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= 0.248 K(o=0.51,f=-1.5) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.258 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -176:sc= -2.63! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.4 K(o=-0.62,f=-8.2!) USER MOD Set 2.3: B 433 CYS SG : rot 148:sc= 0.0223! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.595 K(o=-0.62,f=-3.2) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.528 K(o=-0.62,f=-4.9) USER MOD Set 2.6: B 444 CYS SG : rot 138:sc= 2.16! USER MOD Set 2.7: B 447 CYS SG : rot -29:sc= -0.889! 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 -161:sc= -1.41 (180deg=-1.9) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0903 K(o=-0.09,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc=-0.00386 K(o=-0.0039,f=-1.1) USER MOD Single : B 448 LYS NZ :NH3+ 135:sc= 0.809 (180deg=-0.0231) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.155 14.572 -2.687 1.00 0.00 N ATOM 156 CA TRP B 426 -18.466 15.073 -3.069 1.00 0.00 C ATOM 157 C TRP B 426 -18.424 15.690 -4.459 1.00 0.00 C ATOM 158 O TRP B 426 -17.448 16.340 -4.827 1.00 0.00 O ATOM 159 CB TRP B 426 -18.927 16.089 -2.025 1.00 0.00 C ATOM 160 CG TRP B 426 -18.079 17.318 -1.912 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.944 17.428 -1.188 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.245 18.608 -2.580 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.414 18.691 -1.341 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.173 19.461 -2.195 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.212 19.153 -3.442 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.072 20.783 -2.644 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.116 20.472 -3.904 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.050 21.289 -3.508 1.00 0.00 C ATOM 0 HA TRP B 426 -19.178 14.249 -3.106 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.947 16.392 -2.262 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.958 15.598 -1.052 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.516 16.644 -0.581 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.565 19.016 -0.879 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.046 18.542 -3.755 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.248 21.406 -2.327 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.870 20.862 -4.571 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.983 22.305 -3.868 1.00 0.00 H new ATOM 179 N LYS B 427 -19.491 15.485 -5.234 1.00 0.00 N ATOM 180 CA LYS B 427 -19.578 16.002 -6.592 1.00 0.00 C ATOM 181 C LYS B 427 -20.285 17.352 -6.591 1.00 0.00 C ATOM 182 O LYS B 427 -21.170 17.593 -5.768 1.00 0.00 O ATOM 183 CB LYS B 427 -20.308 14.982 -7.471 1.00 0.00 C ATOM 184 CG LYS B 427 -20.267 15.395 -8.944 1.00 0.00 C ATOM 185 CD LYS B 427 -21.326 14.633 -9.742 1.00 0.00 C ATOM 186 CE LYS B 427 -22.712 15.190 -9.400 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.774 14.471 -10.130 1.00 0.00 N ATOM 0 H LYS B 427 -20.312 14.958 -4.936 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.579 16.155 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -19.849 14.001 -7.352 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.344 14.891 -7.144 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.438 16.468 -9.032 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.278 15.195 -9.357 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.135 14.732 -10.810 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.280 13.570 -9.507 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.885 15.107 -8.327 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.751 16.251 -9.648 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.700 14.871 -9.878 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.621 14.572 -11.154 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.750 13.463 -9.874 1.00 0.00 H new ATOM 201 N CYS B 428 -19.894 18.234 -7.511 1.00 0.00 N ATOM 202 CA CYS B 428 -20.468 19.562 -7.616 1.00 0.00 C ATOM 203 C CYS B 428 -21.973 19.461 -7.888 1.00 0.00 C ATOM 204 O CYS B 428 -22.388 18.715 -8.775 1.00 0.00 O ATOM 205 CB CYS B 428 -19.751 20.308 -8.740 1.00 0.00 C ATOM 206 SG CYS B 428 -20.317 22.022 -8.772 1.00 0.00 S ATOM 0 H CYS B 428 -19.169 18.041 -8.202 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.338 20.109 -6.682 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.672 20.272 -8.586 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.953 19.828 -9.698 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.781 22.637 -9.784 1.00 0.00 H new ATOM 211 N PRO B 429 -22.795 20.207 -7.132 1.00 0.00 N ATOM 212 CA PRO B 429 -24.242 20.200 -7.269 1.00 0.00 C ATOM 213 C PRO B 429 -24.691 20.943 -8.528 1.00 0.00 C ATOM 214 O PRO B 429 -25.850 20.826 -8.927 1.00 0.00 O ATOM 215 CB PRO B 429 -24.762 20.905 -6.016 1.00 0.00 C ATOM 216 CG PRO B 429 -23.624 21.849 -5.627 1.00 0.00 C ATOM 217 CD PRO B 429 -22.370 21.098 -6.070 1.00 0.00 C ATOM 0 HA PRO B 429 -24.628 19.185 -7.366 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.683 21.452 -6.218 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.981 20.194 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.713 22.813 -6.129 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.616 22.047 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.605 21.789 -6.423 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.936 20.539 -5.241 1.00 0.00 H new ATOM 225 N ASN B 430 -23.790 21.705 -9.153 1.00 0.00 N ATOM 226 CA ASN B 430 -24.112 22.451 -10.359 1.00 0.00 C ATOM 227 C ASN B 430 -24.286 21.453 -11.510 1.00 0.00 C ATOM 228 O ASN B 430 -23.377 20.666 -11.770 1.00 0.00 O ATOM 229 CB ASN B 430 -22.962 23.419 -10.659 1.00 0.00 C ATOM 230 CG ASN B 430 -23.426 24.755 -11.215 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.594 24.944 -11.534 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.495 25.698 -11.331 1.00 0.00 N ATOM 0 H ASN B 430 -22.827 21.818 -8.836 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.032 23.022 -10.234 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.395 23.592 -9.744 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.282 22.953 -11.373 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.743 26.617 -11.696 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.533 25.502 -11.054 1.00 0.00 H new ATOM 239 N PRO B 431 -25.432 21.468 -12.209 1.00 0.00 N ATOM 240 CA PRO B 431 -25.674 20.587 -13.342 1.00 0.00 C ATOM 241 C PRO B 431 -24.750 20.940 -14.509 1.00 0.00 C ATOM 242 O PRO B 431 -24.571 20.134 -15.421 1.00 0.00 O ATOM 243 CB PRO B 431 -27.145 20.796 -13.714 1.00 0.00 C ATOM 244 CG PRO B 431 -27.469 22.192 -13.182 1.00 0.00 C ATOM 245 CD PRO B 431 -26.572 22.327 -11.953 1.00 0.00 C ATOM 0 HA PRO B 431 -25.470 19.544 -13.098 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.296 20.735 -14.792 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.783 20.038 -13.259 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.253 22.963 -13.922 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.523 22.287 -12.921 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.259 23.361 -11.807 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.098 22.022 -11.048 1.00 0.00 H new ATOM 253 N THR B 432 -24.164 22.143 -14.478 1.00 0.00 N ATOM 254 CA THR B 432 -23.197 22.581 -15.482 1.00 0.00 C ATOM 255 C THR B 432 -21.753 22.258 -15.105 1.00 0.00 C ATOM 256 O THR B 432 -20.832 22.589 -15.853 1.00 0.00 O ATOM 257 CB THR B 432 -23.387 24.066 -15.809 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.692 24.850 -14.865 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.862 24.462 -15.793 1.00 0.00 C ATOM 0 H THR B 432 -24.349 22.838 -13.754 1.00 0.00 H new ATOM 0 HA THR B 432 -23.398 22.007 -16.386 1.00 0.00 H new ATOM 0 HB THR B 432 -22.995 24.239 -16.811 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.813 25.799 -15.076 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.957 25.522 -16.029 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.404 23.875 -16.534 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.279 24.272 -14.804 1.00 0.00 H new ATOM 267 N CYS B 433 -21.557 21.614 -13.949 1.00 0.00 N ATOM 268 CA CYS B 433 -20.234 21.317 -13.426 1.00 0.00 C ATOM 269 C CYS B 433 -20.041 19.812 -13.262 1.00 0.00 C ATOM 270 O CYS B 433 -19.250 19.200 -13.980 1.00 0.00 O ATOM 271 CB CYS B 433 -20.063 22.041 -12.090 1.00 0.00 C ATOM 272 SG CYS B 433 -18.382 21.799 -11.493 1.00 0.00 S ATOM 0 H CYS B 433 -22.318 21.287 -13.354 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.475 21.665 -14.127 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.269 23.105 -12.211 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.778 21.659 -11.362 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.005 22.846 -10.821 1.00 0.00 H new ATOM 277 N GLU B 434 -20.771 19.221 -12.310 1.00 0.00 N ATOM 278 CA GLU B 434 -20.697 17.797 -11.992 1.00 0.00 C ATOM 279 C GLU B 434 -19.258 17.319 -11.745 1.00 0.00 C ATOM 280 O GLU B 434 -18.978 16.127 -11.857 1.00 0.00 O ATOM 281 CB GLU B 434 -21.395 16.974 -13.079 1.00 0.00 C ATOM 282 CG GLU B 434 -22.884 17.329 -13.129 1.00 0.00 C ATOM 283 CD GLU B 434 -23.639 16.467 -14.137 1.00 0.00 C ATOM 284 OE1 GLU B 434 -22.968 15.723 -14.888 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.885 16.563 -14.146 1.00 0.00 O ATOM 0 H GLU B 434 -21.440 19.730 -11.731 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.225 17.642 -11.051 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.933 17.169 -14.047 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.273 15.910 -12.876 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.322 17.199 -12.139 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.998 18.381 -13.392 1.00 0.00 H new ATOM 292 N ASN B 435 -18.347 18.236 -11.408 1.00 0.00 N ATOM 293 CA ASN B 435 -16.965 17.883 -11.123 1.00 0.00 C ATOM 294 C ASN B 435 -16.873 17.119 -9.804 1.00 0.00 C ATOM 295 O ASN B 435 -17.573 17.444 -8.849 1.00 0.00 O ATOM 296 CB ASN B 435 -16.117 19.156 -11.065 1.00 0.00 C ATOM 297 CG ASN B 435 -14.646 18.833 -10.855 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.037 18.127 -11.655 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.063 19.352 -9.778 1.00 0.00 N ATOM 0 H ASN B 435 -18.549 19.232 -11.327 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.587 17.238 -11.916 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.239 19.719 -11.990 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.470 19.794 -10.255 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.077 19.168 -9.594 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.602 19.934 -9.137 1.00 0.00 H new ATOM 306 N MET B 436 -16.004 16.106 -9.748 1.00 0.00 N ATOM 307 CA MET B 436 -15.780 15.343 -8.531 1.00 0.00 C ATOM 308 C MET B 436 -14.790 16.095 -7.643 1.00 0.00 C ATOM 309 O MET B 436 -13.587 16.080 -7.904 1.00 0.00 O ATOM 310 CB MET B 436 -15.242 13.956 -8.904 1.00 0.00 C ATOM 311 CG MET B 436 -15.021 13.077 -7.669 1.00 0.00 C ATOM 312 SD MET B 436 -16.449 12.084 -7.168 1.00 0.00 S ATOM 313 CE MET B 436 -17.181 13.219 -5.970 1.00 0.00 C ATOM 0 H MET B 436 -15.443 15.798 -10.542 1.00 0.00 H new ATOM 0 HA MET B 436 -16.712 15.219 -7.980 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.943 13.464 -9.579 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.302 14.065 -9.445 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.183 12.408 -7.864 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.731 13.716 -6.835 1.00 0.00 H new ATOM 0 HE1 MET B 436 -17.859 12.670 -5.316 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.392 13.676 -5.373 1.00 0.00 H new ATOM 0 HE3 MET B 436 -17.734 13.997 -6.497 1.00 0.00 H new ATOM 323 N ASN B 437 -15.291 16.750 -6.597 1.00 0.00 N ATOM 324 CA ASN B 437 -14.456 17.540 -5.697 1.00 0.00 C ATOM 325 C ASN B 437 -13.952 16.685 -4.535 1.00 0.00 C ATOM 326 O ASN B 437 -14.639 15.767 -4.077 1.00 0.00 O ATOM 327 CB ASN B 437 -15.244 18.747 -5.184 1.00 0.00 C ATOM 328 CG ASN B 437 -15.725 19.634 -6.323 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.948 20.012 -7.196 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.009 19.976 -6.324 1.00 0.00 N ATOM 0 H ASN B 437 -16.281 16.748 -6.351 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.586 17.898 -6.248 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.101 18.402 -4.605 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.617 19.330 -4.509 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.378 20.571 -7.066 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.626 19.644 -5.583 1.00 0.00 H new ATOM 337 N PHE B 438 -12.744 16.993 -4.058 1.00 0.00 N ATOM 338 CA PHE B 438 -12.132 16.267 -2.963 1.00 0.00 C ATOM 339 C PHE B 438 -12.778 16.553 -1.606 1.00 0.00 C ATOM 340 O PHE B 438 -13.412 17.590 -1.424 1.00 0.00 O ATOM 341 CB PHE B 438 -10.616 16.497 -2.949 1.00 0.00 C ATOM 342 CG PHE B 438 -9.858 15.846 -4.095 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.719 16.478 -4.621 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.278 14.618 -4.633 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.995 15.878 -5.658 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.558 14.024 -5.680 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.416 14.653 -6.189 1.00 0.00 C ATOM 0 H PHE B 438 -12.170 17.752 -4.425 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.314 15.207 -3.141 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.426 17.570 -2.970 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.215 16.121 -2.008 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.401 17.431 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.157 14.130 -4.239 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -7.111 16.360 -6.049 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.885 13.081 -6.093 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.859 14.193 -6.992 1.00 0.00 H new ATOM 357 N SER B 439 -12.617 15.625 -0.657 1.00 0.00 N ATOM 358 CA SER B 439 -13.279 15.689 0.639 1.00 0.00 C ATOM 359 C SER B 439 -12.904 16.939 1.429 1.00 0.00 C ATOM 360 O SER B 439 -13.688 17.402 2.260 1.00 0.00 O ATOM 361 CB SER B 439 -12.899 14.447 1.447 1.00 0.00 C ATOM 362 OG SER B 439 -11.507 14.429 1.686 1.00 0.00 O ATOM 0 H SER B 439 -12.020 14.806 -0.772 1.00 0.00 H new ATOM 0 HA SER B 439 -14.354 15.730 0.462 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.438 14.441 2.394 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.194 13.548 0.906 1.00 0.00 H new ATOM 0 HG SER B 439 -11.275 13.631 2.205 1.00 0.00 H new ATOM 368 N TRP B 440 -11.711 17.494 1.183 1.00 0.00 N ATOM 369 CA TRP B 440 -11.224 18.632 1.940 1.00 0.00 C ATOM 370 C TRP B 440 -11.679 19.974 1.362 1.00 0.00 C ATOM 371 O TRP B 440 -11.456 21.015 1.979 1.00 0.00 O ATOM 372 CB TRP B 440 -9.706 18.553 2.067 1.00 0.00 C ATOM 373 CG TRP B 440 -8.964 18.287 0.797 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.564 17.076 0.351 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.577 19.233 -0.242 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.926 17.213 -0.865 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.900 18.529 -1.275 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.722 20.623 -0.406 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.376 19.174 -2.401 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.213 21.277 -1.537 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.532 20.558 -2.529 1.00 0.00 C ATOM 0 H TRP B 440 -11.070 17.165 0.461 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.666 18.582 2.935 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.345 19.492 2.488 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.460 17.768 2.782 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.720 16.141 0.869 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.524 16.439 -1.394 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.234 21.196 0.353 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.857 18.610 -3.162 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.347 22.343 -1.645 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.129 21.071 -3.390 1.00 0.00 H new ATOM 392 N ARG B 441 -12.314 19.959 0.185 1.00 0.00 N ATOM 393 CA ARG B 441 -12.870 21.167 -0.408 1.00 0.00 C ATOM 394 C ARG B 441 -14.235 21.478 0.194 1.00 0.00 C ATOM 395 O ARG B 441 -14.975 20.566 0.566 1.00 0.00 O ATOM 396 CB ARG B 441 -12.986 21.016 -1.927 1.00 0.00 C ATOM 397 CG ARG B 441 -11.603 21.011 -2.570 1.00 0.00 C ATOM 398 CD ARG B 441 -11.748 21.099 -4.090 1.00 0.00 C ATOM 399 NE ARG B 441 -10.435 21.157 -4.738 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.677 22.256 -4.795 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.106 23.406 -4.280 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.482 22.201 -5.374 1.00 0.00 N ATOM 0 H ARG B 441 -12.453 19.117 -0.373 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.196 21.995 -0.191 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.509 20.090 -2.168 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.581 21.833 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.015 21.851 -2.201 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.066 20.102 -2.297 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.301 20.235 -4.457 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.327 21.984 -4.353 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.078 20.306 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -11.023 23.455 -3.836 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.518 24.238 -4.330 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.148 21.323 -5.772 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.899 23.037 -5.421 1.00 0.00 H new ATOM 416 N ASN B 442 -14.564 22.770 0.284 1.00 0.00 N ATOM 417 CA ASN B 442 -15.881 23.217 0.723 1.00 0.00 C ATOM 418 C ASN B 442 -16.620 23.910 -0.424 1.00 0.00 C ATOM 419 O ASN B 442 -17.793 24.263 -0.287 1.00 0.00 O ATOM 420 CB ASN B 442 -15.738 24.140 1.931 1.00 0.00 C ATOM 421 CG ASN B 442 -15.181 23.403 3.141 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.372 22.196 3.284 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.494 24.122 4.018 1.00 0.00 N ATOM 0 H ASN B 442 -13.924 23.530 0.054 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.473 22.352 1.022 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.081 24.972 1.677 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.710 24.566 2.180 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.102 23.676 4.847 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.358 25.121 3.863 1.00 0.00 H new ATOM 430 N GLU B 443 -15.928 24.103 -1.550 1.00 0.00 N ATOM 431 CA GLU B 443 -16.494 24.708 -2.747 1.00 0.00 C ATOM 432 C GLU B 443 -16.001 23.965 -3.983 1.00 0.00 C ATOM 433 O GLU B 443 -14.989 23.267 -3.936 1.00 0.00 O ATOM 434 CB GLU B 443 -16.102 26.186 -2.841 1.00 0.00 C ATOM 435 CG GLU B 443 -16.591 26.979 -1.631 1.00 0.00 C ATOM 436 CD GLU B 443 -16.287 28.471 -1.778 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.741 29.235 -0.896 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.605 28.831 -2.765 1.00 0.00 O ATOM 0 H GLU B 443 -14.948 23.839 -1.652 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.580 24.639 -2.691 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.018 26.271 -2.917 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.520 26.616 -3.751 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.665 26.836 -1.511 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.115 26.597 -0.728 1.00 0.00 H new ATOM 445 N CYS B 444 -16.724 24.118 -5.094 1.00 0.00 N ATOM 446 CA CYS B 444 -16.385 23.451 -6.335 1.00 0.00 C ATOM 447 C CYS B 444 -15.051 23.966 -6.858 1.00 0.00 C ATOM 448 O CYS B 444 -14.703 25.132 -6.669 1.00 0.00 O ATOM 449 CB CYS B 444 -17.503 23.674 -7.345 1.00 0.00 C ATOM 450 SG CYS B 444 -17.100 22.783 -8.865 1.00 0.00 S ATOM 0 H CYS B 444 -17.555 24.706 -5.151 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.281 22.379 -6.165 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.452 23.322 -6.941 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.619 24.738 -7.551 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.170 22.206 -9.326 1.00 0.00 H new ATOM 455 N ASN B 445 -14.304 23.085 -7.523 1.00 0.00 N ATOM 456 CA ASN B 445 -12.979 23.401 -8.022 1.00 0.00 C ATOM 457 C ASN B 445 -13.075 24.013 -9.421 1.00 0.00 C ATOM 458 O ASN B 445 -12.053 24.306 -10.037 1.00 0.00 O ATOM 459 CB ASN B 445 -12.160 22.112 -8.045 1.00 0.00 C ATOM 460 CG ASN B 445 -10.667 22.379 -7.994 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.228 23.487 -7.701 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.878 21.351 -8.276 1.00 0.00 N ATOM 0 H ASN B 445 -14.607 22.133 -7.728 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.493 24.132 -7.375 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.445 21.488 -7.198 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.396 21.550 -8.949 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.865 21.465 -8.254 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.285 20.447 -8.515 1.00 0.00 H new ATOM 469 N GLN B 446 -14.300 24.200 -9.925 1.00 0.00 N ATOM 470 CA GLN B 446 -14.510 24.593 -11.312 1.00 0.00 C ATOM 471 C GLN B 446 -15.549 25.705 -11.433 1.00 0.00 C ATOM 472 O GLN B 446 -15.454 26.535 -12.338 1.00 0.00 O ATOM 473 CB GLN B 446 -14.976 23.367 -12.097 1.00 0.00 C ATOM 474 CG GLN B 446 -13.999 22.195 -11.963 1.00 0.00 C ATOM 475 CD GLN B 446 -12.656 22.486 -12.625 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.545 23.369 -13.469 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.628 21.739 -12.241 1.00 0.00 N ATOM 0 H GLN B 446 -15.159 24.084 -9.387 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.572 24.976 -11.713 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.960 23.061 -11.741 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.085 23.630 -13.149 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.842 21.974 -10.907 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.438 21.305 -12.413 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.760 21.014 -11.536 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.706 21.890 -12.651 1.00 0.00 H new ATOM 486 N CYS B 447 -16.531 25.724 -10.527 1.00 0.00 N ATOM 487 CA CYS B 447 -17.588 26.728 -10.540 1.00 0.00 C ATOM 488 C CYS B 447 -17.817 27.332 -9.147 1.00 0.00 C ATOM 489 O CYS B 447 -18.725 28.142 -8.969 1.00 0.00 O ATOM 490 CB CYS B 447 -18.867 26.106 -11.104 1.00 0.00 C ATOM 491 SG CYS B 447 -19.356 24.698 -10.077 1.00 0.00 S ATOM 0 H CYS B 447 -16.612 25.046 -9.769 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.282 27.553 -11.184 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.665 26.848 -11.127 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.704 25.781 -12.132 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.300 24.169 -9.534 1.00 0.00 H new ATOM 496 N LYS B 448 -16.994 26.940 -8.169 1.00 0.00 N ATOM 497 CA LYS B 448 -17.037 27.472 -6.808 1.00 0.00 C ATOM 498 C LYS B 448 -18.401 27.317 -6.131 1.00 0.00 C ATOM 499 O LYS B 448 -18.679 27.995 -5.143 1.00 0.00 O ATOM 500 CB LYS B 448 -16.548 28.922 -6.788 1.00 0.00 C ATOM 501 CG LYS B 448 -15.060 28.982 -7.132 1.00 0.00 C ATOM 502 CD LYS B 448 -14.554 30.428 -7.152 1.00 0.00 C ATOM 503 CE LYS B 448 -14.815 31.141 -5.820 1.00 0.00 C ATOM 504 NZ LYS B 448 -14.169 30.441 -4.689 1.00 0.00 N ATOM 0 H LYS B 448 -16.270 26.234 -8.305 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.356 26.866 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.118 29.516 -7.503 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.719 29.358 -5.804 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.492 28.405 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.890 28.521 -8.105 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -13.485 30.436 -7.365 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -15.044 30.973 -7.958 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -14.442 32.164 -5.876 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -15.889 31.202 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -13.693 31.135 -4.078 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.890 29.932 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.470 29.763 -5.054 1.00 0.00 H new ATOM 518 N ALA B 449 -19.260 26.436 -6.650 1.00 0.00 N ATOM 519 CA ALA B 449 -20.523 26.138 -5.994 1.00 0.00 C ATOM 520 C ALA B 449 -20.241 25.489 -4.636 1.00 0.00 C ATOM 521 O ALA B 449 -19.328 24.673 -4.526 1.00 0.00 O ATOM 522 CB ALA B 449 -21.356 25.218 -6.882 1.00 0.00 C ATOM 0 H ALA B 449 -19.100 25.923 -7.517 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.089 27.055 -5.831 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.302 24.995 -6.389 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.550 25.710 -7.835 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.811 24.290 -7.057 1.00 0.00 H new ATOM 528 N PRO B 450 -21.007 25.836 -3.596 1.00 0.00 N ATOM 529 CA PRO B 450 -20.778 25.353 -2.247 1.00 0.00 C ATOM 530 C PRO B 450 -21.097 23.861 -2.142 1.00 0.00 C ATOM 531 O PRO B 450 -21.964 23.355 -2.854 1.00 0.00 O ATOM 532 CB PRO B 450 -21.702 26.178 -1.352 1.00 0.00 C ATOM 533 CG PRO B 450 -22.828 26.617 -2.290 1.00 0.00 C ATOM 534 CD PRO B 450 -22.147 26.729 -3.653 1.00 0.00 C ATOM 0 HA PRO B 450 -19.735 25.464 -1.951 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.083 25.587 -0.519 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.182 27.035 -0.923 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.640 25.890 -2.307 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.259 27.569 -1.979 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.828 26.444 -4.455 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.832 27.754 -3.850 1.00 0.00 H new ATOM 542 N LYS B 451 -20.393 23.161 -1.247 1.00 0.00 N ATOM 543 CA LYS B 451 -20.678 21.761 -0.954 1.00 0.00 C ATOM 544 C LYS B 451 -22.033 21.636 -0.247 1.00 0.00 C ATOM 545 O LYS B 451 -22.893 20.901 -0.729 1.00 0.00 O ATOM 546 CB LYS B 451 -19.527 21.168 -0.136 1.00 0.00 C ATOM 547 CG LYS B 451 -19.830 19.734 0.322 1.00 0.00 C ATOM 548 CD LYS B 451 -19.125 19.429 1.648 1.00 0.00 C ATOM 549 CE LYS B 451 -17.647 19.807 1.564 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.944 19.512 2.829 1.00 0.00 N ATOM 0 H LYS B 451 -19.616 23.549 -0.711 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.752 21.189 -1.879 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.616 21.173 -0.734 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.340 21.796 0.735 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.906 19.604 0.438 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.504 19.027 -0.440 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.603 19.982 2.457 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.223 18.369 1.884 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.176 19.260 0.748 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.554 20.868 1.333 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.390 20.343 3.120 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.640 19.283 3.568 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.307 18.702 2.691 1.00 0.00 H new ATOM 564 N PRO B 452 -22.247 22.338 0.880 1.00 0.00 N ATOM 565 CA PRO B 452 -23.549 22.432 1.518 1.00 0.00 C ATOM 566 C PRO B 452 -24.522 23.243 0.659 1.00 0.00 C ATOM 567 O PRO B 452 -24.159 23.742 -0.407 1.00 0.00 O ATOM 568 CB PRO B 452 -23.307 23.135 2.855 1.00 0.00 C ATOM 569 CG PRO B 452 -22.033 23.945 2.616 1.00 0.00 C ATOM 570 CD PRO B 452 -21.254 23.082 1.631 1.00 0.00 C ATOM 0 HA PRO B 452 -23.995 21.447 1.653 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.145 23.778 3.126 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.179 22.418 3.666 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.253 24.929 2.203 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.477 24.104 3.540 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.645 23.698 0.969 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.575 22.409 2.154 1.00 0.00 H new