USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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 -180:sc= -1.9 USER MOD Set 1.2: A 418 CYS SG : rot -99:sc= -0.448 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.233 K(o=-5.7,f=-11) USER MOD Set 1.4: A 436 HIS : no HE2:sc= -3.14! C(o=-5.7!,f=-11!) 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= -1.89! C(o=-1.9!,f=-3!) USER MOD Single : A 429 ASN : amide:sc= -3.86! C(o=-3.9!,f=-6.9!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN : amide:sc= -0.0392 X(o=-0.039,f=-0.039) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 7.972 0.978 -11.348 1.00 0.00 N ATOM 123 CA PRO A 412 7.548 1.998 -12.311 1.00 0.00 C ATOM 124 C PRO A 412 6.105 2.438 -12.090 1.00 0.00 C ATOM 125 O PRO A 412 5.809 3.633 -12.052 1.00 0.00 O ATOM 126 CB PRO A 412 7.691 1.293 -13.662 1.00 0.00 C ATOM 127 CG PRO A 412 7.561 -0.157 -13.348 1.00 0.00 C ATOM 128 CD PRO A 412 8.158 -0.340 -11.980 1.00 0.00 C ATOM 0 HA PRO A 412 8.140 2.909 -12.226 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.920 1.617 -14.361 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.653 1.513 -14.124 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.516 -0.467 -13.362 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.084 -0.765 -14.086 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.652 -1.128 -11.423 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.211 -0.615 -12.035 1.00 0.00 H new ATOM 136 N TYR A 413 5.210 1.467 -11.945 1.00 0.00 N ATOM 137 CA TYR A 413 3.797 1.755 -11.730 1.00 0.00 C ATOM 138 C TYR A 413 3.590 2.525 -10.429 1.00 0.00 C ATOM 139 O TYR A 413 3.525 1.935 -9.350 1.00 0.00 O ATOM 140 CB TYR A 413 2.989 0.456 -11.702 1.00 0.00 C ATOM 141 CG TYR A 413 2.976 -0.278 -13.023 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.758 0.153 -14.088 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.182 -1.403 -13.207 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.749 -0.515 -15.297 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.167 -2.078 -14.413 1.00 0.00 C ATOM 146 CZ TYR A 413 2.952 -1.629 -15.455 1.00 0.00 C ATOM 147 OH TYR A 413 2.941 -2.298 -16.658 1.00 0.00 O ATOM 0 H TYR A 413 5.438 0.473 -11.972 1.00 0.00 H new ATOM 0 HA TYR A 413 3.448 2.374 -12.556 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.400 -0.201 -10.935 1.00 0.00 H new ATOM 0 HB3 TYR A 413 1.963 0.682 -11.412 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.384 1.025 -13.968 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.566 -1.756 -12.394 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.363 -0.167 -16.114 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.545 -2.952 -14.539 1.00 0.00 H new ATOM 0 HH TYR A 413 2.328 -3.061 -16.603 1.00 0.00 H new ATOM 157 N ILE A 414 3.487 3.845 -10.541 1.00 0.00 N ATOM 158 CA ILE A 414 3.285 4.696 -9.375 1.00 0.00 C ATOM 159 C ILE A 414 1.827 5.129 -9.256 1.00 0.00 C ATOM 160 O ILE A 414 1.236 5.628 -10.214 1.00 0.00 O ATOM 161 CB ILE A 414 4.178 5.949 -9.432 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.655 5.549 -9.440 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.879 6.866 -8.255 1.00 0.00 C ATOM 164 CD1 ILE A 414 5.988 4.445 -8.462 1.00 0.00 C ATOM 0 H ILE A 414 3.540 4.348 -11.427 1.00 0.00 H new ATOM 0 HA ILE A 414 3.558 4.104 -8.501 1.00 0.00 H new ATOM 0 HB ILE A 414 3.962 6.490 -10.353 1.00 0.00 H new ATOM 0 HG12 ILE A 414 5.931 5.228 -10.445 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.261 6.424 -9.207 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.518 7.747 -8.309 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.834 7.173 -8.289 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.071 6.335 -7.322 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.051 4.214 -8.523 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.744 4.769 -7.450 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.409 3.555 -8.707 1.00 0.00 H new ATOM 176 N CYS A 415 1.253 4.936 -8.074 1.00 0.00 N ATOM 177 CA CYS A 415 -0.135 5.307 -7.827 1.00 0.00 C ATOM 178 C CYS A 415 -0.373 6.776 -8.164 1.00 0.00 C ATOM 179 O CYS A 415 0.374 7.652 -7.727 1.00 0.00 O ATOM 180 CB CYS A 415 -0.504 5.041 -6.367 1.00 0.00 C ATOM 181 SG CYS A 415 -2.292 5.122 -6.025 1.00 0.00 S ATOM 0 H CYS A 415 1.728 4.524 -7.271 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.768 4.697 -8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.135 4.055 -6.084 1.00 0.00 H new ATOM 0 HB3 CYS A 415 0.009 5.767 -5.736 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.503 4.891 -4.763 1.00 0.00 H new ATOM 186 N GLN A 416 -1.418 7.038 -8.942 1.00 0.00 N ATOM 187 CA GLN A 416 -1.754 8.400 -9.337 1.00 0.00 C ATOM 188 C GLN A 416 -2.681 9.051 -8.315 1.00 0.00 C ATOM 189 O GLN A 416 -3.393 10.004 -8.628 1.00 0.00 O ATOM 190 CB GLN A 416 -2.414 8.405 -10.718 1.00 0.00 C ATOM 191 CG GLN A 416 -1.528 7.842 -11.817 1.00 0.00 C ATOM 192 CD GLN A 416 -0.516 8.849 -12.325 1.00 0.00 C ATOM 193 OE1 GLN A 416 -0.848 9.738 -13.111 1.00 0.00 O ATOM 194 NE2 GLN A 416 0.728 8.716 -11.879 1.00 0.00 N ATOM 0 H GLN A 416 -2.047 6.325 -9.311 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.830 8.977 -9.381 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.336 7.825 -10.673 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.692 9.427 -10.975 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -1.003 6.964 -11.441 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -2.152 7.510 -12.647 1.00 0.00 H new ATOM 0 HE21 GLN A 416 0.959 7.965 -11.229 1.00 0.00 H new ATOM 0 HE22 GLN A 416 1.452 9.365 -12.187 1.00 0.00 H new ATOM 203 N SER A 417 -2.666 8.528 -7.093 1.00 0.00 N ATOM 204 CA SER A 417 -3.508 9.055 -6.026 1.00 0.00 C ATOM 205 C SER A 417 -2.660 9.549 -4.858 1.00 0.00 C ATOM 206 O SER A 417 -2.747 10.711 -4.460 1.00 0.00 O ATOM 207 CB SER A 417 -4.487 7.983 -5.543 1.00 0.00 C ATOM 208 OG SER A 417 -5.700 8.035 -6.273 1.00 0.00 O ATOM 0 H SER A 417 -2.080 7.740 -6.818 1.00 0.00 H new ATOM 0 HA SER A 417 -4.072 9.898 -6.425 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.035 6.997 -5.652 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.691 8.124 -4.482 1.00 0.00 H new ATOM 0 HG SER A 417 -6.308 7.339 -5.947 1.00 0.00 H new ATOM 214 N CYS A 418 -1.839 8.658 -4.313 1.00 0.00 N ATOM 215 CA CYS A 418 -0.974 9.000 -3.190 1.00 0.00 C ATOM 216 C CYS A 418 0.475 9.146 -3.645 1.00 0.00 C ATOM 217 O CYS A 418 1.181 10.060 -3.221 1.00 0.00 O ATOM 218 CB CYS A 418 -1.073 7.931 -2.100 1.00 0.00 C ATOM 219 SG CYS A 418 -0.679 6.247 -2.671 1.00 0.00 S ATOM 0 H CYS A 418 -1.754 7.693 -4.631 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.307 9.955 -2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.398 8.194 -1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.083 7.937 -1.691 1.00 0.00 H new ATOM 0 HG CYS A 418 -1.781 5.599 -2.905 1.00 0.00 H new ATOM 224 N GLY A 419 0.912 8.237 -4.512 1.00 0.00 N ATOM 225 CA GLY A 419 2.275 8.282 -5.010 1.00 0.00 C ATOM 226 C GLY A 419 3.021 6.984 -4.776 1.00 0.00 C ATOM 227 O GLY A 419 4.226 6.900 -5.012 1.00 0.00 O ATOM 0 H GLY A 419 0.347 7.471 -4.878 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.261 8.502 -6.077 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.810 9.098 -4.523 1.00 0.00 H new ATOM 231 N LYS A 420 2.304 5.967 -4.309 1.00 0.00 N ATOM 232 CA LYS A 420 2.904 4.666 -4.043 1.00 0.00 C ATOM 233 C LYS A 420 3.531 4.086 -5.307 1.00 0.00 C ATOM 234 O LYS A 420 3.475 4.695 -6.375 1.00 0.00 O ATOM 235 CB LYS A 420 1.853 3.699 -3.492 1.00 0.00 C ATOM 236 CG LYS A 420 1.742 3.719 -1.978 1.00 0.00 C ATOM 237 CD LYS A 420 1.156 2.423 -1.444 1.00 0.00 C ATOM 238 CE LYS A 420 1.039 2.446 0.072 1.00 0.00 C ATOM 239 NZ LYS A 420 0.985 1.073 0.646 1.00 0.00 N ATOM 0 H LYS A 420 1.306 6.020 -4.107 1.00 0.00 H new ATOM 0 HA LYS A 420 3.689 4.802 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.883 3.947 -3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 420 2.097 2.687 -3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.728 3.880 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 420 1.116 4.556 -1.669 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.172 2.259 -1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.784 1.586 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 420 1.889 2.982 0.494 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.142 2.995 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 0.905 1.132 1.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 0.159 0.569 0.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 1.852 0.557 0.395 1.00 0.00 H new ATOM 253 N GLY A 421 4.127 2.904 -5.179 1.00 0.00 N ATOM 254 CA GLY A 421 4.753 2.262 -6.319 1.00 0.00 C ATOM 255 C GLY A 421 4.607 0.754 -6.288 1.00 0.00 C ATOM 256 O GLY A 421 4.725 0.133 -5.232 1.00 0.00 O ATOM 0 H GLY A 421 4.187 2.380 -4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.311 2.648 -7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.812 2.521 -6.342 1.00 0.00 H new ATOM 260 N PHE A 422 4.347 0.162 -7.450 1.00 0.00 N ATOM 261 CA PHE A 422 4.181 -1.283 -7.551 1.00 0.00 C ATOM 262 C PHE A 422 4.957 -1.838 -8.742 1.00 0.00 C ATOM 263 O PHE A 422 5.469 -1.083 -9.569 1.00 0.00 O ATOM 264 CB PHE A 422 2.699 -1.640 -7.683 1.00 0.00 C ATOM 265 CG PHE A 422 1.880 -1.251 -6.486 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.635 0.083 -6.201 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.355 -2.219 -5.645 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.882 0.444 -5.099 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.601 -1.864 -4.542 1.00 0.00 C ATOM 270 CZ PHE A 422 0.363 -0.531 -4.269 1.00 0.00 C ATOM 0 H PHE A 422 4.247 0.661 -8.334 1.00 0.00 H new ATOM 0 HA PHE A 422 4.576 -1.733 -6.640 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.292 -1.148 -8.567 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.605 -2.714 -7.844 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.037 0.849 -6.847 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.537 -3.263 -5.854 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.700 1.487 -4.887 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.198 -2.628 -3.894 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.227 -0.252 -3.409 1.00 0.00 H new ATOM 280 N SER A 423 5.040 -3.162 -8.823 1.00 0.00 N ATOM 281 CA SER A 423 5.757 -3.818 -9.909 1.00 0.00 C ATOM 282 C SER A 423 4.785 -4.349 -10.959 1.00 0.00 C ATOM 283 O SER A 423 5.123 -4.452 -12.138 1.00 0.00 O ATOM 284 CB SER A 423 6.612 -4.964 -9.365 1.00 0.00 C ATOM 285 OG SER A 423 7.609 -4.481 -8.482 1.00 0.00 O ATOM 0 H SER A 423 4.619 -3.801 -8.149 1.00 0.00 H new ATOM 0 HA SER A 423 6.407 -3.080 -10.380 1.00 0.00 H new ATOM 0 HB2 SER A 423 5.977 -5.681 -8.844 1.00 0.00 H new ATOM 0 HB3 SER A 423 7.081 -5.496 -10.192 1.00 0.00 H new ATOM 0 HG SER A 423 8.141 -5.233 -8.147 1.00 0.00 H new ATOM 291 N ARG A 424 3.575 -4.683 -10.521 1.00 0.00 N ATOM 292 CA ARG A 424 2.553 -5.203 -11.422 1.00 0.00 C ATOM 293 C ARG A 424 1.360 -4.255 -11.496 1.00 0.00 C ATOM 294 O ARG A 424 1.102 -3.470 -10.584 1.00 0.00 O ATOM 295 CB ARG A 424 2.092 -6.586 -10.958 1.00 0.00 C ATOM 296 CG ARG A 424 3.130 -7.676 -11.167 1.00 0.00 C ATOM 297 CD ARG A 424 2.477 -9.028 -11.408 1.00 0.00 C ATOM 298 NE ARG A 424 1.928 -9.138 -12.757 1.00 0.00 N ATOM 299 CZ ARG A 424 1.616 -10.294 -13.331 1.00 0.00 C ATOM 300 NH1 ARG A 424 1.797 -11.434 -12.678 1.00 0.00 N ATOM 301 NH2 ARG A 424 1.120 -10.312 -14.562 1.00 0.00 N ATOM 0 H ARG A 424 3.279 -4.603 -9.548 1.00 0.00 H new ATOM 0 HA ARG A 424 2.989 -5.287 -12.417 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.836 -6.538 -9.900 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.182 -6.855 -11.494 1.00 0.00 H new ATOM 0 HG2 ARG A 424 3.762 -7.420 -12.017 1.00 0.00 H new ATOM 0 HG3 ARG A 424 3.779 -7.735 -10.293 1.00 0.00 H new ATOM 0 HD2 ARG A 424 3.211 -9.818 -11.250 1.00 0.00 H new ATOM 0 HD3 ARG A 424 1.681 -9.181 -10.679 1.00 0.00 H new ATOM 0 HE ARG A 424 1.776 -8.280 -13.287 1.00 0.00 H new ATOM 0 HH11 ARG A 424 2.177 -11.425 -11.731 1.00 0.00 H new ATOM 0 HH12 ARG A 424 1.556 -12.320 -13.122 1.00 0.00 H new ATOM 0 HH21 ARG A 424 0.978 -9.438 -15.068 1.00 0.00 H new ATOM 0 HH22 ARG A 424 0.881 -11.200 -15.002 1.00 0.00 H new ATOM 315 N PRO A 425 0.615 -4.328 -12.609 1.00 0.00 N ATOM 316 CA PRO A 425 -0.563 -3.484 -12.829 1.00 0.00 C ATOM 317 C PRO A 425 -1.722 -3.855 -11.911 1.00 0.00 C ATOM 318 O PRO A 425 -2.351 -2.986 -11.307 1.00 0.00 O ATOM 319 CB PRO A 425 -0.929 -3.760 -14.290 1.00 0.00 C ATOM 320 CG PRO A 425 -0.384 -5.118 -14.567 1.00 0.00 C ATOM 321 CD PRO A 425 0.864 -5.241 -13.737 1.00 0.00 C ATOM 0 HA PRO A 425 -0.358 -2.435 -12.617 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -2.008 -3.728 -14.441 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.492 -3.015 -14.955 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -1.107 -5.890 -14.302 1.00 0.00 H new ATOM 0 HG3 PRO A 425 -0.161 -5.240 -15.627 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.022 -6.265 -13.398 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.751 -4.951 -14.300 1.00 0.00 H new ATOM 329 N ASP A 426 -2.000 -5.150 -11.810 1.00 0.00 N ATOM 330 CA ASP A 426 -3.083 -5.636 -10.964 1.00 0.00 C ATOM 331 C ASP A 426 -2.788 -5.363 -9.492 1.00 0.00 C ATOM 332 O ASP A 426 -3.695 -5.088 -8.707 1.00 0.00 O ATOM 333 CB ASP A 426 -3.298 -7.135 -11.184 1.00 0.00 C ATOM 334 CG ASP A 426 -3.606 -7.469 -12.630 1.00 0.00 C ATOM 335 OD1 ASP A 426 -2.873 -6.989 -13.520 1.00 0.00 O ATOM 336 OD2 ASP A 426 -4.579 -8.213 -12.872 1.00 0.00 O ATOM 0 H ASP A 426 -1.490 -5.882 -12.304 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.993 -5.102 -11.239 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.406 -7.677 -10.871 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -4.117 -7.478 -10.552 1.00 0.00 H new ATOM 341 N HIS A 427 -1.513 -5.441 -9.126 1.00 0.00 N ATOM 342 CA HIS A 427 -1.097 -5.202 -7.748 1.00 0.00 C ATOM 343 C HIS A 427 -1.438 -3.779 -7.317 1.00 0.00 C ATOM 344 O HIS A 427 -2.045 -3.565 -6.267 1.00 0.00 O ATOM 345 CB HIS A 427 0.404 -5.448 -7.596 1.00 0.00 C ATOM 346 CG HIS A 427 0.773 -6.900 -7.567 1.00 0.00 C ATOM 347 ND1 HIS A 427 2.061 -7.353 -7.762 1.00 0.00 N ATOM 348 CD2 HIS A 427 0.015 -8.002 -7.362 1.00 0.00 C ATOM 349 CE1 HIS A 427 2.078 -8.671 -7.681 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.849 -9.090 -7.438 1.00 0.00 N ATOM 0 H HIS A 427 -0.750 -5.668 -9.764 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.638 -5.897 -7.105 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.928 -4.965 -8.420 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.750 -4.975 -6.677 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.048 -8.022 -7.174 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.949 -9.300 -7.794 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.566 -10.063 -7.325 1.00 0.00 H new ATOM 358 N LEU A 428 -1.042 -2.808 -8.133 1.00 0.00 N ATOM 359 CA LEU A 428 -1.305 -1.404 -7.836 1.00 0.00 C ATOM 360 C LEU A 428 -2.804 -1.127 -7.799 1.00 0.00 C ATOM 361 O LEU A 428 -3.297 -0.447 -6.899 1.00 0.00 O ATOM 362 CB LEU A 428 -0.635 -0.508 -8.879 1.00 0.00 C ATOM 363 CG LEU A 428 -1.207 0.903 -9.019 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.015 1.687 -7.730 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.558 1.629 -10.188 1.00 0.00 C ATOM 0 H LEU A 428 -0.538 -2.967 -9.005 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.889 -1.182 -6.853 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.424 -0.426 -8.632 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.699 -1.002 -9.848 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.276 0.822 -9.216 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.428 2.689 -7.848 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.528 1.177 -6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 428 0.049 1.758 -7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -0.978 2.631 -10.272 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.517 1.698 -10.022 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.748 1.078 -11.109 1.00 0.00 H new ATOM 377 N ASN A 429 -3.524 -1.659 -8.781 1.00 0.00 N ATOM 378 CA ASN A 429 -4.968 -1.470 -8.860 1.00 0.00 C ATOM 379 C ASN A 429 -5.633 -1.799 -7.526 1.00 0.00 C ATOM 380 O ASN A 429 -6.361 -0.981 -6.965 1.00 0.00 O ATOM 381 CB ASN A 429 -5.559 -2.346 -9.966 1.00 0.00 C ATOM 382 CG ASN A 429 -4.889 -2.113 -11.307 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.638 -3.055 -12.060 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.595 -0.854 -11.611 1.00 0.00 N ATOM 0 H ASN A 429 -3.131 -2.225 -9.533 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.160 -0.423 -9.094 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.456 -3.395 -9.689 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.626 -2.143 -10.056 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.143 -0.636 -12.499 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.821 -0.105 -10.957 1.00 0.00 H new ATOM 391 N GLY A 430 -5.377 -3.003 -7.024 1.00 0.00 N ATOM 392 CA GLY A 430 -5.957 -3.419 -5.761 1.00 0.00 C ATOM 393 C GLY A 430 -5.814 -2.364 -4.682 1.00 0.00 C ATOM 394 O GLY A 430 -6.713 -2.179 -3.861 1.00 0.00 O ATOM 0 H GLY A 430 -4.778 -3.698 -7.470 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.013 -3.644 -5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.477 -4.340 -5.430 1.00 0.00 H new ATOM 398 N HIS A 431 -4.681 -1.670 -4.681 1.00 0.00 N ATOM 399 CA HIS A 431 -4.423 -0.628 -3.694 1.00 0.00 C ATOM 400 C HIS A 431 -5.324 0.580 -3.930 1.00 0.00 C ATOM 401 O HIS A 431 -5.835 1.180 -2.984 1.00 0.00 O ATOM 402 CB HIS A 431 -2.955 -0.201 -3.743 1.00 0.00 C ATOM 403 CG HIS A 431 -2.729 1.216 -3.314 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.568 1.587 -1.996 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.635 2.356 -4.038 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.387 2.893 -1.927 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.422 3.384 -3.153 1.00 0.00 N ATOM 0 H HIS A 431 -3.926 -1.810 -5.353 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.643 -1.035 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.371 -0.863 -3.104 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.582 -0.328 -4.759 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.586 0.951 -1.198 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.713 2.441 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.236 3.463 -1.022 1.00 0.00 H new ATOM 415 N ILE A 432 -5.514 0.931 -5.198 1.00 0.00 N ATOM 416 CA ILE A 432 -6.354 2.067 -5.558 1.00 0.00 C ATOM 417 C ILE A 432 -7.833 1.726 -5.410 1.00 0.00 C ATOM 418 O ILE A 432 -8.686 2.613 -5.373 1.00 0.00 O ATOM 419 CB ILE A 432 -6.087 2.529 -7.002 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.583 2.569 -7.279 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.713 3.894 -7.246 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.238 3.026 -8.678 1.00 0.00 C ATOM 0 H ILE A 432 -5.098 0.445 -5.993 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.100 2.877 -4.874 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.544 1.814 -7.686 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.107 3.236 -6.560 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.165 1.575 -7.117 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.515 4.207 -8.271 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.790 3.834 -7.086 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.283 4.620 -6.556 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.155 3.030 -8.803 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.685 2.346 -9.403 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.625 4.032 -8.838 1.00 0.00 H new ATOM 434 N LYS A 433 -8.131 0.434 -5.324 1.00 0.00 N ATOM 435 CA LYS A 433 -9.506 -0.027 -5.177 1.00 0.00 C ATOM 436 C LYS A 433 -9.736 -0.620 -3.790 1.00 0.00 C ATOM 437 O LYS A 433 -10.833 -1.081 -3.477 1.00 0.00 O ATOM 438 CB LYS A 433 -9.835 -1.068 -6.249 1.00 0.00 C ATOM 439 CG LYS A 433 -11.123 -1.828 -5.984 1.00 0.00 C ATOM 440 CD LYS A 433 -11.578 -2.599 -7.212 1.00 0.00 C ATOM 441 CE LYS A 433 -13.048 -2.977 -7.120 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.588 -3.432 -8.431 1.00 0.00 N ATOM 0 H LYS A 433 -7.437 -0.313 -5.354 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.165 0.832 -5.300 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -9.909 -0.570 -7.216 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.011 -1.779 -6.318 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -10.975 -2.519 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.903 -1.129 -5.682 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.412 -1.995 -8.104 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -10.975 -3.501 -7.321 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -13.174 -3.769 -6.381 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.622 -2.119 -6.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.592 -3.680 -8.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -13.492 -2.668 -9.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.057 -4.266 -8.754 1.00 0.00 H new ATOM 456 N GLN A 434 -8.695 -0.603 -2.964 1.00 0.00 N ATOM 457 CA GLN A 434 -8.785 -1.139 -1.611 1.00 0.00 C ATOM 458 C GLN A 434 -8.473 -0.062 -0.577 1.00 0.00 C ATOM 459 O GLN A 434 -8.976 -0.101 0.545 1.00 0.00 O ATOM 460 CB GLN A 434 -7.824 -2.318 -1.442 1.00 0.00 C ATOM 461 CG GLN A 434 -7.839 -2.919 -0.046 1.00 0.00 C ATOM 462 CD GLN A 434 -9.197 -3.475 0.336 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.843 -2.984 1.262 1.00 0.00 O ATOM 464 NE2 GLN A 434 -9.637 -4.504 -0.378 1.00 0.00 N ATOM 0 H GLN A 434 -7.780 -0.224 -3.208 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.806 -1.485 -1.452 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.081 -3.092 -2.165 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.812 -1.988 -1.676 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.096 -3.714 0.011 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.546 -2.157 0.677 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -9.068 -4.879 -1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.544 -4.920 -0.168 1.00 0.00 H new ATOM 473 N VAL A 435 -7.640 0.899 -0.964 1.00 0.00 N ATOM 474 CA VAL A 435 -7.262 1.988 -0.071 1.00 0.00 C ATOM 475 C VAL A 435 -7.859 3.311 -0.534 1.00 0.00 C ATOM 476 O VAL A 435 -8.360 4.096 0.273 1.00 0.00 O ATOM 477 CB VAL A 435 -5.731 2.132 0.022 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.355 3.174 1.064 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.088 0.791 0.340 1.00 0.00 C ATOM 0 H VAL A 435 -7.214 0.945 -1.890 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.657 1.740 0.914 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.356 2.468 -0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.270 3.262 1.116 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.784 4.137 0.787 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.741 2.871 2.037 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.006 0.912 0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.467 0.423 1.293 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.329 0.076 -0.447 1.00 0.00 H new ATOM 489 N HIS A 436 -7.804 3.555 -1.840 1.00 0.00 N ATOM 490 CA HIS A 436 -8.341 4.784 -2.412 1.00 0.00 C ATOM 491 C HIS A 436 -9.818 4.622 -2.758 1.00 0.00 C ATOM 492 O HIS A 436 -10.539 5.607 -2.924 1.00 0.00 O ATOM 493 CB HIS A 436 -7.552 5.177 -3.662 1.00 0.00 C ATOM 494 CG HIS A 436 -6.162 5.651 -3.369 1.00 0.00 C ATOM 495 ND1 HIS A 436 -5.891 6.738 -2.565 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.961 5.177 -3.775 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.584 6.914 -2.491 1.00 0.00 C ATOM 498 NE2 HIS A 436 -3.997 5.979 -3.217 1.00 0.00 N ATOM 0 H HIS A 436 -7.393 2.917 -2.522 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.245 5.574 -1.668 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.501 4.320 -4.333 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.091 5.964 -4.190 1.00 0.00 H new ATOM 0 HD1 HIS A 436 -6.591 7.316 -2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.793 4.326 -4.418 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.081 7.690 -1.933 1.00 0.00 H new