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= 0.317 K(o=0.66,f=-1.5) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -133:sc= 0.34 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot 174:sc= -2.52! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.437 K(o=-2.5,f=-10!) USER MOD Set 2.3: B 433 CYS SG : rot 155:sc= -0.627! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.302 K(o=-2.5,f=-4.4) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.476 K(o=-2.5,f=-6.7!) USER MOD Set 2.6: B 444 CYS SG : rot 129:sc= 1.11! USER MOD Set 2.7: B 447 CYS SG : rot -32:sc= -0.807! 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 -172:sc= -0.953 (180deg=-1.13) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.101 K(o=-0.1,f=-2.3!) USER MOD Single : B 446 GLN : amide:sc= -0.0223 K(o=-0.022,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ 166:sc= -0.0144 (180deg=-0.23) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.186 14.757 -2.530 1.00 0.00 N ATOM 156 CA TRP B 426 -18.501 15.247 -2.903 1.00 0.00 C ATOM 157 C TRP B 426 -18.482 15.820 -4.315 1.00 0.00 C ATOM 158 O TRP B 426 -17.548 16.521 -4.700 1.00 0.00 O ATOM 159 CB TRP B 426 -18.948 16.297 -1.885 1.00 0.00 C ATOM 160 CG TRP B 426 -18.094 17.524 -1.801 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.964 17.646 -1.076 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.249 18.796 -2.504 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.426 18.904 -1.251 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.181 19.659 -2.123 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.205 19.328 -3.387 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.067 20.969 -2.596 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.099 20.640 -3.872 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.037 21.462 -3.473 1.00 0.00 C ATOM 0 HA TRP B 426 -19.213 14.422 -2.898 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.966 16.601 -2.127 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.980 15.831 -0.900 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.542 16.873 -0.451 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.577 19.234 -0.793 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.038 18.714 -3.698 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.240 21.592 -2.288 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.842 21.019 -4.558 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.968 22.475 -3.842 1.00 0.00 H new ATOM 179 N LYS B 427 -19.521 15.514 -5.091 1.00 0.00 N ATOM 180 CA LYS B 427 -19.635 15.990 -6.459 1.00 0.00 C ATOM 181 C LYS B 427 -20.313 17.357 -6.466 1.00 0.00 C ATOM 182 O LYS B 427 -21.186 17.623 -5.639 1.00 0.00 O ATOM 183 CB LYS B 427 -20.419 14.971 -7.284 1.00 0.00 C ATOM 184 CG LYS B 427 -20.379 15.326 -8.774 1.00 0.00 C ATOM 185 CD LYS B 427 -21.473 14.572 -9.532 1.00 0.00 C ATOM 186 CE LYS B 427 -22.836 15.175 -9.199 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.924 14.475 -9.912 1.00 0.00 N ATOM 0 H LYS B 427 -20.301 14.932 -4.786 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.647 16.101 -6.905 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.001 13.976 -7.132 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.453 14.938 -6.942 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.513 16.400 -8.902 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.402 15.075 -9.188 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.291 14.629 -10.605 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.455 13.516 -9.261 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.008 15.118 -8.124 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.844 16.231 -9.468 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.836 14.908 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.772 14.551 -10.938 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.931 13.472 -9.636 1.00 0.00 H new ATOM 201 N CYS B 428 -19.915 18.220 -7.399 1.00 0.00 N ATOM 202 CA CYS B 428 -20.480 19.549 -7.528 1.00 0.00 C ATOM 203 C CYS B 428 -21.989 19.462 -7.786 1.00 0.00 C ATOM 204 O CYS B 428 -22.420 18.698 -8.652 1.00 0.00 O ATOM 205 CB CYS B 428 -19.763 20.267 -8.668 1.00 0.00 C ATOM 206 SG CYS B 428 -20.289 21.992 -8.705 1.00 0.00 S ATOM 0 H CYS B 428 -19.190 18.011 -8.085 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.341 20.111 -6.605 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.683 20.206 -8.530 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.991 19.784 -9.618 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.587 22.641 -9.586 1.00 0.00 H new ATOM 211 N PRO B 429 -22.799 20.232 -7.042 1.00 0.00 N ATOM 212 CA PRO B 429 -24.243 20.238 -7.177 1.00 0.00 C ATOM 213 C PRO B 429 -24.679 20.928 -8.470 1.00 0.00 C ATOM 214 O PRO B 429 -25.834 20.792 -8.877 1.00 0.00 O ATOM 215 CB PRO B 429 -24.757 21.000 -5.955 1.00 0.00 C ATOM 216 CG PRO B 429 -23.599 21.931 -5.589 1.00 0.00 C ATOM 217 CD PRO B 429 -22.359 21.144 -6.003 1.00 0.00 C ATOM 0 HA PRO B 429 -24.644 19.226 -7.227 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.663 21.561 -6.186 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.000 20.324 -5.136 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.666 22.881 -6.119 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.591 22.160 -4.523 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.578 21.809 -6.372 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.940 20.600 -5.156 1.00 0.00 H new ATOM 225 N ASN B 430 -23.771 21.666 -9.114 1.00 0.00 N ATOM 226 CA ASN B 430 -24.081 22.361 -10.351 1.00 0.00 C ATOM 227 C ASN B 430 -24.238 21.320 -11.465 1.00 0.00 C ATOM 228 O ASN B 430 -23.325 20.525 -11.683 1.00 0.00 O ATOM 229 CB ASN B 430 -22.925 23.321 -10.668 1.00 0.00 C ATOM 230 CG ASN B 430 -23.384 24.637 -11.276 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.542 24.801 -11.645 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.465 25.589 -11.379 1.00 0.00 N ATOM 0 H ASN B 430 -22.812 21.794 -8.791 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.006 22.931 -10.264 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.371 23.526 -9.752 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.235 22.832 -11.356 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.712 26.495 -11.776 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.512 25.414 -11.061 1.00 0.00 H new ATOM 239 N PRO B 431 -25.373 21.307 -12.179 1.00 0.00 N ATOM 240 CA PRO B 431 -25.602 20.380 -13.274 1.00 0.00 C ATOM 241 C PRO B 431 -24.665 20.676 -14.446 1.00 0.00 C ATOM 242 O PRO B 431 -24.474 19.832 -15.321 1.00 0.00 O ATOM 243 CB PRO B 431 -27.067 20.575 -13.672 1.00 0.00 C ATOM 244 CG PRO B 431 -27.396 21.996 -13.209 1.00 0.00 C ATOM 245 CD PRO B 431 -26.507 22.187 -11.980 1.00 0.00 C ATOM 0 HA PRO B 431 -25.401 19.349 -12.981 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.206 20.464 -14.747 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.712 19.840 -13.190 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.175 22.731 -13.983 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.452 22.103 -12.961 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.186 23.224 -11.886 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.043 21.935 -11.065 1.00 0.00 H new ATOM 253 N THR B 432 -24.075 21.875 -14.460 1.00 0.00 N ATOM 254 CA THR B 432 -23.103 22.271 -15.472 1.00 0.00 C ATOM 255 C THR B 432 -21.665 21.951 -15.070 1.00 0.00 C ATOM 256 O THR B 432 -20.735 22.198 -15.844 1.00 0.00 O ATOM 257 CB THR B 432 -23.272 23.746 -15.852 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.571 24.553 -14.935 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.744 24.158 -15.863 1.00 0.00 C ATOM 0 H THR B 432 -24.262 22.598 -13.765 1.00 0.00 H new ATOM 0 HA THR B 432 -23.309 21.670 -16.358 1.00 0.00 H new ATOM 0 HB THR B 432 -22.872 23.881 -16.857 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.678 25.496 -15.180 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.825 25.210 -16.137 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.286 23.551 -16.588 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.172 24.007 -14.872 1.00 0.00 H new ATOM 267 N CYS B 433 -21.476 21.407 -13.862 1.00 0.00 N ATOM 268 CA CYS B 433 -20.153 21.136 -13.323 1.00 0.00 C ATOM 269 C CYS B 433 -19.947 19.636 -13.127 1.00 0.00 C ATOM 270 O CYS B 433 -19.129 19.027 -13.816 1.00 0.00 O ATOM 271 CB CYS B 433 -19.998 21.891 -12.005 1.00 0.00 C ATOM 272 SG CYS B 433 -18.323 21.670 -11.386 1.00 0.00 S ATOM 0 H CYS B 433 -22.239 21.145 -13.238 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.392 21.477 -14.025 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.206 22.951 -12.153 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.719 21.523 -11.275 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.008 22.672 -10.620 1.00 0.00 H new ATOM 277 N GLU B 434 -20.694 19.052 -12.183 1.00 0.00 N ATOM 278 CA GLU B 434 -20.636 17.630 -11.859 1.00 0.00 C ATOM 279 C GLU B 434 -19.210 17.134 -11.588 1.00 0.00 C ATOM 280 O GLU B 434 -18.950 15.932 -11.681 1.00 0.00 O ATOM 281 CB GLU B 434 -21.329 16.816 -12.953 1.00 0.00 C ATOM 282 CG GLU B 434 -22.815 17.180 -13.017 1.00 0.00 C ATOM 283 CD GLU B 434 -23.574 16.310 -14.019 1.00 0.00 C ATOM 284 OE1 GLU B 434 -22.907 15.551 -14.760 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.823 16.416 -14.034 1.00 0.00 O ATOM 0 H GLU B 434 -21.366 19.567 -11.615 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.174 17.484 -10.922 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.857 17.010 -13.916 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.216 15.751 -12.752 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.259 17.066 -12.028 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.920 18.229 -13.295 1.00 0.00 H new ATOM 292 N ASN B 435 -18.281 18.035 -11.259 1.00 0.00 N ATOM 293 CA ASN B 435 -16.913 17.654 -10.941 1.00 0.00 C ATOM 294 C ASN B 435 -16.853 16.962 -9.582 1.00 0.00 C ATOM 295 O ASN B 435 -17.574 17.338 -8.659 1.00 0.00 O ATOM 296 CB ASN B 435 -16.029 18.901 -10.939 1.00 0.00 C ATOM 297 CG ASN B 435 -14.580 18.549 -10.637 1.00 0.00 C ATOM 298 OD1 ASN B 435 -13.989 17.697 -11.295 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.001 19.205 -9.639 1.00 0.00 N ATOM 0 H ASN B 435 -18.458 19.038 -11.207 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.552 16.955 -11.695 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.091 19.395 -11.908 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.396 19.609 -10.196 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.030 19.008 -9.395 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.527 19.906 -9.117 1.00 0.00 H new ATOM 306 N MET B 436 -15.988 15.953 -9.451 1.00 0.00 N ATOM 307 CA MET B 436 -15.773 15.278 -8.176 1.00 0.00 C ATOM 308 C MET B 436 -14.780 16.078 -7.336 1.00 0.00 C ATOM 309 O MET B 436 -13.571 15.994 -7.549 1.00 0.00 O ATOM 310 CB MET B 436 -15.266 13.855 -8.439 1.00 0.00 C ATOM 311 CG MET B 436 -14.991 13.115 -7.127 1.00 0.00 C ATOM 312 SD MET B 436 -16.246 11.903 -6.649 1.00 0.00 S ATOM 313 CE MET B 436 -17.516 13.039 -6.046 1.00 0.00 C ATOM 0 H MET B 436 -15.425 15.587 -10.218 1.00 0.00 H new ATOM 0 HA MET B 436 -16.708 15.212 -7.620 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.004 13.305 -9.022 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.354 13.895 -9.035 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.031 12.606 -7.210 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.895 13.849 -6.327 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.318 12.471 -5.574 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.078 13.721 -5.318 1.00 0.00 H new ATOM 0 HE3 MET B 436 -17.919 13.611 -6.882 1.00 0.00 H new ATOM 323 N ASN B 437 -15.287 16.857 -6.380 1.00 0.00 N ATOM 324 CA ASN B 437 -14.451 17.674 -5.514 1.00 0.00 C ATOM 325 C ASN B 437 -13.952 16.852 -4.326 1.00 0.00 C ATOM 326 O ASN B 437 -14.649 15.957 -3.842 1.00 0.00 O ATOM 327 CB ASN B 437 -15.231 18.904 -5.048 1.00 0.00 C ATOM 328 CG ASN B 437 -15.705 19.743 -6.226 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.913 20.142 -7.074 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.004 20.018 -6.288 1.00 0.00 N ATOM 0 H ASN B 437 -16.286 16.936 -6.188 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.579 18.013 -6.074 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.090 18.589 -4.456 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.601 19.511 -4.398 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.371 20.577 -7.058 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.634 19.670 -5.565 1.00 0.00 H new ATOM 337 N PHE B 438 -12.742 17.161 -3.857 1.00 0.00 N ATOM 338 CA PHE B 438 -12.131 16.448 -2.748 1.00 0.00 C ATOM 339 C PHE B 438 -12.795 16.730 -1.403 1.00 0.00 C ATOM 340 O PHE B 438 -13.468 17.750 -1.236 1.00 0.00 O ATOM 341 CB PHE B 438 -10.617 16.689 -2.720 1.00 0.00 C ATOM 342 CG PHE B 438 -9.838 16.040 -3.851 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.282 14.848 -4.452 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.648 16.635 -4.301 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.528 14.249 -5.472 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.886 16.024 -5.304 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.325 14.832 -5.895 1.00 0.00 C ATOM 0 H PHE B 438 -12.165 17.911 -4.238 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.299 15.385 -2.922 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.436 17.764 -2.745 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.224 16.322 -1.772 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.206 14.393 -4.127 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.319 17.569 -3.871 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.875 13.336 -5.933 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.957 16.473 -5.623 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.740 14.364 -6.673 1.00 0.00 H new ATOM 357 N SER B 439 -12.604 15.829 -0.440 1.00 0.00 N ATOM 358 CA SER B 439 -13.277 15.893 0.850 1.00 0.00 C ATOM 359 C SER B 439 -12.910 17.151 1.633 1.00 0.00 C ATOM 360 O SER B 439 -13.709 17.630 2.435 1.00 0.00 O ATOM 361 CB SER B 439 -12.907 14.646 1.654 1.00 0.00 C ATOM 362 OG SER B 439 -13.498 14.695 2.935 1.00 0.00 O ATOM 0 H SER B 439 -11.975 15.032 -0.536 1.00 0.00 H new ATOM 0 HA SER B 439 -14.352 15.933 0.676 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.241 13.753 1.126 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.823 14.574 1.749 1.00 0.00 H new ATOM 0 HG SER B 439 -13.254 13.890 3.439 1.00 0.00 H new ATOM 368 N TRP B 440 -11.711 17.693 1.407 1.00 0.00 N ATOM 369 CA TRP B 440 -11.249 18.858 2.149 1.00 0.00 C ATOM 370 C TRP B 440 -11.713 20.182 1.536 1.00 0.00 C ATOM 371 O TRP B 440 -11.532 21.235 2.146 1.00 0.00 O ATOM 372 CB TRP B 440 -9.727 18.814 2.288 1.00 0.00 C ATOM 373 CG TRP B 440 -8.970 18.533 1.030 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.562 17.318 0.605 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.570 19.466 -0.018 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.907 17.435 -0.598 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.874 18.744 -1.032 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.718 20.853 -0.209 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.333 19.372 -2.158 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.186 21.490 -1.339 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.485 20.756 -2.310 1.00 0.00 C ATOM 0 H TRP B 440 -11.047 17.341 0.717 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.703 18.814 3.139 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.389 19.770 2.688 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.469 18.052 3.023 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.726 16.390 1.133 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.497 16.652 -1.106 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.250 21.436 0.528 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.804 18.796 -2.903 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.316 22.555 -1.464 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.065 21.257 -3.170 1.00 0.00 H new ATOM 392 N ARG B 441 -12.309 20.143 0.337 1.00 0.00 N ATOM 393 CA ARG B 441 -12.866 21.341 -0.281 1.00 0.00 C ATOM 394 C ARG B 441 -14.238 21.656 0.301 1.00 0.00 C ATOM 395 O ARG B 441 -14.963 20.751 0.719 1.00 0.00 O ATOM 396 CB ARG B 441 -12.968 21.169 -1.799 1.00 0.00 C ATOM 397 CG ARG B 441 -11.581 21.191 -2.440 1.00 0.00 C ATOM 398 CD ARG B 441 -11.721 21.283 -3.962 1.00 0.00 C ATOM 399 NE ARG B 441 -10.404 21.341 -4.606 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.651 22.442 -4.681 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.083 23.598 -4.178 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.458 22.382 -5.263 1.00 0.00 N ATOM 0 H ARG B 441 -12.415 19.294 -0.219 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.195 22.174 -0.068 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.466 20.228 -2.031 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.581 21.966 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.009 22.040 -2.065 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.030 20.291 -2.169 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.274 20.420 -4.333 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.298 22.169 -4.225 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.040 20.485 -5.024 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.998 23.649 -3.730 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.499 24.432 -4.241 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.123 21.499 -5.649 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.878 23.219 -5.324 1.00 0.00 H new ATOM 416 N ASN B 442 -14.595 22.943 0.319 1.00 0.00 N ATOM 417 CA ASN B 442 -15.926 23.387 0.722 1.00 0.00 C ATOM 418 C ASN B 442 -16.628 24.084 -0.443 1.00 0.00 C ATOM 419 O ASN B 442 -17.809 24.410 -0.351 1.00 0.00 O ATOM 420 CB ASN B 442 -15.817 24.314 1.934 1.00 0.00 C ATOM 421 CG ASN B 442 -15.255 23.588 3.152 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.526 22.409 3.362 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.470 24.288 3.961 1.00 0.00 N ATOM 0 H ASN B 442 -13.968 23.703 0.055 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.525 22.521 1.003 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.176 25.161 1.688 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.801 24.717 2.173 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.070 23.848 4.790 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.267 25.266 3.754 1.00 0.00 H new ATOM 430 N GLU B 443 -15.900 24.307 -1.537 1.00 0.00 N ATOM 431 CA GLU B 443 -16.433 24.909 -2.749 1.00 0.00 C ATOM 432 C GLU B 443 -15.938 24.135 -3.968 1.00 0.00 C ATOM 433 O GLU B 443 -14.921 23.442 -3.904 1.00 0.00 O ATOM 434 CB GLU B 443 -16.012 26.379 -2.850 1.00 0.00 C ATOM 435 CG GLU B 443 -16.299 27.152 -1.558 1.00 0.00 C ATOM 436 CD GLU B 443 -15.142 27.088 -0.552 1.00 0.00 C ATOM 437 OE1 GLU B 443 -14.125 26.425 -0.855 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.296 27.712 0.520 1.00 0.00 O ATOM 0 H GLU B 443 -14.910 24.070 -1.602 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.522 24.866 -2.714 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.947 26.436 -3.077 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.540 26.851 -3.679 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -16.503 28.194 -1.802 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -17.200 26.751 -1.093 1.00 0.00 H new ATOM 445 N CYS B 444 -16.663 24.256 -5.081 1.00 0.00 N ATOM 446 CA CYS B 444 -16.346 23.541 -6.302 1.00 0.00 C ATOM 447 C CYS B 444 -15.014 24.021 -6.867 1.00 0.00 C ATOM 448 O CYS B 444 -14.652 25.188 -6.730 1.00 0.00 O ATOM 449 CB CYS B 444 -17.473 23.738 -7.309 1.00 0.00 C ATOM 450 SG CYS B 444 -17.088 22.802 -8.806 1.00 0.00 S ATOM 0 H CYS B 444 -17.486 24.855 -5.154 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.250 22.477 -6.087 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.420 23.401 -6.886 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.588 24.796 -7.545 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.105 22.058 -9.126 1.00 0.00 H new ATOM 455 N ASN B 445 -14.290 23.106 -7.508 1.00 0.00 N ATOM 456 CA ASN B 445 -12.981 23.389 -8.062 1.00 0.00 C ATOM 457 C ASN B 445 -13.097 24.002 -9.462 1.00 0.00 C ATOM 458 O ASN B 445 -12.080 24.344 -10.065 1.00 0.00 O ATOM 459 CB ASN B 445 -12.205 22.075 -8.135 1.00 0.00 C ATOM 460 CG ASN B 445 -10.702 22.285 -8.029 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.237 23.355 -7.642 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.941 21.257 -8.371 1.00 0.00 N ATOM 0 H ASN B 445 -14.602 22.146 -7.655 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.464 24.108 -7.427 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.535 21.416 -7.332 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.434 21.572 -9.075 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.925 21.335 -8.319 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.370 20.387 -8.687 1.00 0.00 H new ATOM 469 N GLN B 446 -14.323 24.140 -9.986 1.00 0.00 N ATOM 470 CA GLN B 446 -14.513 24.531 -11.377 1.00 0.00 C ATOM 471 C GLN B 446 -15.569 25.620 -11.532 1.00 0.00 C ATOM 472 O GLN B 446 -15.477 26.442 -12.446 1.00 0.00 O ATOM 473 CB GLN B 446 -14.916 23.294 -12.179 1.00 0.00 C ATOM 474 CG GLN B 446 -13.916 22.161 -11.947 1.00 0.00 C ATOM 475 CD GLN B 446 -13.937 21.127 -13.070 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.778 21.180 -13.964 1.00 0.00 O ATOM 477 NE2 GLN B 446 -13.009 20.181 -13.021 1.00 0.00 N ATOM 0 H GLN B 446 -15.188 23.987 -9.467 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.575 24.944 -11.749 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.915 22.972 -11.886 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.959 23.539 -13.240 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.913 22.578 -11.859 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.141 21.670 -11.000 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.329 20.173 -12.261 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -12.976 19.462 -13.743 1.00 0.00 H new ATOM 486 N CYS B 447 -16.567 25.635 -10.647 1.00 0.00 N ATOM 487 CA CYS B 447 -17.637 26.627 -10.689 1.00 0.00 C ATOM 488 C CYS B 447 -17.839 27.302 -9.329 1.00 0.00 C ATOM 489 O CYS B 447 -18.739 28.126 -9.173 1.00 0.00 O ATOM 490 CB CYS B 447 -18.916 25.969 -11.201 1.00 0.00 C ATOM 491 SG CYS B 447 -19.380 24.610 -10.102 1.00 0.00 S ATOM 0 H CYS B 447 -16.654 24.962 -9.885 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.356 27.422 -11.379 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.721 26.703 -11.249 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.765 25.596 -12.214 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.308 24.071 -9.602 1.00 0.00 H new ATOM 496 N LYS B 448 -16.995 26.952 -8.348 1.00 0.00 N ATOM 497 CA LYS B 448 -16.984 27.561 -7.020 1.00 0.00 C ATOM 498 C LYS B 448 -18.324 27.437 -6.293 1.00 0.00 C ATOM 499 O LYS B 448 -18.574 28.165 -5.332 1.00 0.00 O ATOM 500 CB LYS B 448 -16.511 29.017 -7.106 1.00 0.00 C ATOM 501 CG LYS B 448 -15.111 29.085 -7.721 1.00 0.00 C ATOM 502 CD LYS B 448 -14.634 30.537 -7.740 1.00 0.00 C ATOM 503 CE LYS B 448 -13.216 30.623 -8.306 1.00 0.00 C ATOM 504 NZ LYS B 448 -13.159 30.152 -9.705 1.00 0.00 N ATOM 0 H LYS B 448 -16.290 26.224 -8.462 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.272 27.002 -6.413 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.209 29.598 -7.709 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.501 29.463 -6.111 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.419 28.471 -7.145 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.127 28.683 -8.734 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.311 31.141 -8.344 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.655 30.947 -6.730 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.865 31.654 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.542 30.025 -7.693 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -12.255 30.439 -10.132 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.237 29.115 -9.726 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.944 30.569 -10.244 1.00 0.00 H new ATOM 518 N ALA B 449 -19.193 26.527 -6.740 1.00 0.00 N ATOM 519 CA ALA B 449 -20.452 26.274 -6.062 1.00 0.00 C ATOM 520 C ALA B 449 -20.172 25.659 -4.687 1.00 0.00 C ATOM 521 O ALA B 449 -19.256 24.850 -4.555 1.00 0.00 O ATOM 522 CB ALA B 449 -21.310 25.338 -6.909 1.00 0.00 C ATOM 0 H ALA B 449 -19.041 25.956 -7.571 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.995 27.209 -5.924 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.255 25.149 -6.399 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.506 25.800 -7.877 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.783 24.396 -7.057 1.00 0.00 H new ATOM 528 N PRO B 450 -20.940 26.028 -3.657 1.00 0.00 N ATOM 529 CA PRO B 450 -20.729 25.556 -2.302 1.00 0.00 C ATOM 530 C PRO B 450 -21.077 24.075 -2.181 1.00 0.00 C ATOM 531 O PRO B 450 -21.949 23.570 -2.892 1.00 0.00 O ATOM 532 CB PRO B 450 -21.638 26.416 -1.423 1.00 0.00 C ATOM 533 CG PRO B 450 -22.757 26.851 -2.371 1.00 0.00 C ATOM 534 CD PRO B 450 -22.067 26.933 -3.732 1.00 0.00 C ATOM 0 HA PRO B 450 -19.685 25.645 -2.000 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.028 25.850 -0.577 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.104 27.274 -1.014 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.576 26.132 -2.380 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.179 27.812 -2.078 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.747 26.645 -4.533 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.738 27.951 -3.943 1.00 0.00 H new ATOM 542 N LYS B 451 -20.394 23.379 -1.269 1.00 0.00 N ATOM 543 CA LYS B 451 -20.695 21.988 -0.961 1.00 0.00 C ATOM 544 C LYS B 451 -22.056 21.879 -0.261 1.00 0.00 C ATOM 545 O LYS B 451 -22.928 21.163 -0.752 1.00 0.00 O ATOM 546 CB LYS B 451 -19.556 21.387 -0.127 1.00 0.00 C ATOM 547 CG LYS B 451 -19.876 19.966 0.346 1.00 0.00 C ATOM 548 CD LYS B 451 -19.209 19.673 1.691 1.00 0.00 C ATOM 549 CE LYS B 451 -17.732 20.057 1.639 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.046 19.745 2.909 1.00 0.00 N ATOM 0 H LYS B 451 -19.621 23.766 -0.728 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.768 21.412 -1.883 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.641 21.374 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.366 22.022 0.738 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.955 19.843 0.437 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.535 19.246 -0.398 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.710 20.230 2.483 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.309 18.615 1.933 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.245 19.525 0.821 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.639 21.122 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.473 20.561 3.204 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.753 19.535 3.643 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.428 18.919 2.776 1.00 0.00 H new ATOM 564 N PRO B 452 -22.262 22.571 0.874 1.00 0.00 N ATOM 565 CA PRO B 452 -23.559 22.644 1.526 1.00 0.00 C ATOM 566 C PRO B 452 -24.543 23.446 0.677 1.00 0.00 C ATOM 567 O PRO B 452 -24.152 24.147 -0.254 1.00 0.00 O ATOM 568 CB PRO B 452 -23.310 23.328 2.871 1.00 0.00 C ATOM 569 CG PRO B 452 -22.059 24.164 2.628 1.00 0.00 C ATOM 570 CD PRO B 452 -21.273 23.331 1.618 1.00 0.00 C ATOM 0 HA PRO B 452 -23.999 21.656 1.660 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.155 23.950 3.166 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.156 22.600 3.668 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.304 25.150 2.233 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.494 24.320 3.547 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.691 23.970 0.954 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.569 22.668 2.122 1.00 0.00 H new