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= 0.098 K(o=0.2,f=-0.91) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -130:sc= 0.102 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -178:sc= -2.48! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.285 K(o=-1.6,f=-9.8!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.944! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0202 K(o=-1.6,f=-3.3) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.463 K(o=-1.6,f=-4.6) USER MOD Set 2.6: B 444 CYS SG : rot 137:sc= 1.96! USER MOD Set 2.7: B 447 CYS SG : rot -37:sc= -1.27! 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 167:sc=-0.00432 (180deg=-0.321) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0975 K(o=-0.098,f=-2.2!) USER MOD Single : B 446 GLN : amide:sc= -0.0106 K(o=-0.011,f=-1.3) USER MOD Single : B 448 LYS NZ :NH3+ 164:sc= -0.0595 (180deg=-0.318) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.090 14.633 -2.471 1.00 0.00 N ATOM 156 CA TRP B 426 -18.410 15.112 -2.847 1.00 0.00 C ATOM 157 C TRP B 426 -18.405 15.661 -4.271 1.00 0.00 C ATOM 158 O TRP B 426 -17.407 16.216 -4.725 1.00 0.00 O ATOM 159 CB TRP B 426 -18.853 16.172 -1.841 1.00 0.00 C ATOM 160 CG TRP B 426 -18.003 17.405 -1.778 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.872 17.541 -1.053 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.157 18.666 -2.500 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.336 18.795 -1.252 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.089 19.535 -2.140 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.121 19.182 -3.386 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -16.983 20.839 -2.633 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.021 20.483 -3.895 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.958 21.315 -3.518 1.00 0.00 C ATOM 0 HA TRP B 426 -19.119 14.285 -2.829 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.874 16.469 -2.080 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.877 15.718 -0.850 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.450 16.780 -0.413 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.487 19.134 -0.799 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -19.955 18.562 -3.680 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.160 21.471 -2.335 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.769 20.848 -4.583 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.891 22.320 -3.909 1.00 0.00 H new ATOM 179 N LYS B 427 -19.527 15.499 -4.976 1.00 0.00 N ATOM 180 CA LYS B 427 -19.650 15.946 -6.356 1.00 0.00 C ATOM 181 C LYS B 427 -20.300 17.324 -6.396 1.00 0.00 C ATOM 182 O LYS B 427 -21.138 17.647 -5.551 1.00 0.00 O ATOM 183 CB LYS B 427 -20.481 14.934 -7.145 1.00 0.00 C ATOM 184 CG LYS B 427 -20.204 15.097 -8.641 1.00 0.00 C ATOM 185 CD LYS B 427 -21.269 14.385 -9.475 1.00 0.00 C ATOM 186 CE LYS B 427 -22.603 15.123 -9.367 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.648 14.453 -10.162 1.00 0.00 N ATOM 0 H LYS B 427 -20.368 15.057 -4.605 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.661 16.018 -6.809 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.235 13.921 -6.828 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.542 15.083 -6.943 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.184 16.156 -8.898 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.220 14.693 -8.879 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.954 14.338 -10.517 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.384 13.357 -9.131 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.912 15.171 -8.323 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.483 16.150 -9.712 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.543 14.975 -10.070 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.362 14.429 -11.162 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.778 13.481 -9.816 1.00 0.00 H new ATOM 201 N CYS B 428 -19.914 18.134 -7.382 1.00 0.00 N ATOM 202 CA CYS B 428 -20.453 19.472 -7.544 1.00 0.00 C ATOM 203 C CYS B 428 -21.963 19.403 -7.796 1.00 0.00 C ATOM 204 O CYS B 428 -22.403 18.646 -8.666 1.00 0.00 O ATOM 205 CB CYS B 428 -19.728 20.150 -8.705 1.00 0.00 C ATOM 206 SG CYS B 428 -20.251 21.875 -8.798 1.00 0.00 S ATOM 0 H CYS B 428 -19.221 17.877 -8.085 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.297 20.056 -6.637 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.649 20.091 -8.561 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.953 19.637 -9.640 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.669 22.451 -9.808 1.00 0.00 H new ATOM 211 N PRO B 429 -22.762 20.183 -7.052 1.00 0.00 N ATOM 212 CA PRO B 429 -24.210 20.195 -7.176 1.00 0.00 C ATOM 213 C PRO B 429 -24.660 20.934 -8.437 1.00 0.00 C ATOM 214 O PRO B 429 -25.821 20.832 -8.832 1.00 0.00 O ATOM 215 CB PRO B 429 -24.710 20.919 -5.927 1.00 0.00 C ATOM 216 CG PRO B 429 -23.562 21.862 -5.573 1.00 0.00 C ATOM 217 CD PRO B 429 -22.316 21.094 -6.017 1.00 0.00 C ATOM 0 HA PRO B 429 -24.609 19.184 -7.259 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.632 21.466 -6.123 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.920 20.221 -5.116 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.652 22.816 -6.093 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.538 22.082 -4.506 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.552 21.773 -6.396 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.873 20.551 -5.182 1.00 0.00 H new ATOM 225 N ASN B 430 -23.754 21.679 -9.075 1.00 0.00 N ATOM 226 CA ASN B 430 -24.077 22.433 -10.274 1.00 0.00 C ATOM 227 C ASN B 430 -24.289 21.449 -11.431 1.00 0.00 C ATOM 228 O ASN B 430 -23.403 20.641 -11.711 1.00 0.00 O ATOM 229 CB ASN B 430 -22.909 23.379 -10.586 1.00 0.00 C ATOM 230 CG ASN B 430 -23.355 24.734 -11.105 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.522 24.945 -11.415 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.415 25.667 -11.196 1.00 0.00 N ATOM 0 H ASN B 430 -22.784 21.772 -8.772 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.985 23.018 -10.132 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.315 23.521 -9.683 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.259 22.911 -11.325 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.653 26.599 -11.534 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.455 25.451 -10.928 1.00 0.00 H new ATOM 239 N PRO B 431 -25.445 21.498 -12.112 1.00 0.00 N ATOM 240 CA PRO B 431 -25.720 20.640 -13.251 1.00 0.00 C ATOM 241 C PRO B 431 -24.821 21.008 -14.432 1.00 0.00 C ATOM 242 O PRO B 431 -24.666 20.222 -15.362 1.00 0.00 O ATOM 243 CB PRO B 431 -27.194 20.864 -13.588 1.00 0.00 C ATOM 244 CG PRO B 431 -27.492 22.256 -13.032 1.00 0.00 C ATOM 245 CD PRO B 431 -26.560 22.380 -11.830 1.00 0.00 C ATOM 0 HA PRO B 431 -25.520 19.592 -13.028 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.369 20.817 -14.663 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.828 20.106 -13.128 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.295 23.032 -13.772 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.537 22.353 -12.739 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.223 23.408 -11.699 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.066 22.090 -10.909 1.00 0.00 H new ATOM 253 N THR B 432 -24.226 22.205 -14.395 1.00 0.00 N ATOM 254 CA THR B 432 -23.279 22.658 -15.404 1.00 0.00 C ATOM 255 C THR B 432 -21.831 22.300 -15.071 1.00 0.00 C ATOM 256 O THR B 432 -20.917 22.634 -15.826 1.00 0.00 O ATOM 257 CB THR B 432 -23.447 24.157 -15.685 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.714 24.898 -14.734 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.918 24.583 -15.619 1.00 0.00 C ATOM 0 H THR B 432 -24.393 22.888 -13.656 1.00 0.00 H new ATOM 0 HA THR B 432 -23.515 22.115 -16.319 1.00 0.00 H new ATOM 0 HB THR B 432 -23.077 24.351 -16.692 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.819 25.856 -14.914 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.997 25.651 -15.823 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.491 24.028 -16.362 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.313 24.374 -14.625 1.00 0.00 H new ATOM 267 N CYS B 433 -21.621 21.621 -13.935 1.00 0.00 N ATOM 268 CA CYS B 433 -20.295 21.287 -13.444 1.00 0.00 C ATOM 269 C CYS B 433 -20.147 19.775 -13.281 1.00 0.00 C ATOM 270 O CYS B 433 -19.411 19.137 -14.030 1.00 0.00 O ATOM 271 CB CYS B 433 -20.074 22.007 -12.113 1.00 0.00 C ATOM 272 SG CYS B 433 -18.380 21.740 -11.558 1.00 0.00 S ATOM 0 H CYS B 433 -22.376 21.290 -13.334 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.541 21.611 -14.162 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.266 23.074 -12.228 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.775 21.636 -11.366 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.978 22.773 -10.879 1.00 0.00 H new ATOM 277 N GLU B 434 -20.853 19.214 -12.291 1.00 0.00 N ATOM 278 CA GLU B 434 -20.801 17.797 -11.954 1.00 0.00 C ATOM 279 C GLU B 434 -19.372 17.295 -11.723 1.00 0.00 C ATOM 280 O GLU B 434 -19.132 16.090 -11.746 1.00 0.00 O ATOM 281 CB GLU B 434 -21.532 16.969 -13.016 1.00 0.00 C ATOM 282 CG GLU B 434 -23.012 17.353 -13.053 1.00 0.00 C ATOM 283 CD GLU B 434 -23.799 16.482 -14.033 1.00 0.00 C ATOM 284 OE1 GLU B 434 -25.044 16.624 -14.048 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.157 15.685 -14.758 1.00 0.00 O ATOM 0 H GLU B 434 -21.486 19.747 -11.695 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.317 17.669 -11.003 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -21.080 17.136 -13.994 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.429 15.907 -12.795 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.439 17.254 -12.055 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.109 18.400 -13.339 1.00 0.00 H new ATOM 292 N ASN B 435 -18.420 18.206 -11.504 1.00 0.00 N ATOM 293 CA ASN B 435 -17.041 17.829 -11.237 1.00 0.00 C ATOM 294 C ASN B 435 -16.945 17.172 -9.861 1.00 0.00 C ATOM 295 O ASN B 435 -17.669 17.552 -8.941 1.00 0.00 O ATOM 296 CB ASN B 435 -16.148 19.071 -11.288 1.00 0.00 C ATOM 297 CG ASN B 435 -14.684 18.706 -11.075 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.138 17.868 -11.789 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.045 19.330 -10.093 1.00 0.00 N ATOM 0 H ASN B 435 -18.586 19.212 -11.508 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.707 17.120 -11.994 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.265 19.567 -12.251 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.464 19.781 -10.523 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.064 19.120 -9.908 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.535 20.020 -9.523 1.00 0.00 H new ATOM 306 N MET B 436 -16.055 16.190 -9.717 1.00 0.00 N ATOM 307 CA MET B 436 -15.847 15.548 -8.431 1.00 0.00 C ATOM 308 C MET B 436 -14.861 16.380 -7.617 1.00 0.00 C ATOM 309 O MET B 436 -13.853 16.832 -8.157 1.00 0.00 O ATOM 310 CB MET B 436 -15.327 14.128 -8.648 1.00 0.00 C ATOM 311 CG MET B 436 -15.552 13.313 -7.380 1.00 0.00 C ATOM 312 SD MET B 436 -17.302 12.967 -7.072 1.00 0.00 S ATOM 313 CE MET B 436 -17.219 12.604 -5.306 1.00 0.00 C ATOM 0 H MET B 436 -15.473 15.828 -10.472 1.00 0.00 H new ATOM 0 HA MET B 436 -16.786 15.483 -7.881 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.842 13.664 -9.489 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.266 14.150 -8.897 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.008 12.372 -7.457 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.137 13.852 -6.528 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.226 12.593 -4.889 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.754 11.630 -5.156 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.627 13.370 -4.805 1.00 0.00 H new ATOM 323 N ASN B 437 -15.134 16.586 -6.326 1.00 0.00 N ATOM 324 CA ASN B 437 -14.311 17.442 -5.485 1.00 0.00 C ATOM 325 C ASN B 437 -13.790 16.677 -4.269 1.00 0.00 C ATOM 326 O ASN B 437 -14.478 15.809 -3.725 1.00 0.00 O ATOM 327 CB ASN B 437 -15.124 18.673 -5.062 1.00 0.00 C ATOM 328 CG ASN B 437 -15.644 19.440 -6.269 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.865 19.941 -7.078 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.964 19.536 -6.397 1.00 0.00 N ATOM 0 H ASN B 437 -15.927 16.165 -5.842 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.442 17.772 -6.054 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -15.962 18.360 -4.440 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.502 19.329 -4.453 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.364 20.040 -7.189 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.576 19.106 -5.704 1.00 0.00 H new ATOM 337 N PHE B 438 -12.567 17.008 -3.846 1.00 0.00 N ATOM 338 CA PHE B 438 -11.942 16.394 -2.685 1.00 0.00 C ATOM 339 C PHE B 438 -12.687 16.721 -1.392 1.00 0.00 C ATOM 340 O PHE B 438 -13.360 17.750 -1.302 1.00 0.00 O ATOM 341 CB PHE B 438 -10.458 16.777 -2.597 1.00 0.00 C ATOM 342 CG PHE B 438 -9.557 16.214 -3.686 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.354 16.874 -3.988 1.00 0.00 C ATOM 344 CD2 PHE B 438 -9.893 15.044 -4.385 1.00 0.00 C ATOM 345 CE1 PHE B 438 -7.480 16.357 -4.956 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.026 14.530 -5.360 1.00 0.00 C ATOM 347 CZ PHE B 438 -7.816 15.186 -5.643 1.00 0.00 C ATOM 0 H PHE B 438 -11.987 17.711 -4.304 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.002 15.313 -2.814 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.382 17.864 -2.617 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.075 16.448 -1.631 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.100 17.787 -3.470 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -10.823 14.538 -4.171 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -6.550 16.862 -5.170 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.289 13.629 -5.894 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.146 14.786 -6.390 1.00 0.00 H new ATOM 357 N SER B 439 -12.571 15.851 -0.386 1.00 0.00 N ATOM 358 CA SER B 439 -13.340 15.966 0.846 1.00 0.00 C ATOM 359 C SER B 439 -13.025 17.258 1.604 1.00 0.00 C ATOM 360 O SER B 439 -13.903 17.809 2.268 1.00 0.00 O ATOM 361 CB SER B 439 -13.034 14.758 1.730 1.00 0.00 C ATOM 362 OG SER B 439 -13.700 14.882 2.967 1.00 0.00 O ATOM 0 H SER B 439 -11.941 15.049 -0.407 1.00 0.00 H new ATOM 0 HA SER B 439 -14.398 15.995 0.587 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.348 13.842 1.229 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.959 14.680 1.893 1.00 0.00 H new ATOM 0 HG SER B 439 -13.499 14.103 3.526 1.00 0.00 H new ATOM 368 N TRP B 440 -11.783 17.745 1.509 1.00 0.00 N ATOM 369 CA TRP B 440 -11.364 18.919 2.256 1.00 0.00 C ATOM 370 C TRP B 440 -11.808 20.227 1.601 1.00 0.00 C ATOM 371 O TRP B 440 -11.678 21.289 2.209 1.00 0.00 O ATOM 372 CB TRP B 440 -9.851 18.890 2.470 1.00 0.00 C ATOM 373 CG TRP B 440 -9.026 18.642 1.246 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.573 17.440 0.830 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.586 19.598 0.235 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.850 17.588 -0.334 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.813 18.909 -0.740 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.756 20.983 0.057 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.208 19.565 -1.816 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.159 21.651 -1.025 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.377 20.948 -1.954 1.00 0.00 C ATOM 0 H TRP B 440 -11.056 17.339 0.920 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.861 18.884 3.226 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.546 19.842 2.904 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.621 18.117 3.203 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.751 16.502 1.335 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.400 16.821 -0.832 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.354 21.541 0.762 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.618 19.012 -2.532 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.303 22.715 -1.143 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -6.907 21.472 -2.773 1.00 0.00 H new ATOM 392 N ARG B 441 -12.332 20.165 0.370 1.00 0.00 N ATOM 393 CA ARG B 441 -12.862 21.349 -0.291 1.00 0.00 C ATOM 394 C ARG B 441 -14.247 21.687 0.250 1.00 0.00 C ATOM 395 O ARG B 441 -15.008 20.792 0.608 1.00 0.00 O ATOM 396 CB ARG B 441 -12.931 21.135 -1.803 1.00 0.00 C ATOM 397 CG ARG B 441 -11.532 21.101 -2.413 1.00 0.00 C ATOM 398 CD ARG B 441 -11.652 21.073 -3.937 1.00 0.00 C ATOM 399 NE ARG B 441 -10.333 21.029 -4.573 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.517 22.077 -4.685 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.879 23.273 -4.226 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.331 21.927 -5.262 1.00 0.00 N ATOM 0 H ARG B 441 -12.397 19.309 -0.180 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.190 22.183 -0.086 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.449 20.200 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.513 21.935 -2.261 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.962 21.975 -2.097 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -10.990 20.223 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.235 20.204 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.193 21.956 -4.278 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.018 20.137 -4.955 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.790 23.395 -3.783 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.246 24.067 -4.318 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.048 21.013 -5.617 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.702 22.725 -5.351 1.00 0.00 H new ATOM 416 N ASN B 442 -14.570 22.981 0.299 1.00 0.00 N ATOM 417 CA ASN B 442 -15.896 23.445 0.685 1.00 0.00 C ATOM 418 C ASN B 442 -16.617 24.074 -0.504 1.00 0.00 C ATOM 419 O ASN B 442 -17.788 24.430 -0.401 1.00 0.00 O ATOM 420 CB ASN B 442 -15.775 24.435 1.846 1.00 0.00 C ATOM 421 CG ASN B 442 -15.234 23.767 3.105 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.449 22.577 3.331 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.529 24.530 3.935 1.00 0.00 N ATOM 0 H ASN B 442 -13.918 23.732 0.072 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.491 22.593 1.014 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.117 25.255 1.558 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.752 24.870 2.056 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.146 24.132 4.793 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.371 25.513 3.714 1.00 0.00 H new ATOM 430 N GLU B 443 -15.917 24.206 -1.635 1.00 0.00 N ATOM 431 CA GLU B 443 -16.481 24.760 -2.856 1.00 0.00 C ATOM 432 C GLU B 443 -15.952 24.003 -4.072 1.00 0.00 C ATOM 433 O GLU B 443 -14.917 23.342 -3.999 1.00 0.00 O ATOM 434 CB GLU B 443 -16.136 26.248 -2.976 1.00 0.00 C ATOM 435 CG GLU B 443 -16.685 27.050 -1.797 1.00 0.00 C ATOM 436 CD GLU B 443 -16.389 28.542 -1.941 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.902 29.311 -1.096 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.654 28.905 -2.887 1.00 0.00 O ATOM 0 H GLU B 443 -14.939 23.928 -1.723 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.565 24.653 -2.816 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.054 26.368 -3.026 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.544 26.643 -3.907 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.762 26.898 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.247 26.680 -0.870 1.00 0.00 H new ATOM 445 N CYS B 444 -16.672 24.109 -5.189 1.00 0.00 N ATOM 446 CA CYS B 444 -16.336 23.404 -6.409 1.00 0.00 C ATOM 447 C CYS B 444 -14.987 23.870 -6.945 1.00 0.00 C ATOM 448 O CYS B 444 -14.608 25.028 -6.786 1.00 0.00 O ATOM 449 CB CYS B 444 -17.440 23.634 -7.440 1.00 0.00 C ATOM 450 SG CYS B 444 -17.047 22.709 -8.941 1.00 0.00 S ATOM 0 H CYS B 444 -17.506 24.691 -5.265 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.257 22.337 -6.201 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.401 23.311 -7.040 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.529 24.697 -7.665 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.119 22.118 -9.380 1.00 0.00 H new ATOM 455 N ASN B 445 -14.261 22.954 -7.586 1.00 0.00 N ATOM 456 CA ASN B 445 -12.938 23.231 -8.109 1.00 0.00 C ATOM 457 C ASN B 445 -13.024 23.950 -9.458 1.00 0.00 C ATOM 458 O ASN B 445 -11.991 24.307 -10.022 1.00 0.00 O ATOM 459 CB ASN B 445 -12.202 21.901 -8.276 1.00 0.00 C ATOM 460 CG ASN B 445 -10.702 22.037 -8.060 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.206 23.082 -7.650 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.972 20.965 -8.343 1.00 0.00 N ATOM 0 H ASN B 445 -14.581 22.000 -7.754 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.402 23.881 -7.417 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.604 21.175 -7.569 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.388 21.509 -9.276 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.960 20.991 -8.222 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.424 20.115 -8.682 1.00 0.00 H new ATOM 469 N GLN B 446 -14.239 24.161 -9.988 1.00 0.00 N ATOM 470 CA GLN B 446 -14.398 24.675 -11.343 1.00 0.00 C ATOM 471 C GLN B 446 -15.455 25.778 -11.427 1.00 0.00 C ATOM 472 O GLN B 446 -15.275 26.741 -12.171 1.00 0.00 O ATOM 473 CB GLN B 446 -14.792 23.521 -12.269 1.00 0.00 C ATOM 474 CG GLN B 446 -13.796 22.368 -12.141 1.00 0.00 C ATOM 475 CD GLN B 446 -13.804 21.456 -13.364 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.590 21.641 -14.289 1.00 0.00 O ATOM 477 NE2 GLN B 446 -12.919 20.462 -13.375 1.00 0.00 N ATOM 0 H GLN B 446 -15.115 23.983 -9.497 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.447 25.112 -11.649 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.794 23.173 -12.020 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.823 23.870 -13.301 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.793 22.771 -11.998 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.034 21.783 -11.253 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.281 20.338 -12.589 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -12.879 19.824 -14.170 1.00 0.00 H new ATOM 486 N CYS B 447 -16.544 25.637 -10.672 1.00 0.00 N ATOM 487 CA CYS B 447 -17.640 26.600 -10.695 1.00 0.00 C ATOM 488 C CYS B 447 -17.850 27.263 -9.331 1.00 0.00 C ATOM 489 O CYS B 447 -18.775 28.061 -9.169 1.00 0.00 O ATOM 490 CB CYS B 447 -18.912 25.915 -11.197 1.00 0.00 C ATOM 491 SG CYS B 447 -19.364 24.582 -10.064 1.00 0.00 S ATOM 0 H CYS B 447 -16.689 24.857 -10.032 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.381 27.404 -11.384 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.724 26.638 -11.267 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.752 25.517 -12.199 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.287 23.996 -9.631 1.00 0.00 H new ATOM 496 N LYS B 448 -16.994 26.933 -8.355 1.00 0.00 N ATOM 497 CA LYS B 448 -17.005 27.535 -7.025 1.00 0.00 C ATOM 498 C LYS B 448 -18.342 27.352 -6.304 1.00 0.00 C ATOM 499 O LYS B 448 -18.607 28.043 -5.320 1.00 0.00 O ATOM 500 CB LYS B 448 -16.603 29.013 -7.114 1.00 0.00 C ATOM 501 CG LYS B 448 -15.241 29.201 -7.792 1.00 0.00 C ATOM 502 CD LYS B 448 -14.118 28.583 -6.950 1.00 0.00 C ATOM 503 CE LYS B 448 -12.761 28.800 -7.620 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.439 30.236 -7.737 1.00 0.00 N ATOM 0 H LYS B 448 -16.265 26.229 -8.474 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.268 27.009 -6.418 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.363 29.562 -7.670 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.570 29.440 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.256 28.740 -8.780 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.048 30.264 -7.939 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.114 29.029 -5.956 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.299 27.516 -6.820 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -11.985 28.298 -7.043 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -12.766 28.345 -8.611 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.425 30.349 -7.937 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -12.993 30.654 -8.511 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.672 30.718 -6.845 1.00 0.00 H new ATOM 518 N ALA B 449 -19.191 26.435 -6.779 1.00 0.00 N ATOM 519 CA ALA B 449 -20.453 26.144 -6.114 1.00 0.00 C ATOM 520 C ALA B 449 -20.176 25.521 -4.744 1.00 0.00 C ATOM 521 O ALA B 449 -19.265 24.705 -4.617 1.00 0.00 O ATOM 522 CB ALA B 449 -21.288 25.207 -6.983 1.00 0.00 C ATOM 0 H ALA B 449 -19.022 25.885 -7.621 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.015 27.066 -5.967 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.232 24.991 -6.482 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.487 25.682 -7.943 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.742 24.277 -7.144 1.00 0.00 H new ATOM 528 N PRO B 450 -20.947 25.891 -3.716 1.00 0.00 N ATOM 529 CA PRO B 450 -20.727 25.429 -2.358 1.00 0.00 C ATOM 530 C PRO B 450 -21.055 23.944 -2.223 1.00 0.00 C ATOM 531 O PRO B 450 -21.929 23.429 -2.917 1.00 0.00 O ATOM 532 CB PRO B 450 -21.649 26.283 -1.487 1.00 0.00 C ATOM 533 CG PRO B 450 -22.772 26.704 -2.439 1.00 0.00 C ATOM 534 CD PRO B 450 -22.082 26.786 -3.799 1.00 0.00 C ATOM 0 HA PRO B 450 -19.684 25.532 -2.059 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.035 25.717 -0.640 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.125 27.148 -1.080 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.585 25.978 -2.445 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.203 27.663 -2.150 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.758 26.488 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.762 27.805 -4.015 1.00 0.00 H new ATOM 542 N LYS B 451 -20.349 23.258 -1.318 1.00 0.00 N ATOM 543 CA LYS B 451 -20.633 21.866 -0.996 1.00 0.00 C ATOM 544 C LYS B 451 -21.992 21.744 -0.292 1.00 0.00 C ATOM 545 O LYS B 451 -22.847 20.993 -0.757 1.00 0.00 O ATOM 546 CB LYS B 451 -19.486 21.293 -0.157 1.00 0.00 C ATOM 547 CG LYS B 451 -19.787 19.873 0.338 1.00 0.00 C ATOM 548 CD LYS B 451 -19.100 19.615 1.681 1.00 0.00 C ATOM 549 CE LYS B 451 -17.624 19.999 1.599 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.918 19.719 2.864 1.00 0.00 N ATOM 0 H LYS B 451 -19.569 23.655 -0.793 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.701 21.280 -1.912 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.572 21.283 -0.751 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.303 21.943 0.698 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.864 19.739 0.442 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.445 19.145 -0.398 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.590 20.191 2.466 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.196 18.563 1.951 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.149 19.448 0.787 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.536 21.059 1.360 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.382 20.561 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.610 19.476 3.601 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.263 18.923 2.727 1.00 0.00 H new ATOM 564 N PRO B 452 -22.218 22.467 0.821 1.00 0.00 N ATOM 565 CA PRO B 452 -23.521 22.546 1.457 1.00 0.00 C ATOM 566 C PRO B 452 -24.512 23.291 0.566 1.00 0.00 C ATOM 567 O PRO B 452 -24.124 23.911 -0.423 1.00 0.00 O ATOM 568 CB PRO B 452 -23.299 23.290 2.775 1.00 0.00 C ATOM 569 CG PRO B 452 -22.043 24.123 2.517 1.00 0.00 C ATOM 570 CD PRO B 452 -21.242 23.254 1.554 1.00 0.00 C ATOM 0 HA PRO B 452 -23.944 21.556 1.629 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.152 23.920 3.027 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.157 22.599 3.606 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.285 25.092 2.080 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.492 24.317 3.437 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.647 23.867 0.877 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.548 22.610 2.094 1.00 0.00 H new