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= 0.0372 K(o=0.076,f=-0.89) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -128:sc= 0.0385 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -178:sc= -2.21! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.496 K(o=-1.8,f=-9.6!) USER MOD Set 2.3: B 433 CYS SG : rot 148:sc= 0.301! USER MOD Set 2.4: B 437 ASN : amide:sc= -0.197 K(o=-1.8,f=-4.4) USER MOD Set 2.5: B 444 CYS SG : rot 138:sc= 1.8! USER MOD Set 2.6: B 447 CYS SG : rot -31:sc= -1.01! 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 435 ASN : amide:sc= -0.038 X(o=-0.038,f=-0.33) USER MOD Single : B 436 MET CE :methyl 168:sc= -0.0458 (180deg=-0.426) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.0235 K(o=-0.024,f=-1.6) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.101 14.556 -2.571 1.00 0.00 N ATOM 156 CA TRP B 426 -18.400 15.060 -2.985 1.00 0.00 C ATOM 157 C TRP B 426 -18.347 15.619 -4.405 1.00 0.00 C ATOM 158 O TRP B 426 -17.345 16.203 -4.817 1.00 0.00 O ATOM 159 CB TRP B 426 -18.854 16.121 -1.986 1.00 0.00 C ATOM 160 CG TRP B 426 -17.988 17.347 -1.904 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.844 17.456 -1.192 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.143 18.626 -2.593 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.303 18.713 -1.368 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.065 19.480 -2.220 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.113 19.167 -3.455 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -16.957 20.795 -2.685 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.010 20.482 -3.932 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.938 21.296 -3.545 1.00 0.00 C ATOM 0 HA TRP B 426 -19.121 14.243 -2.996 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.867 16.430 -2.246 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.903 15.666 -0.997 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.418 16.677 -0.578 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.444 19.034 -0.922 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.953 18.559 -3.756 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.126 21.415 -2.383 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.763 20.870 -4.603 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.870 22.310 -3.911 1.00 0.00 H new ATOM 179 N LYS B 427 -19.436 15.434 -5.157 1.00 0.00 N ATOM 180 CA LYS B 427 -19.527 15.923 -6.524 1.00 0.00 C ATOM 181 C LYS B 427 -20.191 17.299 -6.535 1.00 0.00 C ATOM 182 O LYS B 427 -21.020 17.594 -5.678 1.00 0.00 O ATOM 183 CB LYS B 427 -20.331 14.929 -7.367 1.00 0.00 C ATOM 184 CG LYS B 427 -20.067 15.177 -8.855 1.00 0.00 C ATOM 185 CD LYS B 427 -21.102 14.451 -9.713 1.00 0.00 C ATOM 186 CE LYS B 427 -22.469 15.121 -9.554 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.486 14.456 -10.387 1.00 0.00 N ATOM 0 H LYS B 427 -20.270 14.944 -4.833 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.528 16.017 -6.949 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.054 13.908 -7.104 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.395 15.035 -7.155 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.100 16.247 -9.062 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.066 14.833 -9.115 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.797 14.469 -10.759 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.163 13.404 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.774 15.089 -8.508 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.397 16.172 -9.833 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.403 14.930 -10.260 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.204 14.509 -11.387 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.570 13.459 -10.103 1.00 0.00 H new ATOM 201 N CYS B 428 -19.827 18.139 -7.505 1.00 0.00 N ATOM 202 CA CYS B 428 -20.391 19.471 -7.629 1.00 0.00 C ATOM 203 C CYS B 428 -21.904 19.377 -7.862 1.00 0.00 C ATOM 204 O CYS B 428 -22.347 18.632 -8.737 1.00 0.00 O ATOM 205 CB CYS B 428 -19.695 20.194 -8.781 1.00 0.00 C ATOM 206 SG CYS B 428 -20.254 21.913 -8.826 1.00 0.00 S ATOM 0 H CYS B 428 -19.136 17.911 -8.220 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.232 20.037 -6.711 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.613 20.154 -8.651 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.921 19.700 -9.726 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.703 22.522 -9.834 1.00 0.00 H new ATOM 211 N PRO B 429 -22.704 20.130 -7.091 1.00 0.00 N ATOM 212 CA PRO B 429 -24.152 20.124 -7.193 1.00 0.00 C ATOM 213 C PRO B 429 -24.632 20.862 -8.443 1.00 0.00 C ATOM 214 O PRO B 429 -25.800 20.741 -8.819 1.00 0.00 O ATOM 215 CB PRO B 429 -24.641 20.831 -5.931 1.00 0.00 C ATOM 216 CG PRO B 429 -23.497 21.777 -5.578 1.00 0.00 C ATOM 217 CD PRO B 429 -22.250 21.028 -6.045 1.00 0.00 C ATOM 0 HA PRO B 429 -24.540 19.109 -7.278 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.569 21.374 -6.111 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.837 20.123 -5.126 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.601 22.737 -6.084 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.463 21.983 -4.508 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.496 21.719 -6.421 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.794 20.475 -5.224 1.00 0.00 H new ATOM 225 N ASN B 430 -23.747 21.630 -9.093 1.00 0.00 N ATOM 226 CA ASN B 430 -24.112 22.389 -10.278 1.00 0.00 C ATOM 227 C ASN B 430 -24.296 21.410 -11.442 1.00 0.00 C ATOM 228 O ASN B 430 -23.390 20.627 -11.728 1.00 0.00 O ATOM 229 CB ASN B 430 -22.984 23.382 -10.586 1.00 0.00 C ATOM 230 CG ASN B 430 -23.483 24.743 -11.039 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.674 24.943 -11.265 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.564 25.693 -11.173 1.00 0.00 N ATOM 0 H ASN B 430 -22.773 21.737 -8.810 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.040 22.939 -10.122 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.368 23.507 -9.696 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.343 22.962 -11.361 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.838 26.629 -11.473 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.585 25.487 -10.975 1.00 0.00 H new ATOM 239 N PRO B 431 -25.454 21.435 -12.119 1.00 0.00 N ATOM 240 CA PRO B 431 -25.720 20.571 -13.257 1.00 0.00 C ATOM 241 C PRO B 431 -24.841 20.961 -14.443 1.00 0.00 C ATOM 242 O PRO B 431 -24.661 20.170 -15.368 1.00 0.00 O ATOM 243 CB PRO B 431 -27.206 20.765 -13.574 1.00 0.00 C ATOM 244 CG PRO B 431 -27.533 22.151 -13.017 1.00 0.00 C ATOM 245 CD PRO B 431 -26.584 22.300 -11.834 1.00 0.00 C ATOM 0 HA PRO B 431 -25.494 19.527 -13.042 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.394 20.713 -14.646 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.817 19.994 -13.105 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.370 22.930 -13.762 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.575 22.221 -12.705 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.264 23.335 -11.718 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.072 22.011 -10.903 1.00 0.00 H new ATOM 253 N THR B 432 -24.294 22.177 -14.419 1.00 0.00 N ATOM 254 CA THR B 432 -23.364 22.655 -15.435 1.00 0.00 C ATOM 255 C THR B 432 -21.905 22.343 -15.113 1.00 0.00 C ATOM 256 O THR B 432 -21.009 22.695 -15.879 1.00 0.00 O ATOM 257 CB THR B 432 -23.581 24.144 -15.722 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.854 24.914 -14.792 1.00 0.00 O ATOM 259 CG2 THR B 432 -25.059 24.522 -15.634 1.00 0.00 C ATOM 0 H THR B 432 -24.487 22.861 -13.687 1.00 0.00 H new ATOM 0 HA THR B 432 -23.587 22.099 -16.346 1.00 0.00 H new ATOM 0 HB THR B 432 -23.234 24.344 -16.736 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.992 25.866 -14.977 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.176 25.585 -15.843 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.626 23.944 -16.364 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.431 24.306 -14.632 1.00 0.00 H new ATOM 267 N CYS B 433 -21.669 21.683 -13.973 1.00 0.00 N ATOM 268 CA CYS B 433 -20.333 21.382 -13.494 1.00 0.00 C ATOM 269 C CYS B 433 -20.135 19.872 -13.365 1.00 0.00 C ATOM 270 O CYS B 433 -19.409 19.271 -14.157 1.00 0.00 O ATOM 271 CB CYS B 433 -20.127 22.082 -12.151 1.00 0.00 C ATOM 272 SG CYS B 433 -18.434 21.819 -11.595 1.00 0.00 S ATOM 0 H CYS B 433 -22.411 21.345 -13.360 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.593 21.745 -14.207 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.328 23.149 -12.250 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.829 21.692 -11.414 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.036 22.852 -10.913 1.00 0.00 H new ATOM 277 N GLU B 434 -20.786 19.269 -12.364 1.00 0.00 N ATOM 278 CA GLU B 434 -20.676 17.845 -12.064 1.00 0.00 C ATOM 279 C GLU B 434 -19.221 17.390 -11.866 1.00 0.00 C ATOM 280 O GLU B 434 -18.936 16.195 -11.938 1.00 0.00 O ATOM 281 CB GLU B 434 -21.395 17.016 -13.130 1.00 0.00 C ATOM 282 CG GLU B 434 -22.881 17.376 -13.170 1.00 0.00 C ATOM 283 CD GLU B 434 -23.658 16.477 -14.130 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.905 16.585 -14.135 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.003 15.686 -14.851 1.00 0.00 O ATOM 0 H GLU B 434 -21.413 19.768 -11.732 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.172 17.675 -11.108 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.944 17.196 -14.106 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.277 15.954 -12.915 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.303 17.289 -12.169 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.995 18.416 -13.474 1.00 0.00 H new ATOM 292 N ASN B 435 -18.298 18.323 -11.619 1.00 0.00 N ATOM 293 CA ASN B 435 -16.908 17.978 -11.348 1.00 0.00 C ATOM 294 C ASN B 435 -16.806 17.271 -9.996 1.00 0.00 C ATOM 295 O ASN B 435 -17.601 17.540 -9.096 1.00 0.00 O ATOM 296 CB ASN B 435 -16.063 19.252 -11.348 1.00 0.00 C ATOM 297 CG ASN B 435 -14.579 18.933 -11.219 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.061 18.049 -11.900 1.00 0.00 O ATOM 299 ND2 ASN B 435 -13.883 19.656 -10.348 1.00 0.00 N ATOM 0 H ASN B 435 -18.493 19.324 -11.602 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.538 17.305 -12.121 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.239 19.807 -12.269 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.372 19.895 -10.524 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -12.885 19.486 -10.227 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.347 20.381 -9.801 1.00 0.00 H new ATOM 306 N MET B 436 -15.831 16.369 -9.847 1.00 0.00 N ATOM 307 CA MET B 436 -15.641 15.659 -8.593 1.00 0.00 C ATOM 308 C MET B 436 -14.669 16.435 -7.703 1.00 0.00 C ATOM 309 O MET B 436 -13.569 16.777 -8.135 1.00 0.00 O ATOM 310 CB MET B 436 -15.129 14.247 -8.873 1.00 0.00 C ATOM 311 CG MET B 436 -15.357 13.388 -7.630 1.00 0.00 C ATOM 312 SD MET B 436 -17.109 13.051 -7.324 1.00 0.00 S ATOM 313 CE MET B 436 -17.035 12.760 -5.543 1.00 0.00 C ATOM 0 H MET B 436 -15.167 16.119 -10.580 1.00 0.00 H new ATOM 0 HA MET B 436 -16.592 15.578 -8.067 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.650 13.819 -9.729 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.069 14.273 -9.126 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.824 12.444 -7.743 1.00 0.00 H new ATOM 0 HG3 MET B 436 -14.931 13.892 -6.762 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.045 12.746 -5.134 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.552 11.802 -5.351 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.463 13.557 -5.068 1.00 0.00 H new ATOM 323 N ASN B 437 -15.076 16.708 -6.460 1.00 0.00 N ATOM 324 CA ASN B 437 -14.289 17.516 -5.540 1.00 0.00 C ATOM 325 C ASN B 437 -13.835 16.684 -4.339 1.00 0.00 C ATOM 326 O ASN B 437 -14.549 15.795 -3.874 1.00 0.00 O ATOM 327 CB ASN B 437 -15.118 18.720 -5.097 1.00 0.00 C ATOM 328 CG ASN B 437 -15.569 19.551 -6.288 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.748 20.032 -7.063 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.876 19.724 -6.439 1.00 0.00 N ATOM 0 H ASN B 437 -15.957 16.374 -6.070 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.391 17.871 -6.046 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -15.990 18.378 -4.539 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.530 19.340 -4.421 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.231 20.274 -7.222 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.526 19.307 -5.772 1.00 0.00 H new ATOM 337 N PHE B 438 -12.634 16.990 -3.836 1.00 0.00 N ATOM 338 CA PHE B 438 -12.080 16.313 -2.677 1.00 0.00 C ATOM 339 C PHE B 438 -12.781 16.669 -1.369 1.00 0.00 C ATOM 340 O PHE B 438 -13.434 17.706 -1.273 1.00 0.00 O ATOM 341 CB PHE B 438 -10.563 16.524 -2.600 1.00 0.00 C ATOM 342 CG PHE B 438 -9.750 15.785 -3.641 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.112 14.493 -4.054 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.614 16.393 -4.196 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.339 13.815 -5.006 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.829 15.705 -5.129 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.192 14.419 -5.538 1.00 0.00 C ATOM 0 H PHE B 438 -12.027 17.712 -4.225 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.269 15.248 -2.816 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.357 17.590 -2.692 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.221 16.218 -1.612 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -10.989 14.020 -3.637 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.344 17.397 -3.902 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.628 12.826 -5.330 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.941 16.169 -5.533 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.590 13.892 -6.263 1.00 0.00 H new ATOM 357 N SER B 439 -12.638 15.808 -0.359 1.00 0.00 N ATOM 358 CA SER B 439 -13.348 15.963 0.903 1.00 0.00 C ATOM 359 C SER B 439 -12.946 17.245 1.632 1.00 0.00 C ATOM 360 O SER B 439 -13.760 17.823 2.352 1.00 0.00 O ATOM 361 CB SER B 439 -13.062 14.747 1.780 1.00 0.00 C ATOM 362 OG SER B 439 -13.683 14.904 3.039 1.00 0.00 O ATOM 0 H SER B 439 -12.030 14.990 -0.397 1.00 0.00 H new ATOM 0 HA SER B 439 -14.415 16.036 0.693 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.429 13.843 1.294 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.986 14.625 1.908 1.00 0.00 H new ATOM 0 HG SER B 439 -13.497 14.119 3.596 1.00 0.00 H new ATOM 368 N TRP B 440 -11.702 17.698 1.454 1.00 0.00 N ATOM 369 CA TRP B 440 -11.217 18.884 2.150 1.00 0.00 C ATOM 370 C TRP B 440 -11.678 20.184 1.489 1.00 0.00 C ATOM 371 O TRP B 440 -11.535 21.255 2.082 1.00 0.00 O ATOM 372 CB TRP B 440 -9.691 18.840 2.267 1.00 0.00 C ATOM 373 CG TRP B 440 -8.948 18.556 0.999 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.545 17.338 0.582 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.564 19.485 -0.056 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.910 17.447 -0.632 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.886 18.754 -1.077 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.709 20.870 -0.254 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.371 19.372 -2.220 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.194 21.498 -1.397 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.520 20.755 -2.378 1.00 0.00 C ATOM 0 H TRP B 440 -11.018 17.261 0.836 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.652 18.875 3.149 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.348 19.797 2.660 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.424 18.080 3.001 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.698 16.415 1.122 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.507 16.660 -1.141 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.226 21.460 0.488 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.863 18.788 -2.974 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.317 22.563 -1.523 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.118 21.248 -3.251 1.00 0.00 H new ATOM 392 N ARG B 441 -12.233 20.107 0.276 1.00 0.00 N ATOM 393 CA ARG B 441 -12.798 21.281 -0.379 1.00 0.00 C ATOM 394 C ARG B 441 -14.172 21.598 0.195 1.00 0.00 C ATOM 395 O ARG B 441 -14.911 20.692 0.582 1.00 0.00 O ATOM 396 CB ARG B 441 -12.900 21.064 -1.890 1.00 0.00 C ATOM 397 CG ARG B 441 -11.516 21.060 -2.533 1.00 0.00 C ATOM 398 CD ARG B 441 -11.668 21.048 -4.055 1.00 0.00 C ATOM 399 NE ARG B 441 -10.361 21.028 -4.717 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.580 22.100 -4.872 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.966 23.295 -4.435 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.399 21.973 -5.468 1.00 0.00 N ATOM 0 H ARG B 441 -12.301 19.246 -0.267 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.133 22.125 -0.195 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.403 20.118 -2.093 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.510 21.851 -2.334 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.953 21.939 -2.219 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -10.952 20.187 -2.205 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.246 20.175 -4.359 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.227 21.927 -4.374 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.026 20.137 -5.083 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.870 23.402 -3.974 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.358 24.105 -4.561 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.093 21.060 -5.804 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.798 22.789 -5.589 1.00 0.00 H new ATOM 416 N ASN B 442 -14.512 22.889 0.245 1.00 0.00 N ATOM 417 CA ASN B 442 -15.836 23.338 0.653 1.00 0.00 C ATOM 418 C ASN B 442 -16.571 23.981 -0.521 1.00 0.00 C ATOM 419 O ASN B 442 -17.747 24.321 -0.401 1.00 0.00 O ATOM 420 CB ASN B 442 -15.705 24.317 1.822 1.00 0.00 C ATOM 421 CG ASN B 442 -15.150 23.640 3.064 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.338 22.442 3.269 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.464 24.405 3.905 1.00 0.00 N ATOM 0 H ASN B 442 -13.874 23.648 0.003 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.422 22.479 0.979 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.052 25.141 1.535 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.681 24.747 2.047 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.072 24.003 4.756 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.329 25.395 3.700 1.00 0.00 H new ATOM 430 N GLU B 443 -15.882 24.144 -1.652 1.00 0.00 N ATOM 431 CA GLU B 443 -16.454 24.725 -2.858 1.00 0.00 C ATOM 432 C GLU B 443 -15.929 23.996 -4.094 1.00 0.00 C ATOM 433 O GLU B 443 -14.889 23.341 -4.038 1.00 0.00 O ATOM 434 CB GLU B 443 -16.112 26.214 -2.947 1.00 0.00 C ATOM 435 CG GLU B 443 -16.649 26.983 -1.735 1.00 0.00 C ATOM 436 CD GLU B 443 -16.394 28.485 -1.861 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.916 29.224 -0.996 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.684 28.884 -2.813 1.00 0.00 O ATOM 0 H GLU B 443 -14.904 23.873 -1.753 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.538 24.616 -2.814 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.031 26.338 -3.009 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.533 26.632 -3.861 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.719 26.803 -1.634 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.176 26.608 -0.827 1.00 0.00 H new ATOM 445 N CYS B 444 -16.658 24.114 -5.205 1.00 0.00 N ATOM 446 CA CYS B 444 -16.323 23.452 -6.449 1.00 0.00 C ATOM 447 C CYS B 444 -14.995 23.969 -6.998 1.00 0.00 C ATOM 448 O CYS B 444 -14.609 25.110 -6.743 1.00 0.00 O ATOM 449 CB CYS B 444 -17.454 23.667 -7.451 1.00 0.00 C ATOM 450 SG CYS B 444 -17.077 22.778 -8.978 1.00 0.00 S ATOM 0 H CYS B 444 -17.505 24.680 -5.258 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.206 22.383 -6.270 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.397 23.313 -7.034 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.576 24.730 -7.657 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.151 22.190 -9.414 1.00 0.00 H new ATOM 455 N ASN B 445 -14.299 23.121 -7.754 1.00 0.00 N ATOM 456 CA ASN B 445 -12.987 23.437 -8.290 1.00 0.00 C ATOM 457 C ASN B 445 -13.128 24.050 -9.690 1.00 0.00 C ATOM 458 O ASN B 445 -12.125 24.323 -10.346 1.00 0.00 O ATOM 459 CB ASN B 445 -12.172 22.145 -8.341 1.00 0.00 C ATOM 460 CG ASN B 445 -10.684 22.390 -8.135 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.249 23.512 -7.891 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.896 21.328 -8.236 1.00 0.00 N ATOM 0 H ASN B 445 -14.636 22.193 -8.010 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.480 24.165 -7.657 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.534 21.460 -7.575 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.328 21.658 -9.304 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.889 21.427 -8.110 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.297 20.413 -8.440 1.00 0.00 H new ATOM 469 N GLN B 446 -14.370 24.259 -10.146 1.00 0.00 N ATOM 470 CA GLN B 446 -14.637 24.694 -11.512 1.00 0.00 C ATOM 471 C GLN B 446 -15.681 25.804 -11.567 1.00 0.00 C ATOM 472 O GLN B 446 -15.615 26.672 -12.440 1.00 0.00 O ATOM 473 CB GLN B 446 -15.136 23.490 -12.312 1.00 0.00 C ATOM 474 CG GLN B 446 -14.088 22.381 -12.380 1.00 0.00 C ATOM 475 CD GLN B 446 -12.937 22.736 -13.320 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.924 23.792 -13.947 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.960 21.842 -13.427 1.00 0.00 N ATOM 0 H GLN B 446 -15.208 24.131 -9.579 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.714 25.093 -11.933 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -16.047 23.102 -11.855 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.396 23.807 -13.322 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.695 22.192 -11.381 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.559 21.458 -12.717 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.002 20.975 -12.892 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -11.168 22.023 -14.044 1.00 0.00 H new ATOM 486 N CYS B 447 -16.646 25.781 -10.643 1.00 0.00 N ATOM 487 CA CYS B 447 -17.728 26.759 -10.612 1.00 0.00 C ATOM 488 C CYS B 447 -17.908 27.361 -9.217 1.00 0.00 C ATOM 489 O CYS B 447 -18.819 28.162 -9.001 1.00 0.00 O ATOM 490 CB CYS B 447 -19.011 26.096 -11.118 1.00 0.00 C ATOM 491 SG CYS B 447 -19.401 24.670 -10.073 1.00 0.00 S ATOM 0 H CYS B 447 -16.696 25.085 -9.899 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.477 27.592 -11.269 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.834 26.810 -11.100 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.886 25.779 -12.153 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.300 24.155 -9.613 1.00 0.00 H new ATOM 496 N LYS B 448 -17.038 26.979 -8.274 1.00 0.00 N ATOM 497 CA LYS B 448 -17.030 27.505 -6.913 1.00 0.00 C ATOM 498 C LYS B 448 -18.369 27.326 -6.189 1.00 0.00 C ATOM 499 O LYS B 448 -18.626 27.997 -5.190 1.00 0.00 O ATOM 500 CB LYS B 448 -16.570 28.967 -6.917 1.00 0.00 C ATOM 501 CG LYS B 448 -15.156 29.084 -7.495 1.00 0.00 C ATOM 502 CD LYS B 448 -14.708 30.544 -7.458 1.00 0.00 C ATOM 503 CE LYS B 448 -13.289 30.659 -8.011 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.816 32.056 -7.989 1.00 0.00 N ATOM 0 H LYS B 448 -16.310 26.285 -8.443 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.314 26.916 -6.340 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.261 29.570 -7.506 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.588 29.363 -5.901 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.465 28.466 -6.921 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.139 28.713 -8.520 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.389 31.159 -8.046 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.742 30.920 -6.435 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.616 30.036 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -13.263 30.280 -9.033 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.850 32.101 -8.371 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.446 32.645 -8.570 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.819 32.408 -7.010 1.00 0.00 H new ATOM 518 N ALA B 449 -19.226 26.424 -6.682 1.00 0.00 N ATOM 519 CA ALA B 449 -20.484 26.124 -6.017 1.00 0.00 C ATOM 520 C ALA B 449 -20.188 25.488 -4.657 1.00 0.00 C ATOM 521 O ALA B 449 -19.274 24.672 -4.552 1.00 0.00 O ATOM 522 CB ALA B 449 -21.316 25.191 -6.896 1.00 0.00 C ATOM 0 H ALA B 449 -19.065 25.894 -7.538 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.057 27.037 -5.857 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.259 24.966 -6.397 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.517 25.675 -7.852 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.766 24.265 -7.067 1.00 0.00 H new ATOM 528 N PRO B 450 -20.947 25.846 -3.613 1.00 0.00 N ATOM 529 CA PRO B 450 -20.711 25.367 -2.266 1.00 0.00 C ATOM 530 C PRO B 450 -21.047 23.885 -2.144 1.00 0.00 C ATOM 531 O PRO B 450 -21.954 23.393 -2.817 1.00 0.00 O ATOM 532 CB PRO B 450 -21.614 26.214 -1.367 1.00 0.00 C ATOM 533 CG PRO B 450 -22.743 26.662 -2.296 1.00 0.00 C ATOM 534 CD PRO B 450 -22.077 26.749 -3.667 1.00 0.00 C ATOM 0 HA PRO B 450 -19.662 25.462 -1.984 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -21.995 25.636 -0.525 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.077 27.066 -0.951 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.567 25.948 -2.297 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.155 27.624 -1.990 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.770 26.462 -4.458 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.754 27.768 -3.881 1.00 0.00 H new ATOM 542 N LYS B 451 -20.315 23.172 -1.285 1.00 0.00 N ATOM 543 CA LYS B 451 -20.593 21.776 -0.987 1.00 0.00 C ATOM 544 C LYS B 451 -21.943 21.642 -0.269 1.00 0.00 C ATOM 545 O LYS B 451 -22.811 20.915 -0.751 1.00 0.00 O ATOM 546 CB LYS B 451 -19.436 21.184 -0.172 1.00 0.00 C ATOM 547 CG LYS B 451 -19.734 19.757 0.295 1.00 0.00 C ATOM 548 CD LYS B 451 -19.029 19.470 1.624 1.00 0.00 C ATOM 549 CE LYS B 451 -17.551 19.835 1.526 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.830 19.529 2.776 1.00 0.00 N ATOM 0 H LYS B 451 -19.514 23.551 -0.780 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.670 21.208 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.529 21.186 -0.776 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.243 21.816 0.695 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.810 19.623 0.411 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.403 19.044 -0.460 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.500 20.041 2.424 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.135 18.416 1.880 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.095 19.289 0.700 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.452 20.897 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.306 20.371 3.089 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.512 19.252 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.163 18.748 2.610 1.00 0.00 H new ATOM 564 N PRO B 452 -22.148 22.325 0.874 1.00 0.00 N ATOM 565 CA PRO B 452 -23.438 22.390 1.530 1.00 0.00 C ATOM 566 C PRO B 452 -24.430 23.195 0.695 1.00 0.00 C ATOM 567 O PRO B 452 -24.046 23.869 -0.261 1.00 0.00 O ATOM 568 CB PRO B 452 -23.186 23.065 2.879 1.00 0.00 C ATOM 569 CG PRO B 452 -21.936 23.907 2.633 1.00 0.00 C ATOM 570 CD PRO B 452 -21.156 23.084 1.611 1.00 0.00 C ATOM 0 HA PRO B 452 -23.873 21.399 1.656 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.032 23.682 3.182 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.026 22.332 3.670 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.186 24.895 2.248 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.365 24.057 3.549 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.583 23.729 0.945 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.444 22.422 2.104 1.00 0.00 H new