USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=8 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= 0.121 K(o=0.25,f=-0.88) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -128:sc= 0.127 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -179:sc= -1.99! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.317 K(o=-1.8,f=-10!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.554! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0466 K(o=-1.8,f=-4) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.38 K(o=-1.8,f=-4.5) USER MOD Set 2.6: B 444 CYS SG : rot 136:sc= 1.63! USER MOD Set 2.7: B 447 CYS SG : rot -31:sc= -1.24! 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 166:sc= 0 (180deg=-0.268) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.044 K(o=-0.044,f=-1.2) USER MOD Single : B 446 GLN : amide:sc= -0.0357 K(o=-0.036,f=-1.5) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.127 14.623 -2.449 1.00 0.00 N ATOM 156 CA TRP B 426 -18.453 15.100 -2.806 1.00 0.00 C ATOM 157 C TRP B 426 -18.462 15.658 -4.225 1.00 0.00 C ATOM 158 O TRP B 426 -17.463 16.205 -4.690 1.00 0.00 O ATOM 159 CB TRP B 426 -18.889 16.151 -1.789 1.00 0.00 C ATOM 160 CG TRP B 426 -18.038 17.381 -1.731 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.908 17.521 -1.005 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.190 18.636 -2.458 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.377 18.777 -1.199 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.125 19.509 -2.094 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.146 19.140 -3.355 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.016 20.807 -2.602 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.047 20.439 -3.874 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.986 21.273 -3.498 1.00 0.00 C ATOM 0 HA TRP B 426 -19.161 14.271 -2.785 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.913 16.449 -2.016 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.902 15.692 -0.800 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.483 16.760 -0.367 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.535 19.122 -0.738 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.975 18.514 -3.651 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.194 21.442 -2.307 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.793 20.798 -4.567 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.916 22.274 -3.898 1.00 0.00 H new ATOM 179 N LYS B 427 -19.599 15.519 -4.916 1.00 0.00 N ATOM 180 CA LYS B 427 -19.729 15.966 -6.297 1.00 0.00 C ATOM 181 C LYS B 427 -20.361 17.354 -6.347 1.00 0.00 C ATOM 182 O LYS B 427 -21.194 17.690 -5.509 1.00 0.00 O ATOM 183 CB LYS B 427 -20.579 14.964 -7.081 1.00 0.00 C ATOM 184 CG LYS B 427 -20.338 15.135 -8.583 1.00 0.00 C ATOM 185 CD LYS B 427 -21.421 14.420 -9.389 1.00 0.00 C ATOM 186 CE LYS B 427 -22.751 15.168 -9.253 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.823 14.491 -10.002 1.00 0.00 N ATOM 0 H LYS B 427 -20.445 15.097 -4.533 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.739 16.024 -6.749 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.329 13.947 -6.778 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.635 15.114 -6.854 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.329 16.195 -8.837 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.358 14.736 -8.847 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.130 14.366 -10.438 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.532 13.395 -9.036 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.027 15.236 -8.201 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.636 16.188 -9.619 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.711 15.020 -9.891 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.569 14.448 -11.010 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.947 13.526 -9.635 1.00 0.00 H new ATOM 201 N CYS B 428 -19.965 18.160 -7.333 1.00 0.00 N ATOM 202 CA CYS B 428 -20.486 19.499 -7.505 1.00 0.00 C ATOM 203 C CYS B 428 -21.996 19.446 -7.767 1.00 0.00 C ATOM 204 O CYS B 428 -22.443 18.697 -8.637 1.00 0.00 O ATOM 205 CB CYS B 428 -19.741 20.162 -8.663 1.00 0.00 C ATOM 206 SG CYS B 428 -20.238 21.896 -8.778 1.00 0.00 S ATOM 0 H CYS B 428 -19.272 17.893 -8.032 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.333 20.087 -6.600 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.665 20.090 -8.507 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.963 19.645 -9.597 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.622 22.459 -9.775 1.00 0.00 H new ATOM 211 N PRO B 429 -22.786 20.235 -7.022 1.00 0.00 N ATOM 212 CA PRO B 429 -24.232 20.262 -7.143 1.00 0.00 C ATOM 213 C PRO B 429 -24.677 20.998 -8.406 1.00 0.00 C ATOM 214 O PRO B 429 -25.841 20.903 -8.796 1.00 0.00 O ATOM 215 CB PRO B 429 -24.721 20.994 -5.894 1.00 0.00 C ATOM 216 CG PRO B 429 -23.561 21.927 -5.551 1.00 0.00 C ATOM 217 CD PRO B 429 -22.330 21.141 -5.988 1.00 0.00 C ATOM 0 HA PRO B 429 -24.643 19.256 -7.222 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.639 21.549 -6.088 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.933 20.301 -5.080 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.640 22.876 -6.081 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.533 22.157 -4.486 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.555 21.807 -6.366 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.899 20.593 -5.150 1.00 0.00 H new ATOM 225 N ASN B 430 -23.767 21.734 -9.051 1.00 0.00 N ATOM 226 CA ASN B 430 -24.090 22.478 -10.255 1.00 0.00 C ATOM 227 C ASN B 430 -24.304 21.484 -11.402 1.00 0.00 C ATOM 228 O ASN B 430 -23.415 20.676 -11.675 1.00 0.00 O ATOM 229 CB ASN B 430 -22.924 23.421 -10.575 1.00 0.00 C ATOM 230 CG ASN B 430 -23.373 24.792 -11.054 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.550 25.022 -11.313 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.423 25.712 -11.178 1.00 0.00 N ATOM 0 H ASN B 430 -22.797 21.826 -8.751 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.998 23.066 -10.118 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.307 23.539 -9.685 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.296 22.964 -11.340 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.661 26.651 -11.499 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.456 25.480 -10.952 1.00 0.00 H new ATOM 239 N PRO B 431 -25.462 21.524 -12.078 1.00 0.00 N ATOM 240 CA PRO B 431 -25.748 20.636 -13.192 1.00 0.00 C ATOM 241 C PRO B 431 -24.860 20.968 -14.393 1.00 0.00 C ATOM 242 O PRO B 431 -24.719 20.149 -15.301 1.00 0.00 O ATOM 243 CB PRO B 431 -27.227 20.858 -13.516 1.00 0.00 C ATOM 244 CG PRO B 431 -27.510 22.271 -13.001 1.00 0.00 C ATOM 245 CD PRO B 431 -26.566 22.423 -11.812 1.00 0.00 C ATOM 0 HA PRO B 431 -25.545 19.594 -12.946 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.418 20.777 -14.586 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.859 20.119 -13.023 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.313 23.022 -13.766 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.552 22.386 -12.702 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.220 23.452 -11.715 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.066 22.165 -10.878 1.00 0.00 H new ATOM 253 N THR B 432 -24.265 22.164 -14.393 1.00 0.00 N ATOM 254 CA THR B 432 -23.323 22.583 -15.425 1.00 0.00 C ATOM 255 C THR B 432 -21.874 22.239 -15.089 1.00 0.00 C ATOM 256 O THR B 432 -20.972 22.526 -15.874 1.00 0.00 O ATOM 257 CB THR B 432 -23.494 24.075 -15.753 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.768 24.842 -14.819 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.965 24.490 -15.708 1.00 0.00 C ATOM 0 H THR B 432 -24.426 22.869 -13.673 1.00 0.00 H new ATOM 0 HA THR B 432 -23.564 22.009 -16.320 1.00 0.00 H new ATOM 0 HB THR B 432 -23.120 24.248 -16.762 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.873 25.794 -15.026 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.051 25.551 -15.944 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.530 23.909 -16.437 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.364 24.307 -14.710 1.00 0.00 H new ATOM 267 N CYS B 433 -21.652 21.623 -13.921 1.00 0.00 N ATOM 268 CA CYS B 433 -20.318 21.305 -13.439 1.00 0.00 C ATOM 269 C CYS B 433 -20.158 19.796 -13.267 1.00 0.00 C ATOM 270 O CYS B 433 -19.412 19.160 -14.007 1.00 0.00 O ATOM 271 CB CYS B 433 -20.098 22.027 -12.110 1.00 0.00 C ATOM 272 SG CYS B 433 -18.409 21.740 -11.545 1.00 0.00 S ATOM 0 H CYS B 433 -22.399 21.334 -13.289 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.573 21.636 -14.163 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.276 23.096 -12.230 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.808 21.667 -11.366 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.996 22.772 -10.871 1.00 0.00 H new ATOM 277 N GLU B 434 -20.868 19.234 -12.282 1.00 0.00 N ATOM 278 CA GLU B 434 -20.799 17.816 -11.936 1.00 0.00 C ATOM 279 C GLU B 434 -19.362 17.330 -11.699 1.00 0.00 C ATOM 280 O GLU B 434 -19.105 16.126 -11.719 1.00 0.00 O ATOM 281 CB GLU B 434 -21.524 16.981 -12.996 1.00 0.00 C ATOM 282 CG GLU B 434 -23.010 17.348 -13.028 1.00 0.00 C ATOM 283 CD GLU B 434 -23.794 16.467 -14.002 1.00 0.00 C ATOM 284 OE1 GLU B 434 -25.042 16.580 -13.996 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.147 15.689 -14.740 1.00 0.00 O ATOM 0 H GLU B 434 -21.515 19.762 -11.696 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.310 17.682 -10.983 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -21.077 17.154 -13.975 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.408 15.920 -12.776 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.431 17.247 -12.028 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.120 18.394 -13.315 1.00 0.00 H new ATOM 292 N ASN B 435 -18.420 18.254 -11.472 1.00 0.00 N ATOM 293 CA ASN B 435 -17.043 17.894 -11.170 1.00 0.00 C ATOM 294 C ASN B 435 -16.975 17.224 -9.802 1.00 0.00 C ATOM 295 O ASN B 435 -17.730 17.576 -8.897 1.00 0.00 O ATOM 296 CB ASN B 435 -16.173 19.151 -11.184 1.00 0.00 C ATOM 297 CG ASN B 435 -14.725 18.829 -10.836 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.126 17.933 -11.424 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.163 19.561 -9.882 1.00 0.00 N ATOM 0 H ASN B 435 -18.595 19.259 -11.494 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.675 17.197 -11.923 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.217 19.615 -12.169 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.567 19.876 -10.472 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.195 19.389 -9.611 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.699 20.296 -9.420 1.00 0.00 H new ATOM 306 N MET B 436 -16.073 16.255 -9.643 1.00 0.00 N ATOM 307 CA MET B 436 -15.880 15.603 -8.361 1.00 0.00 C ATOM 308 C MET B 436 -14.894 16.425 -7.529 1.00 0.00 C ATOM 309 O MET B 436 -13.896 16.908 -8.060 1.00 0.00 O ATOM 310 CB MET B 436 -15.367 14.181 -8.578 1.00 0.00 C ATOM 311 CG MET B 436 -15.637 13.351 -7.327 1.00 0.00 C ATOM 312 SD MET B 436 -17.399 13.016 -7.081 1.00 0.00 S ATOM 313 CE MET B 436 -17.368 12.565 -5.332 1.00 0.00 C ATOM 0 H MET B 436 -15.469 15.909 -10.389 1.00 0.00 H new ATOM 0 HA MET B 436 -16.826 15.541 -7.823 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.860 13.732 -9.440 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.299 14.197 -8.794 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.098 12.406 -7.399 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.246 13.876 -6.456 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.384 12.566 -4.938 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.936 11.570 -5.220 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.765 13.286 -4.781 1.00 0.00 H new ATOM 323 N ASN B 437 -15.168 16.584 -6.232 1.00 0.00 N ATOM 324 CA ASN B 437 -14.352 17.418 -5.358 1.00 0.00 C ATOM 325 C ASN B 437 -13.848 16.619 -4.159 1.00 0.00 C ATOM 326 O ASN B 437 -14.543 15.732 -3.656 1.00 0.00 O ATOM 327 CB ASN B 437 -15.164 18.639 -4.916 1.00 0.00 C ATOM 328 CG ASN B 437 -15.622 19.461 -6.112 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.806 20.040 -6.824 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.930 19.509 -6.337 1.00 0.00 N ATOM 0 H ASN B 437 -15.958 16.140 -5.764 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.475 17.762 -5.906 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.032 18.313 -4.342 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.560 19.260 -4.255 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.292 20.042 -7.127 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.572 19.012 -5.719 1.00 0.00 H new ATOM 337 N PHE B 438 -12.632 16.937 -3.706 1.00 0.00 N ATOM 338 CA PHE B 438 -12.024 16.271 -2.570 1.00 0.00 C ATOM 339 C PHE B 438 -12.733 16.607 -1.254 1.00 0.00 C ATOM 340 O PHE B 438 -13.428 17.617 -1.162 1.00 0.00 O ATOM 341 CB PHE B 438 -10.525 16.577 -2.502 1.00 0.00 C ATOM 342 CG PHE B 438 -9.698 16.019 -3.646 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.552 16.711 -4.072 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.050 14.816 -4.279 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.747 16.188 -5.091 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.251 14.301 -5.314 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.095 14.986 -5.716 1.00 0.00 C ATOM 0 H PHE B 438 -12.049 17.663 -4.122 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.142 15.197 -2.717 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.392 17.659 -2.473 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.132 16.182 -1.565 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.291 17.652 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -10.938 14.285 -3.969 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.854 16.714 -5.396 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.527 13.377 -5.800 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.476 14.587 -6.506 1.00 0.00 H new ATOM 357 N SER B 439 -12.558 15.758 -0.239 1.00 0.00 N ATOM 358 CA SER B 439 -13.301 15.862 1.011 1.00 0.00 C ATOM 359 C SER B 439 -13.015 17.171 1.747 1.00 0.00 C ATOM 360 O SER B 439 -13.889 17.693 2.436 1.00 0.00 O ATOM 361 CB SER B 439 -12.938 14.669 1.899 1.00 0.00 C ATOM 362 OG SER B 439 -13.607 14.768 3.139 1.00 0.00 O ATOM 0 H SER B 439 -11.897 14.981 -0.264 1.00 0.00 H new ATOM 0 HA SER B 439 -14.366 15.856 0.778 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.212 13.739 1.402 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.860 14.639 2.059 1.00 0.00 H new ATOM 0 HG SER B 439 -13.371 14.000 3.700 1.00 0.00 H new ATOM 368 N TRP B 440 -11.796 17.706 1.606 1.00 0.00 N ATOM 369 CA TRP B 440 -11.403 18.904 2.334 1.00 0.00 C ATOM 370 C TRP B 440 -11.893 20.191 1.670 1.00 0.00 C ATOM 371 O TRP B 440 -11.824 21.256 2.281 1.00 0.00 O ATOM 372 CB TRP B 440 -9.884 18.929 2.508 1.00 0.00 C ATOM 373 CG TRP B 440 -9.092 18.654 1.272 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.660 17.437 0.874 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.676 19.582 0.226 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.964 17.555 -0.307 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.939 18.860 -0.753 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.826 20.965 0.017 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.352 19.479 -1.862 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.249 21.593 -1.100 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.506 20.857 -2.035 1.00 0.00 C ATOM 0 H TRP B 440 -11.073 17.326 0.996 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.883 18.862 3.312 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.596 19.907 2.893 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.610 18.194 3.265 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.835 16.512 1.403 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.522 16.775 -0.792 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.392 21.552 0.725 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.787 18.899 -2.576 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.379 22.656 -1.240 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.056 21.352 -2.883 1.00 0.00 H new ATOM 392 N ARG B 441 -12.384 20.108 0.430 1.00 0.00 N ATOM 393 CA ARG B 441 -12.918 21.276 -0.258 1.00 0.00 C ATOM 394 C ARG B 441 -14.302 21.622 0.275 1.00 0.00 C ATOM 395 O ARG B 441 -15.063 20.728 0.639 1.00 0.00 O ATOM 396 CB ARG B 441 -12.984 21.029 -1.767 1.00 0.00 C ATOM 397 CG ARG B 441 -11.582 20.972 -2.367 1.00 0.00 C ATOM 398 CD ARG B 441 -11.690 20.908 -3.890 1.00 0.00 C ATOM 399 NE ARG B 441 -10.367 20.842 -4.519 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.530 21.875 -4.630 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.878 23.084 -4.193 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.334 21.699 -5.184 1.00 0.00 N ATOM 0 H ARG B 441 -12.421 19.245 -0.112 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.249 22.116 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.508 20.094 -1.965 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.558 21.823 -2.246 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.009 21.850 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.048 20.099 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.275 20.035 -4.178 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.225 21.785 -4.255 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.066 19.944 -4.898 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.794 23.228 -3.768 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.229 23.865 -4.284 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.059 20.777 -5.522 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.691 22.486 -5.271 1.00 0.00 H new ATOM 416 N ASN B 442 -14.619 22.915 0.318 1.00 0.00 N ATOM 417 CA ASN B 442 -15.944 23.390 0.691 1.00 0.00 C ATOM 418 C ASN B 442 -16.642 24.028 -0.508 1.00 0.00 C ATOM 419 O ASN B 442 -17.811 24.398 -0.417 1.00 0.00 O ATOM 420 CB ASN B 442 -15.826 24.377 1.854 1.00 0.00 C ATOM 421 CG ASN B 442 -15.300 23.706 3.116 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.558 22.533 3.362 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.555 24.455 3.925 1.00 0.00 N ATOM 0 H ASN B 442 -13.961 23.661 0.094 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.552 22.545 1.014 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.160 25.193 1.572 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.802 24.818 2.057 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.177 24.057 4.784 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.362 25.428 3.686 1.00 0.00 H new ATOM 430 N GLU B 443 -15.922 24.159 -1.629 1.00 0.00 N ATOM 431 CA GLU B 443 -16.462 24.731 -2.852 1.00 0.00 C ATOM 432 C GLU B 443 -15.931 23.970 -4.063 1.00 0.00 C ATOM 433 O GLU B 443 -14.910 23.288 -3.979 1.00 0.00 O ATOM 434 CB GLU B 443 -16.089 26.213 -2.955 1.00 0.00 C ATOM 435 CG GLU B 443 -16.643 27.016 -1.773 1.00 0.00 C ATOM 436 CD GLU B 443 -16.356 28.512 -1.919 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.637 28.882 -2.874 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.863 29.275 -1.065 1.00 0.00 O ATOM 0 H GLU B 443 -14.947 23.868 -1.706 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.548 24.646 -2.829 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.004 26.315 -2.988 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.476 26.623 -3.888 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.719 26.858 -1.698 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.202 26.650 -0.846 1.00 0.00 H new ATOM 445 N CYS B 444 -16.631 24.097 -5.189 1.00 0.00 N ATOM 446 CA CYS B 444 -16.284 23.415 -6.418 1.00 0.00 C ATOM 447 C CYS B 444 -14.944 23.921 -6.944 1.00 0.00 C ATOM 448 O CYS B 444 -14.570 25.070 -6.708 1.00 0.00 O ATOM 449 CB CYS B 444 -17.395 23.635 -7.446 1.00 0.00 C ATOM 450 SG CYS B 444 -17.021 22.693 -8.942 1.00 0.00 S ATOM 0 H CYS B 444 -17.462 24.684 -5.266 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.185 22.346 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.354 23.320 -7.035 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.482 24.695 -7.683 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.098 22.097 -9.360 1.00 0.00 H new ATOM 455 N ASN B 445 -14.229 23.057 -7.664 1.00 0.00 N ATOM 456 CA ASN B 445 -12.917 23.374 -8.191 1.00 0.00 C ATOM 457 C ASN B 445 -13.037 23.940 -9.606 1.00 0.00 C ATOM 458 O ASN B 445 -12.030 24.189 -10.265 1.00 0.00 O ATOM 459 CB ASN B 445 -12.084 22.092 -8.193 1.00 0.00 C ATOM 460 CG ASN B 445 -10.592 22.366 -8.048 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.139 23.507 -8.129 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.819 21.307 -7.835 1.00 0.00 N ATOM 0 H ASN B 445 -14.551 22.117 -7.895 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.434 24.130 -7.572 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.413 21.448 -7.378 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.262 21.548 -9.121 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.811 21.424 -7.732 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.233 20.377 -7.774 1.00 0.00 H new ATOM 469 N GLN B 446 -14.273 24.142 -10.084 1.00 0.00 N ATOM 470 CA GLN B 446 -14.505 24.538 -11.464 1.00 0.00 C ATOM 471 C GLN B 446 -15.550 25.648 -11.573 1.00 0.00 C ATOM 472 O GLN B 446 -15.446 26.500 -12.452 1.00 0.00 O ATOM 473 CB GLN B 446 -14.986 23.319 -12.249 1.00 0.00 C ATOM 474 CG GLN B 446 -14.001 22.150 -12.154 1.00 0.00 C ATOM 475 CD GLN B 446 -12.693 22.431 -12.887 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.569 23.411 -13.615 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.706 21.562 -12.696 1.00 0.00 N ATOM 0 H GLN B 446 -15.122 24.036 -9.529 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.569 24.922 -11.870 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.959 23.005 -11.871 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.124 23.593 -13.295 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.789 21.941 -11.105 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.463 21.255 -12.570 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.845 20.758 -12.083 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.809 21.699 -13.162 1.00 0.00 H new ATOM 486 N CYS B 447 -16.548 25.636 -10.685 1.00 0.00 N ATOM 487 CA CYS B 447 -17.620 26.622 -10.708 1.00 0.00 C ATOM 488 C CYS B 447 -17.814 27.288 -9.339 1.00 0.00 C ATOM 489 O CYS B 447 -18.729 28.095 -9.171 1.00 0.00 O ATOM 490 CB CYS B 447 -18.905 25.951 -11.196 1.00 0.00 C ATOM 491 SG CYS B 447 -19.341 24.602 -10.068 1.00 0.00 S ATOM 0 H CYS B 447 -16.631 24.947 -9.938 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.350 27.421 -11.398 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.715 26.679 -11.241 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.767 25.566 -12.206 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.257 24.088 -9.566 1.00 0.00 H new ATOM 496 N LYS B 448 -16.950 26.949 -8.371 1.00 0.00 N ATOM 497 CA LYS B 448 -16.952 27.541 -7.033 1.00 0.00 C ATOM 498 C LYS B 448 -18.285 27.355 -6.301 1.00 0.00 C ATOM 499 O LYS B 448 -18.530 28.032 -5.303 1.00 0.00 O ATOM 500 CB LYS B 448 -16.555 29.019 -7.113 1.00 0.00 C ATOM 501 CG LYS B 448 -15.229 29.234 -7.846 1.00 0.00 C ATOM 502 CD LYS B 448 -14.076 28.561 -7.106 1.00 0.00 C ATOM 503 CE LYS B 448 -12.763 28.866 -7.823 1.00 0.00 C ATOM 504 NZ LYS B 448 -11.620 28.237 -7.136 1.00 0.00 N ATOM 0 H LYS B 448 -16.222 26.246 -8.501 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.210 27.008 -6.438 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.342 29.576 -7.622 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.478 29.426 -6.105 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.300 28.833 -8.857 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.031 30.302 -7.940 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.032 28.918 -6.077 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.237 27.484 -7.063 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.815 28.507 -8.851 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.613 29.945 -7.870 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -10.742 28.462 -7.646 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -11.558 28.599 -6.163 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -11.753 27.206 -7.114 1.00 0.00 H new ATOM 518 N ALA B 449 -19.148 26.456 -6.783 1.00 0.00 N ATOM 519 CA ALA B 449 -20.407 26.175 -6.111 1.00 0.00 C ATOM 520 C ALA B 449 -20.125 25.541 -4.747 1.00 0.00 C ATOM 521 O ALA B 449 -19.213 24.726 -4.629 1.00 0.00 O ATOM 522 CB ALA B 449 -21.255 25.245 -6.974 1.00 0.00 C ATOM 0 H ALA B 449 -18.993 25.915 -7.634 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.959 27.103 -5.959 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.197 25.037 -6.467 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.457 25.722 -7.933 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.718 24.311 -7.139 1.00 0.00 H new ATOM 528 N PRO B 450 -20.893 25.904 -3.710 1.00 0.00 N ATOM 529 CA PRO B 450 -20.675 25.425 -2.356 1.00 0.00 C ATOM 530 C PRO B 450 -21.015 23.943 -2.242 1.00 0.00 C ATOM 531 O PRO B 450 -21.882 23.443 -2.957 1.00 0.00 O ATOM 532 CB PRO B 450 -21.588 26.275 -1.477 1.00 0.00 C ATOM 533 CG PRO B 450 -22.709 26.715 -2.420 1.00 0.00 C ATOM 534 CD PRO B 450 -22.022 26.808 -3.782 1.00 0.00 C ATOM 0 HA PRO B 450 -19.632 25.517 -2.054 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -21.977 25.702 -0.635 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.057 27.132 -1.062 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.527 25.995 -2.433 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.132 27.673 -2.119 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.702 26.523 -4.585 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.696 27.827 -3.988 1.00 0.00 H new ATOM 542 N LYS B 451 -20.331 23.242 -1.333 1.00 0.00 N ATOM 543 CA LYS B 451 -20.633 21.850 -1.020 1.00 0.00 C ATOM 544 C LYS B 451 -22.012 21.736 -0.358 1.00 0.00 C ATOM 545 O LYS B 451 -22.855 20.988 -0.853 1.00 0.00 O ATOM 546 CB LYS B 451 -19.515 21.269 -0.147 1.00 0.00 C ATOM 547 CG LYS B 451 -19.843 19.857 0.347 1.00 0.00 C ATOM 548 CD LYS B 451 -19.169 19.589 1.696 1.00 0.00 C ATOM 549 CE LYS B 451 -17.691 19.958 1.631 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.011 19.689 2.910 1.00 0.00 N ATOM 0 H LYS B 451 -19.554 23.627 -0.796 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.677 21.265 -1.939 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.586 21.246 -0.717 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.348 21.922 0.709 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.922 19.741 0.444 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.508 19.122 -0.385 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.661 20.168 2.478 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.277 18.537 1.962 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.208 19.392 0.835 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.589 21.013 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.500 20.541 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.715 19.429 3.630 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.337 18.906 2.787 1.00 0.00 H new ATOM 564 N PRO B 452 -22.263 22.457 0.749 1.00 0.00 N ATOM 565 CA PRO B 452 -23.586 22.556 1.337 1.00 0.00 C ATOM 566 C PRO B 452 -24.529 23.331 0.416 1.00 0.00 C ATOM 567 O PRO B 452 -24.095 23.932 -0.567 1.00 0.00 O ATOM 568 CB PRO B 452 -23.396 23.290 2.664 1.00 0.00 C ATOM 569 CG PRO B 452 -22.117 24.098 2.463 1.00 0.00 C ATOM 570 CD PRO B 452 -21.299 23.225 1.521 1.00 0.00 C ATOM 0 HA PRO B 452 -24.034 21.574 1.486 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.245 23.936 2.887 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.300 22.592 3.495 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.323 25.076 2.029 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.597 24.271 3.405 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.673 23.834 0.869 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.632 22.567 2.079 1.00 0.00 H new