USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 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= 0.147 K(o=0.3,f=-1) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -132:sc= 0.156 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -173:sc= -2.51! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.368 K(o=-1.2,f=-8.4!) USER MOD Set 2.3: B 433 CYS SG : rot 144:sc= -0.129! USER MOD Set 2.4: B 435 ASN : amide:sc= 0 K(o=-1.2,f=-2.2) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.187 K(o=-1.2,f=-4.6!) USER MOD Set 2.6: B 444 CYS SG : rot 137:sc= 2.49! USER MOD Set 2.7: B 447 CYS SG : rot -32:sc= -0.535! 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 180:sc= -0.0253 (180deg=-0.0253) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.112 K(o=-0.11,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.140 14.828 -2.513 1.00 0.00 N ATOM 156 CA TRP B 426 -18.494 15.295 -2.759 1.00 0.00 C ATOM 157 C TRP B 426 -18.603 15.885 -4.160 1.00 0.00 C ATOM 158 O TRP B 426 -17.714 16.609 -4.605 1.00 0.00 O ATOM 159 CB TRP B 426 -18.877 16.313 -1.684 1.00 0.00 C ATOM 160 CG TRP B 426 -18.034 17.550 -1.622 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.909 17.697 -0.890 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.189 18.806 -2.352 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.382 18.954 -1.086 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.131 19.683 -1.984 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.150 19.313 -3.247 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.023 20.984 -2.488 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.053 20.614 -3.764 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.995 21.451 -3.383 1.00 0.00 C ATOM 0 HA TRP B 426 -19.191 14.459 -2.705 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.913 16.611 -1.846 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.835 15.820 -0.713 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.485 16.941 -0.246 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.542 19.302 -0.624 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.980 18.687 -3.542 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.202 21.620 -2.191 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.798 20.972 -4.459 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.929 22.454 -3.778 1.00 0.00 H new ATOM 179 N LYS B 427 -19.700 15.578 -4.858 1.00 0.00 N ATOM 180 CA LYS B 427 -19.894 16.025 -6.230 1.00 0.00 C ATOM 181 C LYS B 427 -20.473 17.434 -6.256 1.00 0.00 C ATOM 182 O LYS B 427 -21.288 17.787 -5.405 1.00 0.00 O ATOM 183 CB LYS B 427 -20.819 15.052 -6.964 1.00 0.00 C ATOM 184 CG LYS B 427 -20.760 15.306 -8.473 1.00 0.00 C ATOM 185 CD LYS B 427 -21.908 14.598 -9.191 1.00 0.00 C ATOM 186 CE LYS B 427 -23.219 15.328 -8.890 1.00 0.00 C ATOM 187 NZ LYS B 427 -24.356 14.665 -9.558 1.00 0.00 N ATOM 0 H LYS B 427 -20.468 15.018 -4.488 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.928 16.046 -6.735 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.524 14.025 -6.749 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.842 15.171 -6.607 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.810 16.377 -8.668 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.807 14.954 -8.868 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.726 14.582 -10.266 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.972 13.560 -8.863 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.388 15.352 -7.813 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -23.149 16.363 -9.224 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -25.234 15.178 -9.339 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -24.202 14.665 -10.587 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -24.434 13.685 -9.219 1.00 0.00 H new ATOM 201 N CYS B 428 -20.050 18.234 -7.236 1.00 0.00 N ATOM 202 CA CYS B 428 -20.551 19.582 -7.417 1.00 0.00 C ATOM 203 C CYS B 428 -22.056 19.545 -7.710 1.00 0.00 C ATOM 204 O CYS B 428 -22.495 18.768 -8.560 1.00 0.00 O ATOM 205 CB CYS B 428 -19.775 20.228 -8.563 1.00 0.00 C ATOM 206 SG CYS B 428 -20.269 21.955 -8.711 1.00 0.00 S ATOM 0 H CYS B 428 -19.349 17.958 -7.924 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.409 20.171 -6.511 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.703 20.158 -8.378 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.972 19.699 -9.496 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.718 22.475 -9.768 1.00 0.00 H new ATOM 211 N PRO B 429 -22.850 20.371 -7.013 1.00 0.00 N ATOM 212 CA PRO B 429 -24.295 20.417 -7.173 1.00 0.00 C ATOM 213 C PRO B 429 -24.697 21.072 -8.495 1.00 0.00 C ATOM 214 O PRO B 429 -25.856 20.980 -8.899 1.00 0.00 O ATOM 215 CB PRO B 429 -24.800 21.243 -5.989 1.00 0.00 C ATOM 216 CG PRO B 429 -23.621 22.151 -5.647 1.00 0.00 C ATOM 217 CD PRO B 429 -22.400 21.308 -6.001 1.00 0.00 C ATOM 0 HA PRO B 429 -24.723 19.415 -7.194 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.686 21.821 -6.253 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.073 20.608 -5.146 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.649 23.077 -6.222 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.623 22.430 -4.593 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.589 21.932 -6.378 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -22.018 20.784 -5.125 1.00 0.00 H new ATOM 225 N ASN B 430 -23.750 21.728 -9.172 1.00 0.00 N ATOM 226 CA ASN B 430 -24.019 22.383 -10.441 1.00 0.00 C ATOM 227 C ASN B 430 -24.189 21.304 -11.517 1.00 0.00 C ATOM 228 O ASN B 430 -23.293 20.481 -11.694 1.00 0.00 O ATOM 229 CB ASN B 430 -22.840 23.298 -10.785 1.00 0.00 C ATOM 230 CG ASN B 430 -23.256 24.586 -11.477 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.402 24.747 -11.888 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.310 25.513 -11.610 1.00 0.00 N ATOM 0 H ASN B 430 -22.785 21.816 -8.853 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.927 22.983 -10.384 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.302 23.544 -9.870 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.146 22.757 -11.428 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.525 26.399 -12.068 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.370 25.338 -11.254 1.00 0.00 H new ATOM 239 N PRO B 431 -25.316 21.285 -12.242 1.00 0.00 N ATOM 240 CA PRO B 431 -25.543 20.335 -13.318 1.00 0.00 C ATOM 241 C PRO B 431 -24.582 20.593 -14.479 1.00 0.00 C ATOM 242 O PRO B 431 -24.383 19.723 -15.326 1.00 0.00 O ATOM 243 CB PRO B 431 -27.001 20.546 -13.741 1.00 0.00 C ATOM 244 CG PRO B 431 -27.315 21.981 -13.313 1.00 0.00 C ATOM 245 CD PRO B 431 -26.445 22.179 -12.073 1.00 0.00 C ATOM 0 HA PRO B 431 -25.365 19.307 -13.002 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.126 20.415 -14.816 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.664 19.831 -13.253 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.067 22.697 -14.096 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.373 22.110 -13.086 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.116 23.214 -11.987 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -26.999 21.944 -11.164 1.00 0.00 H new ATOM 253 N THR B 432 -23.988 21.790 -14.513 1.00 0.00 N ATOM 254 CA THR B 432 -22.983 22.151 -15.504 1.00 0.00 C ATOM 255 C THR B 432 -21.554 21.826 -15.069 1.00 0.00 C ATOM 256 O THR B 432 -20.601 22.115 -15.792 1.00 0.00 O ATOM 257 CB THR B 432 -23.131 23.616 -15.934 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.427 24.448 -15.037 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.596 24.049 -15.970 1.00 0.00 C ATOM 0 H THR B 432 -24.195 22.536 -13.849 1.00 0.00 H new ATOM 0 HA THR B 432 -23.172 21.522 -16.374 1.00 0.00 H new ATOM 0 HB THR B 432 -22.721 23.709 -16.940 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.522 25.383 -15.315 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.660 25.092 -16.279 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.142 23.427 -16.679 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.033 23.937 -14.978 1.00 0.00 H new ATOM 267 N CYS B 433 -21.409 21.225 -13.882 1.00 0.00 N ATOM 268 CA CYS B 433 -20.113 20.919 -13.306 1.00 0.00 C ATOM 269 C CYS B 433 -19.988 19.420 -13.035 1.00 0.00 C ATOM 270 O CYS B 433 -19.214 18.729 -13.695 1.00 0.00 O ATOM 271 CB CYS B 433 -19.953 21.727 -12.018 1.00 0.00 C ATOM 272 SG CYS B 433 -18.292 21.495 -11.351 1.00 0.00 S ATOM 0 H CYS B 433 -22.196 20.940 -13.299 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.321 21.190 -14.004 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.130 22.784 -12.217 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.696 21.411 -11.286 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.881 22.605 -10.814 1.00 0.00 H new ATOM 277 N GLU B 434 -20.764 18.930 -12.060 1.00 0.00 N ATOM 278 CA GLU B 434 -20.766 17.530 -11.647 1.00 0.00 C ATOM 279 C GLU B 434 -19.361 17.009 -11.321 1.00 0.00 C ATOM 280 O GLU B 434 -19.140 15.799 -11.306 1.00 0.00 O ATOM 281 CB GLU B 434 -21.469 16.668 -12.701 1.00 0.00 C ATOM 282 CG GLU B 434 -22.940 17.079 -12.815 1.00 0.00 C ATOM 283 CD GLU B 434 -23.713 16.165 -13.767 1.00 0.00 C ATOM 284 OE1 GLU B 434 -23.066 15.315 -14.420 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.953 16.327 -13.830 1.00 0.00 O ATOM 0 H GLU B 434 -21.417 19.508 -11.531 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.329 17.460 -10.716 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.975 16.783 -13.666 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.397 15.615 -12.429 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.403 17.051 -11.828 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.004 18.108 -13.168 1.00 0.00 H new ATOM 292 N ASN B 435 -18.411 17.911 -11.056 1.00 0.00 N ATOM 293 CA ASN B 435 -17.054 17.530 -10.703 1.00 0.00 C ATOM 294 C ASN B 435 -17.021 16.930 -9.297 1.00 0.00 C ATOM 295 O ASN B 435 -17.664 17.455 -8.390 1.00 0.00 O ATOM 296 CB ASN B 435 -16.154 18.767 -10.764 1.00 0.00 C ATOM 297 CG ASN B 435 -14.725 18.450 -10.345 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.163 17.431 -10.740 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.124 19.322 -9.544 1.00 0.00 N ATOM 0 H ASN B 435 -18.567 18.919 -11.082 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.695 16.780 -11.408 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.155 19.167 -11.778 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.559 19.543 -10.115 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.165 19.156 -9.237 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.621 20.158 -9.235 1.00 0.00 H new ATOM 306 N MET B 436 -16.276 15.839 -9.110 1.00 0.00 N ATOM 307 CA MET B 436 -16.075 15.279 -7.783 1.00 0.00 C ATOM 308 C MET B 436 -14.972 16.054 -7.069 1.00 0.00 C ATOM 309 O MET B 436 -13.798 15.931 -7.418 1.00 0.00 O ATOM 310 CB MET B 436 -15.749 13.786 -7.884 1.00 0.00 C ATOM 311 CG MET B 436 -15.489 13.212 -6.492 1.00 0.00 C ATOM 312 SD MET B 436 -16.461 11.741 -6.106 1.00 0.00 S ATOM 313 CE MET B 436 -18.082 12.530 -5.968 1.00 0.00 C ATOM 0 H MET B 436 -15.806 15.332 -9.860 1.00 0.00 H new ATOM 0 HA MET B 436 -16.990 15.373 -7.198 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.576 13.256 -8.356 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.874 13.639 -8.516 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.430 12.968 -6.404 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.702 13.980 -5.749 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.834 11.778 -5.730 1.00 0.00 H new ATOM 0 HE2 MET B 436 -18.056 13.280 -5.177 1.00 0.00 H new ATOM 0 HE3 MET B 436 -18.335 13.009 -6.914 1.00 0.00 H new ATOM 323 N ASN B 437 -15.355 16.849 -6.073 1.00 0.00 N ATOM 324 CA ASN B 437 -14.433 17.679 -5.322 1.00 0.00 C ATOM 325 C ASN B 437 -13.838 16.900 -4.147 1.00 0.00 C ATOM 326 O ASN B 437 -14.491 16.014 -3.593 1.00 0.00 O ATOM 327 CB ASN B 437 -15.174 18.928 -4.838 1.00 0.00 C ATOM 328 CG ASN B 437 -15.738 19.710 -6.014 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.989 20.289 -6.797 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.059 19.728 -6.139 1.00 0.00 N ATOM 0 H ASN B 437 -16.324 16.932 -5.766 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.605 17.980 -5.964 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -15.982 18.639 -4.166 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.495 19.561 -4.267 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.491 20.237 -6.910 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.642 19.232 -5.464 1.00 0.00 H new ATOM 337 N PHE B 438 -12.602 17.238 -3.771 1.00 0.00 N ATOM 338 CA PHE B 438 -11.931 16.606 -2.650 1.00 0.00 C ATOM 339 C PHE B 438 -12.658 16.865 -1.328 1.00 0.00 C ATOM 340 O PHE B 438 -13.358 17.865 -1.186 1.00 0.00 O ATOM 341 CB PHE B 438 -10.457 17.020 -2.585 1.00 0.00 C ATOM 342 CG PHE B 438 -9.567 16.504 -3.703 1.00 0.00 C ATOM 343 CD1 PHE B 438 -9.946 15.404 -4.494 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.336 17.131 -3.942 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.087 14.931 -5.498 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.474 16.657 -4.939 1.00 0.00 C ATOM 347 CZ PHE B 438 -7.848 15.552 -5.715 1.00 0.00 C ATOM 0 H PHE B 438 -12.047 17.955 -4.238 1.00 0.00 H new ATOM 0 HA PHE B 438 -11.961 15.529 -2.815 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.406 18.109 -2.581 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.047 16.679 -1.635 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -10.899 14.923 -4.328 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.049 17.988 -3.351 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.380 14.087 -6.105 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.524 17.142 -5.109 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.183 15.179 -6.480 1.00 0.00 H new ATOM 357 N SER B 439 -12.489 15.957 -0.366 1.00 0.00 N ATOM 358 CA SER B 439 -13.228 15.989 0.890 1.00 0.00 C ATOM 359 C SER B 439 -12.951 17.250 1.702 1.00 0.00 C ATOM 360 O SER B 439 -13.795 17.667 2.492 1.00 0.00 O ATOM 361 CB SER B 439 -12.838 14.762 1.714 1.00 0.00 C ATOM 362 OG SER B 439 -11.476 14.829 2.082 1.00 0.00 O ATOM 0 H SER B 439 -11.834 15.179 -0.439 1.00 0.00 H new ATOM 0 HA SER B 439 -14.292 15.987 0.653 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.460 14.703 2.607 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.021 13.855 1.137 1.00 0.00 H new ATOM 0 HG SER B 439 -11.241 14.038 2.610 1.00 0.00 H new ATOM 368 N TRP B 440 -11.780 17.861 1.516 1.00 0.00 N ATOM 369 CA TRP B 440 -11.389 19.026 2.296 1.00 0.00 C ATOM 370 C TRP B 440 -11.844 20.341 1.665 1.00 0.00 C ATOM 371 O TRP B 440 -11.728 21.393 2.288 1.00 0.00 O ATOM 372 CB TRP B 440 -9.882 19.002 2.538 1.00 0.00 C ATOM 373 CG TRP B 440 -9.034 18.800 1.325 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.560 17.617 0.885 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.602 19.788 0.340 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.824 17.806 -0.267 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.804 19.135 -0.641 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.786 21.175 0.195 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.197 19.831 -1.692 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.186 21.879 -0.862 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.387 21.212 -1.802 1.00 0.00 C ATOM 0 H TRP B 440 -11.087 17.564 0.829 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.901 18.972 3.257 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.593 19.942 3.008 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.660 18.208 3.251 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.731 16.664 1.363 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.354 17.058 -0.778 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.398 21.707 0.908 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.587 19.306 -2.412 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.341 22.944 -0.952 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -6.921 21.762 -2.606 1.00 0.00 H new ATOM 392 N ARG B 441 -12.358 20.293 0.430 1.00 0.00 N ATOM 393 CA ARG B 441 -12.887 21.485 -0.221 1.00 0.00 C ATOM 394 C ARG B 441 -14.275 21.816 0.323 1.00 0.00 C ATOM 395 O ARG B 441 -15.034 20.915 0.674 1.00 0.00 O ATOM 396 CB ARG B 441 -12.948 21.287 -1.738 1.00 0.00 C ATOM 397 CG ARG B 441 -11.542 21.242 -2.337 1.00 0.00 C ATOM 398 CD ARG B 441 -11.639 21.212 -3.862 1.00 0.00 C ATOM 399 NE ARG B 441 -10.311 21.121 -4.478 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.440 22.129 -4.553 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.743 23.329 -4.059 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.258 21.938 -5.126 1.00 0.00 N ATOM 0 H ARG B 441 -12.416 19.443 -0.132 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.218 22.319 -0.006 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.476 20.361 -1.967 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.516 22.099 -2.193 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.970 22.112 -2.015 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.010 20.361 -1.978 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.246 20.362 -4.173 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.145 22.111 -4.214 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.034 20.224 -4.877 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.649 23.485 -3.617 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.069 24.092 -4.122 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.018 21.023 -5.507 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.590 22.706 -5.185 1.00 0.00 H new ATOM 416 N ASN B 442 -14.598 23.107 0.386 1.00 0.00 N ATOM 417 CA ASN B 442 -15.924 23.567 0.785 1.00 0.00 C ATOM 418 C ASN B 442 -16.654 24.195 -0.400 1.00 0.00 C ATOM 419 O ASN B 442 -17.827 24.551 -0.291 1.00 0.00 O ATOM 420 CB ASN B 442 -15.801 24.554 1.946 1.00 0.00 C ATOM 421 CG ASN B 442 -15.240 23.891 3.197 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.445 22.703 3.430 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.528 24.661 4.012 1.00 0.00 N ATOM 0 H ASN B 442 -13.948 23.861 0.162 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.513 22.713 1.119 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.155 25.381 1.652 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.780 24.978 2.168 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.130 24.269 4.866 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.379 25.644 3.784 1.00 0.00 H new ATOM 430 N GLU B 443 -15.953 24.332 -1.531 1.00 0.00 N ATOM 431 CA GLU B 443 -16.515 24.891 -2.750 1.00 0.00 C ATOM 432 C GLU B 443 -15.979 24.132 -3.959 1.00 0.00 C ATOM 433 O GLU B 443 -14.940 23.477 -3.878 1.00 0.00 O ATOM 434 CB GLU B 443 -16.172 26.382 -2.867 1.00 0.00 C ATOM 435 CG GLU B 443 -16.703 27.173 -1.667 1.00 0.00 C ATOM 436 CD GLU B 443 -16.441 28.671 -1.818 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.739 29.049 -2.784 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.950 29.426 -0.960 1.00 0.00 O ATOM 0 H GLU B 443 -14.975 24.055 -1.619 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.600 24.790 -2.715 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.091 26.504 -2.936 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.597 26.784 -3.787 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.774 27.000 -1.562 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.230 26.811 -0.754 1.00 0.00 H new ATOM 445 N CYS B 444 -16.696 24.224 -5.079 1.00 0.00 N ATOM 446 CA CYS B 444 -16.351 23.504 -6.292 1.00 0.00 C ATOM 447 C CYS B 444 -15.013 23.995 -6.829 1.00 0.00 C ATOM 448 O CYS B 444 -14.667 25.170 -6.699 1.00 0.00 O ATOM 449 CB CYS B 444 -17.464 23.689 -7.321 1.00 0.00 C ATOM 450 SG CYS B 444 -17.052 22.750 -8.807 1.00 0.00 S ATOM 0 H CYS B 444 -17.532 24.802 -5.165 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.251 22.440 -6.076 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.415 23.348 -6.912 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.581 24.745 -7.563 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.112 22.133 -9.238 1.00 0.00 H new ATOM 455 N ASN B 445 -14.259 23.084 -7.439 1.00 0.00 N ATOM 456 CA ASN B 445 -12.932 23.376 -7.944 1.00 0.00 C ATOM 457 C ASN B 445 -13.021 23.905 -9.377 1.00 0.00 C ATOM 458 O ASN B 445 -11.990 24.159 -10.000 1.00 0.00 O ATOM 459 CB ASN B 445 -12.120 22.081 -7.896 1.00 0.00 C ATOM 460 CG ASN B 445 -10.624 22.344 -7.806 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.192 23.445 -7.476 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.831 21.322 -8.098 1.00 0.00 N ATOM 0 H ASN B 445 -14.558 22.121 -7.595 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.449 24.142 -7.337 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.435 21.488 -7.037 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.330 21.489 -8.787 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.818 21.433 -8.053 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.234 20.425 -8.368 1.00 0.00 H new ATOM 469 N GLN B 446 -14.240 24.071 -9.905 1.00 0.00 N ATOM 470 CA GLN B 446 -14.436 24.382 -11.315 1.00 0.00 C ATOM 471 C GLN B 446 -15.482 25.478 -11.513 1.00 0.00 C ATOM 472 O GLN B 446 -15.376 26.260 -12.458 1.00 0.00 O ATOM 473 CB GLN B 446 -14.880 23.108 -12.036 1.00 0.00 C ATOM 474 CG GLN B 446 -13.886 21.964 -11.830 1.00 0.00 C ATOM 475 CD GLN B 446 -12.548 22.234 -12.508 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.452 23.050 -13.422 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.498 21.548 -12.065 1.00 0.00 N ATOM 0 H GLN B 446 -15.105 23.994 -9.370 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.496 24.750 -11.725 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.862 22.807 -11.671 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.985 23.311 -13.102 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.726 21.812 -10.763 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.311 21.041 -12.224 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.611 20.878 -11.304 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.580 21.692 -12.486 1.00 0.00 H new ATOM 486 N CYS B 447 -16.483 25.538 -10.631 1.00 0.00 N ATOM 487 CA CYS B 447 -17.539 26.539 -10.712 1.00 0.00 C ATOM 488 C CYS B 447 -17.781 27.229 -9.361 1.00 0.00 C ATOM 489 O CYS B 447 -18.693 28.046 -9.236 1.00 0.00 O ATOM 490 CB CYS B 447 -18.814 25.895 -11.259 1.00 0.00 C ATOM 491 SG CYS B 447 -19.305 24.523 -10.182 1.00 0.00 S ATOM 0 H CYS B 447 -16.580 24.895 -9.845 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.222 27.323 -11.399 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.614 26.634 -11.313 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.646 25.533 -12.273 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.244 23.970 -9.673 1.00 0.00 H new ATOM 496 N LYS B 448 -16.959 26.899 -8.355 1.00 0.00 N ATOM 497 CA LYS B 448 -16.984 27.526 -7.039 1.00 0.00 C ATOM 498 C LYS B 448 -18.341 27.409 -6.335 1.00 0.00 C ATOM 499 O LYS B 448 -18.612 28.148 -5.389 1.00 0.00 O ATOM 500 CB LYS B 448 -16.518 28.985 -7.137 1.00 0.00 C ATOM 501 CG LYS B 448 -15.100 29.052 -7.711 1.00 0.00 C ATOM 502 CD LYS B 448 -14.614 30.502 -7.739 1.00 0.00 C ATOM 503 CE LYS B 448 -13.199 30.556 -8.312 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.700 31.945 -8.369 1.00 0.00 N ATOM 0 H LYS B 448 -16.247 26.174 -8.442 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.285 26.975 -6.410 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.201 29.550 -7.771 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.541 29.448 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.425 28.445 -7.107 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.087 28.636 -8.718 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.286 31.110 -8.345 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.626 30.920 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.531 29.952 -7.698 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -13.192 30.123 -9.312 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.737 31.952 -8.762 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.325 32.514 -8.975 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.686 32.348 -7.410 1.00 0.00 H new ATOM 518 N ALA B 449 -19.201 26.488 -6.785 1.00 0.00 N ATOM 519 CA ALA B 449 -20.466 26.235 -6.116 1.00 0.00 C ATOM 520 C ALA B 449 -20.199 25.630 -4.735 1.00 0.00 C ATOM 521 O ALA B 449 -19.287 24.819 -4.592 1.00 0.00 O ATOM 522 CB ALA B 449 -21.317 25.295 -6.973 1.00 0.00 C ATOM 0 H ALA B 449 -19.037 25.910 -7.609 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.012 27.169 -5.984 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.266 25.105 -6.472 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.505 25.756 -7.942 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.787 24.353 -7.116 1.00 0.00 H new ATOM 528 N PRO B 450 -20.978 26.009 -3.716 1.00 0.00 N ATOM 529 CA PRO B 450 -20.765 25.566 -2.351 1.00 0.00 C ATOM 530 C PRO B 450 -21.093 24.082 -2.193 1.00 0.00 C ATOM 531 O PRO B 450 -21.954 23.552 -2.899 1.00 0.00 O ATOM 532 CB PRO B 450 -21.696 26.427 -1.492 1.00 0.00 C ATOM 533 CG PRO B 450 -22.810 26.828 -2.460 1.00 0.00 C ATOM 534 CD PRO B 450 -22.116 26.899 -3.815 1.00 0.00 C ATOM 0 HA PRO B 450 -19.722 25.678 -2.053 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.086 25.869 -0.641 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.179 27.299 -1.092 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.618 26.096 -2.464 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.250 27.787 -2.187 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.787 26.589 -4.616 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.799 27.917 -4.040 1.00 0.00 H new ATOM 542 N LYS B 451 -20.405 23.410 -1.260 1.00 0.00 N ATOM 543 CA LYS B 451 -20.691 22.026 -0.911 1.00 0.00 C ATOM 544 C LYS B 451 -22.050 21.929 -0.210 1.00 0.00 C ATOM 545 O LYS B 451 -22.907 21.172 -0.664 1.00 0.00 O ATOM 546 CB LYS B 451 -19.553 21.462 -0.055 1.00 0.00 C ATOM 547 CG LYS B 451 -19.860 20.050 0.452 1.00 0.00 C ATOM 548 CD LYS B 451 -19.194 19.806 1.809 1.00 0.00 C ATOM 549 CE LYS B 451 -17.712 20.176 1.747 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.049 19.948 3.041 1.00 0.00 N ATOM 0 H LYS B 451 -19.635 23.818 -0.730 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.752 21.421 -1.816 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.634 21.445 -0.640 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.378 22.122 0.795 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.938 19.917 0.541 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.506 19.314 -0.270 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.692 20.397 2.578 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.303 18.759 2.092 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.220 19.585 0.975 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.608 21.223 1.462 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.487 20.785 3.295 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.767 19.777 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.424 19.120 2.970 1.00 0.00 H new ATOM 564 N PRO B 452 -22.274 22.676 0.889 1.00 0.00 N ATOM 565 CA PRO B 452 -23.586 22.792 1.500 1.00 0.00 C ATOM 566 C PRO B 452 -24.546 23.533 0.575 1.00 0.00 C ATOM 567 O PRO B 452 -24.128 24.128 -0.421 1.00 0.00 O ATOM 568 CB PRO B 452 -23.370 23.563 2.804 1.00 0.00 C ATOM 569 CG PRO B 452 -22.090 24.359 2.554 1.00 0.00 C ATOM 570 CD PRO B 452 -21.293 23.456 1.618 1.00 0.00 C ATOM 0 HA PRO B 452 -24.032 21.815 1.688 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.212 24.219 3.024 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.261 22.889 3.653 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.300 25.326 2.097 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.550 24.555 3.481 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.678 24.044 0.937 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.618 22.809 2.179 1.00 0.00 H new