0.00 C ATOM 186 C ALA A 16 -1.722 4.623 6.088 1.00 0.00 C ATOM 187 O ALA A 16 -1.789 5.668 5.440 1.00 0.00 O ATOM 188 CB ALA A 16 -2.686 2.445 5.325 1.00 0.00 C ATOM 0 H ALA A 16 -0.539 1.572 6.195 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.088 3.511 4.385 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.470 2.999 4.808 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.472 1.525 4.781 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.019 2.201 6.334 1.00 0.00 H new ATOM 194 N CYS A 17 -1.898 4.574 7.403 1.00 0.00 N ATOM 195 CA CYS A 17 -2.189 5.774 8.181 1.00 0.00 C ATOM 196 C CYS A 17 -1.010 6.742 8.147 1.00 0.00 C ATOM 197 O CYS A 17 -1.186 7.944 7.946 1.00 0.00 O ATOM 198 CB CYS A 17 -2.517 5.402 9.627 1.00 0.00 C ATOM 199 SG CYS A 17 -3.103 6.787 10.631 1.00 0.00 S ATOM 0 H CYS A 17 -1.845 3.717 7.954 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.053 6.266 7.735 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.277 4.621 9.626 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.627 4.980 10.093 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.356 6.372 11.837 1.00 0.00 H new ATOM 205 N LEU A 18 0.191 6.211 8.346 1.00 0.00 N ATOM 206 CA LEU A 18 1.400 7.028 8.340 1.00 0.00 C ATOM 207 C LEU A 18 1.439 7.933 7.113 1.00 0.00 C ATOM 208 O LEU A 18 1.808 9.104 7.204 1.00 0.00 O ATOM 209 CB LEU A 18 2.643 6.136 8.370 1.00 0.00 C ATOM 210 CG LEU A 18 3.175 5.774 9.756 1.00 0.00 C ATOM 211 CD1 LEU A 18 3.916 4.447 9.714 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.081 6.877 10.284 1.00 0.00 C ATOM 0 H LEU A 18 0.354 5.218 8.514 1.00 0.00 H new ATOM 0 HA LEU A 18 1.389 7.655 9.231 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.416 5.213 7.837 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.438 6.636 7.817 1.00 0.00 H new ATOM 0 HG LEU A 18 2.328 5.671 10.434 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.287 4.206 10.710 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.238 3.662 9.380 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.755 4.520 9.022 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.451 6.602 11.272 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.924 7.012 9.606 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.518 7.808 10.353 1.00 0.00 H new ATOM 224 N PHE A 19 1.053 7.383 5.966 1.00 0.00 N ATOM 225 CA PHE A 19 1.043 8.141 4.721 1.00 0.00 C ATOM 226 C PHE A 19 0.111 9.345 4.824 1.00 0.00 C ATOM 227 O PHE A 19 0.551 10.491 4.751 1.00 0.00 O ATOM 228 CB PHE A 19 0.610 7.246 3.557 1.00 0.00 C ATOM 229 CG PHE A 19 0.565 7.959 2.236 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.733 8.396 1.630 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.643 8.193 1.600 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.694 9.051 0.413 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.687 8.848 0.385 1.00 0.00 C ATOM 234 CZ PHE A 19 0.484 9.279 -0.209 1.00 0.00 C ATOM 0 H PHE A 19 0.743 6.416 5.873 1.00 0.00 H new ATOM 0 HA PHE A 19 2.055 8.501 4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.297 6.403 3.482 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.376 6.835 3.773 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.683 8.223 2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.561 7.859 2.060 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.611 9.384 -0.051 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.636 9.023 -0.101 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.452 9.793 -1.158 1.00 0.00 H new ATOM 244 N GLU A 20 -1.179 9.074 4.993 1.00 0.00 N ATOM 245 CA GLU A 20 -2.174 10.134 5.105 1.00 0.00 C ATOM 246 C GLU A 20 -1.606 11.335 5.856 1.00 0.00 C ATOM 247 O GLU A 20 -1.597 12.453 5.342 1.00 0.00 O ATOM 248 CB GLU A 20 -3.425 9.618 5.818 1.00 0.00 C ATOM 249 CG GLU A 20 -4.352 8.816 4.920 1.00 0.00 C ATOM 250 CD GLU A 20 -5.799 8.879 5.368 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.172 8.109 6.278 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.557 9.699 4.811 1.00 0.00 O ATOM 0 H GLU A 20 -1.560 8.130 5.055 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.444 10.451 4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.122 8.996 6.661 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.974 10.465 6.228 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.275 9.190 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.026 7.776 4.904 1.00 0.00 H new ATOM 259 N GLU A 21 -1.134 11.094 7.075 1.00 0.00 N ATOM 260 CA GLU A 21 -0.566 12.156 7.897 1.00 0.00 C ATOM 261 C GLU A 21 0.689 12.734 7.249 1.00 0.00 C ATOM 262 O GLU A 21 0.968 13.927 7.366 1.00 0.00 O ATOM 263 CB GLU A 21 -0.235 11.629 9.294 1.00 0.00 C ATOM 264 CG GLU A 21 0.823 10.538 9.298 1.00 0.00 C ATOM 265 CD GLU A 21 1.453 10.340 10.663 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.713 10.022 11.617 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.686 10.503 10.778 1.00 0.00 O ATOM 0 H GLU A 21 -1.134 10.174 7.515 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.308 12.950 7.983 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.107 12.458 9.914 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.145 11.242 9.752 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.374 9.601 8.970 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.600 10.789 8.576 1.00 0.00 H new ATOM 274 N ALA A 22 1.441 11.879 6.565 1.00 0.00 N ATOM 275 CA ALA A 22 2.665 12.303 5.897 1.00 0.00 C ATOM 276 C ALA A 22 2.392 13.447 4.925 1.00 0.00 C ATOM 277 O ALA A 22 3.083 14.466 4.939 1.00 0.00 O ATOM 278 CB ALA A 22 3.303 11.130 5.168 1.00 0.00 C ATOM 0 H ALA A 22 1.224 10.888 6.459 1.00 0.00 H new ATOM 0 HA ALA A 22 3.358 12.664 6.657 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.216 11.462 4.674 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.543 10.344 5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.608 10.743 4.423 1.00 0.00 H new ATOM 284 N LEU A 23 1.381 13.271 4.082 1.00 0.00 N ATOM 285 CA LEU A 23 1.017 14.289 3.101 1.00 0.00 C ATOM 286 C LEU A 23 0.562 15.571 3.791 1.00 0.00 C ATOM 287 O LEU A 23 0.837 16.672 3.317 1.00 0.00 O ATOM 288 CB LEU A 23 -0.092 13.768 2.185 1.00 0.00 C ATOM 289 CG LEU A 23 -0.104 14.326 0.762 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.107 13.833 -0.015 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.391 13.941 0.048 1.00 0.00 C ATOM 0 H LEU A 23 0.799 12.434 4.057 1.00 0.00 H new ATOM 0 HA LEU A 23 1.899 14.514 2.502 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.008 12.683 2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.053 13.990 2.649 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.056 15.413 0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.081 14.240 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.018 14.161 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.090 12.744 -0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.381 14.347 -0.963 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.471 12.855 0.002 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.244 14.345 0.593 1.00 0.00 H new ATOM 303 N GLU A 24 -0.133 15.418 4.913 1.00 0.00 N ATOM 304 CA GLU A 24 -0.624 16.565 5.669 1.00 0.00 C ATOM 305 C GLU A 24 0.533 17.341 6.291 1.00 0.00 C ATOM 306 O GLU A 24 0.534 18.573 6.304 1.00 0.00 O ATOM 307 CB GLU A 24 -1.593 16.107 6.762 1.00 0.00 C ATOM 308 CG GLU A 24 -2.992 15.812 6.250 1.00 0.00 C ATOM 309 CD GLU A 24 -3.907 15.274 7.332 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.522 14.294 8.003 1.00 0.00 O ATOM 311 OE2 GLU A 24 -5.011 15.832 7.507 1.00 0.00 O ATOM 0 H GLU A 24 -0.369 14.512 5.319 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.152 17.224 4.980 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.193 15.212 7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.651 16.878 7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.423 16.723 5.835 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.932 15.089 5.437 1.00 0.00 H new ATOM 318 N LYS A 25 1.516 16.613 6.809 1.00 0.00 N ATOM 319 CA LYS A 25 2.679 17.232 7.434 1.00 0.00 C ATOM 320 C LYS A 25 3.664 17.727 6.380 1.00 0.00 C ATOM 321 O LYS A 25 3.917 18.927 6.269 1.00 0.00 O ATOM 322 CB LYS A 25 3.373 16.235 8.366 1.00 0.00 C ATOM 323 CG LYS A 25 4.349 16.883 9.332 1.00 0.00 C ATOM 324 CD LYS A 25 5.363 15.882 9.857 1.00 0.00 C ATOM 325 CE LYS A 25 4.786 15.044 10.988 1.00 0.00 C ATOM 326 NZ LYS A 25 4.721 15.807 12.266 1.00 0.00 N ATOM 0 H LYS A 25 1.531 15.593 6.808 1.00 0.00 H new ATOM 0 HA LYS A 25 2.336 18.087 8.016 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.616 15.695 8.935 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.905 15.498 7.764 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.869 17.700 8.832 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.800 17.318 10.167 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.684 15.228 9.046 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.249 16.411 10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.786 14.706 10.716 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.397 14.152 11.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.468 15.163 13.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.648 16.237 12.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.002 16.554 12.188 1.00 0.00 H new ATOM 340 N TYR A 26 4.214 16.797 5.608 1.00 0.00 N ATOM 341 CA TYR A 26 5.172 17.140 4.563 1.00 0.00 C ATOM 342 C TYR A 26 4.457 17.472 3.257 1.00 0.00 C ATOM 343 O TYR A 26 4.514 18.601 2.774 1.00 0.00 O ATOM 344 CB TYR A 26 6.153 15.987 4.341 1.00 0.00 C ATOM 345 CG TYR A 26 7.219 15.887 5.407 1.00 0.00 C ATOM 346 CD1 TYR A 26 7.895 17.017 5.850 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.551 14.662 5.974 1.00 0.00 C ATOM 348 CE1 TYR A 26 8.871 16.930 6.824 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.525 14.565 6.948 1.00 0.00 C ATOM 350 CZ TYR A 26 9.183 15.703 7.370 1.00 0.00 C ATOM 351 OH TYR A 26 10.154 15.612 8.341 1.00 0.00 O ATOM 0 H TYR A 26 4.013 15.800 5.686 1.00 0.00 H new ATOM 0 HA TYR A 26 5.725 18.021 4.888 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.597 15.050 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.632 16.111 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.653 17.980 5.426 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.038 13.770 5.647 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.387 17.819 7.156 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.771 13.605 7.377 1.00 0.00 H new ATOM 0 HH TYR A 26 11.027 15.471 7.918 1.00 0.00 H new ATOM 361 N GLY A 27 3.782 16.476 2.689 1.00 0.00 N ATOM 362 CA GLY A 27 3.064 16.681 1.444 1.00 0.00 C ATOM 363 C GLY A 27 3.760 16.038 0.261 1.00 0.00 C ATOM 364 O GLY A 27 4.523 15.085 0.423 1.00 0.00 O ATOM 0 H GLY A 27 3.720 15.531 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.058 16.271 1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.957 17.750 1.262 1.00 0.00 H new ATOM 368 N LYS A 28 3.496 16.557 -0.932 1.00 0.00 N ATOM 369 CA LYS A 28 4.102 16.028 -2.149 1.00 0.00 C ATOM 370 C LYS A 28 5.557 15.642 -1.908 1.00 0.00 C ATOM 371 O LYS A 28 6.100 14.773 -2.591 1.00 0.00 O ATOM 372 CB LYS A 28 4.018 17.060 -3.276 1.00 0.00 C ATOM 373 CG LYS A 28 2.599 17.502 -3.591 1.00 0.00 C ATOM 374 CD LYS A 28 1.802 16.388 -4.251 1.00 0.00 C ATOM 375 CE LYS A 28 2.235 16.172 -5.693 1.00 0.00 C ATOM 376 NZ LYS A 28 1.962 17.367 -6.539 1.00 0.00 N ATOM 0 H LYS A 28 2.866 17.345 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 28 3.550 15.134 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.609 17.934 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.467 16.640 -4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.101 17.812 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.625 18.371 -4.248 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.932 15.463 -3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.740 16.632 -4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.300 15.942 -5.722 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.712 15.309 -6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.945 17.087 -7.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.042 17.775 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.709 18.075 -6.391 1.00 0.00 H new ATOM 390 N ASP A 29 6.183 16.290 -0.932 1.00 0.00 N ATOM 391 CA ASP A 29 7.576 16.012 -0.600 1.00 0.00 C ATOM 392 C ASP A 29 7.744 14.571 -0.125 1.00 0.00 C ATOM 393 O ASP A 29 7.682 14.290 1.072 1.00 0.00 O ATOM 394 CB ASP A 29 8.068 16.978 0.480 1.00 0.00 C ATOM 395 CG ASP A 29 9.574 17.146 0.463 1.00 0.00 C ATOM 396 OD1 ASP A 29 10.265 16.244 -0.055 1.00 0.00 O ATOM 397 OD2 ASP A 29 10.062 18.179 0.968 1.00 0.00 O ATOM 0 H ASP A 29 5.748 17.011 -0.357 1.00 0.00 H new ATOM 0 HA ASP A 29 8.173 16.151 -1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.595 17.950 0.337 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.757 16.613 1.459 1.00 0.00 H new ATOM 402 N PHE A 30 7.954 13.663 -1.071 1.00 0.00 N ATOM 403 CA PHE A 30 8.128 12.250 -0.750 1.00 0.00 C ATOM 404 C PHE A 30 9.480 12.007 -0.084 1.00 0.00 C ATOM 405 O PHE A 30 9.601 11.171 0.811 1.00 0.00 O ATOM 406 CB PHE A 30 8.011 11.400 -2.016 1.00 0.00 C ATOM 407 CG PHE A 30 6.953 11.882 -2.966 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.664 12.129 -2.522 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.246 12.088 -4.305 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.688 12.572 -3.393 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.274 12.531 -5.183 1.00 0.00 C ATOM 412 CZ PHE A 30 4.994 12.774 -4.726 1.00 0.00 C ATOM 0 H PHE A 30 8.008 13.879 -2.066 1.00 0.00 H new ATOM 0 HA PHE A 30 7.341 11.961 -0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.973 11.393 -2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.792 10.370 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.419 11.973 -1.482 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.246 11.900 -4.667 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.687 12.760 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.516 12.687 -6.224 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.233 13.121 -5.409 1.00 0.00 H new ATOM 422 N ASN A 31 10.492 12.744 -0.527 1.00 0.00 N ATOM 423 CA ASN A 31 11.836 12.609 0.025 1.00 0.00 C ATOM 424 C ASN A 31 11.812 12.721 1.547 1.00 0.00 C ATOM 425 O ASN A 31 12.246 11.811 2.253 1.00 0.00 O ATOM 426 CB ASN A 31 12.761 13.676 -0.561 1.00 0.00 C ATOM 427 CG ASN A 31 13.018 13.468 -2.042 1.00 0.00 C ATOM 428 OD1 ASN A 31 13.475 12.404 -2.460 1.00 0.00 O ATOM 429 ND2 ASN A 31 12.725 14.487 -2.841 1.00 0.00 N ATOM 0 H ASN A 31 10.408 13.441 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 31 12.215 11.623 -0.244 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.320 14.661 -0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 31 13.710 13.664 -0.025 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.877 14.407 -3.846 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.348 15.350 -2.449 1.00 0.00 H new ATOM 436 N ASP A 32 11.303 13.842 2.044 1.00 0.00 N ATOM 437 CA ASP A 32 11.220 14.074 3.481 1.00 0.00 C ATOM 438 C ASP A 32 10.582 12.881 4.188 1.00 0.00 C ATOM 439 O ASP A 32 11.117 12.373 5.174 1.00 0.00 O ATOM 440 CB ASP A 32 10.419 15.343 3.771 1.00 0.00 C ATOM 441 CG ASP A 32 10.870 16.036 5.042 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.354 15.338 5.957 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.737 17.275 5.121 1.00 0.00 O ATOM 0 H ASP A 32 10.941 14.605 1.472 1.00 0.00 H new ATOM 0 HA ASP A 32 12.233 14.200 3.862 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.518 16.031 2.931 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.362 15.091 3.854 1.00 0.00 H new ATOM 448 N ILE A 33 9.437 12.443 3.678 1.00 0.00 N ATOM 449 CA ILE A 33 8.727 11.311 4.260 1.00 0.00 C ATOM 450 C ILE A 33 9.582 10.049 4.231 1.00 0.00 C ATOM 451 O ILE A 33 10.028 9.566 5.272 1.00 0.00 O ATOM 452 CB ILE A 33 7.402 11.037 3.521 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.490 12.263 3.593 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.709 9.818 4.112 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.571 12.402 2.399 1.00 0.00 C ATOM 0 H ILE A 33 8.981 12.854 2.864 1.00 0.00 H new ATOM 0 HA ILE A 33 8.510 11.575 5.295 1.00 0.00 H new ATOM 0 HB ILE A 33 7.622 10.833 2.473 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.888 12.206 4.500 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.105 13.159 3.675 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.775 9.637 3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.357 8.947 4.013 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.498 9.995 5.166 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.953 13.292 2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.166 12.491 1.490 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.931 11.523 2.328 1.00 0.00 H new ATOM 467 N ARG A 34 9.809 9.523 3.033 1.00 0.00 N ATOM 468 CA ARG A 34 10.613 8.318 2.866 1.00 0.00 C ATOM 469 C ARG A 34 11.885 8.393 3.706 1.00 0.00 C ATOM 470 O ARG A 34 12.484 7.370 4.035 1.00 0.00 O ATOM 471 CB ARG A 34 10.973 8.117 1.393 1.00 0.00 C ATOM 472 CG ARG A 34 11.960 6.986 1.156 1.00 0.00 C ATOM 473 CD ARG A 34 12.549 7.045 -0.245 1.00 0.00 C ATOM 474 NE ARG A 34 12.947 5.726 -0.727 1.00 0.00 N ATOM 475 CZ ARG A 34 13.862 5.533 -1.672 1.00 0.00 C ATOM 476 NH1 ARG A 34 14.469 6.570 -2.231 1.00 0.00 N ATOM 477 NH2 ARG A 34 14.169 4.301 -2.057 1.00 0.00 N ATOM 0 H ARG A 34 9.447 9.912 2.162 1.00 0.00 H new ATOM 0 HA ARG A 34 10.022 7.468 3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.062 7.917 0.829 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.394 9.043 1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 34 12.762 7.042 1.892 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.460 6.029 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.817 7.475 -0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.414 7.708 -0.247 1.00 0.00 H new ATOM 0 HE ARG A 34 12.498 4.907 -0.316 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.234 7.518 -1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 34 15.171 6.420 -2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 34 13.703 3.502 -1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 34 14.871 4.153 -2.782 1.00 0.00 H new ATOM 491 N GLN A 35 12.290 9.612 4.050 1.00 0.00 N ATOM 492 CA GLN A 35 13.492 9.821 4.849 1.00 0.00 C ATOM 493 C GLN A 35 13.289 9.322 6.276 1.00 0.00 C ATOM 494 O GLN A 35 13.954 8.387 6.718 1.00 0.00 O ATOM 495 CB GLN A 35 13.870 11.303 4.863 1.00 0.00 C ATOM 496 CG GLN A 35 15.306 11.560 5.288 1.00 0.00 C ATOM 497 CD GLN A 35 16.311 11.143 4.232 1.00 0.00 C ATOM 498 OE1 GLN A 35 17.189 10.318 4.484 1.00 0.00 O ATOM 499 NE2 GLN A 35 16.186 11.714 3.039 1.00 0.00 N ATOM 0 H GLN A 35 11.803 10.469 3.788 1.00 0.00 H new ATOM 0 HA GLN A 35 14.303 9.252 4.396 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.715 11.719 3.867 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.199 11.834 5.538 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.432 12.621 5.505 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.510 11.019 6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.443 12.393 2.874 1.00 0.00 H new ATOM 0 HE22 GLN A 35 16.833 11.473 2.288 1.00 0.00 H new ATOM 508 N ASP A 36 12.364 9.953 6.992 1.00 0.00 N ATOM 509 CA ASP A 36 12.073 9.574 8.370 1.00 0.00 C ATOM 510 C ASP A 36 10.798 8.740 8.445 1.00 0.00 C ATOM 511 O ASP A 36 10.819 7.592 8.890 1.00 0.00 O ATOM 512 CB ASP A 36 11.934 10.820 9.246 1.00 0.00 C ATOM 513 CG ASP A 36 13.268 11.301 9.782 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.059 10.456 10.254 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.523 12.523 9.729 1.00 0.00 O ATOM 0 H ASP A 36 11.803 10.729 6.641 1.00 0.00 H new ATOM 0 HA ASP A 36 12.903 8.971 8.739 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.469 11.618 8.667 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.268 10.602 10.080 1.00 0.00 H new ATOM 520 N PHE A 37 9.688 9.325 8.007 1.00 0.00 N ATOM 521 CA PHE A 37 8.402 8.636 8.028 1.00 0.00 C ATOM 522 C PHE A 37 8.576 7.151 7.721 1.00 0.00 C ATOM 523 O PHE A 37 8.337 6.297 8.576 1.00 0.00 O ATOM 524 CB PHE A 37 7.444 9.269 7.015 1.00 0.00 C ATOM 525 CG PHE A 37 6.682 10.441 7.563 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.337 11.613 7.903 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.309 10.369 7.739 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.638 12.694 8.407 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.605 11.447 8.243 1.00 0.00 C ATOM 530 CZ PHE A 37 5.270 12.610 8.579 1.00 0.00 C ATOM 0 H PHE A 37 9.653 10.274 7.634 1.00 0.00 H new ATOM 0 HA PHE A 37 7.980 8.736 9.028 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.012 9.591 6.142 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.737 8.513 6.674 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.407 11.683 7.773 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.784 9.462 7.480 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.161 13.603 8.666 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.535 11.380 8.374 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.722 13.452 8.975 1.00 0.00 H new ATOM 540 N LEU A 38 8.990 6.851 6.494 1.00 0.00 N ATOM 541 CA LEU A 38 9.195 5.470 6.073 1.00 0.00 C ATOM 542 C LEU A 38 10.540 5.309 5.373 1.00 0.00 C ATOM 543 O LEU A 38 10.667 5.508 4.165 1.00 0.00 O ATOM 544 CB LEU A 38 8.066 5.028 5.141 1.00 0.00 C ATOM 545 CG LEU A 38 6.647 5.160 5.697 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.646 5.338 4.566 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.289 3.946 6.541 1.00 0.00 C ATOM 0 H LEU A 38 9.190 7.546 5.774 1.00 0.00 H new ATOM 0 HA LEU A 38 9.191 4.840 6.962 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.131 5.611 4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.233 3.986 4.869 1.00 0.00 H new ATOM 0 HG LEU A 38 6.608 6.044 6.333 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.642 5.430 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.890 6.238 4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.687 4.473 3.904 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.276 4.058 6.928 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.346 3.047 5.928 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.988 3.862 7.373 1.00 0.00 H new ATOM 559 N PRO A 39 11.571 4.936 6.147 1.00 0.00 N ATOM 560 CA PRO A 39 12.924 4.737 5.622 1.00 0.00 C ATOM 561 C PRO A 39 13.024 3.505 4.729 1.00 0.00 C ATOM 562 O PRO A 39 13.835 3.461 3.804 1.00 0.00 O ATOM 563 CB PRO A 39 13.771 4.552 6.885 1.00 0.00 C ATOM 564 CG PRO A 39 12.817 4.042 7.909 1.00 0.00 C ATOM 565 CD PRO A 39 11.493 4.681 7.596 1.00 0.00 C ATOM 0 HA PRO A 39 13.244 5.569 4.995 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.585 3.847 6.716 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.224 5.492 7.199 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.745 2.955 7.868 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.148 4.302 8.914 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.660 4.023 7.844 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.349 5.603 8.159 1.00 0.00 H new ATOM 573 N TRP A 40 12.194 2.507 5.012 1.00 0.00 N ATOM 574 CA TRP A 40 12.189 1.274 4.232 1.00 0.00 C ATOM 575 C TRP A 40 11.465 1.471 2.905 1.00 0.00 C ATOM 576 O TRP A 40 11.941 1.041 1.854 1.00 0.00 O ATOM 577 CB TRP A 40 11.527 0.147 5.027 1.00 0.00 C ATOM 578 CG TRP A 40 10.182 0.517 5.573 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.982 0.426 4.927 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.900 1.037 6.876 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.971 0.859 5.751 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.507 1.239 6.952 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.687 1.351 7.988 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.890 1.740 8.095 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.072 1.849 9.120 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.685 2.040 9.167 1.00 0.00 C ATOM 0 H TRP A 40 11.517 2.527 5.774 1.00 0.00 H new ATOM 0 HA TRP A 40 13.223 1.002 4.022 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.423 -0.728 4.385 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.180 -0.139 5.852 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.847 0.067 3.917 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.981 0.892 5.507 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.757 1.207 7.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.821 1.887 8.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.671 2.096 9.984 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.235 2.432 10.067 1.00 0.00 H new ATOM 597 N LYS A 41 10.309 2.126 2.959 1.00 0.00 N ATOM 598 CA LYS A 41 9.518 2.382 1.761 1.00 0.00 C ATOM 599 C LYS A 41 10.351 3.095 0.701 1.00 0.00 C ATOM 600 O LYS A 41 11.292 3.820 1.022 1.00 0.00 O ATOM 601 CB LYS A 41 8.287 3.222 2.108 1.00 0.00 C ATOM 602 CG LYS A 41 7.122 2.404 2.640 1.00 0.00 C ATOM 603 CD LYS A 41 6.315 1.785 1.511 1.00 0.00 C ATOM 604 CE LYS A 41 5.426 0.659 2.015 1.00 0.00 C ATOM 605 NZ LYS A 41 6.147 -0.645 2.049 1.00 0.00 N ATOM 0 H LYS A 41 9.900 2.489 3.820 1.00 0.00 H new ATOM 0 HA LYS A 41 9.194 1.423 1.358 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.565 3.969 2.852 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.964 3.763 1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.497 1.617 3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.475 3.040 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.701 2.551 1.039 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.991 1.402 0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.066 0.901 3.015 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.550 0.573 1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.507 -1.387 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.469 -0.889 1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.969 -0.571 2.682 1.00 0.00 H new ATOM 619 N SER A 42 9.997 2.886 -0.563 1.00 0.00 N ATOM 620 CA SER A 42 10.715 3.506 -1.671 1.00 0.00 C ATOM 621 C SER A 42 10.198 4.919 -1.927 1.00 0.00 C ATOM 622 O SER A 42 9.226 5.359 -1.312 1.00 0.00 O ATOM 623 CB SER A 42 10.571 2.660 -2.937 1.00 0.00 C ATOM 624 OG SER A 42 11.353 1.481 -2.853 1.00 0.00 O ATOM 0 H SER A 42 9.217 2.292 -0.846 1.00 0.00 H new ATOM 0 HA SER A 42 11.770 3.566 -1.402 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.524 2.396 -3.085 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.878 3.243 -3.805 1.00 0.00 H new ATOM 0 HG SER A 42 11.243 0.956 -3.673 1.00 0.00 H new ATOM 630 N LEU A 43 10.855 5.625 -2.841 1.00 0.00 N ATOM 631 CA LEU A 43 10.464 6.989 -3.182 1.00 0.00 C ATOM 632 C LEU A 43 9.151 7.001 -3.958 1.00 0.00 C ATOM 633 O LEU A 43 8.164 7.593 -3.521 1.00 0.00 O ATOM 634 CB LEU A 43 11.562 7.665 -4.003 1.00 0.00 C ATOM 635 CG LEU A 43 11.458 9.184 -4.142 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.117 9.574 -4.747 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.651 9.858 -2.791 1.00 0.00 C ATOM 0 H LEU A 43 11.661 5.276 -3.359 1.00 0.00 H new ATOM 0 HA LEU A 43 10.321 7.543 -2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.525 7.427 -3.551 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.562 7.228 -5.002 1.00 0.00 H new ATOM 0 HG LEU A 43 12.249 9.523 -4.811 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.061 10.659 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.017 9.121 -5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.311 9.222 -4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.574 10.939 -2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.883 9.513 -2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.635 9.606 -2.396 1.00 0.00 H new ATOM 649 N THR A 44 9.146 6.341 -5.112 1.00 0.00 N ATOM 650 CA THR A 44 7.956 6.274 -5.949 1.00 0.00 C ATOM 651 C THR A 44 6.853 5.467 -5.274 1.00 0.00 C ATOM 652 O THR A 44 5.704 5.902 -5.207 1.00 0.00 O ATOM 653 CB THR A 44 8.268 5.649 -7.321 1.00 0.00 C ATOM 654 OG1 THR A 44 9.587 6.015 -7.739 1.00 0.00 O ATOM 655 CG2 THR A 44 7.257 6.100 -8.366 1.00 0.00 C ATOM 0 H THR A 44 9.954 5.845 -5.488 1.00 0.00 H new ATOM 0 HA THR A 44 7.615 7.299 -6.095 1.00 0.00 H new ATOM 0 HB THR A 44 8.206 4.565 -7.222 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.777 5.612 -8.612 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.499 5.645 -9.326 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.257 5.793 -8.061 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.291 7.185 -8.460 1.00 0.00 H new ATOM 663 N SER A 45 7.210 4.288 -4.775 1.00 0.00 N ATOM 664 CA SER A 45 6.250 3.417 -4.107 1.00 0.00 C ATOM 665 C SER A 45 5.266 4.232 -3.273 1.00 0.00 C ATOM 666 O SER A 45 4.051 4.102 -3.425 1.00 0.00 O ATOM 667 CB SER A 45 6.977 2.408 -3.218 1.00 0.00 C ATOM 668 OG SER A 45 7.595 3.051 -2.116 1.00 0.00 O ATOM 0 H SER A 45 8.158 3.914 -4.821 1.00 0.00 H new ATOM 0 HA SER A 45 5.691 2.878 -4.872 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.270 1.661 -2.857 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.729 1.879 -3.803 1.00 0.00 H new ATOM 0 HG SER A 45 7.228 2.693 -1.281 1.00 0.00 H new ATOM 674 N ILE A 46 5.801 5.071 -2.394 1.00 0.00 N ATOM 675 CA ILE A 46 4.971 5.909 -1.536 1.00 0.00 C ATOM 676 C ILE A 46 4.043 6.793 -2.362 1.00 0.00 C ATOM 677 O ILE A 46 2.894 7.025 -1.986 1.00 0.00 O ATOM 678 CB ILE A 46 5.829 6.800 -0.619 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.740 5.939 0.258 1.00 0.00 C ATOM 680 CG2 ILE A 46 4.940 7.686 0.242 1.00 0.00 C ATOM 681 CD1 ILE A 46 8.035 6.622 0.636 1.00 0.00 C ATOM 0 H ILE A 46 6.805 5.189 -2.256 1.00 0.00 H new ATOM 0 HA ILE A 46 4.374 5.236 -0.920 1.00 0.00 H new ATOM 0 HB ILE A 46 6.454 7.441 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.204 5.666 1.167 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.968 5.012 -0.268 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.561 8.310 0.885 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.329 8.321 -0.399 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.292 7.062 0.858 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.631 5.954 1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.592 6.871 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.817 7.535 1.190 1.00 0.00 H new ATOM 693 N ILE A 47 4.549 7.281 -3.490 1.00 0.00 N ATOM 694 CA ILE A 47 3.765 8.137 -4.371 1.00 0.00 C ATOM 695 C ILE A 47 2.537 7.404 -4.900 1.00 0.00 C ATOM 696 O ILE A 47 1.409 7.873 -4.747 1.00 0.00 O ATOM 697 CB ILE A 47 4.603 8.637 -5.563 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.838 9.391 -5.065 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.762 9.526 -6.466 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.881 9.618 -6.138 1.00 0.00 C ATOM 0 H ILE A 47 5.498 7.098 -3.815 1.00 0.00 H new ATOM 0 HA ILE A 47 3.446 8.993 -3.777 1.00 0.00 H new ATOM 0 HB ILE A 47 4.935 7.775 -6.142 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.527 10.355 -4.662 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.288 8.833 -4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.368 9.871 -7.303 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.911 8.960 -6.843 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.404 10.385 -5.899 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.728 10.158 -5.714 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.220 8.657 -6.525 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.447 10.203 -6.949 1.00 0.00 H new ATOM 712 N GLU A 48 2.765 6.251 -5.522 1.00 0.00 N ATOM 713 CA GLU A 48 1.675 5.453 -6.072 1.00 0.00 C ATOM 714 C GLU A 48 0.440 5.530 -5.180 1.00 0.00 C ATOM 715 O GLU A 48 -0.673 5.749 -5.660 1.00 0.00 O ATOM 716 CB GLU A 48 2.113 3.995 -6.232 1.00 0.00 C ATOM 717 CG GLU A 48 2.961 3.746 -7.467 1.00 0.00 C ATOM 718 CD GLU A 48 3.436 2.308 -7.568 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.435 1.967 -6.902 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.810 1.527 -8.313 1.00 0.00 O ATOM 0 H GLU A 48 3.693 5.849 -5.657 1.00 0.00 H new ATOM 0 HA GLU A 48 1.419 5.858 -7.051 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.676 3.695 -5.348 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.227 3.361 -6.276 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.383 3.997 -8.357 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.825 4.410 -7.450 1.00 0.00 H new ATOM 727 N TYR A 49 0.644 5.349 -3.880 1.00 0.00 N ATOM 728 CA TYR A 49 -0.454 5.394 -2.921 1.00 0.00 C ATOM 729 C TYR A 49 -1.295 6.652 -3.115 1.00 0.00 C ATOM 730 O TYR A 49 -2.525 6.596 -3.114 1.00 0.00 O ATOM 731 CB TYR A 49 0.089 5.345 -1.491 1.00 0.00 C ATOM 732 CG TYR A 49 -0.983 5.147 -0.444 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.912 6.145 -0.174 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.067 3.963 0.278 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.893 5.967 0.783 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.045 3.777 1.236 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.956 4.781 1.485 1.00 0.00 C ATOM 738 OH TYR A 49 -3.930 4.601 2.439 1.00 0.00 O ATOM 0 H TYR A 49 1.559 5.170 -3.466 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.089 4.525 -3.092 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.814 4.535 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.623 6.272 -1.282 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.866 7.075 -0.721 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.355 3.174 0.087 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.607 6.753 0.980 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.095 2.850 1.787 1.00 0.00 H new ATOM 0 HH TYR A 49 -3.991 3.650 2.669 1.00 0.00 H new ATOM 748 N TYR A 50 -0.623 7.785 -3.282 1.00 0.00 N ATOM 749 CA TYR A 50 -1.306 9.058 -3.476 1.00 0.00 C ATOM 750 C TYR A 50 -2.408 8.930 -4.522 1.00 0.00 C ATOM 751 O TYR A 50 -3.507 9.463 -4.353 1.00 0.00 O ATOM 752 CB TYR A 50 -0.309 10.138 -3.900 1.00 0.00 C ATOM 753 CG TYR A 50 -0.959 11.453 -4.265 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.240 12.406 -3.294 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.293 11.742 -5.582 1.00 0.00 C ATOM 756 CE1 TYR A 50 -1.834 13.609 -3.623 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.887 12.944 -5.922 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.155 13.873 -4.938 1.00 0.00 C ATOM 759 OH TYR A 50 -2.747 15.069 -5.272 1.00 0.00 O ATOM 0 H TYR A 50 0.395 7.848 -3.287 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.760 9.345 -2.528 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.399 10.305 -3.089 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.264 9.776 -4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -0.990 12.203 -2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.085 11.016 -6.354 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.046 14.338 -2.855 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -2.139 13.154 -6.951 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.906 15.096 -6.239 1.00 0.00 H new