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= 0.345 K(o=0.73,f=-1.8) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -133:sc= 0.382 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -173:sc= -2.38! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.37 K(o=-1.1,f=-8.8!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= -0.469! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.314 K(o=-1.1,f=-3.2) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.405 K(o=-1.1,f=-5.5!) USER MOD Set 2.6: B 444 CYS SG : rot 136:sc= 1.97! USER MOD Set 2.7: B 447 CYS SG : rot -31:sc= -0.546! 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 -165:sc= -1.14 (180deg=-1.53) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.012 K(o=-0.012,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.145 14.825 -2.384 1.00 0.00 N ATOM 156 CA TRP B 426 -18.470 15.317 -2.718 1.00 0.00 C ATOM 157 C TRP B 426 -18.488 15.886 -4.130 1.00 0.00 C ATOM 158 O TRP B 426 -17.549 16.563 -4.551 1.00 0.00 O ATOM 159 CB TRP B 426 -18.895 16.357 -1.685 1.00 0.00 C ATOM 160 CG TRP B 426 -18.055 17.598 -1.626 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.936 17.761 -0.887 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.216 18.846 -2.368 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.418 19.021 -1.092 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.165 19.733 -2.005 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.171 19.334 -3.277 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.067 21.028 -2.524 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.079 20.630 -3.805 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.030 21.478 -3.431 1.00 0.00 C ATOM 0 HA TRP B 426 -19.184 14.494 -2.694 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.925 16.647 -1.892 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.887 15.888 -0.701 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.511 17.014 -0.233 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.585 19.382 -0.626 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.992 18.698 -3.575 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.254 21.674 -2.226 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.824 20.977 -4.506 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.965 22.475 -3.841 1.00 0.00 H new ATOM 179 N LYS B 427 -19.563 15.607 -4.874 1.00 0.00 N ATOM 180 CA LYS B 427 -19.690 16.058 -6.248 1.00 0.00 C ATOM 181 C LYS B 427 -20.351 17.430 -6.289 1.00 0.00 C ATOM 182 O LYS B 427 -21.218 17.729 -5.470 1.00 0.00 O ATOM 183 CB LYS B 427 -20.496 15.033 -7.044 1.00 0.00 C ATOM 184 CG LYS B 427 -20.470 15.355 -8.542 1.00 0.00 C ATOM 185 CD LYS B 427 -21.564 14.585 -9.277 1.00 0.00 C ATOM 186 CE LYS B 427 -22.928 15.182 -8.927 1.00 0.00 C ATOM 187 NZ LYS B 427 -24.016 14.468 -9.620 1.00 0.00 N ATOM 0 H LYS B 427 -20.359 15.066 -4.537 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.702 16.150 -6.699 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.089 14.036 -6.876 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.527 15.021 -6.689 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.608 16.426 -8.692 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.496 15.098 -8.958 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.398 14.634 -10.353 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.533 13.532 -8.998 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.085 15.131 -7.849 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.948 16.236 -9.203 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.929 14.894 -9.364 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.877 14.538 -10.648 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -24.010 13.467 -9.337 1.00 0.00 H new ATOM 201 N CYS B 428 -19.939 18.260 -7.246 1.00 0.00 N ATOM 202 CA CYS B 428 -20.491 19.591 -7.421 1.00 0.00 C ATOM 203 C CYS B 428 -21.995 19.500 -7.708 1.00 0.00 C ATOM 204 O CYS B 428 -22.408 18.722 -8.572 1.00 0.00 O ATOM 205 CB CYS B 428 -19.746 20.278 -8.564 1.00 0.00 C ATOM 206 SG CYS B 428 -20.300 21.989 -8.679 1.00 0.00 S ATOM 0 H CYS B 428 -19.211 18.022 -7.920 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.365 20.179 -6.512 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.671 20.241 -8.389 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.934 19.757 -9.503 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.786 22.541 -9.738 1.00 0.00 H new ATOM 211 N PRO B 429 -22.817 20.285 -6.994 1.00 0.00 N ATOM 212 CA PRO B 429 -24.264 20.285 -7.144 1.00 0.00 C ATOM 213 C PRO B 429 -24.693 20.953 -8.451 1.00 0.00 C ATOM 214 O PRO B 429 -25.844 20.821 -8.862 1.00 0.00 O ATOM 215 CB PRO B 429 -24.790 21.064 -5.941 1.00 0.00 C ATOM 216 CG PRO B 429 -23.643 22.014 -5.591 1.00 0.00 C ATOM 217 CD PRO B 429 -22.392 21.224 -5.969 1.00 0.00 C ATOM 0 HA PRO B 429 -24.660 19.270 -7.183 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.701 21.610 -6.185 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.029 20.402 -5.109 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.711 22.947 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.648 22.275 -4.533 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.610 21.884 -6.343 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.982 20.702 -5.105 1.00 0.00 H new ATOM 225 N ASN B 430 -23.778 21.673 -9.107 1.00 0.00 N ATOM 226 CA ASN B 430 -24.078 22.352 -10.359 1.00 0.00 C ATOM 227 C ASN B 430 -24.237 21.291 -11.453 1.00 0.00 C ATOM 228 O ASN B 430 -23.326 20.484 -11.648 1.00 0.00 O ATOM 229 CB ASN B 430 -22.912 23.292 -10.695 1.00 0.00 C ATOM 230 CG ASN B 430 -23.353 24.604 -11.335 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.509 24.773 -11.707 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.416 25.535 -11.466 1.00 0.00 N ATOM 0 H ASN B 430 -22.819 21.798 -8.784 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.996 22.934 -10.282 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.357 23.511 -9.782 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.226 22.780 -11.370 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.646 26.434 -11.890 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.466 25.352 -11.142 1.00 0.00 H new ATOM 239 N PRO B 431 -25.368 21.271 -12.175 1.00 0.00 N ATOM 240 CA PRO B 431 -25.595 20.324 -13.251 1.00 0.00 C ATOM 241 C PRO B 431 -24.650 20.592 -14.424 1.00 0.00 C ATOM 242 O PRO B 431 -24.447 19.723 -15.270 1.00 0.00 O ATOM 243 CB PRO B 431 -27.056 20.515 -13.664 1.00 0.00 C ATOM 244 CG PRO B 431 -27.380 21.947 -13.232 1.00 0.00 C ATOM 245 CD PRO B 431 -26.499 22.161 -12.004 1.00 0.00 C ATOM 0 HA PRO B 431 -25.401 19.300 -12.934 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.188 20.383 -14.738 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.707 19.793 -13.172 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.151 22.665 -14.020 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.437 22.064 -12.992 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.174 23.199 -11.931 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.042 21.932 -11.087 1.00 0.00 H new ATOM 253 N THR B 432 -24.074 21.797 -14.467 1.00 0.00 N ATOM 254 CA THR B 432 -23.091 22.172 -15.476 1.00 0.00 C ATOM 255 C THR B 432 -21.650 21.870 -15.049 1.00 0.00 C ATOM 256 O THR B 432 -20.713 22.162 -15.790 1.00 0.00 O ATOM 257 CB THR B 432 -23.267 23.629 -15.902 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.572 24.474 -15.008 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.744 24.032 -15.923 1.00 0.00 C ATOM 0 H THR B 432 -24.280 22.539 -13.799 1.00 0.00 H new ATOM 0 HA THR B 432 -23.280 21.544 -16.347 1.00 0.00 H new ATOM 0 HB THR B 432 -22.866 23.732 -16.910 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.685 25.407 -15.285 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.832 25.074 -16.230 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.284 23.399 -16.627 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.169 23.910 -14.927 1.00 0.00 H new ATOM 267 N CYS B 433 -21.479 21.291 -13.854 1.00 0.00 N ATOM 268 CA CYS B 433 -20.169 21.013 -13.292 1.00 0.00 C ATOM 269 C CYS B 433 -20.004 19.515 -13.043 1.00 0.00 C ATOM 270 O CYS B 433 -19.232 18.847 -13.732 1.00 0.00 O ATOM 271 CB CYS B 433 -20.013 21.806 -11.998 1.00 0.00 C ATOM 272 SG CYS B 433 -18.345 21.578 -11.346 1.00 0.00 S ATOM 0 H CYS B 433 -22.253 21.005 -13.255 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.392 21.316 -13.993 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.201 22.864 -12.183 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.749 21.475 -11.266 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.976 22.651 -10.712 1.00 0.00 H new ATOM 277 N GLU B 434 -20.737 18.993 -12.050 1.00 0.00 N ATOM 278 CA GLU B 434 -20.698 17.588 -11.666 1.00 0.00 C ATOM 279 C GLU B 434 -19.271 17.090 -11.390 1.00 0.00 C ATOM 280 O GLU B 434 -19.015 15.889 -11.433 1.00 0.00 O ATOM 281 CB GLU B 434 -21.420 16.727 -12.710 1.00 0.00 C ATOM 282 CG GLU B 434 -22.903 17.115 -12.754 1.00 0.00 C ATOM 283 CD GLU B 434 -23.702 16.222 -13.707 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.948 16.343 -13.689 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.065 15.435 -14.443 1.00 0.00 O ATOM 0 H GLU B 434 -21.381 19.549 -11.487 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.231 17.491 -10.720 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.966 16.869 -13.691 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.316 15.671 -12.461 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.326 17.045 -11.752 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.996 18.155 -13.068 1.00 0.00 H new ATOM 292 N ASN B 435 -18.340 18.008 -11.112 1.00 0.00 N ATOM 293 CA ASN B 435 -16.966 17.642 -10.804 1.00 0.00 C ATOM 294 C ASN B 435 -16.890 16.969 -9.435 1.00 0.00 C ATOM 295 O ASN B 435 -17.593 17.364 -8.506 1.00 0.00 O ATOM 296 CB ASN B 435 -16.100 18.900 -10.823 1.00 0.00 C ATOM 297 CG ASN B 435 -14.639 18.562 -10.577 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.061 17.732 -11.274 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.030 19.206 -9.589 1.00 0.00 N ATOM 0 H ASN B 435 -18.520 19.012 -11.096 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.602 16.937 -11.551 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.203 19.402 -11.785 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.449 19.597 -10.061 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.048 19.018 -9.387 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.544 19.889 -9.032 1.00 0.00 H new ATOM 306 N MET B 436 -16.032 15.955 -9.304 1.00 0.00 N ATOM 307 CA MET B 436 -15.811 15.286 -8.031 1.00 0.00 C ATOM 308 C MET B 436 -14.798 16.083 -7.207 1.00 0.00 C ATOM 309 O MET B 436 -13.594 15.989 -7.435 1.00 0.00 O ATOM 310 CB MET B 436 -15.309 13.862 -8.284 1.00 0.00 C ATOM 311 CG MET B 436 -15.074 13.114 -6.967 1.00 0.00 C ATOM 312 SD MET B 436 -16.359 11.917 -6.531 1.00 0.00 S ATOM 313 CE MET B 436 -17.667 13.069 -6.073 1.00 0.00 C ATOM 0 H MET B 436 -15.477 15.581 -10.074 1.00 0.00 H new ATOM 0 HA MET B 436 -16.745 15.230 -7.472 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.036 13.320 -8.888 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.382 13.897 -8.856 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.118 12.593 -7.027 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.989 13.844 -6.162 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.446 12.537 -5.526 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.254 13.856 -5.442 1.00 0.00 H new ATOM 0 HE3 MET B 436 -18.094 13.512 -6.973 1.00 0.00 H new ATOM 323 N ASN B 437 -15.287 16.874 -6.249 1.00 0.00 N ATOM 324 CA ASN B 437 -14.428 17.688 -5.402 1.00 0.00 C ATOM 325 C ASN B 437 -13.928 16.874 -4.212 1.00 0.00 C ATOM 326 O ASN B 437 -14.629 15.990 -3.717 1.00 0.00 O ATOM 327 CB ASN B 437 -15.203 18.922 -4.936 1.00 0.00 C ATOM 328 CG ASN B 437 -15.686 19.750 -6.118 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.900 20.126 -6.983 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.978 20.042 -6.156 1.00 0.00 N ATOM 0 H ASN B 437 -16.282 16.964 -6.044 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.557 18.012 -5.971 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.057 18.612 -4.333 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.567 19.534 -4.296 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.353 20.599 -6.924 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.598 19.710 -5.417 1.00 0.00 H new ATOM 337 N PHE B 438 -12.710 17.172 -3.746 1.00 0.00 N ATOM 338 CA PHE B 438 -12.124 16.463 -2.624 1.00 0.00 C ATOM 339 C PHE B 438 -12.791 16.795 -1.291 1.00 0.00 C ATOM 340 O PHE B 438 -13.434 17.836 -1.157 1.00 0.00 O ATOM 341 CB PHE B 438 -10.604 16.663 -2.587 1.00 0.00 C ATOM 342 CG PHE B 438 -9.848 16.021 -3.735 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.640 16.586 -4.170 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.337 14.866 -4.369 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.907 15.988 -5.200 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.613 14.280 -5.415 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.394 14.834 -5.824 1.00 0.00 C ATOM 0 H PHE B 438 -12.116 17.904 -4.136 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.315 15.401 -2.781 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.393 17.732 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.222 16.260 -1.649 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.273 17.490 -3.706 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.272 14.430 -4.049 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.966 16.416 -5.513 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.996 13.398 -5.907 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.830 14.371 -6.620 1.00 0.00 H new ATOM 357 N SER B 439 -12.642 15.901 -0.306 1.00 0.00 N ATOM 358 CA SER B 439 -13.358 15.999 0.958 1.00 0.00 C ATOM 359 C SER B 439 -13.023 17.279 1.723 1.00 0.00 C ATOM 360 O SER B 439 -13.855 17.785 2.476 1.00 0.00 O ATOM 361 CB SER B 439 -13.000 14.778 1.808 1.00 0.00 C ATOM 362 OG SER B 439 -13.669 14.840 3.054 1.00 0.00 O ATOM 0 H SER B 439 -12.022 15.094 -0.369 1.00 0.00 H new ATOM 0 HA SER B 439 -14.427 16.030 0.746 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.278 13.865 1.282 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.922 14.739 1.967 1.00 0.00 H new ATOM 0 HG SER B 439 -13.435 14.054 3.590 1.00 0.00 H new ATOM 368 N TRP B 440 -11.810 17.812 1.536 1.00 0.00 N ATOM 369 CA TRP B 440 -11.371 18.989 2.269 1.00 0.00 C ATOM 370 C TRP B 440 -11.843 20.298 1.631 1.00 0.00 C ATOM 371 O TRP B 440 -11.715 21.357 2.243 1.00 0.00 O ATOM 372 CB TRP B 440 -9.853 18.964 2.429 1.00 0.00 C ATOM 373 CG TRP B 440 -9.079 18.646 1.190 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.663 17.418 0.816 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.665 19.542 0.117 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.995 17.497 -0.383 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.959 18.789 -0.860 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.805 20.924 -0.122 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.391 19.376 -1.996 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.252 21.523 -1.262 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.536 20.753 -2.198 1.00 0.00 C ATOM 0 H TRP B 440 -11.120 17.442 0.882 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.835 18.953 3.255 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.528 19.936 2.799 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.598 18.230 3.194 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.830 16.509 1.375 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.578 16.698 -0.860 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.348 21.532 0.586 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.847 18.773 -2.708 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.376 22.584 -1.424 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.101 21.223 -3.068 1.00 0.00 H new ATOM 392 N ARG B 441 -12.388 20.244 0.411 1.00 0.00 N ATOM 393 CA ARG B 441 -12.925 21.434 -0.239 1.00 0.00 C ATOM 394 C ARG B 441 -14.306 21.766 0.322 1.00 0.00 C ATOM 395 O ARG B 441 -15.057 20.867 0.700 1.00 0.00 O ATOM 396 CB ARG B 441 -13.004 21.234 -1.754 1.00 0.00 C ATOM 397 CG ARG B 441 -11.606 21.218 -2.370 1.00 0.00 C ATOM 398 CD ARG B 441 -11.715 21.237 -3.899 1.00 0.00 C ATOM 399 NE ARG B 441 -10.389 21.234 -4.523 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.612 22.315 -4.632 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.018 23.499 -4.176 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.416 22.208 -5.204 1.00 0.00 N ATOM 0 H ARG B 441 -12.467 19.390 -0.141 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.253 22.268 -0.037 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.515 20.297 -1.976 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.595 22.034 -2.201 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.036 22.081 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.065 20.329 -2.045 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.281 20.369 -4.237 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.268 22.121 -4.216 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.038 20.352 -4.897 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.934 23.589 -3.736 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.413 24.315 -4.267 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.098 21.305 -5.556 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.817 23.029 -5.291 1.00 0.00 H new ATOM 416 N ASN B 442 -14.641 23.060 0.367 1.00 0.00 N ATOM 417 CA ASN B 442 -15.971 23.515 0.752 1.00 0.00 C ATOM 418 C ASN B 442 -16.671 24.179 -0.434 1.00 0.00 C ATOM 419 O ASN B 442 -17.856 24.503 -0.358 1.00 0.00 O ATOM 420 CB ASN B 442 -15.871 24.468 1.945 1.00 0.00 C ATOM 421 CG ASN B 442 -15.320 23.769 3.179 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.543 22.579 3.377 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.599 24.509 4.016 1.00 0.00 N ATOM 0 H ASN B 442 -13.996 23.816 0.137 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.571 22.656 1.052 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.228 25.309 1.686 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.857 24.877 2.168 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.208 24.090 4.860 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.437 25.496 3.814 1.00 0.00 H new ATOM 430 N GLU B 443 -15.933 24.377 -1.529 1.00 0.00 N ATOM 431 CA GLU B 443 -16.453 24.956 -2.756 1.00 0.00 C ATOM 432 C GLU B 443 -15.960 24.154 -3.955 1.00 0.00 C ATOM 433 O GLU B 443 -14.949 23.459 -3.871 1.00 0.00 O ATOM 434 CB GLU B 443 -16.019 26.421 -2.888 1.00 0.00 C ATOM 435 CG GLU B 443 -16.295 27.219 -1.609 1.00 0.00 C ATOM 436 CD GLU B 443 -15.142 27.159 -0.602 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.285 27.806 0.462 1.00 0.00 O ATOM 438 OE2 GLU B 443 -14.132 26.478 -0.894 1.00 0.00 O ATOM 0 H GLU B 443 -14.944 24.134 -1.582 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.542 24.921 -2.724 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.955 26.464 -3.120 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.546 26.881 -3.724 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -16.486 28.259 -1.871 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -17.201 26.837 -1.138 1.00 0.00 H new ATOM 445 N CYS B 444 -16.682 24.256 -5.070 1.00 0.00 N ATOM 446 CA CYS B 444 -16.358 23.522 -6.277 1.00 0.00 C ATOM 447 C CYS B 444 -15.012 23.980 -6.830 1.00 0.00 C ATOM 448 O CYS B 444 -14.632 25.141 -6.682 1.00 0.00 O ATOM 449 CB CYS B 444 -17.473 23.707 -7.301 1.00 0.00 C ATOM 450 SG CYS B 444 -17.089 22.737 -8.773 1.00 0.00 S ATOM 0 H CYS B 444 -17.506 24.851 -5.155 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.275 22.460 -6.047 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.427 23.390 -6.880 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.574 24.761 -7.561 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.159 22.117 -9.175 1.00 0.00 H new ATOM 455 N ASN B 445 -14.296 23.059 -7.473 1.00 0.00 N ATOM 456 CA ASN B 445 -12.963 23.319 -7.987 1.00 0.00 C ATOM 457 C ASN B 445 -13.043 23.830 -9.427 1.00 0.00 C ATOM 458 O ASN B 445 -12.012 24.032 -10.065 1.00 0.00 O ATOM 459 CB ASN B 445 -12.167 22.014 -7.918 1.00 0.00 C ATOM 460 CG ASN B 445 -10.670 22.260 -7.881 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.213 23.365 -7.595 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.898 21.220 -8.167 1.00 0.00 N ATOM 0 H ASN B 445 -14.629 22.111 -7.650 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.468 24.086 -7.391 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.464 21.455 -7.031 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.411 21.395 -8.781 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.883 21.320 -8.155 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.319 20.321 -8.399 1.00 0.00 H new ATOM 469 N GLN B 446 -14.263 24.033 -9.945 1.00 0.00 N ATOM 470 CA GLN B 446 -14.463 24.349 -11.353 1.00 0.00 C ATOM 471 C GLN B 446 -15.487 25.466 -11.544 1.00 0.00 C ATOM 472 O GLN B 446 -15.373 26.257 -12.478 1.00 0.00 O ATOM 473 CB GLN B 446 -14.943 23.087 -12.067 1.00 0.00 C ATOM 474 CG GLN B 446 -13.962 21.924 -11.897 1.00 0.00 C ATOM 475 CD GLN B 446 -12.648 22.182 -12.620 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.564 23.034 -13.502 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.609 21.444 -12.255 1.00 0.00 N ATOM 0 H GLN B 446 -15.125 23.982 -9.401 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.518 24.697 -11.770 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.919 22.798 -11.676 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.074 23.298 -13.128 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.768 21.764 -10.836 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.414 21.009 -12.280 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.713 20.745 -11.519 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.706 21.575 -12.710 1.00 0.00 H new ATOM 486 N CYS B 447 -16.489 25.532 -10.664 1.00 0.00 N ATOM 487 CA CYS B 447 -17.538 26.547 -10.740 1.00 0.00 C ATOM 488 C CYS B 447 -17.757 27.244 -9.393 1.00 0.00 C ATOM 489 O CYS B 447 -18.653 28.079 -9.267 1.00 0.00 O ATOM 490 CB CYS B 447 -18.820 25.896 -11.264 1.00 0.00 C ATOM 491 SG CYS B 447 -19.319 24.568 -10.141 1.00 0.00 S ATOM 0 H CYS B 447 -16.594 24.885 -9.882 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.229 27.330 -11.433 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.613 26.639 -11.342 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.656 25.498 -12.266 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.263 24.035 -9.602 1.00 0.00 H new ATOM 496 N LYS B 448 -16.939 26.904 -8.389 1.00 0.00 N ATOM 497 CA LYS B 448 -16.952 27.536 -7.070 1.00 0.00 C ATOM 498 C LYS B 448 -18.308 27.433 -6.365 1.00 0.00 C ATOM 499 O LYS B 448 -18.559 28.172 -5.416 1.00 0.00 O ATOM 500 CB LYS B 448 -16.471 28.987 -7.172 1.00 0.00 C ATOM 501 CG LYS B 448 -15.058 29.031 -7.761 1.00 0.00 C ATOM 502 CD LYS B 448 -14.520 30.462 -7.758 1.00 0.00 C ATOM 503 CE LYS B 448 -15.395 31.370 -8.619 1.00 0.00 C ATOM 504 NZ LYS B 448 -14.866 32.744 -8.641 1.00 0.00 N ATOM 0 H LYS B 448 -16.238 26.168 -8.475 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.256 26.982 -6.441 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.153 29.562 -7.799 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.477 29.451 -6.186 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.396 28.386 -7.182 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.070 28.643 -8.780 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.488 30.842 -6.737 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -13.497 30.472 -8.134 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -15.443 30.978 -9.635 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -16.414 31.375 -8.231 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -15.478 33.342 -9.232 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.843 33.123 -7.673 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.903 32.739 -9.033 1.00 0.00 H new ATOM 518 N ALA B 449 -19.180 26.525 -6.811 1.00 0.00 N ATOM 519 CA ALA B 449 -20.448 26.293 -6.136 1.00 0.00 C ATOM 520 C ALA B 449 -20.185 25.693 -4.753 1.00 0.00 C ATOM 521 O ALA B 449 -19.283 24.871 -4.603 1.00 0.00 O ATOM 522 CB ALA B 449 -21.315 25.360 -6.979 1.00 0.00 C ATOM 0 H ALA B 449 -19.027 25.943 -7.634 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.980 27.236 -6.011 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.264 25.188 -6.471 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.501 25.816 -7.951 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.799 24.410 -7.117 1.00 0.00 H new ATOM 528 N PRO B 450 -20.957 26.090 -3.731 1.00 0.00 N ATOM 529 CA PRO B 450 -20.759 25.644 -2.367 1.00 0.00 C ATOM 530 C PRO B 450 -21.109 24.163 -2.217 1.00 0.00 C ATOM 531 O PRO B 450 -21.972 23.647 -2.925 1.00 0.00 O ATOM 532 CB PRO B 450 -21.671 26.523 -1.513 1.00 0.00 C ATOM 533 CG PRO B 450 -22.776 26.954 -2.481 1.00 0.00 C ATOM 534 CD PRO B 450 -22.072 27.006 -3.834 1.00 0.00 C ATOM 0 HA PRO B 450 -19.717 25.736 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.076 25.973 -0.664 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.135 27.382 -1.110 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.603 26.244 -2.487 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.191 27.924 -2.208 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.747 26.712 -4.638 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.729 28.016 -4.058 1.00 0.00 H new ATOM 542 N LYS B 451 -20.432 23.480 -1.286 1.00 0.00 N ATOM 543 CA LYS B 451 -20.735 22.093 -0.956 1.00 0.00 C ATOM 544 C LYS B 451 -22.100 21.992 -0.261 1.00 0.00 C ATOM 545 O LYS B 451 -22.959 21.242 -0.729 1.00 0.00 O ATOM 546 CB LYS B 451 -19.600 21.510 -0.102 1.00 0.00 C ATOM 547 CG LYS B 451 -19.918 20.099 0.402 1.00 0.00 C ATOM 548 CD LYS B 451 -19.266 19.844 1.766 1.00 0.00 C ATOM 549 CE LYS B 451 -17.785 20.209 1.718 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.122 19.952 3.009 1.00 0.00 N ATOM 0 H LYS B 451 -19.663 23.876 -0.746 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.803 21.502 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.682 21.485 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.416 22.165 0.750 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.998 19.972 0.481 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.562 19.363 -0.319 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.769 20.433 2.533 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.381 18.796 2.042 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.293 19.633 0.934 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.677 21.261 1.456 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.544 20.776 3.273 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.841 19.785 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.512 19.114 2.925 1.00 0.00 H new ATOM 564 N PRO B 452 -22.325 22.727 0.844 1.00 0.00 N ATOM 565 CA PRO B 452 -23.630 22.836 1.464 1.00 0.00 C ATOM 566 C PRO B 452 -24.592 23.601 0.552 1.00 0.00 C ATOM 567 O PRO B 452 -24.174 24.211 -0.432 1.00 0.00 O ATOM 568 CB PRO B 452 -23.412 23.584 2.777 1.00 0.00 C ATOM 569 CG PRO B 452 -22.134 24.389 2.533 1.00 0.00 C ATOM 570 CD PRO B 452 -21.341 23.500 1.583 1.00 0.00 C ATOM 0 HA PRO B 452 -24.074 21.856 1.639 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.255 24.234 3.011 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.297 22.896 3.615 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.349 25.362 2.090 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.591 24.574 3.460 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.728 24.098 0.909 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.664 22.846 2.133 1.00 0.00 H new