USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 201 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: B 442 ASN : amide:sc= 0.138 K(o=0.29,f=-1.2) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.155 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -176:sc= -2.1! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.321 K(o=-1.4,f=-9!) USER MOD Set 2.3: B 433 CYS SG : rot 147:sc= 0.622! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0279 K(o=-1.4,f=-2.9) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.446 K(o=-1.4,f=-4) USER MOD Set 2.6: B 444 CYS SG : rot 140:sc= 2.04! USER MOD Set 2.7: B 447 CYS SG : rot -34:sc= -1.16! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 436 MET CE :methyl 167:sc=-4.59e-05 (180deg=-0.383) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.129 K(o=-0.13,f=-2!) USER MOD Single : B 446 GLN : amide:sc= -0.0322 K(o=-0.032,f=-1.5) USER MOD Single : B 448 LYS NZ :NH3+ 163:sc= -0.06 (180deg=-0.33) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.148 14.481 -2.620 1.00 0.00 N ATOM 156 CA TRP B 426 -18.460 14.981 -3.003 1.00 0.00 C ATOM 157 C TRP B 426 -18.436 15.568 -4.412 1.00 0.00 C ATOM 158 O TRP B 426 -17.432 16.129 -4.843 1.00 0.00 O ATOM 159 CB TRP B 426 -18.909 16.019 -1.976 1.00 0.00 C ATOM 160 CG TRP B 426 -18.051 17.247 -1.883 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.918 17.366 -1.156 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.206 18.526 -2.571 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.380 18.624 -1.328 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.133 19.384 -2.194 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.171 19.064 -3.437 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.023 20.697 -2.662 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.064 20.378 -3.924 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.995 21.192 -3.537 1.00 0.00 C ATOM 0 HA TRP B 426 -19.173 14.157 -3.017 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.927 16.325 -2.216 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.942 15.544 -0.995 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.497 16.591 -0.533 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.529 18.951 -0.870 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.012 18.456 -3.735 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.198 21.321 -2.352 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.812 20.762 -4.602 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.920 22.202 -3.913 1.00 0.00 H new ATOM 179 N LYS B 427 -19.555 15.432 -5.133 1.00 0.00 N ATOM 180 CA LYS B 427 -19.666 15.922 -6.501 1.00 0.00 C ATOM 181 C LYS B 427 -20.305 17.307 -6.511 1.00 0.00 C ATOM 182 O LYS B 427 -21.133 17.611 -5.653 1.00 0.00 O ATOM 183 CB LYS B 427 -20.495 14.941 -7.327 1.00 0.00 C ATOM 184 CG LYS B 427 -20.213 15.148 -8.817 1.00 0.00 C ATOM 185 CD LYS B 427 -21.274 14.460 -9.672 1.00 0.00 C ATOM 186 CE LYS B 427 -22.608 15.199 -9.541 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.661 14.548 -10.348 1.00 0.00 N ATOM 0 H LYS B 427 -20.400 14.982 -4.783 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.672 16.001 -6.940 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.254 13.917 -7.041 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.556 15.087 -7.125 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.193 16.214 -9.043 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.228 14.751 -9.064 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.958 14.443 -10.715 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.390 13.423 -9.358 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.912 15.224 -8.494 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.487 16.233 -9.863 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.554 15.070 -10.240 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.380 14.546 -11.349 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.791 13.569 -10.023 1.00 0.00 H new ATOM 201 N CYS B 428 -19.923 18.142 -7.478 1.00 0.00 N ATOM 202 CA CYS B 428 -20.465 19.479 -7.613 1.00 0.00 C ATOM 203 C CYS B 428 -21.974 19.407 -7.866 1.00 0.00 C ATOM 204 O CYS B 428 -22.411 18.666 -8.749 1.00 0.00 O ATOM 205 CB CYS B 428 -19.741 20.180 -8.763 1.00 0.00 C ATOM 206 SG CYS B 428 -20.276 21.903 -8.828 1.00 0.00 S ATOM 0 H CYS B 428 -19.229 17.903 -8.186 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.312 20.048 -6.696 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.662 20.126 -8.618 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.961 19.681 -9.707 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.735 22.487 -9.856 1.00 0.00 H new ATOM 211 N PRO B 429 -22.776 20.164 -7.102 1.00 0.00 N ATOM 212 CA PRO B 429 -24.222 20.176 -7.221 1.00 0.00 C ATOM 213 C PRO B 429 -24.675 20.934 -8.470 1.00 0.00 C ATOM 214 O PRO B 429 -25.840 20.834 -8.857 1.00 0.00 O ATOM 215 CB PRO B 429 -24.723 20.873 -5.957 1.00 0.00 C ATOM 216 CG PRO B 429 -23.572 21.813 -5.588 1.00 0.00 C ATOM 217 CD PRO B 429 -22.329 21.057 -6.050 1.00 0.00 C ATOM 0 HA PRO B 429 -24.621 19.166 -7.320 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.647 21.422 -6.140 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.930 20.159 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.665 22.776 -6.089 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.545 22.012 -4.517 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.568 21.745 -6.418 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.883 20.499 -5.227 1.00 0.00 H new ATOM 225 N ASN B 430 -23.772 21.690 -9.101 1.00 0.00 N ATOM 226 CA ASN B 430 -24.100 22.464 -10.287 1.00 0.00 C ATOM 227 C ASN B 430 -24.291 21.502 -11.462 1.00 0.00 C ATOM 228 O ASN B 430 -23.393 20.711 -11.751 1.00 0.00 O ATOM 229 CB ASN B 430 -22.951 23.439 -10.569 1.00 0.00 C ATOM 230 CG ASN B 430 -23.423 24.818 -11.000 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.606 25.044 -11.230 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.483 25.752 -11.111 1.00 0.00 N ATOM 0 H ASN B 430 -22.801 21.778 -8.801 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.019 23.031 -10.140 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.338 23.536 -9.673 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.313 23.022 -11.348 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.735 26.698 -11.397 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.510 25.522 -10.910 1.00 0.00 H new ATOM 239 N PRO B 431 -25.442 21.547 -12.152 1.00 0.00 N ATOM 240 CA PRO B 431 -25.715 20.686 -13.291 1.00 0.00 C ATOM 241 C PRO B 431 -24.822 21.062 -14.474 1.00 0.00 C ATOM 242 O PRO B 431 -24.637 20.262 -15.389 1.00 0.00 O ATOM 243 CB PRO B 431 -27.195 20.905 -13.619 1.00 0.00 C ATOM 244 CG PRO B 431 -27.493 22.300 -13.073 1.00 0.00 C ATOM 245 CD PRO B 431 -26.558 22.428 -11.878 1.00 0.00 C ATOM 0 HA PRO B 431 -25.507 19.638 -13.073 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.378 20.849 -14.692 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.824 20.150 -13.148 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.298 23.071 -13.818 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.537 22.399 -12.777 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.222 23.457 -11.753 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.063 22.144 -10.955 1.00 0.00 H new ATOM 253 N THR B 432 -24.269 22.281 -14.457 1.00 0.00 N ATOM 254 CA THR B 432 -23.331 22.742 -15.474 1.00 0.00 C ATOM 255 C THR B 432 -21.877 22.419 -15.136 1.00 0.00 C ATOM 256 O THR B 432 -20.975 22.759 -15.899 1.00 0.00 O ATOM 257 CB THR B 432 -23.532 24.231 -15.764 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.812 24.988 -14.818 1.00 0.00 O ATOM 259 CG2 THR B 432 -25.008 24.619 -15.702 1.00 0.00 C ATOM 0 H THR B 432 -24.463 22.973 -13.733 1.00 0.00 H new ATOM 0 HA THR B 432 -23.553 22.186 -16.385 1.00 0.00 H new ATOM 0 HB THR B 432 -23.170 24.434 -16.772 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.936 25.943 -15.000 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.114 25.683 -15.913 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.566 24.045 -16.442 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.399 24.406 -14.707 1.00 0.00 H new ATOM 267 N CYS B 433 -21.652 21.767 -13.992 1.00 0.00 N ATOM 268 CA CYS B 433 -20.316 21.449 -13.512 1.00 0.00 C ATOM 269 C CYS B 433 -20.130 19.936 -13.407 1.00 0.00 C ATOM 270 O CYS B 433 -19.366 19.347 -14.171 1.00 0.00 O ATOM 271 CB CYS B 433 -20.114 22.118 -12.155 1.00 0.00 C ATOM 272 SG CYS B 433 -18.425 21.838 -11.589 1.00 0.00 S ATOM 0 H CYS B 433 -22.398 21.446 -13.375 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.572 21.822 -14.215 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.310 23.187 -12.233 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.822 21.716 -11.431 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.019 22.868 -10.908 1.00 0.00 H new ATOM 277 N GLU B 434 -20.837 19.320 -12.454 1.00 0.00 N ATOM 278 CA GLU B 434 -20.755 17.890 -12.165 1.00 0.00 C ATOM 279 C GLU B 434 -19.317 17.414 -11.923 1.00 0.00 C ATOM 280 O GLU B 434 -19.051 16.213 -11.982 1.00 0.00 O ATOM 281 CB GLU B 434 -21.445 17.089 -13.271 1.00 0.00 C ATOM 282 CG GLU B 434 -22.936 17.429 -13.299 1.00 0.00 C ATOM 283 CD GLU B 434 -23.687 16.599 -14.343 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.937 16.670 -14.337 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.015 15.901 -15.138 1.00 0.00 O ATOM 0 H GLU B 434 -21.495 19.814 -11.851 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.283 17.712 -11.228 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.992 17.317 -14.236 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.309 16.021 -13.099 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.368 17.252 -12.314 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.063 18.489 -13.517 1.00 0.00 H new ATOM 292 N ASN B 435 -18.390 18.340 -11.652 1.00 0.00 N ATOM 293 CA ASN B 435 -17.013 17.981 -11.350 1.00 0.00 C ATOM 294 C ASN B 435 -16.951 17.265 -10.002 1.00 0.00 C ATOM 295 O ASN B 435 -17.699 17.601 -9.085 1.00 0.00 O ATOM 296 CB ASN B 435 -16.149 19.241 -11.317 1.00 0.00 C ATOM 297 CG ASN B 435 -14.697 18.906 -11.001 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.085 18.074 -11.662 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.139 19.550 -9.984 1.00 0.00 N ATOM 0 H ASN B 435 -18.576 19.343 -11.637 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.635 17.312 -12.123 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.206 19.750 -12.279 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.537 19.931 -10.568 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.170 19.359 -9.730 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.679 20.236 -9.457 1.00 0.00 H new ATOM 306 N MET B 436 -16.057 16.280 -9.873 1.00 0.00 N ATOM 307 CA MET B 436 -15.864 15.600 -8.602 1.00 0.00 C ATOM 308 C MET B 436 -14.888 16.411 -7.754 1.00 0.00 C ATOM 309 O MET B 436 -13.860 16.858 -8.259 1.00 0.00 O ATOM 310 CB MET B 436 -15.342 14.184 -8.851 1.00 0.00 C ATOM 311 CG MET B 436 -15.577 13.338 -7.603 1.00 0.00 C ATOM 312 SD MET B 436 -17.331 12.999 -7.304 1.00 0.00 S ATOM 313 CE MET B 436 -17.251 12.592 -5.547 1.00 0.00 C ATOM 0 H MET B 436 -15.463 15.942 -10.630 1.00 0.00 H new ATOM 0 HA MET B 436 -16.809 15.518 -8.066 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.851 13.741 -9.707 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.279 14.212 -9.092 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.041 12.394 -7.704 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.158 13.852 -6.737 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.258 12.579 -5.130 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.794 11.611 -5.421 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.653 13.340 -5.027 1.00 0.00 H new ATOM 323 N ASN B 437 -15.198 16.596 -6.470 1.00 0.00 N ATOM 324 CA ASN B 437 -14.382 17.417 -5.589 1.00 0.00 C ATOM 325 C ASN B 437 -13.875 16.603 -4.402 1.00 0.00 C ATOM 326 O ASN B 437 -14.568 15.719 -3.895 1.00 0.00 O ATOM 327 CB ASN B 437 -15.191 18.627 -5.119 1.00 0.00 C ATOM 328 CG ASN B 437 -15.661 19.472 -6.295 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.851 20.034 -7.027 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.974 19.567 -6.477 1.00 0.00 N ATOM 0 H ASN B 437 -16.015 16.183 -6.019 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.511 17.770 -6.141 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.053 18.289 -4.544 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.582 19.237 -4.451 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.343 20.123 -7.248 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.613 19.084 -5.845 1.00 0.00 H new ATOM 337 N PHE B 438 -12.650 16.913 -3.962 1.00 0.00 N ATOM 338 CA PHE B 438 -12.031 16.239 -2.837 1.00 0.00 C ATOM 339 C PHE B 438 -12.722 16.540 -1.506 1.00 0.00 C ATOM 340 O PHE B 438 -13.376 17.571 -1.363 1.00 0.00 O ATOM 341 CB PHE B 438 -10.527 16.539 -2.793 1.00 0.00 C ATOM 342 CG PHE B 438 -9.694 15.899 -3.893 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.092 14.689 -4.490 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.505 16.515 -4.311 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.304 14.102 -5.488 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.706 15.915 -5.296 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.107 14.711 -5.886 1.00 0.00 C ATOM 0 H PHE B 438 -12.068 17.638 -4.382 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.158 15.167 -2.991 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.389 17.619 -2.840 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.138 16.210 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.009 14.211 -4.178 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.203 17.455 -3.873 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.620 13.179 -5.951 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.781 16.383 -5.599 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.494 14.252 -6.648 1.00 0.00 H new ATOM 357 N SER B 439 -12.574 15.634 -0.536 1.00 0.00 N ATOM 358 CA SER B 439 -13.306 15.700 0.725 1.00 0.00 C ATOM 359 C SER B 439 -12.976 16.959 1.521 1.00 0.00 C ATOM 360 O SER B 439 -13.809 17.430 2.295 1.00 0.00 O ATOM 361 CB SER B 439 -12.969 14.467 1.564 1.00 0.00 C ATOM 362 OG SER B 439 -11.603 14.485 1.934 1.00 0.00 O ATOM 0 H SER B 439 -11.943 14.836 -0.606 1.00 0.00 H new ATOM 0 HA SER B 439 -14.370 15.730 0.491 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.595 14.443 2.456 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.188 13.562 0.997 1.00 0.00 H new ATOM 0 HG SER B 439 -11.399 13.692 2.472 1.00 0.00 H new ATOM 368 N TRP B 440 -11.772 17.508 1.341 1.00 0.00 N ATOM 369 CA TRP B 440 -11.334 18.656 2.115 1.00 0.00 C ATOM 370 C TRP B 440 -11.774 19.985 1.499 1.00 0.00 C ATOM 371 O TRP B 440 -11.620 21.030 2.130 1.00 0.00 O ATOM 372 CB TRP B 440 -9.822 18.600 2.300 1.00 0.00 C ATOM 373 CG TRP B 440 -9.023 18.397 1.051 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.590 17.210 0.578 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.598 19.393 0.072 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.895 17.405 -0.598 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.865 18.736 -0.958 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.759 20.787 -0.049 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.297 19.428 -2.031 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.193 21.490 -1.122 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.454 20.818 -2.108 1.00 0.00 C ATOM 0 H TRP B 440 -11.088 17.171 0.664 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.817 18.606 3.091 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.497 19.528 2.770 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.589 17.792 2.994 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.761 16.253 1.048 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.457 16.657 -1.135 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.328 21.323 0.697 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.744 18.898 -2.792 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.327 22.559 -1.190 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.008 21.370 -2.922 1.00 0.00 H new ATOM 392 N ARG B 441 -12.319 19.956 0.277 1.00 0.00 N ATOM 393 CA ARG B 441 -12.857 21.154 -0.353 1.00 0.00 C ATOM 394 C ARG B 441 -14.234 21.470 0.213 1.00 0.00 C ATOM 395 O ARG B 441 -14.987 20.564 0.567 1.00 0.00 O ATOM 396 CB ARG B 441 -12.942 20.971 -1.866 1.00 0.00 C ATOM 397 CG ARG B 441 -11.542 20.902 -2.478 1.00 0.00 C ATOM 398 CD ARG B 441 -11.654 20.831 -4.001 1.00 0.00 C ATOM 399 NE ARG B 441 -10.331 20.731 -4.629 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.469 21.743 -4.737 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.781 22.954 -4.282 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.284 21.538 -5.303 1.00 0.00 N ATOM 0 H ARG B 441 -12.396 19.112 -0.291 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.187 21.987 -0.141 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.492 20.059 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.498 21.798 -2.307 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.962 21.778 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.011 20.028 -2.101 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.259 19.969 -4.284 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.169 21.717 -4.372 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.052 19.826 -5.008 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.688 23.116 -3.845 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.113 23.720 -4.371 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.039 20.611 -5.651 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.620 22.307 -5.389 1.00 0.00 H new ATOM 416 N ASN B 442 -14.563 22.759 0.290 1.00 0.00 N ATOM 417 CA ASN B 442 -15.887 23.212 0.699 1.00 0.00 C ATOM 418 C ASN B 442 -16.611 23.879 -0.468 1.00 0.00 C ATOM 419 O ASN B 442 -17.781 24.242 -0.346 1.00 0.00 O ATOM 420 CB ASN B 442 -15.764 24.167 1.887 1.00 0.00 C ATOM 421 CG ASN B 442 -15.215 23.461 3.120 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.425 22.266 3.308 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.509 24.201 3.970 1.00 0.00 N ATOM 0 H ASN B 442 -13.917 23.517 0.070 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.478 22.349 1.007 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.110 24.997 1.621 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.741 24.592 2.115 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.120 23.778 4.813 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.356 25.191 3.779 1.00 0.00 H new ATOM 430 N GLU B 443 -15.917 24.035 -1.599 1.00 0.00 N ATOM 431 CA GLU B 443 -16.480 24.632 -2.798 1.00 0.00 C ATOM 432 C GLU B 443 -15.957 23.912 -4.037 1.00 0.00 C ATOM 433 O GLU B 443 -14.925 23.245 -3.986 1.00 0.00 O ATOM 434 CB GLU B 443 -16.129 26.121 -2.868 1.00 0.00 C ATOM 435 CG GLU B 443 -16.662 26.885 -1.654 1.00 0.00 C ATOM 436 CD GLU B 443 -16.384 28.387 -1.761 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.665 28.782 -2.707 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.897 29.127 -0.890 1.00 0.00 O ATOM 0 H GLU B 443 -14.944 23.747 -1.702 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.565 24.531 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.047 26.238 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.544 26.551 -3.780 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.736 26.720 -1.563 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.201 26.494 -0.747 1.00 0.00 H new ATOM 445 N CYS B 444 -16.680 24.053 -5.149 1.00 0.00 N ATOM 446 CA CYS B 444 -16.344 23.394 -6.394 1.00 0.00 C ATOM 447 C CYS B 444 -15.008 23.908 -6.919 1.00 0.00 C ATOM 448 O CYS B 444 -14.648 25.066 -6.709 1.00 0.00 O ATOM 449 CB CYS B 444 -17.463 23.626 -7.411 1.00 0.00 C ATOM 450 SG CYS B 444 -17.080 22.721 -8.926 1.00 0.00 S ATOM 0 H CYS B 444 -17.518 24.632 -5.203 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.245 22.322 -6.224 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.417 23.291 -7.004 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.563 24.690 -7.624 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.166 22.184 -9.397 1.00 0.00 H new ATOM 455 N ASN B 445 -14.272 23.036 -7.610 1.00 0.00 N ATOM 456 CA ASN B 445 -12.950 23.365 -8.112 1.00 0.00 C ATOM 457 C ASN B 445 -13.060 23.973 -9.514 1.00 0.00 C ATOM 458 O ASN B 445 -12.041 24.228 -10.153 1.00 0.00 O ATOM 459 CB ASN B 445 -12.120 22.079 -8.139 1.00 0.00 C ATOM 460 CG ASN B 445 -10.636 22.347 -7.937 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.212 23.484 -7.751 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.840 21.288 -7.977 1.00 0.00 N ATOM 0 H ASN B 445 -14.579 22.089 -7.833 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.467 24.100 -7.468 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.475 21.404 -7.360 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.269 21.572 -9.093 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.834 21.401 -7.851 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.233 20.360 -8.134 1.00 0.00 H new ATOM 469 N GLN B 446 -14.285 24.198 -9.994 1.00 0.00 N ATOM 470 CA GLN B 446 -14.512 24.621 -11.369 1.00 0.00 C ATOM 471 C GLN B 446 -15.555 25.729 -11.462 1.00 0.00 C ATOM 472 O GLN B 446 -15.456 26.597 -12.329 1.00 0.00 O ATOM 473 CB GLN B 446 -14.994 23.409 -12.174 1.00 0.00 C ATOM 474 CG GLN B 446 -14.007 22.241 -12.113 1.00 0.00 C ATOM 475 CD GLN B 446 -12.711 22.543 -12.856 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.595 23.546 -13.555 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.722 21.663 -12.708 1.00 0.00 N ATOM 0 H GLN B 446 -15.137 24.092 -9.443 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.576 25.014 -11.766 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.962 23.084 -11.793 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.143 23.702 -13.213 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.782 22.012 -11.071 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.471 21.353 -12.542 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.855 20.841 -12.119 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.832 21.811 -13.184 1.00 0.00 H new ATOM 486 N CYS B 447 -16.554 25.707 -10.573 1.00 0.00 N ATOM 487 CA CYS B 447 -17.629 26.691 -10.587 1.00 0.00 C ATOM 488 C CYS B 447 -17.846 27.323 -9.205 1.00 0.00 C ATOM 489 O CYS B 447 -18.767 28.122 -9.031 1.00 0.00 O ATOM 490 CB CYS B 447 -18.906 26.034 -11.120 1.00 0.00 C ATOM 491 SG CYS B 447 -19.363 24.659 -10.036 1.00 0.00 S ATOM 0 H CYS B 447 -16.636 25.011 -9.832 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.349 27.509 -11.251 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.715 26.764 -11.162 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.747 25.674 -12.137 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.287 24.103 -9.564 1.00 0.00 H new ATOM 496 N LYS B 448 -16.999 26.963 -8.231 1.00 0.00 N ATOM 497 CA LYS B 448 -17.017 27.529 -6.886 1.00 0.00 C ATOM 498 C LYS B 448 -18.360 27.329 -6.179 1.00 0.00 C ATOM 499 O LYS B 448 -18.626 27.990 -5.176 1.00 0.00 O ATOM 500 CB LYS B 448 -16.623 29.009 -6.929 1.00 0.00 C ATOM 501 CG LYS B 448 -15.263 29.230 -7.599 1.00 0.00 C ATOM 502 CD LYS B 448 -14.133 28.594 -6.784 1.00 0.00 C ATOM 503 CE LYS B 448 -12.778 28.853 -7.442 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.473 30.293 -7.496 1.00 0.00 N ATOM 0 H LYS B 448 -16.273 26.259 -8.363 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.280 26.986 -6.294 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.386 29.570 -7.468 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.594 29.404 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.276 28.804 -8.602 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.078 30.299 -7.709 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.135 29.000 -5.772 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.301 27.521 -6.697 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -11.997 28.335 -6.886 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.777 28.441 -8.451 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.457 30.426 -7.673 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.019 30.735 -8.263 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.728 30.736 -6.590 1.00 0.00 H new ATOM 518 N ALA B 449 -19.210 26.431 -6.683 1.00 0.00 N ATOM 519 CA ALA B 449 -20.472 26.124 -6.027 1.00 0.00 C ATOM 520 C ALA B 449 -20.192 25.476 -4.669 1.00 0.00 C ATOM 521 O ALA B 449 -19.266 24.674 -4.558 1.00 0.00 O ATOM 522 CB ALA B 449 -21.301 25.196 -6.916 1.00 0.00 C ATOM 0 H ALA B 449 -19.043 25.907 -7.542 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.040 27.040 -5.865 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.246 24.968 -6.423 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.499 25.686 -7.869 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.750 24.272 -7.091 1.00 0.00 H new ATOM 528 N PRO B 450 -20.973 25.809 -3.634 1.00 0.00 N ATOM 529 CA PRO B 450 -20.756 25.317 -2.288 1.00 0.00 C ATOM 530 C PRO B 450 -21.070 23.823 -2.194 1.00 0.00 C ATOM 531 O PRO B 450 -21.931 23.318 -2.912 1.00 0.00 O ATOM 532 CB PRO B 450 -21.689 26.136 -1.398 1.00 0.00 C ATOM 533 CG PRO B 450 -22.813 26.562 -2.342 1.00 0.00 C ATOM 534 CD PRO B 450 -22.119 26.695 -3.695 1.00 0.00 C ATOM 0 HA PRO B 450 -19.716 25.426 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.069 25.544 -0.565 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.178 26.998 -0.969 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.612 25.821 -2.373 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.263 27.504 -2.029 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.788 26.415 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.810 27.724 -3.877 1.00 0.00 H new ATOM 542 N LYS B 451 -20.367 23.117 -1.301 1.00 0.00 N ATOM 543 CA LYS B 451 -20.654 21.720 -1.002 1.00 0.00 C ATOM 544 C LYS B 451 -22.014 21.594 -0.301 1.00 0.00 C ATOM 545 O LYS B 451 -22.878 20.859 -0.783 1.00 0.00 O ATOM 546 CB LYS B 451 -19.511 21.125 -0.172 1.00 0.00 C ATOM 547 CG LYS B 451 -19.821 19.700 0.296 1.00 0.00 C ATOM 548 CD LYS B 451 -19.128 19.406 1.630 1.00 0.00 C ATOM 549 CE LYS B 451 -17.651 19.787 1.548 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.943 19.484 2.802 1.00 0.00 N ATOM 0 H LYS B 451 -19.586 23.502 -0.769 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.720 21.149 -1.928 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.597 21.121 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.325 21.759 0.695 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.898 19.574 0.404 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.490 18.984 -0.457 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.612 19.965 2.431 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.226 18.348 1.875 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.181 19.249 0.725 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.561 20.850 1.326 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.390 20.314 3.098 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.634 19.247 3.542 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.304 18.677 2.654 1.00 0.00 H new ATOM 564 N PRO B 452 -22.233 22.297 0.823 1.00 0.00 N ATOM 565 CA PRO B 452 -23.538 22.393 1.454 1.00 0.00 C ATOM 566 C PRO B 452 -24.497 23.203 0.582 1.00 0.00 C ATOM 567 O PRO B 452 -24.124 23.700 -0.478 1.00 0.00 O ATOM 568 CB PRO B 452 -23.302 23.094 2.795 1.00 0.00 C ATOM 569 CG PRO B 452 -22.033 23.910 2.559 1.00 0.00 C ATOM 570 CD PRO B 452 -21.240 23.049 1.578 1.00 0.00 C ATOM 0 HA PRO B 452 -23.991 21.411 1.592 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.143 23.732 3.067 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.172 22.376 3.605 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.258 24.892 2.142 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.483 24.075 3.485 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.631 23.667 0.918 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.560 22.380 2.105 1.00 0.00 H new