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= 0.26 K(o=0.54,f=-1.3) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -130:sc= 0.279 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot 134:sc= -2.06! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.392 K(o=-2.2,f=-9.4!) USER MOD Set 2.3: B 433 CYS SG : rot -144:sc= 1.48! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0405 K(o=-2.2,f=-3.3) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.291 K(o=-2.2,f=-4.6) USER MOD Set 2.6: B 444 CYS SG : rot -161:sc= 1.35! USER MOD Set 2.7: B 447 CYS SG : rot -115:sc= -2.25! 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 168:sc= -0.0221 (180deg=-0.447) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.1 K(o=-0.1,f=-2!) USER MOD Single : B 446 GLN : amide:sc=-0.00286 K(o=-0.0029,f=-1.4) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.137 14.563 -2.561 1.00 0.00 N ATOM 156 CA TRP B 426 -18.444 15.065 -2.973 1.00 0.00 C ATOM 157 C TRP B 426 -18.401 15.627 -4.389 1.00 0.00 C ATOM 158 O TRP B 426 -17.409 16.226 -4.800 1.00 0.00 O ATOM 159 CB TRP B 426 -18.897 16.120 -1.970 1.00 0.00 C ATOM 160 CG TRP B 426 -18.036 17.344 -1.888 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.899 17.458 -1.166 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.187 18.624 -2.576 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.357 18.714 -1.342 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.115 19.480 -2.201 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.155 19.164 -3.442 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.008 20.796 -2.660 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.051 20.480 -3.923 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.983 21.295 -3.529 1.00 0.00 C ATOM 0 HA TRP B 426 -19.161 14.244 -2.986 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.911 16.427 -2.225 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.942 15.662 -0.982 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.478 16.682 -0.544 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.500 19.036 -0.892 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.995 18.555 -3.743 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.183 21.419 -2.347 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.799 20.865 -4.600 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.912 22.308 -3.896 1.00 0.00 H new ATOM 179 N LYS B 427 -19.488 15.426 -5.137 1.00 0.00 N ATOM 180 CA LYS B 427 -19.590 15.904 -6.507 1.00 0.00 C ATOM 181 C LYS B 427 -20.244 17.281 -6.524 1.00 0.00 C ATOM 182 O LYS B 427 -21.078 17.581 -5.671 1.00 0.00 O ATOM 183 CB LYS B 427 -20.404 14.910 -7.335 1.00 0.00 C ATOM 184 CG LYS B 427 -20.145 15.134 -8.827 1.00 0.00 C ATOM 185 CD LYS B 427 -21.192 14.420 -9.679 1.00 0.00 C ATOM 186 CE LYS B 427 -22.544 15.127 -9.538 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.585 14.447 -10.336 1.00 0.00 N ATOM 0 H LYS B 427 -20.316 14.929 -4.807 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.594 15.989 -6.942 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.136 13.890 -7.060 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.466 15.029 -7.120 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.160 16.202 -9.046 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.151 14.770 -9.086 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.882 14.414 -10.724 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.281 13.380 -9.367 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.840 15.147 -8.489 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.452 16.163 -9.863 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.490 14.946 -10.223 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.311 14.450 -11.339 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.687 13.465 -10.009 1.00 0.00 H new ATOM 201 N CYS B 428 -19.868 18.117 -7.493 1.00 0.00 N ATOM 202 CA CYS B 428 -20.421 19.453 -7.626 1.00 0.00 C ATOM 203 C CYS B 428 -21.933 19.374 -7.865 1.00 0.00 C ATOM 204 O CYS B 428 -22.379 18.632 -8.743 1.00 0.00 O ATOM 205 CB CYS B 428 -19.713 20.160 -8.783 1.00 0.00 C ATOM 206 SG CYS B 428 -20.259 21.875 -8.846 1.00 0.00 S ATOM 0 H CYS B 428 -19.174 17.882 -8.202 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.262 20.022 -6.710 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.632 20.114 -8.647 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.938 19.659 -9.724 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.227 22.654 -8.980 1.00 0.00 H new ATOM 211 N PRO B 429 -22.732 20.130 -7.094 1.00 0.00 N ATOM 212 CA PRO B 429 -24.178 20.137 -7.203 1.00 0.00 C ATOM 213 C PRO B 429 -24.646 20.888 -8.452 1.00 0.00 C ATOM 214 O PRO B 429 -25.815 20.785 -8.828 1.00 0.00 O ATOM 215 CB PRO B 429 -24.667 20.841 -5.934 1.00 0.00 C ATOM 216 CG PRO B 429 -23.512 21.770 -5.566 1.00 0.00 C ATOM 217 CD PRO B 429 -22.273 21.012 -6.041 1.00 0.00 C ATOM 0 HA PRO B 429 -24.576 19.126 -7.297 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.587 21.398 -6.114 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.877 20.128 -5.137 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.603 22.738 -6.060 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.478 21.961 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.511 21.699 -6.410 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.823 20.446 -5.225 1.00 0.00 H new ATOM 225 N ASN B 430 -23.750 21.641 -9.097 1.00 0.00 N ATOM 226 CA ASN B 430 -24.095 22.404 -10.287 1.00 0.00 C ATOM 227 C ASN B 430 -24.281 21.430 -11.451 1.00 0.00 C ATOM 228 O ASN B 430 -23.370 20.656 -11.747 1.00 0.00 O ATOM 229 CB ASN B 430 -22.953 23.379 -10.589 1.00 0.00 C ATOM 230 CG ASN B 430 -23.432 24.733 -11.090 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.605 24.915 -11.406 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.516 25.694 -11.159 1.00 0.00 N ATOM 0 H ASN B 430 -22.776 21.735 -8.808 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.017 22.966 -10.136 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.360 23.523 -9.686 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.294 22.936 -11.336 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.777 26.625 -11.484 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.552 25.500 -10.887 1.00 0.00 H new ATOM 239 N PRO B 431 -25.444 21.447 -12.122 1.00 0.00 N ATOM 240 CA PRO B 431 -25.695 20.598 -13.273 1.00 0.00 C ATOM 241 C PRO B 431 -24.808 21.008 -14.448 1.00 0.00 C ATOM 242 O PRO B 431 -24.619 20.228 -15.381 1.00 0.00 O ATOM 243 CB PRO B 431 -27.174 20.787 -13.602 1.00 0.00 C ATOM 244 CG PRO B 431 -27.516 22.160 -13.020 1.00 0.00 C ATOM 245 CD PRO B 431 -26.586 22.285 -11.816 1.00 0.00 C ATOM 0 HA PRO B 431 -25.464 19.553 -13.068 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.350 20.755 -14.677 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.785 20.002 -13.156 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.343 22.956 -13.744 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.564 22.220 -12.725 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.283 23.320 -11.660 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.081 21.956 -10.902 1.00 0.00 H new ATOM 253 N THR B 432 -24.264 22.226 -14.404 1.00 0.00 N ATOM 254 CA THR B 432 -23.337 22.721 -15.411 1.00 0.00 C ATOM 255 C THR B 432 -21.876 22.402 -15.085 1.00 0.00 C ATOM 256 O THR B 432 -20.979 22.779 -15.842 1.00 0.00 O ATOM 257 CB THR B 432 -23.550 24.218 -15.667 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.834 24.971 -14.712 1.00 0.00 O ATOM 259 CG2 THR B 432 -25.030 24.601 -15.593 1.00 0.00 C ATOM 0 H THR B 432 -24.459 22.897 -13.661 1.00 0.00 H new ATOM 0 HA THR B 432 -23.561 22.186 -16.334 1.00 0.00 H new ATOM 0 HB THR B 432 -23.189 24.435 -16.672 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.971 25.927 -14.880 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.139 25.669 -15.780 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.588 24.042 -16.344 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.418 24.365 -14.602 1.00 0.00 H new ATOM 267 N CYS B 433 -21.640 21.711 -13.963 1.00 0.00 N ATOM 268 CA CYS B 433 -20.298 21.402 -13.489 1.00 0.00 C ATOM 269 C CYS B 433 -20.110 19.893 -13.358 1.00 0.00 C ATOM 270 O CYS B 433 -19.356 19.288 -14.120 1.00 0.00 O ATOM 271 CB CYS B 433 -20.088 22.102 -12.152 1.00 0.00 C ATOM 272 SG CYS B 433 -18.384 21.865 -11.608 1.00 0.00 S ATOM 0 H CYS B 433 -22.381 21.352 -13.361 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.557 21.758 -14.205 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.305 23.166 -12.249 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.777 21.702 -11.408 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.356 21.730 -10.315 1.00 0.00 H new ATOM 277 N GLU B 434 -20.805 19.294 -12.384 1.00 0.00 N ATOM 278 CA GLU B 434 -20.730 17.870 -12.078 1.00 0.00 C ATOM 279 C GLU B 434 -19.290 17.381 -11.861 1.00 0.00 C ATOM 280 O GLU B 434 -19.034 16.177 -11.908 1.00 0.00 O ATOM 281 CB GLU B 434 -21.452 17.057 -13.155 1.00 0.00 C ATOM 282 CG GLU B 434 -22.934 17.435 -13.195 1.00 0.00 C ATOM 283 CD GLU B 434 -23.716 16.568 -14.183 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.961 16.701 -14.201 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.067 15.783 -14.915 1.00 0.00 O ATOM 0 H GLU B 434 -21.448 19.801 -11.776 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.240 17.714 -11.127 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.996 17.241 -14.128 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.346 15.992 -12.950 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.363 17.328 -12.199 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.034 18.484 -13.474 1.00 0.00 H new ATOM 292 N ASN B 435 -18.349 18.303 -11.623 1.00 0.00 N ATOM 293 CA ASN B 435 -16.966 17.939 -11.347 1.00 0.00 C ATOM 294 C ASN B 435 -16.875 17.237 -9.998 1.00 0.00 C ATOM 295 O ASN B 435 -17.622 17.566 -9.076 1.00 0.00 O ATOM 296 CB ASN B 435 -16.095 19.197 -11.346 1.00 0.00 C ATOM 297 CG ASN B 435 -14.636 18.859 -11.077 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.055 17.999 -11.734 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.030 19.535 -10.106 1.00 0.00 N ATOM 0 H ASN B 435 -18.527 19.307 -11.617 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.610 17.260 -12.121 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.182 19.703 -12.308 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.456 19.891 -10.587 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.052 19.346 -9.887 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.543 20.243 -9.580 1.00 0.00 H new ATOM 306 N MET B 436 -15.963 16.271 -9.868 1.00 0.00 N ATOM 307 CA MET B 436 -15.762 15.583 -8.604 1.00 0.00 C ATOM 308 C MET B 436 -14.788 16.380 -7.741 1.00 0.00 C ATOM 309 O MET B 436 -13.704 16.740 -8.200 1.00 0.00 O ATOM 310 CB MET B 436 -15.236 14.168 -8.863 1.00 0.00 C ATOM 311 CG MET B 436 -15.440 13.325 -7.609 1.00 0.00 C ATOM 312 SD MET B 436 -17.186 12.965 -7.284 1.00 0.00 S ATOM 313 CE MET B 436 -17.106 12.727 -5.497 1.00 0.00 C ATOM 0 H MET B 436 -15.357 15.953 -10.624 1.00 0.00 H new ATOM 0 HA MET B 436 -16.710 15.502 -8.072 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.760 13.720 -9.707 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.179 14.202 -9.126 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.893 12.388 -7.714 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.015 13.848 -6.752 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.116 12.707 -5.087 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.606 11.784 -5.278 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.548 13.547 -5.045 1.00 0.00 H new ATOM 323 N ASN B 437 -15.170 16.661 -6.493 1.00 0.00 N ATOM 324 CA ASN B 437 -14.361 17.480 -5.596 1.00 0.00 C ATOM 325 C ASN B 437 -13.890 16.662 -4.398 1.00 0.00 C ATOM 326 O ASN B 437 -14.609 15.790 -3.905 1.00 0.00 O ATOM 327 CB ASN B 437 -15.169 18.697 -5.148 1.00 0.00 C ATOM 328 CG ASN B 437 -15.611 19.533 -6.339 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.785 20.029 -7.100 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.919 19.693 -6.505 1.00 0.00 N ATOM 0 H ASN B 437 -16.042 16.329 -6.081 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.474 17.825 -6.128 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.044 18.369 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.568 19.308 -4.475 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.270 20.245 -7.288 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.572 19.264 -5.850 1.00 0.00 H new ATOM 337 N PHE B 438 -12.673 16.952 -3.934 1.00 0.00 N ATOM 338 CA PHE B 438 -12.076 16.250 -2.817 1.00 0.00 C ATOM 339 C PHE B 438 -12.732 16.598 -1.481 1.00 0.00 C ATOM 340 O PHE B 438 -13.356 17.651 -1.348 1.00 0.00 O ATOM 341 CB PHE B 438 -10.559 16.476 -2.795 1.00 0.00 C ATOM 342 CG PHE B 438 -9.807 15.827 -3.944 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.223 14.593 -4.472 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.680 16.461 -4.486 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.512 13.999 -5.522 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.957 15.856 -5.523 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.375 14.629 -6.046 1.00 0.00 C ATOM 0 H PHE B 438 -12.080 17.682 -4.329 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.259 15.185 -2.962 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.364 17.548 -2.810 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.161 16.093 -1.855 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.095 14.101 -4.066 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.367 17.421 -4.102 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.840 13.054 -5.929 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -7.076 16.339 -5.919 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.823 14.168 -6.852 1.00 0.00 H new ATOM 357 N SER B 439 -12.590 15.710 -0.492 1.00 0.00 N ATOM 358 CA SER B 439 -13.282 15.838 0.784 1.00 0.00 C ATOM 359 C SER B 439 -12.891 17.111 1.529 1.00 0.00 C ATOM 360 O SER B 439 -13.710 17.673 2.256 1.00 0.00 O ATOM 361 CB SER B 439 -12.959 14.608 1.639 1.00 0.00 C ATOM 362 OG SER B 439 -13.504 14.759 2.935 1.00 0.00 O ATOM 0 H SER B 439 -11.993 14.886 -0.558 1.00 0.00 H new ATOM 0 HA SER B 439 -14.353 15.902 0.590 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.364 13.712 1.168 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.879 14.474 1.704 1.00 0.00 H new ATOM 0 HG SER B 439 -13.293 13.967 3.473 1.00 0.00 H new ATOM 368 N TRP B 440 -11.650 17.575 1.357 1.00 0.00 N ATOM 369 CA TRP B 440 -11.169 18.746 2.075 1.00 0.00 C ATOM 370 C TRP B 440 -11.644 20.058 1.446 1.00 0.00 C ATOM 371 O TRP B 440 -11.458 21.119 2.037 1.00 0.00 O ATOM 372 CB TRP B 440 -9.648 18.693 2.204 1.00 0.00 C ATOM 373 CG TRP B 440 -8.902 18.378 0.949 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.492 17.152 0.561 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.524 19.279 -0.136 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.852 17.237 -0.658 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.839 18.531 -1.135 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.682 20.658 -0.364 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.320 19.129 -2.290 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.176 21.260 -1.525 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.489 20.501 -2.484 1.00 0.00 C ATOM 0 H TRP B 440 -10.966 17.155 0.727 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.602 18.724 3.075 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.300 19.655 2.580 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.391 17.946 2.955 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.642 16.241 1.121 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.440 16.442 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.201 21.262 0.366 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.794 18.535 -3.023 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.317 22.319 -1.682 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.092 20.976 -3.369 1.00 0.00 H new ATOM 392 N ARG B 441 -12.256 20.002 0.257 1.00 0.00 N ATOM 393 CA ARG B 441 -12.823 21.190 -0.370 1.00 0.00 C ATOM 394 C ARG B 441 -14.194 21.506 0.218 1.00 0.00 C ATOM 395 O ARG B 441 -14.906 20.606 0.661 1.00 0.00 O ATOM 396 CB ARG B 441 -12.943 21.007 -1.885 1.00 0.00 C ATOM 397 CG ARG B 441 -11.565 21.021 -2.540 1.00 0.00 C ATOM 398 CD ARG B 441 -11.723 21.069 -4.059 1.00 0.00 C ATOM 399 NE ARG B 441 -10.418 21.135 -4.723 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.681 22.243 -4.820 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.120 23.405 -4.336 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.492 22.191 -5.412 1.00 0.00 N ATOM 0 H ARG B 441 -12.368 19.145 -0.285 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.149 22.023 -0.171 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.446 20.065 -2.104 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.559 21.802 -2.305 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.996 21.884 -2.196 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.004 20.133 -2.250 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.264 20.186 -4.400 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.321 21.936 -4.338 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.050 20.279 -5.138 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -11.032 23.457 -3.883 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.543 24.242 -4.419 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.148 21.308 -5.789 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.924 23.034 -5.489 1.00 0.00 H new ATOM 416 N ASN B 442 -14.562 22.790 0.216 1.00 0.00 N ATOM 417 CA ASN B 442 -15.887 23.230 0.633 1.00 0.00 C ATOM 418 C ASN B 442 -16.609 23.914 -0.531 1.00 0.00 C ATOM 419 O ASN B 442 -17.789 24.230 -0.425 1.00 0.00 O ATOM 420 CB ASN B 442 -15.766 24.166 1.834 1.00 0.00 C ATOM 421 CG ASN B 442 -15.195 23.449 3.051 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.449 22.266 3.262 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.418 24.163 3.860 1.00 0.00 N ATOM 0 H ASN B 442 -13.947 23.550 -0.075 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.478 22.364 0.930 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.126 25.010 1.575 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.747 24.573 2.078 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.010 23.730 4.689 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.230 25.144 3.652 1.00 0.00 H new ATOM 430 N GLU B 443 -15.890 24.134 -1.634 1.00 0.00 N ATOM 431 CA GLU B 443 -16.431 24.736 -2.838 1.00 0.00 C ATOM 432 C GLU B 443 -15.935 23.977 -4.063 1.00 0.00 C ATOM 433 O GLU B 443 -14.907 23.298 -4.006 1.00 0.00 O ATOM 434 CB GLU B 443 -16.026 26.211 -2.939 1.00 0.00 C ATOM 435 CG GLU B 443 -16.319 26.978 -1.644 1.00 0.00 C ATOM 436 CD GLU B 443 -15.165 26.924 -0.639 1.00 0.00 C ATOM 437 OE1 GLU B 443 -14.136 26.279 -0.945 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.326 27.536 0.441 1.00 0.00 O ATOM 0 H GLU B 443 -14.902 23.893 -1.709 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.519 24.680 -2.793 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.963 26.280 -3.168 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.561 26.678 -3.766 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -16.534 28.019 -1.886 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -17.216 26.567 -1.181 1.00 0.00 H new ATOM 445 N CYS B 444 -16.666 24.093 -5.173 1.00 0.00 N ATOM 446 CA CYS B 444 -16.328 23.419 -6.410 1.00 0.00 C ATOM 447 C CYS B 444 -15.003 23.938 -6.957 1.00 0.00 C ATOM 448 O CYS B 444 -14.664 25.107 -6.781 1.00 0.00 O ATOM 449 CB CYS B 444 -17.451 23.624 -7.422 1.00 0.00 C ATOM 450 SG CYS B 444 -17.066 22.707 -8.930 1.00 0.00 S ATOM 0 H CYS B 444 -17.511 24.661 -5.231 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.214 22.352 -6.219 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.399 23.282 -7.006 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.566 24.685 -7.646 1.00 0.00 H new ATOM 0 HG CYS B 444 -17.779 23.170 -9.913 1.00 0.00 H new ATOM 455 N ASN B 445 -14.251 23.062 -7.627 1.00 0.00 N ATOM 456 CA ASN B 445 -12.946 23.396 -8.161 1.00 0.00 C ATOM 457 C ASN B 445 -13.061 24.129 -9.498 1.00 0.00 C ATOM 458 O ASN B 445 -12.044 24.521 -10.065 1.00 0.00 O ATOM 459 CB ASN B 445 -12.159 22.095 -8.348 1.00 0.00 C ATOM 460 CG ASN B 445 -10.665 22.289 -8.136 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.203 23.371 -7.783 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.899 21.226 -8.351 1.00 0.00 N ATOM 0 H ASN B 445 -14.538 22.101 -7.810 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.434 24.061 -7.465 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.529 21.345 -7.648 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.334 21.708 -9.352 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.889 21.291 -8.224 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.320 20.344 -8.643 1.00 0.00 H new ATOM 469 N GLN B 446 -14.286 24.316 -10.013 1.00 0.00 N ATOM 470 CA GLN B 446 -14.465 24.857 -11.357 1.00 0.00 C ATOM 471 C GLN B 446 -15.535 25.944 -11.399 1.00 0.00 C ATOM 472 O GLN B 446 -15.360 26.952 -12.086 1.00 0.00 O ATOM 473 CB GLN B 446 -14.855 23.712 -12.299 1.00 0.00 C ATOM 474 CG GLN B 446 -13.856 22.558 -12.186 1.00 0.00 C ATOM 475 CD GLN B 446 -13.886 21.647 -13.408 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.696 21.827 -14.313 1.00 0.00 O ATOM 477 NE2 GLN B 446 -13.002 20.658 -13.439 1.00 0.00 N ATOM 0 H GLN B 446 -15.154 24.102 -9.521 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.526 25.313 -11.671 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.857 23.358 -12.055 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.886 24.074 -13.327 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.851 22.961 -12.060 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.079 21.973 -11.294 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.344 20.538 -12.669 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -12.981 20.018 -14.233 1.00 0.00 H new ATOM 486 N CYS B 447 -16.634 25.751 -10.670 1.00 0.00 N ATOM 487 CA CYS B 447 -17.737 26.710 -10.647 1.00 0.00 C ATOM 488 C CYS B 447 -17.905 27.339 -9.261 1.00 0.00 C ATOM 489 O CYS B 447 -18.796 28.164 -9.061 1.00 0.00 O ATOM 490 CB CYS B 447 -19.017 26.014 -11.112 1.00 0.00 C ATOM 491 SG CYS B 447 -19.380 24.632 -10.002 1.00 0.00 S ATOM 0 H CYS B 447 -16.784 24.931 -10.082 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.513 27.528 -11.331 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.848 26.720 -11.117 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.899 25.654 -12.134 1.00 0.00 H new ATOM 0 HG CYS B 447 -19.280 23.513 -10.656 1.00 0.00 H new ATOM 496 N LYS B 448 -17.049 26.950 -8.308 1.00 0.00 N ATOM 497 CA LYS B 448 -17.036 27.488 -6.952 1.00 0.00 C ATOM 498 C LYS B 448 -18.378 27.318 -6.237 1.00 0.00 C ATOM 499 O LYS B 448 -18.642 28.010 -5.254 1.00 0.00 O ATOM 500 CB LYS B 448 -16.572 28.950 -6.966 1.00 0.00 C ATOM 501 CG LYS B 448 -15.172 29.062 -7.575 1.00 0.00 C ATOM 502 CD LYS B 448 -14.721 30.523 -7.549 1.00 0.00 C ATOM 503 CE LYS B 448 -13.330 30.633 -8.173 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.846 32.025 -8.146 1.00 0.00 N ATOM 0 H LYS B 448 -16.335 26.239 -8.466 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.319 26.906 -6.373 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.274 29.555 -7.540 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.566 29.346 -5.950 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.470 28.443 -7.016 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.179 28.690 -8.600 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.429 31.144 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.702 30.892 -6.523 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.634 29.992 -7.633 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -13.360 30.275 -9.202 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.900 32.072 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.500 32.630 -8.682 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.796 32.356 -7.161 1.00 0.00 H new ATOM 518 N ALA B 449 -19.228 26.408 -6.720 1.00 0.00 N ATOM 519 CA ALA B 449 -20.484 26.107 -6.052 1.00 0.00 C ATOM 520 C ALA B 449 -20.192 25.476 -4.690 1.00 0.00 C ATOM 521 O ALA B 449 -19.271 24.670 -4.574 1.00 0.00 O ATOM 522 CB ALA B 449 -21.317 25.169 -6.931 1.00 0.00 C ATOM 0 H ALA B 449 -19.064 25.870 -7.571 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.055 27.022 -5.893 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.259 24.943 -6.431 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.520 25.651 -7.887 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.765 24.244 -7.101 1.00 0.00 H new ATOM 528 N PRO B 450 -20.959 25.830 -3.656 1.00 0.00 N ATOM 529 CA PRO B 450 -20.731 25.356 -2.302 1.00 0.00 C ATOM 530 C PRO B 450 -21.064 23.869 -2.185 1.00 0.00 C ATOM 531 O PRO B 450 -21.943 23.362 -2.884 1.00 0.00 O ATOM 532 CB PRO B 450 -21.647 26.202 -1.418 1.00 0.00 C ATOM 533 CG PRO B 450 -22.773 26.629 -2.358 1.00 0.00 C ATOM 534 CD PRO B 450 -22.100 26.720 -3.727 1.00 0.00 C ATOM 0 HA PRO B 450 -19.687 25.456 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.028 25.628 -0.573 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.121 27.064 -1.007 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.587 25.904 -2.361 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.200 27.586 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.783 26.420 -4.521 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.788 27.742 -3.944 1.00 0.00 H new ATOM 542 N LYS B 451 -20.356 23.169 -1.292 1.00 0.00 N ATOM 543 CA LYS B 451 -20.639 21.774 -0.980 1.00 0.00 C ATOM 544 C LYS B 451 -21.990 21.644 -0.265 1.00 0.00 C ATOM 545 O LYS B 451 -22.853 20.906 -0.742 1.00 0.00 O ATOM 546 CB LYS B 451 -19.486 21.188 -0.157 1.00 0.00 C ATOM 547 CG LYS B 451 -19.785 19.761 0.311 1.00 0.00 C ATOM 548 CD LYS B 451 -19.092 19.472 1.644 1.00 0.00 C ATOM 549 CE LYS B 451 -17.613 19.845 1.559 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.905 19.534 2.815 1.00 0.00 N ATOM 0 H LYS B 451 -19.572 23.558 -0.768 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.716 21.200 -1.903 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.575 21.190 -0.756 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.300 21.822 0.709 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.861 19.626 0.418 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.448 19.048 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.572 20.038 2.442 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.195 18.416 1.895 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.147 19.306 0.734 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.517 20.908 1.339 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.360 20.365 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.596 19.283 3.550 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.259 18.734 2.660 1.00 0.00 H new ATOM 564 N PRO B 452 -22.204 22.342 0.865 1.00 0.00 N ATOM 565 CA PRO B 452 -23.497 22.411 1.520 1.00 0.00 C ATOM 566 C PRO B 452 -24.482 23.205 0.660 1.00 0.00 C ATOM 567 O PRO B 452 -24.099 23.813 -0.341 1.00 0.00 O ATOM 568 CB PRO B 452 -23.249 23.111 2.857 1.00 0.00 C ATOM 569 CG PRO B 452 -22.001 23.953 2.597 1.00 0.00 C ATOM 570 CD PRO B 452 -21.212 23.107 1.603 1.00 0.00 C ATOM 0 HA PRO B 452 -23.932 21.423 1.668 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.097 23.731 3.148 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.088 22.393 3.661 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.253 24.930 2.184 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.437 24.130 3.513 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.624 23.735 0.934 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.513 22.448 2.118 1.00 0.00 H new