USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 187 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 Set 1.1: A 415 CYS SG : rot -149:sc= -2.36 USER MOD Set 1.2: A 418 CYS SG : rot -97:sc= -0.103 USER MOD Set 1.3: A 420 LYS NZ :NH3+ 148:sc= -0.464 (180deg=-0.914) USER MOD Set 1.4: A 431 HIS : no HE2:sc= -0.58 K(o=-5.9,f=-8.9) USER MOD Set 1.5: A 436 HIS : no HE2:sc= -2.43! C(o=-5.9!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.879 K(o=0.88,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -1.78 K(o=-1.8,f=-2.9!) USER MOD Single : A 429 ASN : amide:sc= -4.44! C(o=-4.4!,f=-8.1!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.532 K(o=-0.53,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.922 0.979 -11.369 1.00 0.00 N ATOM 123 CA PRO A 412 7.507 2.062 -12.266 1.00 0.00 C ATOM 124 C PRO A 412 6.062 2.487 -12.030 1.00 0.00 C ATOM 125 O PRO A 412 5.764 3.678 -11.925 1.00 0.00 O ATOM 126 CB PRO A 412 7.664 1.448 -13.659 1.00 0.00 C ATOM 127 CG PRO A 412 7.531 -0.020 -13.443 1.00 0.00 C ATOM 128 CD PRO A 412 8.114 -0.293 -12.085 1.00 0.00 C ATOM 0 HA PRO A 412 8.097 2.966 -12.115 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.901 1.818 -14.343 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.631 1.698 -14.095 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.486 -0.328 -13.488 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.062 -0.578 -14.215 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.602 -1.116 -11.586 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.168 -0.564 -12.147 1.00 0.00 H new ATOM 136 N TYR A 413 5.168 1.509 -11.948 1.00 0.00 N ATOM 137 CA TYR A 413 3.753 1.782 -11.727 1.00 0.00 C ATOM 138 C TYR A 413 3.543 2.543 -10.421 1.00 0.00 C ATOM 139 O TYR A 413 3.432 1.942 -9.352 1.00 0.00 O ATOM 140 CB TYR A 413 2.957 0.476 -11.704 1.00 0.00 C ATOM 141 CG TYR A 413 2.948 -0.251 -13.029 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.701 0.209 -14.102 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.188 -1.401 -13.207 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.695 -0.452 -15.315 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.177 -2.069 -14.416 1.00 0.00 C ATOM 146 CZ TYR A 413 2.932 -1.591 -15.467 1.00 0.00 C ATOM 147 OH TYR A 413 2.925 -2.253 -16.673 1.00 0.00 O ATOM 0 H TYR A 413 5.398 0.519 -12.031 1.00 0.00 H new ATOM 0 HA TYR A 413 3.396 2.402 -12.549 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.375 -0.181 -10.941 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.930 0.692 -11.410 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.302 1.099 -13.986 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.596 -1.779 -12.386 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.284 -0.079 -16.140 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.580 -2.961 -14.538 1.00 0.00 H new ATOM 0 HH TYR A 413 2.338 -3.036 -16.613 1.00 0.00 H new ATOM 157 N ILE A 414 3.488 3.867 -10.517 1.00 0.00 N ATOM 158 CA ILE A 414 3.290 4.710 -9.345 1.00 0.00 C ATOM 159 C ILE A 414 1.841 5.172 -9.240 1.00 0.00 C ATOM 160 O ILE A 414 1.290 5.746 -10.180 1.00 0.00 O ATOM 161 CB ILE A 414 4.210 5.944 -9.377 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.678 5.515 -9.341 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.895 6.870 -8.212 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.955 4.393 -8.364 1.00 0.00 C ATOM 0 H ILE A 414 3.578 4.379 -11.395 1.00 0.00 H new ATOM 0 HA ILE A 414 3.540 4.104 -8.474 1.00 0.00 H new ATOM 0 HB ILE A 414 4.032 6.486 -10.306 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.981 5.200 -10.340 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.293 6.375 -9.078 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.554 7.738 -8.248 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.858 7.199 -8.279 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.047 6.338 -7.273 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.015 4.140 -8.391 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.684 4.712 -7.358 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.366 3.518 -8.639 1.00 0.00 H new ATOM 176 N CYS A 415 1.227 4.921 -8.088 1.00 0.00 N ATOM 177 CA CYS A 415 -0.158 5.312 -7.858 1.00 0.00 C ATOM 178 C CYS A 415 -0.363 6.794 -8.160 1.00 0.00 C ATOM 179 O CYS A 415 0.408 7.641 -7.710 1.00 0.00 O ATOM 180 CB CYS A 415 -0.560 5.016 -6.411 1.00 0.00 C ATOM 181 SG CYS A 415 -2.355 5.088 -6.109 1.00 0.00 S ATOM 0 H CYS A 415 1.668 4.448 -7.299 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.789 4.731 -8.531 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.196 4.025 -6.139 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.063 5.729 -5.754 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.574 5.482 -4.890 1.00 0.00 H new ATOM 186 N GLN A 416 -1.406 7.097 -8.926 1.00 0.00 N ATOM 187 CA GLN A 416 -1.711 8.476 -9.289 1.00 0.00 C ATOM 188 C GLN A 416 -2.663 9.107 -8.278 1.00 0.00 C ATOM 189 O GLN A 416 -3.330 10.098 -8.574 1.00 0.00 O ATOM 190 CB GLN A 416 -2.323 8.534 -10.689 1.00 0.00 C ATOM 191 CG GLN A 416 -1.456 7.891 -11.759 1.00 0.00 C ATOM 192 CD GLN A 416 -0.217 8.707 -12.074 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.300 9.773 -12.684 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.941 8.208 -11.658 1.00 0.00 N ATOM 0 H GLN A 416 -2.053 6.407 -9.307 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.779 9.041 -9.285 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.293 8.038 -10.673 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.502 9.576 -10.955 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.157 6.896 -11.430 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.043 7.763 -12.668 1.00 0.00 H new ATOM 0 HE21 GLN A 416 0.963 7.321 -11.156 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.809 8.712 -11.841 1.00 0.00 H new ATOM 203 N SER A 417 -2.721 8.526 -7.084 1.00 0.00 N ATOM 204 CA SER A 417 -3.595 9.029 -6.031 1.00 0.00 C ATOM 205 C SER A 417 -2.781 9.523 -4.839 1.00 0.00 C ATOM 206 O SER A 417 -3.001 10.625 -4.336 1.00 0.00 O ATOM 207 CB SER A 417 -4.568 7.937 -5.581 1.00 0.00 C ATOM 208 OG SER A 417 -5.762 7.972 -6.343 1.00 0.00 O ATOM 0 H SER A 417 -2.173 7.707 -6.822 1.00 0.00 H new ATOM 0 HA SER A 417 -4.163 9.868 -6.434 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.096 6.960 -5.684 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.803 8.068 -4.525 1.00 0.00 H new ATOM 0 HG SER A 417 -6.366 7.264 -6.037 1.00 0.00 H new ATOM 214 N CYS A 418 -1.839 8.699 -4.392 1.00 0.00 N ATOM 215 CA CYS A 418 -0.991 9.050 -3.259 1.00 0.00 C ATOM 216 C CYS A 418 0.467 9.181 -3.691 1.00 0.00 C ATOM 217 O CYS A 418 1.171 10.097 -3.269 1.00 0.00 O ATOM 218 CB CYS A 418 -1.114 7.996 -2.157 1.00 0.00 C ATOM 219 SG CYS A 418 -0.807 6.291 -2.721 1.00 0.00 S ATOM 0 H CYS A 418 -1.644 7.784 -4.797 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.325 10.012 -2.872 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.411 8.236 -1.360 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.114 8.051 -1.727 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.941 5.704 -2.966 1.00 0.00 H new ATOM 224 N GLY A 419 0.913 8.257 -4.537 1.00 0.00 N ATOM 225 CA GLY A 419 2.284 8.287 -5.013 1.00 0.00 C ATOM 226 C GLY A 419 2.993 6.961 -4.821 1.00 0.00 C ATOM 227 O GLY A 419 4.157 6.811 -5.196 1.00 0.00 O ATOM 0 H GLY A 419 0.350 7.489 -4.901 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.293 8.550 -6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.832 9.068 -4.486 1.00 0.00 H new ATOM 231 N LYS A 420 2.293 5.996 -4.235 1.00 0.00 N ATOM 232 CA LYS A 420 2.862 4.676 -3.993 1.00 0.00 C ATOM 233 C LYS A 420 3.483 4.110 -5.266 1.00 0.00 C ATOM 234 O LYS A 420 3.454 4.746 -6.318 1.00 0.00 O ATOM 235 CB LYS A 420 1.785 3.722 -3.471 1.00 0.00 C ATOM 236 CG LYS A 420 1.636 3.742 -1.960 1.00 0.00 C ATOM 237 CD LYS A 420 1.066 2.433 -1.438 1.00 0.00 C ATOM 238 CE LYS A 420 0.727 2.523 0.042 1.00 0.00 C ATOM 239 NZ LYS A 420 0.049 3.805 0.379 1.00 0.00 N ATOM 0 H LYS A 420 1.329 6.104 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 420 3.645 4.777 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.829 3.983 -3.925 1.00 0.00 H new ATOM 0 HB3 LYS A 420 2.024 2.708 -3.791 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.607 3.926 -1.500 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.984 4.566 -1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.170 2.174 -2.002 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.787 1.631 -1.599 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.083 1.688 0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 420 1.640 2.430 0.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 -0.618 3.650 1.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 0.759 4.509 0.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 -0.468 4.153 -0.453 1.00 0.00 H new ATOM 253 N GLY A 421 4.045 2.909 -5.162 1.00 0.00 N ATOM 254 CA GLY A 421 4.664 2.277 -6.312 1.00 0.00 C ATOM 255 C GLY A 421 4.534 0.767 -6.285 1.00 0.00 C ATOM 256 O GLY A 421 4.593 0.151 -5.220 1.00 0.00 O ATOM 0 H GLY A 421 4.082 2.363 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.207 2.661 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.719 2.547 -6.346 1.00 0.00 H new ATOM 260 N PHE A 422 4.355 0.169 -7.457 1.00 0.00 N ATOM 261 CA PHE A 422 4.213 -1.279 -7.563 1.00 0.00 C ATOM 262 C PHE A 422 4.968 -1.811 -8.778 1.00 0.00 C ATOM 263 O PHE A 422 5.437 -1.043 -9.617 1.00 0.00 O ATOM 264 CB PHE A 422 2.735 -1.662 -7.659 1.00 0.00 C ATOM 265 CG PHE A 422 1.933 -1.263 -6.453 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.681 0.072 -6.183 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.432 -2.223 -5.590 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.944 0.442 -5.074 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.694 -1.860 -4.479 1.00 0.00 C ATOM 270 CZ PHE A 422 0.449 -0.525 -4.221 1.00 0.00 C ATOM 0 H PHE A 422 4.305 0.664 -8.347 1.00 0.00 H new ATOM 0 HA PHE A 422 4.640 -1.728 -6.666 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.303 -1.194 -8.544 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.656 -2.740 -7.798 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.065 0.833 -6.847 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.620 -3.268 -5.787 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.755 1.486 -4.874 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.309 -2.619 -3.814 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.128 -0.238 -3.354 1.00 0.00 H new ATOM 280 N SER A 423 5.081 -3.133 -8.864 1.00 0.00 N ATOM 281 CA SER A 423 5.782 -3.770 -9.973 1.00 0.00 C ATOM 282 C SER A 423 4.795 -4.284 -11.016 1.00 0.00 C ATOM 283 O SER A 423 5.092 -4.306 -12.210 1.00 0.00 O ATOM 284 CB SER A 423 6.648 -4.923 -9.461 1.00 0.00 C ATOM 285 OG SER A 423 7.869 -4.444 -8.923 1.00 0.00 O ATOM 0 H SER A 423 4.696 -3.783 -8.179 1.00 0.00 H new ATOM 0 HA SER A 423 6.423 -3.024 -10.442 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.104 -5.479 -8.698 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.853 -5.617 -10.276 1.00 0.00 H new ATOM 0 HG SER A 423 8.403 -5.200 -8.601 1.00 0.00 H new ATOM 291 N ARG A 424 3.619 -4.698 -10.555 1.00 0.00 N ATOM 292 CA ARG A 424 2.588 -5.214 -11.447 1.00 0.00 C ATOM 293 C ARG A 424 1.407 -4.250 -11.528 1.00 0.00 C ATOM 294 O ARG A 424 1.161 -3.454 -10.622 1.00 0.00 O ATOM 295 CB ARG A 424 2.108 -6.585 -10.968 1.00 0.00 C ATOM 296 CG ARG A 424 3.134 -7.690 -11.159 1.00 0.00 C ATOM 297 CD ARG A 424 2.466 -9.038 -11.382 1.00 0.00 C ATOM 298 NE ARG A 424 2.053 -9.220 -12.771 1.00 0.00 N ATOM 299 CZ ARG A 424 1.081 -10.044 -13.146 1.00 0.00 C ATOM 300 NH1 ARG A 424 0.427 -10.758 -12.241 1.00 0.00 N ATOM 301 NH2 ARG A 424 0.762 -10.155 -14.430 1.00 0.00 N ATOM 0 H ARG A 424 3.357 -4.686 -9.569 1.00 0.00 H new ATOM 0 HA ARG A 424 3.022 -5.316 -12.442 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.848 -6.521 -9.911 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.197 -6.850 -11.505 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.771 -7.453 -12.011 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.780 -7.743 -10.283 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.155 -9.835 -11.101 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.596 -9.124 -10.731 1.00 0.00 H new ATOM 0 HE ARG A 424 2.537 -8.685 -13.492 1.00 0.00 H new ATOM 0 HH11 ARG A 424 0.670 -10.676 -11.254 1.00 0.00 H new ATOM 0 HH12 ARG A 424 -0.319 -11.390 -12.532 1.00 0.00 H new ATOM 0 HH21 ARG A 424 1.263 -9.607 -15.129 1.00 0.00 H new ATOM 0 HH22 ARG A 424 0.015 -10.788 -14.717 1.00 0.00 H new ATOM 315 N PRO A 425 0.659 -4.323 -12.639 1.00 0.00 N ATOM 316 CA PRO A 425 -0.508 -3.464 -12.865 1.00 0.00 C ATOM 317 C PRO A 425 -1.670 -3.811 -11.942 1.00 0.00 C ATOM 318 O PRO A 425 -2.297 -2.927 -11.358 1.00 0.00 O ATOM 319 CB PRO A 425 -0.879 -3.748 -14.323 1.00 0.00 C ATOM 320 CG PRO A 425 -0.353 -5.116 -14.588 1.00 0.00 C ATOM 321 CD PRO A 425 0.894 -5.248 -13.760 1.00 0.00 C ATOM 0 HA PRO A 425 -0.289 -2.416 -12.663 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.958 -3.703 -14.473 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.433 -3.015 -14.995 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.085 -5.875 -14.314 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.134 -5.251 -15.647 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.039 -6.271 -13.413 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.784 -4.974 -14.327 1.00 0.00 H new ATOM 329 N ASP A 426 -1.953 -5.103 -11.813 1.00 0.00 N ATOM 330 CA ASP A 426 -3.040 -5.567 -10.959 1.00 0.00 C ATOM 331 C ASP A 426 -2.748 -5.260 -9.494 1.00 0.00 C ATOM 332 O ASP A 426 -3.640 -4.868 -8.741 1.00 0.00 O ATOM 333 CB ASP A 426 -3.257 -7.070 -11.145 1.00 0.00 C ATOM 334 CG ASP A 426 -4.171 -7.382 -12.314 1.00 0.00 C ATOM 335 OD1 ASP A 426 -3.868 -6.934 -13.440 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.188 -8.075 -12.103 1.00 0.00 O ATOM 0 H ASP A 426 -1.444 -5.848 -12.289 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.948 -5.038 -11.248 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.294 -7.557 -11.300 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.682 -7.488 -10.233 1.00 0.00 H new ATOM 341 N HIS A 427 -1.493 -5.443 -9.094 1.00 0.00 N ATOM 342 CA HIS A 427 -1.084 -5.186 -7.718 1.00 0.00 C ATOM 343 C HIS A 427 -1.453 -3.767 -7.298 1.00 0.00 C ATOM 344 O HIS A 427 -2.113 -3.562 -6.278 1.00 0.00 O ATOM 345 CB HIS A 427 0.422 -5.401 -7.564 1.00 0.00 C ATOM 346 CG HIS A 427 0.824 -6.844 -7.553 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.124 -7.265 -7.736 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.087 -7.966 -7.379 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.170 -8.584 -7.677 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.947 -9.034 -7.460 1.00 0.00 N ATOM 0 H HIS A 427 -0.742 -5.768 -9.703 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.612 -5.886 -7.070 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.938 -4.895 -8.380 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.754 -4.933 -6.638 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.978 -8.013 -7.208 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.056 -9.191 -7.787 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.684 -10.015 -7.368 1.00 0.00 H new ATOM 358 N LEU A 428 -1.022 -2.790 -8.088 1.00 0.00 N ATOM 359 CA LEU A 428 -1.306 -1.389 -7.797 1.00 0.00 C ATOM 360 C LEU A 428 -2.809 -1.131 -7.778 1.00 0.00 C ATOM 361 O LEU A 428 -3.321 -0.449 -6.891 1.00 0.00 O ATOM 362 CB LEU A 428 -0.635 -0.486 -8.833 1.00 0.00 C ATOM 363 CG LEU A 428 -1.237 0.910 -8.997 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.121 1.697 -7.700 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.556 1.654 -10.136 1.00 0.00 C ATOM 0 H LEU A 428 -0.475 -2.942 -8.935 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.904 -1.160 -6.810 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.416 -0.377 -8.565 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.667 -0.989 -9.799 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.294 0.802 -9.240 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.555 2.688 -7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.655 1.173 -6.907 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.070 1.795 -7.427 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.997 2.645 -10.238 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.508 1.751 -9.922 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.691 1.100 -11.065 1.00 0.00 H new ATOM 377 N ASN A 429 -3.512 -1.683 -8.762 1.00 0.00 N ATOM 378 CA ASN A 429 -4.957 -1.515 -8.857 1.00 0.00 C ATOM 379 C ASN A 429 -5.631 -1.835 -7.527 1.00 0.00 C ATOM 380 O ASN A 429 -6.367 -1.016 -6.978 1.00 0.00 O ATOM 381 CB ASN A 429 -5.525 -2.412 -9.959 1.00 0.00 C ATOM 382 CG ASN A 429 -4.867 -2.164 -11.302 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.592 -3.100 -12.053 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.612 -0.898 -11.612 1.00 0.00 N ATOM 0 H ASN A 429 -3.104 -2.251 -9.505 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.161 -0.473 -9.105 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.390 -3.457 -9.679 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.598 -2.241 -10.046 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.171 -0.670 -12.503 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.857 -0.154 -10.959 1.00 0.00 H new ATOM 391 N GLY A 430 -5.373 -3.034 -7.012 1.00 0.00 N ATOM 392 CA GLY A 430 -5.962 -3.442 -5.750 1.00 0.00 C ATOM 393 C GLY A 430 -5.825 -2.380 -4.677 1.00 0.00 C ATOM 394 O GLY A 430 -6.755 -2.145 -3.904 1.00 0.00 O ATOM 0 H GLY A 430 -4.767 -3.730 -7.447 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.018 -3.668 -5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.485 -4.361 -5.410 1.00 0.00 H new ATOM 398 N HIS A 431 -4.662 -1.739 -4.626 1.00 0.00 N ATOM 399 CA HIS A 431 -4.407 -0.697 -3.637 1.00 0.00 C ATOM 400 C HIS A 431 -5.321 0.503 -3.864 1.00 0.00 C ATOM 401 O HIS A 431 -5.848 1.082 -2.913 1.00 0.00 O ATOM 402 CB HIS A 431 -2.944 -0.256 -3.697 1.00 0.00 C ATOM 403 CG HIS A 431 -2.724 1.152 -3.238 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.546 1.494 -1.914 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.651 2.310 -3.936 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.376 2.800 -1.817 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.434 3.319 -3.030 1.00 0.00 N ATOM 0 H HIS A 431 -3.882 -1.922 -5.257 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.615 -1.109 -2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.345 -0.928 -3.082 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.585 -0.356 -4.721 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.546 0.840 -1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.746 2.420 -5.006 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.217 3.350 -0.901 1.00 0.00 H new ATOM 415 N ILE A 432 -5.505 0.871 -5.127 1.00 0.00 N ATOM 416 CA ILE A 432 -6.356 2.001 -5.477 1.00 0.00 C ATOM 417 C ILE A 432 -7.831 1.653 -5.303 1.00 0.00 C ATOM 418 O ILE A 432 -8.683 2.538 -5.217 1.00 0.00 O ATOM 419 CB ILE A 432 -6.116 2.458 -6.928 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.616 2.545 -7.217 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.788 3.800 -7.179 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.297 3.028 -8.615 1.00 0.00 C ATOM 0 H ILE A 432 -5.076 0.403 -5.925 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.095 2.815 -4.800 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.555 1.722 -7.602 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.153 3.217 -6.495 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.168 1.562 -7.070 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.609 4.109 -8.209 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.861 3.707 -7.009 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.376 4.546 -6.499 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.216 3.065 -8.749 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.730 2.343 -9.344 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.715 4.024 -8.760 1.00 0.00 H new ATOM 434 N LYS A 433 -8.125 0.359 -5.250 1.00 0.00 N ATOM 435 CA LYS A 433 -9.497 -0.108 -5.082 1.00 0.00 C ATOM 436 C LYS A 433 -9.704 -0.699 -3.691 1.00 0.00 C ATOM 437 O LYS A 433 -10.792 -1.172 -3.365 1.00 0.00 O ATOM 438 CB LYS A 433 -9.836 -1.152 -6.148 1.00 0.00 C ATOM 439 CG LYS A 433 -11.129 -1.901 -5.876 1.00 0.00 C ATOM 440 CD LYS A 433 -11.575 -2.702 -7.088 1.00 0.00 C ATOM 441 CE LYS A 433 -13.045 -3.081 -6.995 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.531 -3.726 -8.246 1.00 0.00 N ATOM 0 H LYS A 433 -7.432 -0.386 -5.321 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.163 0.748 -5.196 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.909 -0.659 -7.117 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.018 -1.869 -6.216 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.991 -2.570 -5.027 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.910 -1.192 -5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.405 -2.119 -7.993 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.970 -3.605 -7.172 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.193 -3.760 -6.155 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.638 -2.189 -6.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.537 -3.969 -8.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -13.414 -3.069 -9.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.982 -4.591 -8.426 1.00 0.00 H new ATOM 456 N GLN A 434 -8.654 -0.668 -2.877 1.00 0.00 N ATOM 457 CA GLN A 434 -8.723 -1.201 -1.522 1.00 0.00 C ATOM 458 C GLN A 434 -8.419 -0.115 -0.494 1.00 0.00 C ATOM 459 O GLN A 434 -8.886 -0.175 0.643 1.00 0.00 O ATOM 460 CB GLN A 434 -7.742 -2.363 -1.358 1.00 0.00 C ATOM 461 CG GLN A 434 -7.747 -2.971 0.035 1.00 0.00 C ATOM 462 CD GLN A 434 -9.089 -3.570 0.406 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.080 -2.856 0.558 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.129 -4.889 0.554 1.00 0.00 N ATOM 0 H GLN A 434 -7.746 -0.280 -3.132 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.737 -1.564 -1.352 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -7.985 -3.138 -2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.736 -2.014 -1.589 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -6.980 -3.744 0.093 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.482 -2.204 0.763 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.284 -5.443 0.419 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.005 -5.348 0.803 1.00 0.00 H new ATOM 473 N VAL A 435 -7.634 0.877 -0.903 1.00 0.00 N ATOM 474 CA VAL A 435 -7.269 1.976 -0.018 1.00 0.00 C ATOM 475 C VAL A 435 -7.886 3.289 -0.488 1.00 0.00 C ATOM 476 O VAL A 435 -8.377 4.081 0.317 1.00 0.00 O ATOM 477 CB VAL A 435 -5.740 2.143 0.069 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.374 3.171 1.128 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.075 0.806 0.359 1.00 0.00 C ATOM 0 H VAL A 435 -7.239 0.942 -1.841 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.657 1.728 0.970 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.376 2.504 -0.893 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.290 3.275 1.175 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.820 4.132 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.749 2.844 2.098 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -3.995 0.942 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.443 0.415 1.307 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.310 0.102 -0.440 1.00 0.00 H new ATOM 489 N HIS A 436 -7.859 3.513 -1.798 1.00 0.00 N ATOM 490 CA HIS A 436 -8.418 4.730 -2.377 1.00 0.00 C ATOM 491 C HIS A 436 -9.893 4.542 -2.718 1.00 0.00 C ATOM 492 O HIS A 436 -10.647 5.511 -2.818 1.00 0.00 O ATOM 493 CB HIS A 436 -7.639 5.126 -3.632 1.00 0.00 C ATOM 494 CG HIS A 436 -6.257 5.626 -3.346 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.002 6.708 -2.530 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.050 5.185 -3.772 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.698 6.911 -2.468 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.098 6.000 -3.212 1.00 0.00 N ATOM 0 H HIS A 436 -7.456 2.868 -2.478 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.333 5.527 -1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.574 4.264 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.193 5.899 -4.165 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.709 7.264 -2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.870 4.348 -4.430 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.206 7.690 -1.904 1.00 0.00 H new