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 20:sc= -2.1 USER MOD Set 1.2: A 418 CYS SG : rot -141:sc= 0.0987 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.446 K(o=-8.6,f=-11) USER MOD Set 1.4: A 436 HIS : no HD1:sc= -6.19! C(o=-8.6!,f=-13!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0.138 X(o=0.14,f=-0.2) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0981) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -2.02 K(o=-2,f=-3!) USER MOD Single : A 429 ASN : amide:sc= -3.85! C(o=-3.8!,f=-7.3!) USER MOD Single : A 433 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0957) USER MOD Single : A 434 GLN : amide:sc= -0.212 K(o=-0.21,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.963 0.808 -11.102 1.00 0.00 N ATOM 123 CA PRO A 412 7.619 1.872 -12.050 1.00 0.00 C ATOM 124 C PRO A 412 6.178 2.347 -11.890 1.00 0.00 C ATOM 125 O PRO A 412 5.912 3.548 -11.849 1.00 0.00 O ATOM 126 CB PRO A 412 7.814 1.207 -13.415 1.00 0.00 C ATOM 127 CG PRO A 412 7.628 -0.248 -13.158 1.00 0.00 C ATOM 128 CD PRO A 412 8.146 -0.493 -11.768 1.00 0.00 C ATOM 0 HA PRO A 412 8.230 2.763 -11.903 1.00 0.00 H new ATOM 0 HB2 PRO A 412 7.091 1.576 -14.142 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.805 1.414 -13.818 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.577 -0.527 -13.238 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.173 -0.846 -13.888 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.589 -1.284 -11.265 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.193 -0.796 -11.777 1.00 0.00 H new ATOM 136 N TYR A 413 5.254 1.397 -11.800 1.00 0.00 N ATOM 137 CA TYR A 413 3.840 1.719 -11.646 1.00 0.00 C ATOM 138 C TYR A 413 3.598 2.515 -10.367 1.00 0.00 C ATOM 139 O TYR A 413 3.426 1.943 -9.291 1.00 0.00 O ATOM 140 CB TYR A 413 3.003 0.439 -11.629 1.00 0.00 C ATOM 141 CG TYR A 413 3.046 -0.330 -12.931 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.850 0.090 -13.983 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.283 -1.477 -13.108 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.892 -0.608 -15.174 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.319 -2.183 -14.295 1.00 0.00 C ATOM 146 CZ TYR A 413 3.125 -1.745 -15.325 1.00 0.00 C ATOM 147 OH TYR A 413 3.164 -2.444 -16.509 1.00 0.00 O ATOM 0 H TYR A 413 5.458 0.398 -11.831 1.00 0.00 H new ATOM 0 HA TYR A 413 3.539 2.331 -12.496 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.356 -0.206 -10.824 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.968 0.695 -11.402 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.453 0.978 -13.868 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.651 -1.823 -12.304 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.521 -0.266 -15.982 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.719 -3.073 -14.416 1.00 0.00 H new ATOM 0 HH TYR A 413 2.567 -3.219 -16.451 1.00 0.00 H new ATOM 157 N ILE A 414 3.587 3.837 -10.495 1.00 0.00 N ATOM 158 CA ILE A 414 3.365 4.712 -9.350 1.00 0.00 C ATOM 159 C ILE A 414 1.911 5.168 -9.281 1.00 0.00 C ATOM 160 O ILE A 414 1.360 5.675 -10.258 1.00 0.00 O ATOM 161 CB ILE A 414 4.277 5.952 -9.404 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.748 5.533 -9.345 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.946 6.903 -8.264 1.00 0.00 C ATOM 164 CD1 ILE A 414 6.036 4.487 -8.291 1.00 0.00 C ATOM 0 H ILE A 414 3.729 4.326 -11.379 1.00 0.00 H new ATOM 0 HA ILE A 414 3.605 4.132 -8.459 1.00 0.00 H new ATOM 0 HB ILE A 414 4.104 6.471 -10.347 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.047 5.147 -10.320 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.361 6.413 -9.149 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.599 7.774 -8.316 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.907 7.223 -8.347 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.094 6.395 -7.311 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.097 4.238 -8.306 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.769 4.877 -7.309 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.450 3.591 -8.498 1.00 0.00 H new ATOM 176 N CYS A 415 1.295 4.985 -8.118 1.00 0.00 N ATOM 177 CA CYS A 415 -0.095 5.378 -7.918 1.00 0.00 C ATOM 178 C CYS A 415 -0.278 6.873 -8.163 1.00 0.00 C ATOM 179 O CYS A 415 0.495 7.692 -7.668 1.00 0.00 O ATOM 180 CB CYS A 415 -0.548 5.023 -6.501 1.00 0.00 C ATOM 181 SG CYS A 415 -2.354 5.067 -6.265 1.00 0.00 S ATOM 0 H CYS A 415 1.737 4.567 -7.299 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.708 4.832 -8.636 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.184 4.026 -6.254 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.083 5.715 -5.798 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.945 4.980 -7.420 1.00 0.00 H new ATOM 186 N GLN A 416 -1.307 7.219 -8.931 1.00 0.00 N ATOM 187 CA GLN A 416 -1.591 8.615 -9.242 1.00 0.00 C ATOM 188 C GLN A 416 -2.565 9.210 -8.231 1.00 0.00 C ATOM 189 O GLN A 416 -2.963 10.370 -8.346 1.00 0.00 O ATOM 190 CB GLN A 416 -2.164 8.738 -10.655 1.00 0.00 C ATOM 191 CG GLN A 416 -1.336 8.026 -11.712 1.00 0.00 C ATOM 192 CD GLN A 416 -0.114 8.820 -12.129 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.214 9.999 -12.472 1.00 0.00 O ATOM 194 NE2 GLN A 416 1.047 8.178 -12.103 1.00 0.00 N ATOM 0 H GLN A 416 -1.957 6.553 -9.349 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.655 9.171 -9.188 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.176 8.333 -10.664 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.241 9.793 -10.916 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.021 7.056 -11.328 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.957 7.836 -12.587 1.00 0.00 H new ATOM 0 HE21 GLN A 416 1.083 7.201 -11.812 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.903 8.661 -12.374 1.00 0.00 H new ATOM 203 N SER A 417 -2.947 8.409 -7.241 1.00 0.00 N ATOM 204 CA SER A 417 -3.878 8.856 -6.212 1.00 0.00 C ATOM 205 C SER A 417 -3.129 9.396 -4.998 1.00 0.00 C ATOM 206 O SER A 417 -3.501 10.424 -4.431 1.00 0.00 O ATOM 207 CB SER A 417 -4.795 7.706 -5.790 1.00 0.00 C ATOM 208 OG SER A 417 -5.837 7.513 -6.730 1.00 0.00 O ATOM 0 H SER A 417 -2.626 7.447 -7.130 1.00 0.00 H new ATOM 0 HA SER A 417 -4.484 9.660 -6.630 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.213 6.789 -5.694 1.00 0.00 H new ATOM 0 HB3 SER A 417 -5.221 7.917 -4.809 1.00 0.00 H new ATOM 0 HG SER A 417 -6.408 6.772 -6.438 1.00 0.00 H new ATOM 214 N CYS A 418 -2.070 8.695 -4.605 1.00 0.00 N ATOM 215 CA CYS A 418 -1.267 9.102 -3.458 1.00 0.00 C ATOM 216 C CYS A 418 0.197 9.274 -3.853 1.00 0.00 C ATOM 217 O CYS A 418 0.833 10.266 -3.501 1.00 0.00 O ATOM 218 CB CYS A 418 -1.386 8.070 -2.334 1.00 0.00 C ATOM 219 SG CYS A 418 -0.962 6.371 -2.837 1.00 0.00 S ATOM 0 H CYS A 418 -1.748 7.843 -5.064 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.644 10.061 -3.103 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.735 8.367 -1.512 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.407 8.080 -1.952 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.781 5.534 -2.272 1.00 0.00 H new ATOM 224 N GLY A 419 0.724 8.299 -4.588 1.00 0.00 N ATOM 225 CA GLY A 419 2.109 8.362 -5.019 1.00 0.00 C ATOM 226 C GLY A 419 2.850 7.062 -4.778 1.00 0.00 C ATOM 227 O GLY A 419 4.056 6.974 -5.010 1.00 0.00 O ATOM 0 H GLY A 419 0.217 7.468 -4.892 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.145 8.606 -6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.615 9.169 -4.489 1.00 0.00 H new ATOM 231 N LYS A 420 2.129 6.049 -4.309 1.00 0.00 N ATOM 232 CA LYS A 420 2.725 4.747 -4.036 1.00 0.00 C ATOM 233 C LYS A 420 3.369 4.169 -5.291 1.00 0.00 C ATOM 234 O LYS A 420 3.313 4.771 -6.363 1.00 0.00 O ATOM 235 CB LYS A 420 1.665 3.780 -3.503 1.00 0.00 C ATOM 236 CG LYS A 420 1.523 3.807 -1.991 1.00 0.00 C ATOM 237 CD LYS A 420 0.964 2.497 -1.460 1.00 0.00 C ATOM 238 CE LYS A 420 0.699 2.570 0.036 1.00 0.00 C ATOM 239 NZ LYS A 420 1.949 2.808 0.810 1.00 0.00 N ATOM 0 H LYS A 420 1.130 6.105 -4.110 1.00 0.00 H new ATOM 0 HA LYS A 420 3.499 4.881 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.703 4.024 -3.954 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.918 2.768 -3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.495 4.000 -1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.867 4.628 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.039 2.256 -1.983 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.667 1.690 -1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 420 -0.012 3.370 0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.237 1.640 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.750 2.717 1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.667 2.109 0.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.303 3.765 0.611 1.00 0.00 H new ATOM 253 N GLY A 421 3.981 2.997 -5.151 1.00 0.00 N ATOM 254 CA GLY A 421 4.626 2.357 -6.283 1.00 0.00 C ATOM 255 C GLY A 421 4.509 0.846 -6.240 1.00 0.00 C ATOM 256 O GLY A 421 4.567 0.242 -5.168 1.00 0.00 O ATOM 0 H GLY A 421 4.042 2.479 -4.274 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.181 2.726 -7.207 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.679 2.636 -6.302 1.00 0.00 H new ATOM 260 N PHE A 422 4.340 0.234 -7.407 1.00 0.00 N ATOM 261 CA PHE A 422 4.210 -1.216 -7.498 1.00 0.00 C ATOM 262 C PHE A 422 5.000 -1.759 -8.685 1.00 0.00 C ATOM 263 O PHE A 422 5.478 -0.998 -9.527 1.00 0.00 O ATOM 264 CB PHE A 422 2.738 -1.611 -7.627 1.00 0.00 C ATOM 265 CG PHE A 422 1.905 -1.217 -6.440 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.651 0.118 -6.168 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.377 -2.181 -5.597 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.887 0.483 -5.076 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.611 -1.822 -4.504 1.00 0.00 C ATOM 270 CZ PHE A 422 0.364 -0.488 -4.244 1.00 0.00 C ATOM 0 H PHE A 422 4.290 0.719 -8.303 1.00 0.00 H new ATOM 0 HA PHE A 422 4.616 -1.650 -6.584 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.323 -1.148 -8.522 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.670 -2.690 -7.766 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.055 0.881 -6.817 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.566 -3.225 -5.796 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.699 1.527 -4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.206 -2.584 -3.854 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.237 -0.205 -3.392 1.00 0.00 H new ATOM 280 N SER A 423 5.133 -3.080 -8.745 1.00 0.00 N ATOM 281 CA SER A 423 5.868 -3.726 -9.826 1.00 0.00 C ATOM 282 C SER A 423 4.911 -4.305 -10.864 1.00 0.00 C ATOM 283 O SER A 423 5.249 -4.417 -12.042 1.00 0.00 O ATOM 284 CB SER A 423 6.766 -4.833 -9.270 1.00 0.00 C ATOM 285 OG SER A 423 7.520 -4.370 -8.164 1.00 0.00 O ATOM 0 H SER A 423 4.741 -3.724 -8.058 1.00 0.00 H new ATOM 0 HA SER A 423 6.489 -2.973 -10.311 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.155 -5.683 -8.967 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.439 -5.186 -10.051 1.00 0.00 H new ATOM 0 HG SER A 423 8.084 -5.096 -7.826 1.00 0.00 H new ATOM 291 N ARG A 424 3.715 -4.673 -10.416 1.00 0.00 N ATOM 292 CA ARG A 424 2.708 -5.241 -11.304 1.00 0.00 C ATOM 293 C ARG A 424 1.510 -4.306 -11.438 1.00 0.00 C ATOM 294 O ARG A 424 1.222 -3.496 -10.557 1.00 0.00 O ATOM 295 CB ARG A 424 2.249 -6.604 -10.783 1.00 0.00 C ATOM 296 CG ARG A 424 3.334 -7.668 -10.819 1.00 0.00 C ATOM 297 CD ARG A 424 2.747 -9.056 -11.016 1.00 0.00 C ATOM 298 NE ARG A 424 2.469 -9.339 -12.422 1.00 0.00 N ATOM 299 CZ ARG A 424 2.350 -10.567 -12.915 1.00 0.00 C ATOM 300 NH1 ARG A 424 2.485 -11.620 -12.121 1.00 0.00 N ATOM 301 NH2 ARG A 424 2.097 -10.743 -14.205 1.00 0.00 N ATOM 0 H ARG A 424 3.420 -4.588 -9.443 1.00 0.00 H new ATOM 0 HA ARG A 424 3.159 -5.368 -12.288 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.897 -6.491 -9.758 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.400 -6.943 -11.377 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.033 -7.449 -11.627 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.903 -7.641 -9.889 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.440 -9.801 -10.627 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.826 -9.145 -10.439 1.00 0.00 H new ATOM 0 HE ARG A 424 2.360 -8.551 -13.060 1.00 0.00 H new ATOM 0 HH11 ARG A 424 2.681 -11.489 -11.129 1.00 0.00 H new ATOM 0 HH12 ARG A 424 2.393 -12.561 -12.502 1.00 0.00 H new ATOM 0 HH21 ARG A 424 1.994 -9.935 -14.819 1.00 0.00 H new ATOM 0 HH22 ARG A 424 2.006 -11.686 -14.583 1.00 0.00 H new ATOM 315 N PRO A 425 0.795 -4.418 -12.567 1.00 0.00 N ATOM 316 CA PRO A 425 -0.383 -3.591 -12.844 1.00 0.00 C ATOM 317 C PRO A 425 -1.563 -3.944 -11.945 1.00 0.00 C ATOM 318 O PRO A 425 -2.201 -3.063 -11.367 1.00 0.00 O ATOM 319 CB PRO A 425 -0.709 -3.913 -14.304 1.00 0.00 C ATOM 320 CG PRO A 425 -0.146 -5.275 -14.526 1.00 0.00 C ATOM 321 CD PRO A 425 1.080 -5.363 -13.661 1.00 0.00 C ATOM 0 HA PRO A 425 -0.191 -2.534 -12.660 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.784 -3.895 -14.483 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.261 -3.184 -14.980 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.869 -6.045 -14.257 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.105 -5.427 -15.576 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.236 -6.375 -13.287 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.980 -5.083 -14.209 1.00 0.00 H new ATOM 329 N ASP A 426 -1.848 -5.236 -11.831 1.00 0.00 N ATOM 330 CA ASP A 426 -2.951 -5.706 -11.000 1.00 0.00 C ATOM 331 C ASP A 426 -2.705 -5.375 -9.532 1.00 0.00 C ATOM 332 O ASP A 426 -3.632 -5.033 -8.797 1.00 0.00 O ATOM 333 CB ASP A 426 -3.141 -7.213 -11.172 1.00 0.00 C ATOM 334 CG ASP A 426 -2.932 -7.664 -12.604 1.00 0.00 C ATOM 335 OD1 ASP A 426 -3.372 -6.942 -13.523 1.00 0.00 O ATOM 336 OD2 ASP A 426 -2.330 -8.740 -12.806 1.00 0.00 O ATOM 0 H ASP A 426 -1.331 -5.977 -12.304 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.859 -5.195 -11.321 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.442 -7.741 -10.523 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -4.145 -7.488 -10.850 1.00 0.00 H new ATOM 341 N HIS A 427 -1.449 -5.480 -9.109 1.00 0.00 N ATOM 342 CA HIS A 427 -1.080 -5.193 -7.728 1.00 0.00 C ATOM 343 C HIS A 427 -1.462 -3.765 -7.349 1.00 0.00 C ATOM 344 O HIS A 427 -2.162 -3.540 -6.361 1.00 0.00 O ATOM 345 CB HIS A 427 0.421 -5.403 -7.524 1.00 0.00 C ATOM 346 CG HIS A 427 0.821 -6.846 -7.466 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.128 -7.269 -7.587 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.078 -7.964 -7.298 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.171 -8.586 -7.497 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.941 -9.033 -7.321 1.00 0.00 N ATOM 0 H HIS A 427 -0.670 -5.762 -9.704 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.626 -5.880 -7.082 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.961 -4.917 -8.336 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.726 -4.912 -6.600 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.993 -8.008 -7.170 1.00 0.00 H new ATOM 0 HE1 HIS A 427 3.061 -9.194 -7.557 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.675 -10.012 -7.219 1.00 0.00 H new ATOM 358 N LEU A 428 -0.996 -2.804 -8.140 1.00 0.00 N ATOM 359 CA LEU A 428 -1.288 -1.398 -7.887 1.00 0.00 C ATOM 360 C LEU A 428 -2.792 -1.141 -7.910 1.00 0.00 C ATOM 361 O LEU A 428 -3.324 -0.439 -7.051 1.00 0.00 O ATOM 362 CB LEU A 428 -0.594 -0.518 -8.928 1.00 0.00 C ATOM 363 CG LEU A 428 -1.187 0.877 -9.132 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.141 1.671 -7.836 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.449 1.614 -10.239 1.00 0.00 C ATOM 0 H LEU A 428 -0.415 -2.973 -8.961 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.910 -1.147 -6.896 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.452 -0.408 -8.642 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.609 -1.041 -9.884 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.230 0.768 -9.430 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.567 2.661 -8.000 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.716 1.151 -7.070 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.107 1.771 -7.507 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.885 2.605 -10.370 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.603 1.713 -9.972 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.536 1.054 -11.170 1.00 0.00 H new ATOM 377 N ASN A 429 -3.470 -1.716 -8.897 1.00 0.00 N ATOM 378 CA ASN A 429 -4.913 -1.551 -9.030 1.00 0.00 C ATOM 379 C ASN A 429 -5.620 -1.855 -7.713 1.00 0.00 C ATOM 380 O ASN A 429 -6.381 -1.036 -7.201 1.00 0.00 O ATOM 381 CB ASN A 429 -5.452 -2.463 -10.134 1.00 0.00 C ATOM 382 CG ASN A 429 -4.761 -2.233 -11.464 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.468 -3.179 -12.195 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.497 -0.971 -11.783 1.00 0.00 N ATOM 0 H ASN A 429 -3.044 -2.300 -9.616 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.111 -0.513 -9.296 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.324 -3.504 -9.836 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.523 -2.294 -10.250 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.033 -0.754 -12.665 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.758 -0.219 -11.146 1.00 0.00 H new ATOM 391 N GLY A 430 -5.360 -3.040 -7.168 1.00 0.00 N ATOM 392 CA GLY A 430 -5.978 -3.432 -5.915 1.00 0.00 C ATOM 393 C GLY A 430 -5.875 -2.353 -4.856 1.00 0.00 C ATOM 394 O GLY A 430 -6.824 -2.115 -4.107 1.00 0.00 O ATOM 0 H GLY A 430 -4.732 -3.735 -7.572 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.028 -3.667 -6.089 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.504 -4.343 -5.549 1.00 0.00 H new ATOM 398 N HIS A 431 -4.721 -1.697 -4.790 1.00 0.00 N ATOM 399 CA HIS A 431 -4.498 -0.637 -3.813 1.00 0.00 C ATOM 400 C HIS A 431 -5.410 0.554 -4.086 1.00 0.00 C ATOM 401 O HIS A 431 -5.956 1.155 -3.160 1.00 0.00 O ATOM 402 CB HIS A 431 -3.035 -0.191 -3.838 1.00 0.00 C ATOM 403 CG HIS A 431 -2.834 1.226 -3.398 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.713 1.593 -2.074 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.731 2.370 -4.115 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.546 2.901 -1.995 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.553 3.396 -3.220 1.00 0.00 N ATOM 0 H HIS A 431 -3.926 -1.881 -5.402 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.733 -1.032 -2.825 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.452 -0.849 -3.194 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.645 -0.308 -4.849 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.747 0.954 -1.280 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.780 2.459 -5.190 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.424 3.469 -1.084 1.00 0.00 H new ATOM 415 N ILE A 432 -5.571 0.890 -5.362 1.00 0.00 N ATOM 416 CA ILE A 432 -6.418 2.009 -5.756 1.00 0.00 C ATOM 417 C ILE A 432 -7.895 1.655 -5.620 1.00 0.00 C ATOM 418 O ILE A 432 -8.753 2.536 -5.562 1.00 0.00 O ATOM 419 CB ILE A 432 -6.137 2.445 -7.206 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.630 2.553 -7.446 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.823 3.770 -7.504 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.273 3.092 -8.814 1.00 0.00 C ATOM 0 H ILE A 432 -5.126 0.403 -6.140 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.182 2.835 -5.085 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.540 1.690 -7.881 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.194 3.200 -6.685 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.179 1.568 -7.323 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.615 4.064 -8.533 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.899 3.661 -7.369 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.447 4.535 -6.825 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.189 3.141 -8.914 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.679 2.433 -9.582 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.694 4.090 -8.933 1.00 0.00 H new ATOM 434 N LYS A 433 -8.185 0.360 -5.568 1.00 0.00 N ATOM 435 CA LYS A 433 -9.558 -0.113 -5.436 1.00 0.00 C ATOM 436 C LYS A 433 -9.830 -0.605 -4.018 1.00 0.00 C ATOM 437 O LYS A 433 -10.956 -0.972 -3.685 1.00 0.00 O ATOM 438 CB LYS A 433 -9.831 -1.236 -6.439 1.00 0.00 C ATOM 439 CG LYS A 433 -11.150 -1.952 -6.205 1.00 0.00 C ATOM 440 CD LYS A 433 -11.501 -2.867 -7.366 1.00 0.00 C ATOM 441 CE LYS A 433 -12.954 -3.314 -7.304 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.290 -3.927 -5.990 1.00 0.00 N ATOM 0 H LYS A 433 -7.487 -0.382 -5.615 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.226 0.723 -5.646 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.826 -0.821 -7.447 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.019 -1.962 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.091 -2.535 -5.286 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.944 -1.218 -6.066 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.319 -2.349 -8.307 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.849 -3.741 -7.352 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.605 -2.458 -7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.147 -4.033 -8.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.207 -4.413 -6.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -12.553 -4.613 -5.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.345 -3.184 -5.264 1.00 0.00 H new ATOM 456 N GLN A 434 -8.791 -0.609 -3.189 1.00 0.00 N ATOM 457 CA GLN A 434 -8.920 -1.056 -1.807 1.00 0.00 C ATOM 458 C GLN A 434 -8.648 0.089 -0.837 1.00 0.00 C ATOM 459 O GLN A 434 -9.144 0.093 0.290 1.00 0.00 O ATOM 460 CB GLN A 434 -7.958 -2.213 -1.531 1.00 0.00 C ATOM 461 CG GLN A 434 -7.960 -2.674 -0.082 1.00 0.00 C ATOM 462 CD GLN A 434 -9.343 -3.059 0.405 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.209 -3.438 -0.384 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.558 -2.964 1.712 1.00 0.00 N ATOM 0 H GLN A 434 -7.852 -0.308 -3.450 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.943 -1.400 -1.657 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.222 -3.055 -2.172 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.948 -1.908 -1.805 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.291 -3.527 0.025 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.565 -1.878 0.549 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.812 -2.645 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.470 -3.210 2.098 1.00 0.00 H new ATOM 473 N VAL A 435 -7.857 1.060 -1.282 1.00 0.00 N ATOM 474 CA VAL A 435 -7.520 2.212 -0.454 1.00 0.00 C ATOM 475 C VAL A 435 -8.091 3.497 -1.041 1.00 0.00 C ATOM 476 O VAL A 435 -8.478 4.409 -0.309 1.00 0.00 O ATOM 477 CB VAL A 435 -5.995 2.365 -0.299 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.667 3.445 0.720 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.365 1.038 0.097 1.00 0.00 C ATOM 0 H VAL A 435 -7.437 1.072 -2.212 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.962 2.036 0.527 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.578 2.668 -1.260 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.585 3.538 0.816 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -6.086 4.396 0.390 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -6.095 3.176 1.686 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.287 1.164 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.786 0.704 1.045 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.570 0.294 -0.673 1.00 0.00 H new ATOM 489 N HIS A 436 -8.142 3.564 -2.368 1.00 0.00 N ATOM 490 CA HIS A 436 -8.668 4.739 -3.054 1.00 0.00 C ATOM 491 C HIS A 436 -10.082 4.481 -3.566 1.00 0.00 C ATOM 492 O HIS A 436 -10.592 5.218 -4.411 1.00 0.00 O ATOM 493 CB HIS A 436 -7.755 5.127 -4.218 1.00 0.00 C ATOM 494 CG HIS A 436 -6.417 5.641 -3.784 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.264 6.700 -2.913 1.00 0.00 N ATOM 496 CD2 HIS A 436 -5.166 5.235 -4.104 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.977 6.924 -2.718 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.289 6.048 -3.429 1.00 0.00 N ATOM 0 H HIS A 436 -7.826 2.819 -2.989 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.703 5.561 -2.339 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.610 4.259 -4.861 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.250 5.889 -4.819 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.906 4.423 -4.767 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.558 7.692 -2.085 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.272 5.986 -3.470 1.00 0.00 H new