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 -144:sc= -2.59 USER MOD Set 1.2: A 418 CYS SG : rot -102:sc= 0.356 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.486 K(o=-6.3,f=-7.6) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -3.61! C(o=-6.3!,f=-12!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -4.91! C(o=-4.9!,f=-5.7!) USER MOD Single : A 429 ASN : amide:sc= -4.11! C(o=-4.1!,f=-7!) USER MOD Single : A 433 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.00801) USER MOD Single : A 434 GLN : amide:sc= -0.285 K(o=-0.29,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.020 1.232 -11.399 1.00 0.00 N ATOM 123 CA PRO A 412 7.534 2.267 -12.316 1.00 0.00 C ATOM 124 C PRO A 412 6.073 2.624 -12.066 1.00 0.00 C ATOM 125 O PRO A 412 5.717 3.799 -11.978 1.00 0.00 O ATOM 126 CB PRO A 412 7.699 1.625 -13.696 1.00 0.00 C ATOM 127 CG PRO A 412 7.647 0.159 -13.440 1.00 0.00 C ATOM 128 CD PRO A 412 8.266 -0.048 -12.085 1.00 0.00 C ATOM 0 HA PRO A 412 8.079 3.204 -12.199 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.905 1.937 -14.375 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.644 1.913 -14.156 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.619 -0.204 -13.459 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.193 -0.390 -14.207 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.806 -0.882 -11.556 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.331 -0.266 -12.159 1.00 0.00 H new ATOM 136 N TYR A 413 5.231 1.603 -11.951 1.00 0.00 N ATOM 137 CA TYR A 413 3.807 1.809 -11.713 1.00 0.00 C ATOM 138 C TYR A 413 3.576 2.544 -10.396 1.00 0.00 C ATOM 139 O TYR A 413 3.499 1.928 -9.334 1.00 0.00 O ATOM 140 CB TYR A 413 3.072 0.468 -11.697 1.00 0.00 C ATOM 141 CG TYR A 413 3.064 -0.234 -13.036 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.803 0.256 -14.105 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.317 -1.390 -13.231 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.798 -0.382 -15.330 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.307 -2.036 -14.453 1.00 0.00 C ATOM 146 CZ TYR A 413 3.048 -1.527 -15.499 1.00 0.00 C ATOM 147 OH TYR A 413 3.042 -2.167 -16.717 1.00 0.00 O ATOM 0 H TYR A 413 5.510 0.624 -12.019 1.00 0.00 H new ATOM 0 HA TYR A 413 3.414 2.422 -12.524 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.538 -0.183 -10.958 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.043 0.631 -11.375 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.392 1.152 -13.976 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.735 -1.790 -12.414 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.378 0.013 -16.151 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.722 -2.934 -14.588 1.00 0.00 H new ATOM 0 HH TYR A 413 2.465 -2.958 -16.668 1.00 0.00 H new ATOM 157 N ILE A 414 3.467 3.866 -10.476 1.00 0.00 N ATOM 158 CA ILE A 414 3.243 4.686 -9.292 1.00 0.00 C ATOM 159 C ILE A 414 1.777 5.090 -9.172 1.00 0.00 C ATOM 160 O ILE A 414 1.171 5.561 -10.135 1.00 0.00 O ATOM 161 CB ILE A 414 4.113 5.957 -9.314 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.597 5.584 -9.326 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.793 6.839 -8.117 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.961 4.519 -8.316 1.00 0.00 C ATOM 0 H ILE A 414 3.530 4.392 -11.348 1.00 0.00 H new ATOM 0 HA ILE A 414 3.522 4.079 -8.431 1.00 0.00 H new ATOM 0 HB ILE A 414 3.890 6.517 -10.222 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.868 5.235 -10.323 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.189 6.478 -9.129 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.416 7.733 -8.147 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.742 7.128 -8.148 1.00 0.00 H new ATOM 0 HG23 ILE A 414 3.991 6.289 -7.197 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.028 4.305 -8.381 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.722 4.872 -7.313 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.396 3.611 -8.525 1.00 0.00 H new ATOM 176 N CYS A 415 1.214 4.905 -7.983 1.00 0.00 N ATOM 177 CA CYS A 415 -0.181 5.250 -7.735 1.00 0.00 C ATOM 178 C CYS A 415 -0.443 6.718 -8.060 1.00 0.00 C ATOM 179 O CYS A 415 0.231 7.608 -7.542 1.00 0.00 O ATOM 180 CB CYS A 415 -0.547 4.966 -6.278 1.00 0.00 C ATOM 181 SG CYS A 415 -2.339 4.967 -5.947 1.00 0.00 S ATOM 0 H CYS A 415 1.702 4.518 -7.176 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.803 4.635 -8.385 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.136 3.997 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 415 -0.071 5.713 -5.643 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.563 5.478 -4.773 1.00 0.00 H new ATOM 186 N GLN A 416 -1.427 6.962 -8.920 1.00 0.00 N ATOM 187 CA GLN A 416 -1.778 8.321 -9.313 1.00 0.00 C ATOM 188 C GLN A 416 -2.763 8.937 -8.325 1.00 0.00 C ATOM 189 O GLN A 416 -3.460 9.899 -8.646 1.00 0.00 O ATOM 190 CB GLN A 416 -2.379 8.328 -10.720 1.00 0.00 C ATOM 191 CG GLN A 416 -1.508 7.636 -11.757 1.00 0.00 C ATOM 192 CD GLN A 416 -0.517 8.579 -12.410 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.834 9.249 -13.392 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.693 8.635 -11.865 1.00 0.00 N ATOM 0 H GLN A 416 -1.995 6.236 -9.357 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.867 8.919 -9.311 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.353 7.840 -10.692 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.547 9.360 -11.029 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.967 6.817 -11.283 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.144 7.195 -12.525 1.00 0.00 H new ATOM 0 HE21 GLN A 416 0.913 8.061 -11.051 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.403 9.252 -12.261 1.00 0.00 H new ATOM 203 N SER A 417 -2.814 8.376 -7.121 1.00 0.00 N ATOM 204 CA SER A 417 -3.716 8.867 -6.086 1.00 0.00 C ATOM 205 C SER A 417 -2.933 9.399 -4.890 1.00 0.00 C ATOM 206 O SER A 417 -3.257 10.450 -4.338 1.00 0.00 O ATOM 207 CB SER A 417 -4.665 7.754 -5.636 1.00 0.00 C ATOM 208 OG SER A 417 -5.846 7.743 -6.418 1.00 0.00 O ATOM 0 H SER A 417 -2.241 7.581 -6.838 1.00 0.00 H new ATOM 0 HA SER A 417 -4.301 9.685 -6.507 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.163 6.790 -5.716 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.922 7.893 -4.586 1.00 0.00 H new ATOM 0 HG SER A 417 -6.435 7.022 -6.112 1.00 0.00 H new ATOM 214 N CYS A 418 -1.899 8.663 -4.494 1.00 0.00 N ATOM 215 CA CYS A 418 -1.068 9.058 -3.363 1.00 0.00 C ATOM 216 C CYS A 418 0.391 9.202 -3.785 1.00 0.00 C ATOM 217 O CYS A 418 1.049 10.188 -3.455 1.00 0.00 O ATOM 218 CB CYS A 418 -1.185 8.031 -2.235 1.00 0.00 C ATOM 219 SG CYS A 418 -0.843 6.318 -2.750 1.00 0.00 S ATOM 0 H CYS A 418 -1.617 7.790 -4.940 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.421 10.025 -3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.495 8.304 -1.437 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.190 8.079 -1.817 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.964 5.678 -2.899 1.00 0.00 H new ATOM 224 N GLY A 419 0.891 8.211 -4.517 1.00 0.00 N ATOM 225 CA GLY A 419 2.269 8.247 -4.973 1.00 0.00 C ATOM 226 C GLY A 419 2.975 6.919 -4.787 1.00 0.00 C ATOM 227 O GLY A 419 4.142 6.771 -5.151 1.00 0.00 O ATOM 0 H GLY A 419 0.367 7.384 -4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.293 8.523 -6.027 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.809 9.022 -4.428 1.00 0.00 H new ATOM 231 N LYS A 420 2.268 5.949 -4.218 1.00 0.00 N ATOM 232 CA LYS A 420 2.833 4.626 -3.983 1.00 0.00 C ATOM 233 C LYS A 420 3.452 4.065 -5.259 1.00 0.00 C ATOM 234 O LYS A 420 3.420 4.704 -6.310 1.00 0.00 O ATOM 235 CB LYS A 420 1.755 3.672 -3.465 1.00 0.00 C ATOM 236 CG LYS A 420 1.632 3.657 -1.951 1.00 0.00 C ATOM 237 CD LYS A 420 1.080 2.333 -1.450 1.00 0.00 C ATOM 238 CE LYS A 420 0.744 2.395 0.032 1.00 0.00 C ATOM 239 NZ LYS A 420 0.263 1.083 0.547 1.00 0.00 N ATOM 0 H LYS A 420 1.301 6.055 -3.911 1.00 0.00 H new ATOM 0 HA LYS A 420 3.616 4.722 -3.231 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.795 3.954 -3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 420 1.977 2.663 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.610 3.837 -1.504 1.00 0.00 H new ATOM 0 HG3 LYS A 420 0.980 4.469 -1.630 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.186 2.073 -2.016 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.810 1.543 -1.626 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.627 2.703 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 420 -0.021 3.153 0.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.045 1.167 1.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 -0.594 0.800 0.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.002 0.364 0.411 1.00 0.00 H new ATOM 253 N GLY A 421 4.015 2.864 -5.161 1.00 0.00 N ATOM 254 CA GLY A 421 4.632 2.237 -6.315 1.00 0.00 C ATOM 255 C GLY A 421 4.503 0.727 -6.293 1.00 0.00 C ATOM 256 O GLY A 421 4.580 0.105 -5.232 1.00 0.00 O ATOM 0 H GLY A 421 4.055 2.314 -4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.172 2.625 -7.224 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.687 2.508 -6.351 1.00 0.00 H new ATOM 260 N PHE A 422 4.304 0.134 -7.465 1.00 0.00 N ATOM 261 CA PHE A 422 4.162 -1.313 -7.576 1.00 0.00 C ATOM 262 C PHE A 422 4.923 -1.844 -8.787 1.00 0.00 C ATOM 263 O PHE A 422 5.298 -1.084 -9.679 1.00 0.00 O ATOM 264 CB PHE A 422 2.684 -1.695 -7.681 1.00 0.00 C ATOM 265 CG PHE A 422 1.874 -1.295 -6.480 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.599 0.039 -6.226 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.389 -2.254 -5.606 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.856 0.409 -5.122 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.644 -1.890 -4.499 1.00 0.00 C ATOM 270 CZ PHE A 422 0.376 -0.556 -4.258 1.00 0.00 C ATOM 0 H PHE A 422 4.237 0.633 -8.352 1.00 0.00 H new ATOM 0 HA PHE A 422 4.584 -1.764 -6.678 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.258 -1.227 -8.569 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.605 -2.773 -7.820 1.00 0.00 H new ATOM 0 HD1 PHE A 422 1.970 0.798 -6.899 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.595 -3.298 -5.791 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.650 1.453 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.272 -2.647 -3.824 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.208 -0.268 -3.396 1.00 0.00 H new ATOM 280 N SER A 423 5.147 -3.154 -8.810 1.00 0.00 N ATOM 281 CA SER A 423 5.868 -3.787 -9.908 1.00 0.00 C ATOM 282 C SER A 423 4.896 -4.361 -10.936 1.00 0.00 C ATOM 283 O SER A 423 5.250 -4.557 -12.098 1.00 0.00 O ATOM 284 CB SER A 423 6.779 -4.895 -9.377 1.00 0.00 C ATOM 285 OG SER A 423 8.035 -4.374 -8.978 1.00 0.00 O ATOM 0 H SER A 423 4.840 -3.798 -8.081 1.00 0.00 H new ATOM 0 HA SER A 423 6.479 -3.027 -10.395 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.301 -5.389 -8.531 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.924 -5.652 -10.148 1.00 0.00 H new ATOM 0 HG SER A 423 8.599 -5.101 -8.641 1.00 0.00 H new ATOM 291 N ARG A 424 3.671 -4.628 -10.497 1.00 0.00 N ATOM 292 CA ARG A 424 2.648 -5.180 -11.377 1.00 0.00 C ATOM 293 C ARG A 424 1.453 -4.236 -11.481 1.00 0.00 C ATOM 294 O ARG A 424 1.167 -3.454 -10.574 1.00 0.00 O ATOM 295 CB ARG A 424 2.188 -6.546 -10.865 1.00 0.00 C ATOM 296 CG ARG A 424 3.312 -7.564 -10.753 1.00 0.00 C ATOM 297 CD ARG A 424 3.457 -8.375 -12.031 1.00 0.00 C ATOM 298 NE ARG A 424 4.836 -8.802 -12.254 1.00 0.00 N ATOM 299 CZ ARG A 424 5.765 -8.029 -12.806 1.00 0.00 C ATOM 300 NH1 ARG A 424 5.464 -6.796 -13.188 1.00 0.00 N ATOM 301 NH2 ARG A 424 6.998 -8.489 -12.975 1.00 0.00 N ATOM 0 H ARG A 424 3.362 -4.471 -9.538 1.00 0.00 H new ATOM 0 HA ARG A 424 3.083 -5.299 -12.369 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.724 -6.421 -9.887 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.421 -6.936 -11.534 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.249 -7.051 -10.538 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.116 -8.234 -9.916 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.810 -9.251 -11.980 1.00 0.00 H new ATOM 0 HD3 ARG A 424 3.120 -7.779 -12.879 1.00 0.00 H new ATOM 0 HE ARG A 424 5.100 -9.745 -11.970 1.00 0.00 H new ATOM 0 HH11 ARG A 424 4.517 -6.439 -13.058 1.00 0.00 H new ATOM 0 HH12 ARG A 424 6.179 -6.204 -13.612 1.00 0.00 H new ATOM 0 HH21 ARG A 424 7.233 -9.437 -12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 424 7.710 -7.895 -13.399 1.00 0.00 H new ATOM 315 N PRO A 425 0.739 -4.309 -12.614 1.00 0.00 N ATOM 316 CA PRO A 425 -0.436 -3.469 -12.865 1.00 0.00 C ATOM 317 C PRO A 425 -1.619 -3.847 -11.979 1.00 0.00 C ATOM 318 O PRO A 425 -2.315 -2.978 -11.453 1.00 0.00 O ATOM 319 CB PRO A 425 -0.761 -3.742 -14.335 1.00 0.00 C ATOM 320 CG PRO A 425 -0.203 -5.098 -14.601 1.00 0.00 C ATOM 321 CD PRO A 425 1.022 -5.218 -13.738 1.00 0.00 C ATOM 0 HA PRO A 425 -0.240 -2.419 -12.646 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.836 -3.714 -14.515 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.309 -2.993 -14.986 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.929 -5.873 -14.358 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.049 -5.217 -15.655 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.175 -6.242 -13.398 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.923 -4.923 -14.276 1.00 0.00 H new ATOM 329 N ASP A 426 -1.839 -5.147 -11.817 1.00 0.00 N ATOM 330 CA ASP A 426 -2.937 -5.639 -10.994 1.00 0.00 C ATOM 331 C ASP A 426 -2.683 -5.347 -9.518 1.00 0.00 C ATOM 332 O ASP A 426 -3.590 -4.945 -8.789 1.00 0.00 O ATOM 333 CB ASP A 426 -3.125 -7.143 -11.203 1.00 0.00 C ATOM 334 CG ASP A 426 -4.411 -7.657 -10.585 1.00 0.00 C ATOM 335 OD1 ASP A 426 -4.579 -7.507 -9.357 1.00 0.00 O ATOM 336 OD2 ASP A 426 -5.247 -8.211 -11.329 1.00 0.00 O ATOM 0 H ASP A 426 -1.272 -5.879 -12.245 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.846 -5.121 -11.298 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -3.126 -7.361 -12.271 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -2.279 -7.676 -10.770 1.00 0.00 H new ATOM 341 N HIS A 427 -1.443 -5.553 -9.084 1.00 0.00 N ATOM 342 CA HIS A 427 -1.069 -5.312 -7.695 1.00 0.00 C ATOM 343 C HIS A 427 -1.415 -3.885 -7.279 1.00 0.00 C ATOM 344 O HIS A 427 -1.988 -3.660 -6.213 1.00 0.00 O ATOM 345 CB HIS A 427 0.425 -5.566 -7.495 1.00 0.00 C ATOM 346 CG HIS A 427 0.805 -7.012 -7.586 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.088 -7.437 -7.855 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.060 -8.133 -7.441 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.117 -8.758 -7.873 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.899 -9.205 -7.624 1.00 0.00 N ATOM 0 H HIS A 427 -0.681 -5.886 -9.674 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.634 -6.002 -7.068 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.984 -5.004 -8.244 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.723 -5.181 -6.520 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -0.997 -8.176 -7.222 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.988 -9.368 -8.060 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.626 -10.187 -7.576 1.00 0.00 H new ATOM 358 N LEU A 428 -1.062 -2.925 -8.127 1.00 0.00 N ATOM 359 CA LEU A 428 -1.334 -1.519 -7.847 1.00 0.00 C ATOM 360 C LEU A 428 -2.835 -1.247 -7.835 1.00 0.00 C ATOM 361 O LEU A 428 -3.345 -0.567 -6.946 1.00 0.00 O ATOM 362 CB LEU A 428 -0.652 -0.630 -8.888 1.00 0.00 C ATOM 363 CG LEU A 428 -1.246 0.767 -9.071 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.171 1.553 -7.772 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.528 1.509 -10.189 1.00 0.00 C ATOM 0 H LEU A 428 -0.587 -3.094 -9.014 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.933 -1.286 -6.861 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.398 -0.524 -8.614 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.680 -1.143 -9.849 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.295 0.662 -9.347 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.598 2.545 -7.922 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.731 1.030 -6.997 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.130 1.649 -7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.964 2.501 -10.305 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.529 1.604 -9.942 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.635 0.954 -11.121 1.00 0.00 H new ATOM 377 N ASN A 429 -3.537 -1.786 -8.827 1.00 0.00 N ATOM 378 CA ASN A 429 -4.980 -1.602 -8.930 1.00 0.00 C ATOM 379 C ASN A 429 -5.665 -1.929 -7.606 1.00 0.00 C ATOM 380 O ASN A 429 -6.402 -1.111 -7.058 1.00 0.00 O ATOM 381 CB ASN A 429 -5.549 -2.484 -10.043 1.00 0.00 C ATOM 382 CG ASN A 429 -4.880 -2.230 -11.380 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.608 -3.162 -12.137 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.611 -0.964 -11.676 1.00 0.00 N ATOM 0 H ASN A 429 -3.130 -2.353 -9.570 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.172 -0.556 -9.170 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.426 -3.532 -9.771 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.620 -2.303 -10.135 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.161 -0.732 -12.561 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.854 -0.224 -11.018 1.00 0.00 H new ATOM 391 N GLY A 430 -5.416 -3.133 -7.098 1.00 0.00 N ATOM 392 CA GLY A 430 -6.015 -3.547 -5.843 1.00 0.00 C ATOM 393 C GLY A 430 -5.879 -2.495 -4.760 1.00 0.00 C ATOM 394 O GLY A 430 -6.827 -2.229 -4.021 1.00 0.00 O ATOM 0 H GLY A 430 -4.810 -3.828 -7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.071 -3.765 -6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.546 -4.472 -5.508 1.00 0.00 H new ATOM 398 N HIS A 431 -4.696 -1.896 -4.665 1.00 0.00 N ATOM 399 CA HIS A 431 -4.439 -0.868 -3.663 1.00 0.00 C ATOM 400 C HIS A 431 -5.336 0.346 -3.887 1.00 0.00 C ATOM 401 O HIS A 431 -5.869 0.919 -2.937 1.00 0.00 O ATOM 402 CB HIS A 431 -2.970 -0.445 -3.701 1.00 0.00 C ATOM 403 CG HIS A 431 -2.738 0.958 -3.231 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.661 1.302 -1.898 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.565 2.107 -3.926 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.452 2.602 -1.793 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.389 3.114 -3.009 1.00 0.00 N ATOM 0 H HIS A 431 -3.901 -2.105 -5.269 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.664 -1.287 -2.682 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.388 -1.128 -3.082 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.598 -0.544 -4.721 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.751 0.654 -1.115 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.565 2.212 -5.001 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.350 3.153 -0.870 1.00 0.00 H new ATOM 415 N ILE A 432 -5.497 0.731 -5.148 1.00 0.00 N ATOM 416 CA ILE A 432 -6.329 1.876 -5.496 1.00 0.00 C ATOM 417 C ILE A 432 -7.810 1.545 -5.347 1.00 0.00 C ATOM 418 O ILE A 432 -8.657 2.438 -5.306 1.00 0.00 O ATOM 419 CB ILE A 432 -6.063 2.348 -6.938 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.559 2.461 -7.192 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.750 3.682 -7.194 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.214 2.911 -8.594 1.00 0.00 C ATOM 0 H ILE A 432 -5.062 0.267 -5.946 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.067 2.678 -4.806 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.475 1.611 -7.627 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.130 3.164 -6.478 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.094 1.493 -7.005 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.553 4.002 -8.217 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.825 3.572 -7.049 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.365 4.429 -6.499 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.131 2.969 -8.701 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.613 2.196 -9.314 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.650 3.893 -8.778 1.00 0.00 H new ATOM 434 N LYS A 433 -8.116 0.255 -5.264 1.00 0.00 N ATOM 435 CA LYS A 433 -9.495 -0.197 -5.115 1.00 0.00 C ATOM 436 C LYS A 433 -9.765 -0.661 -3.688 1.00 0.00 C ATOM 437 O LYS A 433 -10.907 -0.932 -3.320 1.00 0.00 O ATOM 438 CB LYS A 433 -9.789 -1.334 -6.096 1.00 0.00 C ATOM 439 CG LYS A 433 -11.020 -2.147 -5.734 1.00 0.00 C ATOM 440 CD LYS A 433 -11.276 -3.252 -6.745 1.00 0.00 C ATOM 441 CE LYS A 433 -10.568 -4.540 -6.353 1.00 0.00 C ATOM 442 NZ LYS A 433 -11.286 -5.258 -5.263 1.00 0.00 N ATOM 0 H LYS A 433 -7.427 -0.497 -5.297 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.152 0.644 -5.335 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.920 -0.916 -7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -8.925 -1.998 -6.139 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.891 -2.582 -4.743 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.889 -1.491 -5.683 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -12.348 -3.434 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.934 -2.933 -7.729 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -10.487 -5.190 -7.224 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -9.552 -4.312 -6.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -10.612 -5.844 -4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -11.726 -4.566 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -12.023 -5.866 -5.674 1.00 0.00 H new ATOM 456 N GLN A 434 -8.706 -0.748 -2.888 1.00 0.00 N ATOM 457 CA GLN A 434 -8.831 -1.178 -1.501 1.00 0.00 C ATOM 458 C GLN A 434 -8.507 -0.034 -0.545 1.00 0.00 C ATOM 459 O GLN A 434 -8.958 -0.022 0.600 1.00 0.00 O ATOM 460 CB GLN A 434 -7.905 -2.364 -1.227 1.00 0.00 C ATOM 461 CG GLN A 434 -7.905 -2.815 0.224 1.00 0.00 C ATOM 462 CD GLN A 434 -9.247 -3.365 0.664 1.00 0.00 C ATOM 463 OE1 GLN A 434 -10.236 -2.635 0.742 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.290 -4.660 0.954 1.00 0.00 N ATOM 0 H GLN A 434 -7.753 -0.526 -3.177 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.863 -1.486 -1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.204 -3.201 -1.859 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.889 -2.095 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.140 -3.579 0.363 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.635 -1.974 0.862 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -8.447 -5.228 0.876 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.166 -5.086 1.255 1.00 0.00 H new ATOM 473 N VAL A 435 -7.723 0.926 -1.024 1.00 0.00 N ATOM 474 CA VAL A 435 -7.339 2.075 -0.212 1.00 0.00 C ATOM 475 C VAL A 435 -7.907 3.368 -0.787 1.00 0.00 C ATOM 476 O VAL A 435 -8.293 4.273 -0.046 1.00 0.00 O ATOM 477 CB VAL A 435 -5.807 2.202 -0.107 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.428 3.283 0.893 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.188 0.867 0.278 1.00 0.00 C ATOM 0 H VAL A 435 -7.341 0.931 -1.970 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.751 1.911 0.784 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.416 2.491 -1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.342 3.358 0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.840 4.239 0.569 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.829 3.028 1.874 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.106 0.974 0.348 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.584 0.547 1.242 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.430 0.122 -0.479 1.00 0.00 H new ATOM 489 N HIS A 436 -7.955 3.449 -2.113 1.00 0.00 N ATOM 490 CA HIS A 436 -8.477 4.631 -2.788 1.00 0.00 C ATOM 491 C HIS A 436 -9.908 4.398 -3.265 1.00 0.00 C ATOM 492 O HIS A 436 -10.414 5.121 -4.123 1.00 0.00 O ATOM 493 CB HIS A 436 -7.586 5.002 -3.974 1.00 0.00 C ATOM 494 CG HIS A 436 -6.234 5.505 -3.574 1.00 0.00 C ATOM 495 ND1 HIS A 436 -6.050 6.570 -2.718 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.995 5.081 -3.916 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.756 6.780 -2.552 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.094 5.890 -3.267 1.00 0.00 N ATOM 0 H HIS A 436 -7.639 2.710 -2.741 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.481 5.454 -2.074 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.465 4.128 -4.614 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.087 5.765 -4.569 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.796 7.111 -2.281 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.759 4.260 -4.576 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.315 7.549 -1.936 1.00 0.00 H new