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= 0.237 K(o=0.5,f=-1.5) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -133:sc= 0.264 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -176:sc= -2.41! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.495 K(o=-1.3,f=-8.6!) USER MOD Set 2.3: B 433 CYS SG : rot 146:sc= -0.664! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.525 K(o=-1.3,f=-3.6) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.556 K(o=-1.3,f=-5) USER MOD Set 2.6: B 444 CYS SG : rot 136:sc= 1.75! USER MOD Set 2.7: B 447 CYS SG : rot -33:sc= -0.545! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 436 MET CE :methyl -166:sc= -1.2 (180deg=-1.63) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.107 K(o=-0.11,f=-2!) USER MOD Single : B 446 GLN : amide:sc= -0.0571 K(o=-0.057,f=-1.6) USER MOD Single : B 448 LYS NZ :NH3+ 162:sc= -0.0545 (180deg=-0.376) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.165 14.571 -2.710 1.00 0.00 N ATOM 156 CA TRP B 426 -18.476 15.089 -3.072 1.00 0.00 C ATOM 157 C TRP B 426 -18.452 15.715 -4.461 1.00 0.00 C ATOM 158 O TRP B 426 -17.479 16.360 -4.842 1.00 0.00 O ATOM 159 CB TRP B 426 -18.908 16.107 -2.018 1.00 0.00 C ATOM 160 CG TRP B 426 -18.056 17.333 -1.914 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.914 17.439 -1.198 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.218 18.625 -2.581 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.378 18.698 -1.351 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.141 19.475 -2.196 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.188 19.178 -3.437 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.033 20.795 -2.639 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.086 20.500 -3.895 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.012 21.310 -3.497 1.00 0.00 C ATOM 0 HA TRP B 426 -19.195 14.271 -3.103 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.931 16.415 -2.234 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.922 15.613 -1.046 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.485 16.652 -0.595 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.523 19.016 -0.896 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.027 18.573 -3.747 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.204 21.411 -2.323 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.840 20.897 -4.559 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.941 22.328 -3.851 1.00 0.00 H new ATOM 179 N LYS B 427 -19.532 15.517 -5.223 1.00 0.00 N ATOM 180 CA LYS B 427 -19.629 16.037 -6.578 1.00 0.00 C ATOM 181 C LYS B 427 -20.311 17.399 -6.562 1.00 0.00 C ATOM 182 O LYS B 427 -21.189 17.645 -5.731 1.00 0.00 O ATOM 183 CB LYS B 427 -20.391 15.033 -7.447 1.00 0.00 C ATOM 184 CG LYS B 427 -20.349 15.433 -8.922 1.00 0.00 C ATOM 185 CD LYS B 427 -21.423 14.685 -9.708 1.00 0.00 C ATOM 186 CE LYS B 427 -22.798 15.260 -9.370 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.862 14.565 -10.115 1.00 0.00 N ATOM 0 H LYS B 427 -20.353 14.996 -4.916 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.634 16.172 -7.002 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -19.958 14.040 -7.324 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.427 14.972 -7.113 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.502 16.508 -9.018 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.366 15.212 -9.337 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.233 14.774 -10.778 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.392 13.623 -9.466 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.980 15.169 -8.299 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.819 16.324 -9.607 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.785 14.975 -9.867 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.698 14.674 -11.136 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.855 13.555 -9.869 1.00 0.00 H new ATOM 201 N CYS B 428 -19.915 18.280 -7.480 1.00 0.00 N ATOM 202 CA CYS B 428 -20.482 19.609 -7.591 1.00 0.00 C ATOM 203 C CYS B 428 -21.990 19.525 -7.856 1.00 0.00 C ATOM 204 O CYS B 428 -22.414 18.784 -8.742 1.00 0.00 O ATOM 205 CB CYS B 428 -19.760 20.348 -8.720 1.00 0.00 C ATOM 206 SG CYS B 428 -20.326 22.062 -8.760 1.00 0.00 S ATOM 0 H CYS B 428 -19.188 18.084 -8.168 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.347 20.156 -6.658 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.682 20.311 -8.564 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.961 19.863 -9.675 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.774 22.678 -9.763 1.00 0.00 H new ATOM 211 N PRO B 429 -22.801 20.278 -7.097 1.00 0.00 N ATOM 212 CA PRO B 429 -24.249 20.278 -7.227 1.00 0.00 C ATOM 213 C PRO B 429 -24.698 20.993 -8.502 1.00 0.00 C ATOM 214 O PRO B 429 -25.859 20.875 -8.893 1.00 0.00 O ATOM 215 CB PRO B 429 -24.760 21.017 -5.988 1.00 0.00 C ATOM 216 CG PRO B 429 -23.600 21.939 -5.602 1.00 0.00 C ATOM 217 CD PRO B 429 -22.358 21.164 -6.039 1.00 0.00 C ATOM 0 HA PRO B 429 -24.642 19.264 -7.297 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.665 21.584 -6.206 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -25.004 20.324 -5.183 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.669 22.902 -6.108 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.589 22.141 -4.531 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.580 21.840 -6.394 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.935 20.600 -5.207 1.00 0.00 H new ATOM 225 N ASN B 430 -23.793 21.732 -9.154 1.00 0.00 N ATOM 226 CA ASN B 430 -24.114 22.455 -10.375 1.00 0.00 C ATOM 227 C ASN B 430 -24.276 21.437 -11.507 1.00 0.00 C ATOM 228 O ASN B 430 -23.363 20.646 -11.747 1.00 0.00 O ATOM 229 CB ASN B 430 -22.966 23.424 -10.688 1.00 0.00 C ATOM 230 CG ASN B 430 -23.436 24.750 -11.264 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.606 24.928 -11.593 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.511 25.695 -11.394 1.00 0.00 N ATOM 0 H ASN B 430 -22.826 21.841 -8.847 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.038 23.023 -10.264 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.401 23.613 -9.775 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.283 22.951 -11.394 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.763 26.606 -11.778 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.549 25.510 -11.110 1.00 0.00 H new ATOM 239 N PRO B 431 -25.415 21.435 -12.213 1.00 0.00 N ATOM 240 CA PRO B 431 -25.643 20.540 -13.335 1.00 0.00 C ATOM 241 C PRO B 431 -24.723 20.893 -14.506 1.00 0.00 C ATOM 242 O PRO B 431 -24.538 20.085 -15.411 1.00 0.00 O ATOM 243 CB PRO B 431 -27.112 20.724 -13.711 1.00 0.00 C ATOM 244 CG PRO B 431 -27.461 22.119 -13.197 1.00 0.00 C ATOM 245 CD PRO B 431 -26.559 22.293 -11.980 1.00 0.00 C ATOM 0 HA PRO B 431 -25.425 19.503 -13.079 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.259 20.649 -14.788 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.739 19.961 -13.249 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.269 22.883 -13.950 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.515 22.195 -12.928 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.252 23.333 -11.866 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.079 22.012 -11.064 1.00 0.00 H new ATOM 253 N THR B 432 -24.146 22.100 -14.483 1.00 0.00 N ATOM 254 CA THR B 432 -23.186 22.540 -15.486 1.00 0.00 C ATOM 255 C THR B 432 -21.738 22.232 -15.103 1.00 0.00 C ATOM 256 O THR B 432 -20.815 22.567 -15.843 1.00 0.00 O ATOM 257 CB THR B 432 -23.375 24.025 -15.823 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.697 24.819 -14.872 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.856 24.413 -15.827 1.00 0.00 C ATOM 0 H THR B 432 -24.337 22.797 -13.763 1.00 0.00 H new ATOM 0 HA THR B 432 -23.392 21.960 -16.385 1.00 0.00 H new ATOM 0 HB THR B 432 -22.968 24.195 -16.820 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.818 25.767 -15.091 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.954 25.471 -16.069 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.386 23.819 -16.572 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.284 24.225 -14.842 1.00 0.00 H new ATOM 267 N CYS B 433 -21.544 21.592 -13.944 1.00 0.00 N ATOM 268 CA CYS B 433 -20.225 21.298 -13.411 1.00 0.00 C ATOM 269 C CYS B 433 -20.042 19.791 -13.243 1.00 0.00 C ATOM 270 O CYS B 433 -19.256 19.177 -13.964 1.00 0.00 O ATOM 271 CB CYS B 433 -20.067 22.024 -12.077 1.00 0.00 C ATOM 272 SG CYS B 433 -18.393 21.776 -11.456 1.00 0.00 S ATOM 0 H CYS B 433 -22.308 21.265 -13.352 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.457 21.644 -14.103 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.266 23.088 -12.204 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.793 21.647 -11.357 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.006 22.839 -10.815 1.00 0.00 H new ATOM 277 N GLU B 434 -20.774 19.208 -12.288 1.00 0.00 N ATOM 278 CA GLU B 434 -20.719 17.780 -11.976 1.00 0.00 C ATOM 279 C GLU B 434 -19.289 17.284 -11.727 1.00 0.00 C ATOM 280 O GLU B 434 -19.019 16.088 -11.843 1.00 0.00 O ATOM 281 CB GLU B 434 -21.423 16.975 -13.070 1.00 0.00 C ATOM 282 CG GLU B 434 -22.906 17.351 -13.127 1.00 0.00 C ATOM 283 CD GLU B 434 -23.671 16.502 -14.139 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.917 16.624 -14.154 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.012 15.742 -14.882 1.00 0.00 O ATOM 0 H GLU B 434 -21.430 19.724 -11.703 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.251 17.625 -11.038 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.953 17.169 -14.034 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.317 15.908 -12.873 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.350 17.226 -12.139 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.003 18.404 -13.390 1.00 0.00 H new ATOM 292 N ASN B 435 -18.364 18.190 -11.387 1.00 0.00 N ATOM 293 CA ASN B 435 -16.986 17.818 -11.093 1.00 0.00 C ATOM 294 C ASN B 435 -16.916 17.076 -9.753 1.00 0.00 C ATOM 295 O ASN B 435 -17.571 17.469 -8.789 1.00 0.00 O ATOM 296 CB ASN B 435 -16.120 19.073 -11.054 1.00 0.00 C ATOM 297 CG ASN B 435 -14.646 18.732 -10.871 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.075 17.980 -11.653 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.025 19.289 -9.835 1.00 0.00 N ATOM 0 H ASN B 435 -18.552 19.190 -11.310 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.615 17.154 -11.873 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.252 19.636 -11.978 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.449 19.718 -10.239 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.037 19.096 -9.668 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.536 19.910 -9.207 1.00 0.00 H new ATOM 306 N MET B 436 -16.118 16.007 -9.693 1.00 0.00 N ATOM 307 CA MET B 436 -15.914 15.258 -8.462 1.00 0.00 C ATOM 308 C MET B 436 -14.891 15.990 -7.592 1.00 0.00 C ATOM 309 O MET B 436 -13.690 15.889 -7.835 1.00 0.00 O ATOM 310 CB MET B 436 -15.427 13.850 -8.814 1.00 0.00 C ATOM 311 CG MET B 436 -15.151 13.007 -7.561 1.00 0.00 C ATOM 312 SD MET B 436 -16.524 11.955 -7.027 1.00 0.00 S ATOM 313 CE MET B 436 -17.383 13.124 -5.946 1.00 0.00 C ATOM 0 H MET B 436 -15.601 15.643 -10.493 1.00 0.00 H new ATOM 0 HA MET B 436 -16.847 15.177 -7.904 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.176 13.351 -9.429 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.518 13.920 -9.412 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.282 12.376 -7.750 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.887 13.676 -6.742 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.109 12.588 -5.335 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.660 13.620 -5.299 1.00 0.00 H new ATOM 0 HE3 MET B 436 -17.898 13.869 -6.552 1.00 0.00 H new ATOM 323 N ASN B 437 -15.361 16.727 -6.585 1.00 0.00 N ATOM 324 CA ASN B 437 -14.491 17.518 -5.728 1.00 0.00 C ATOM 325 C ASN B 437 -13.951 16.684 -4.568 1.00 0.00 C ATOM 326 O ASN B 437 -14.628 15.782 -4.068 1.00 0.00 O ATOM 327 CB ASN B 437 -15.256 18.742 -5.215 1.00 0.00 C ATOM 328 CG ASN B 437 -15.748 19.624 -6.353 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.990 19.963 -7.257 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.023 19.998 -6.313 1.00 0.00 N ATOM 0 H ASN B 437 -16.350 16.789 -6.345 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.633 17.853 -6.311 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.106 18.414 -4.617 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.610 19.324 -4.558 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.405 20.589 -7.052 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.620 19.694 -5.544 1.00 0.00 H new ATOM 337 N PHE B 438 -12.727 16.992 -4.136 1.00 0.00 N ATOM 338 CA PHE B 438 -12.099 16.316 -3.012 1.00 0.00 C ATOM 339 C PHE B 438 -12.778 16.613 -1.677 1.00 0.00 C ATOM 340 O PHE B 438 -13.449 17.633 -1.528 1.00 0.00 O ATOM 341 CB PHE B 438 -10.591 16.606 -2.976 1.00 0.00 C ATOM 342 CG PHE B 438 -9.761 15.932 -4.055 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.151 14.704 -4.615 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.572 16.537 -4.489 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.357 14.088 -5.591 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.767 15.912 -5.454 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.160 14.688 -6.008 1.00 0.00 C ATOM 0 H PHE B 438 -12.148 17.717 -4.559 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.232 15.246 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.446 17.684 -3.053 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.205 16.301 -2.004 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.067 14.233 -4.292 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.274 17.490 -4.078 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.668 13.148 -6.024 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.844 16.376 -5.769 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.544 14.208 -6.754 1.00 0.00 H new ATOM 357 N SER B 439 -12.600 15.720 -0.701 1.00 0.00 N ATOM 358 CA SER B 439 -13.294 15.790 0.577 1.00 0.00 C ATOM 359 C SER B 439 -12.940 17.052 1.363 1.00 0.00 C ATOM 360 O SER B 439 -13.787 17.587 2.080 1.00 0.00 O ATOM 361 CB SER B 439 -12.932 14.551 1.396 1.00 0.00 C ATOM 362 OG SER B 439 -13.490 14.642 2.690 1.00 0.00 O ATOM 0 H SER B 439 -11.966 14.925 -0.780 1.00 0.00 H new ATOM 0 HA SER B 439 -14.366 15.827 0.382 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.300 13.655 0.896 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.848 14.456 1.465 1.00 0.00 H new ATOM 0 HG SER B 439 -13.253 13.843 3.205 1.00 0.00 H new ATOM 368 N TRP B 440 -11.702 17.537 1.235 1.00 0.00 N ATOM 369 CA TRP B 440 -11.252 18.690 2.007 1.00 0.00 C ATOM 370 C TRP B 440 -11.733 20.012 1.417 1.00 0.00 C ATOM 371 O TRP B 440 -11.607 21.052 2.061 1.00 0.00 O ATOM 372 CB TRP B 440 -9.731 18.669 2.141 1.00 0.00 C ATOM 373 CG TRP B 440 -8.969 18.480 0.868 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.545 17.297 0.373 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.582 19.484 -0.118 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.879 17.505 -0.816 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.866 18.838 -1.167 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.751 20.877 -0.226 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.328 19.541 -2.247 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.214 21.588 -1.309 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.497 20.927 -2.314 1.00 0.00 C ATOM 0 H TRP B 440 -10.999 17.149 0.606 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.698 18.615 2.999 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.412 19.606 2.598 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.457 17.869 2.829 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.704 16.335 0.838 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.449 16.763 -1.368 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.303 21.406 0.537 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.787 19.019 -3.023 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.355 22.657 -1.369 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.076 21.486 -3.137 1.00 0.00 H new ATOM 392 N ARG B 441 -12.286 19.991 0.199 1.00 0.00 N ATOM 393 CA ARG B 441 -12.838 21.191 -0.416 1.00 0.00 C ATOM 394 C ARG B 441 -14.216 21.492 0.160 1.00 0.00 C ATOM 395 O ARG B 441 -14.978 20.575 0.456 1.00 0.00 O ATOM 396 CB ARG B 441 -12.928 21.022 -1.934 1.00 0.00 C ATOM 397 CG ARG B 441 -11.534 20.972 -2.559 1.00 0.00 C ATOM 398 CD ARG B 441 -11.664 20.908 -4.079 1.00 0.00 C ATOM 399 NE ARG B 441 -10.353 20.817 -4.731 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.504 21.840 -4.875 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.816 23.048 -4.412 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.338 21.651 -5.482 1.00 0.00 N ATOM 0 H ARG B 441 -12.360 19.152 -0.376 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.174 22.028 -0.198 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.471 20.107 -2.171 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.494 21.848 -2.363 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.961 21.852 -2.268 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -10.990 20.102 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.269 20.045 -4.357 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.188 21.794 -4.437 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.069 19.910 -5.100 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.709 23.199 -3.943 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.162 23.823 -4.526 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.092 20.727 -5.837 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.689 22.430 -5.593 1.00 0.00 H new ATOM 416 N ASN B 442 -14.532 22.780 0.313 1.00 0.00 N ATOM 417 CA ASN B 442 -15.858 23.218 0.738 1.00 0.00 C ATOM 418 C ASN B 442 -16.582 23.916 -0.409 1.00 0.00 C ATOM 419 O ASN B 442 -17.750 24.279 -0.277 1.00 0.00 O ATOM 420 CB ASN B 442 -15.731 24.136 1.957 1.00 0.00 C ATOM 421 CG ASN B 442 -15.188 23.383 3.168 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.379 22.176 3.298 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.515 24.098 4.062 1.00 0.00 N ATOM 0 H ASN B 442 -13.877 23.544 0.146 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.451 22.349 1.022 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.070 24.970 1.719 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.706 24.560 2.198 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.135 23.647 4.894 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.378 25.098 3.917 1.00 0.00 H new ATOM 430 N GLU B 443 -15.886 24.102 -1.536 1.00 0.00 N ATOM 431 CA GLU B 443 -16.447 24.723 -2.724 1.00 0.00 C ATOM 432 C GLU B 443 -15.937 24.002 -3.968 1.00 0.00 C ATOM 433 O GLU B 443 -14.910 23.324 -3.923 1.00 0.00 O ATOM 434 CB GLU B 443 -16.076 26.206 -2.780 1.00 0.00 C ATOM 435 CG GLU B 443 -16.585 26.954 -1.546 1.00 0.00 C ATOM 436 CD GLU B 443 -16.307 28.456 -1.635 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.789 29.178 -0.732 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.618 28.873 -2.597 1.00 0.00 O ATOM 0 H GLU B 443 -14.911 23.821 -1.642 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.533 24.645 -2.685 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.993 26.310 -2.850 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.498 26.655 -3.679 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.657 26.789 -1.438 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.108 26.549 -0.653 1.00 0.00 H new ATOM 445 N CYS B 444 -16.662 24.156 -5.076 1.00 0.00 N ATOM 446 CA CYS B 444 -16.348 23.478 -6.320 1.00 0.00 C ATOM 447 C CYS B 444 -15.000 23.947 -6.857 1.00 0.00 C ATOM 448 O CYS B 444 -14.599 25.090 -6.645 1.00 0.00 O ATOM 449 CB CYS B 444 -17.461 23.735 -7.331 1.00 0.00 C ATOM 450 SG CYS B 444 -17.114 22.806 -8.842 1.00 0.00 S ATOM 0 H CYS B 444 -17.484 24.757 -5.130 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.277 22.405 -6.141 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.423 23.433 -6.916 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.530 24.800 -7.552 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.203 22.229 -9.256 1.00 0.00 H new ATOM 455 N ASN B 445 -14.300 23.052 -7.555 1.00 0.00 N ATOM 456 CA ASN B 445 -12.977 23.332 -8.074 1.00 0.00 C ATOM 457 C ASN B 445 -13.085 23.939 -9.474 1.00 0.00 C ATOM 458 O ASN B 445 -12.069 24.189 -10.121 1.00 0.00 O ATOM 459 CB ASN B 445 -12.190 22.021 -8.108 1.00 0.00 C ATOM 460 CG ASN B 445 -10.690 22.249 -8.002 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.225 23.364 -7.775 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.922 21.182 -8.162 1.00 0.00 N ATOM 0 H ASN B 445 -14.641 22.116 -7.772 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.461 24.051 -7.437 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.517 21.381 -7.289 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.411 21.491 -9.034 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.908 21.269 -8.098 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.345 20.273 -8.349 1.00 0.00 H new ATOM 469 N GLN B 446 -14.312 24.175 -9.953 1.00 0.00 N ATOM 470 CA GLN B 446 -14.539 24.593 -11.331 1.00 0.00 C ATOM 471 C GLN B 446 -15.552 25.733 -11.424 1.00 0.00 C ATOM 472 O GLN B 446 -15.437 26.588 -12.299 1.00 0.00 O ATOM 473 CB GLN B 446 -15.060 23.393 -12.126 1.00 0.00 C ATOM 474 CG GLN B 446 -14.101 22.202 -12.064 1.00 0.00 C ATOM 475 CD GLN B 446 -12.798 22.472 -12.812 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.672 23.463 -13.524 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.820 21.588 -12.648 1.00 0.00 N ATOM 0 H GLN B 446 -15.163 24.081 -9.399 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.595 24.955 -11.738 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -16.033 23.095 -11.736 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.209 23.684 -13.166 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.879 21.970 -11.022 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.587 21.324 -12.489 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.962 20.776 -12.048 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.927 21.722 -13.122 1.00 0.00 H new ATOM 486 N CYS B 447 -16.542 25.744 -10.526 1.00 0.00 N ATOM 487 CA CYS B 447 -17.595 26.754 -10.538 1.00 0.00 C ATOM 488 C CYS B 447 -17.819 27.380 -9.157 1.00 0.00 C ATOM 489 O CYS B 447 -18.754 28.159 -8.975 1.00 0.00 O ATOM 490 CB CYS B 447 -18.876 26.140 -11.100 1.00 0.00 C ATOM 491 SG CYS B 447 -19.349 24.714 -10.094 1.00 0.00 S ATOM 0 H CYS B 447 -16.633 25.057 -9.777 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.281 27.573 -11.185 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.677 26.880 -11.102 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.722 25.834 -12.135 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.280 24.127 -9.643 1.00 0.00 H new ATOM 496 N LYS B 448 -16.966 27.035 -8.184 1.00 0.00 N ATOM 497 CA LYS B 448 -16.988 27.602 -6.834 1.00 0.00 C ATOM 498 C LYS B 448 -18.330 27.406 -6.123 1.00 0.00 C ATOM 499 O LYS B 448 -18.596 28.076 -5.126 1.00 0.00 O ATOM 500 CB LYS B 448 -16.587 29.081 -6.872 1.00 0.00 C ATOM 501 CG LYS B 448 -15.219 29.300 -7.525 1.00 0.00 C ATOM 502 CD LYS B 448 -14.101 28.659 -6.698 1.00 0.00 C ATOM 503 CE LYS B 448 -12.739 28.935 -7.333 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.445 30.381 -7.372 1.00 0.00 N ATOM 0 H LYS B 448 -16.230 26.342 -8.317 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.255 27.052 -6.244 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.342 29.645 -7.420 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.569 29.476 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.221 28.876 -8.529 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.030 30.368 -7.630 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.121 29.052 -5.682 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.264 27.584 -6.627 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -11.962 28.419 -6.769 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.719 28.531 -8.345 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.425 30.524 -7.515 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -12.970 30.821 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.733 30.818 -6.473 1.00 0.00 H new ATOM 518 N ALA B 449 -19.180 26.500 -6.619 1.00 0.00 N ATOM 519 CA ALA B 449 -20.442 26.194 -5.959 1.00 0.00 C ATOM 520 C ALA B 449 -20.163 25.538 -4.604 1.00 0.00 C ATOM 521 O ALA B 449 -19.249 24.725 -4.497 1.00 0.00 O ATOM 522 CB ALA B 449 -21.272 25.267 -6.849 1.00 0.00 C ATOM 0 H ALA B 449 -19.012 25.970 -7.474 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.006 27.112 -5.792 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.216 25.038 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.470 25.759 -7.801 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.721 24.343 -7.025 1.00 0.00 H new ATOM 528 N PRO B 450 -20.930 25.881 -3.566 1.00 0.00 N ATOM 529 CA PRO B 450 -20.710 25.380 -2.220 1.00 0.00 C ATOM 530 C PRO B 450 -21.047 23.893 -2.128 1.00 0.00 C ATOM 531 O PRO B 450 -21.925 23.400 -2.836 1.00 0.00 O ATOM 532 CB PRO B 450 -21.620 26.218 -1.320 1.00 0.00 C ATOM 533 CG PRO B 450 -22.742 26.669 -2.255 1.00 0.00 C ATOM 534 CD PRO B 450 -22.060 26.785 -3.620 1.00 0.00 C ATOM 0 HA PRO B 450 -19.666 25.467 -1.920 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.006 25.633 -0.485 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.088 27.069 -0.894 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.558 25.947 -2.276 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.167 27.622 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.743 26.512 -4.424 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.735 27.808 -3.811 1.00 0.00 H new ATOM 542 N LYS B 451 -20.345 23.179 -1.242 1.00 0.00 N ATOM 543 CA LYS B 451 -20.633 21.781 -0.955 1.00 0.00 C ATOM 544 C LYS B 451 -21.994 21.653 -0.253 1.00 0.00 C ATOM 545 O LYS B 451 -22.859 20.931 -0.749 1.00 0.00 O ATOM 546 CB LYS B 451 -19.492 21.174 -0.131 1.00 0.00 C ATOM 547 CG LYS B 451 -19.799 19.742 0.314 1.00 0.00 C ATOM 548 CD LYS B 451 -19.096 19.423 1.636 1.00 0.00 C ATOM 549 CE LYS B 451 -17.618 19.806 1.555 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.903 19.477 2.802 1.00 0.00 N ATOM 0 H LYS B 451 -19.564 23.559 -0.707 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.699 21.219 -1.887 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.576 21.181 -0.722 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.310 21.794 0.747 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.875 19.615 0.429 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.475 19.040 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.575 19.965 2.451 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.192 18.361 1.860 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.152 19.285 0.719 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.529 20.874 1.354 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.322 20.289 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.592 19.258 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.290 18.652 2.643 1.00 0.00 H new ATOM 564 N PRO B 452 -22.203 22.334 0.887 1.00 0.00 N ATOM 565 CA PRO B 452 -23.501 22.404 1.531 1.00 0.00 C ATOM 566 C PRO B 452 -24.481 23.203 0.672 1.00 0.00 C ATOM 567 O PRO B 452 -24.086 23.863 -0.285 1.00 0.00 O ATOM 568 CB PRO B 452 -23.266 23.092 2.876 1.00 0.00 C ATOM 569 CG PRO B 452 -21.997 23.916 2.653 1.00 0.00 C ATOM 570 CD PRO B 452 -21.211 23.080 1.647 1.00 0.00 C ATOM 0 HA PRO B 452 -23.937 21.414 1.666 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.109 23.725 3.153 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.135 22.366 3.678 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.224 24.908 2.262 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.441 24.058 3.580 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.614 23.715 0.993 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.520 22.407 2.154 1.00 0.00 H new