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= 0.0711 K(o=0.14,f=-0.9) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -129:sc= 0.0691 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -177:sc= -2.08! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.488 K(o=-1.5,f=-9.1!) USER MOD Set 2.3: B 433 CYS SG : rot 150:sc= 0.407! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0291 K(o=-1.5,f=-2.9) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.474 K(o=-1.5,f=-4.3) USER MOD Set 2.6: B 444 CYS SG : rot 137:sc= 2.22! USER MOD Set 2.7: B 447 CYS SG : rot -32:sc= -1.09! 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= -0.0258 (180deg=-0.582) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0816 K(o=-0.082,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.0108 K(o=-0.011,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ 139:sc= 1.08 (180deg=0.0727) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.162 14.519 -2.647 1.00 0.00 N ATOM 156 CA TRP B 426 -18.471 15.019 -3.035 1.00 0.00 C ATOM 157 C TRP B 426 -18.440 15.599 -4.446 1.00 0.00 C ATOM 158 O TRP B 426 -17.442 16.182 -4.862 1.00 0.00 O ATOM 159 CB TRP B 426 -18.919 16.059 -2.013 1.00 0.00 C ATOM 160 CG TRP B 426 -18.058 17.286 -1.915 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.915 17.391 -1.202 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.216 18.573 -2.592 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.378 18.649 -1.365 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.137 19.422 -2.218 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.187 19.123 -3.446 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.027 20.738 -2.669 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.081 20.443 -3.915 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.007 21.251 -3.525 1.00 0.00 C ATOM 0 HA TRP B 426 -19.188 14.198 -3.049 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.935 16.369 -2.258 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.958 15.585 -1.032 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.487 16.607 -0.596 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.523 18.970 -0.910 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.031 18.520 -3.747 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.195 21.353 -2.361 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.834 20.837 -4.581 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.935 22.267 -3.884 1.00 0.00 H new ATOM 179 N LYS B 427 -19.544 15.431 -5.183 1.00 0.00 N ATOM 180 CA LYS B 427 -19.649 15.919 -6.551 1.00 0.00 C ATOM 181 C LYS B 427 -20.289 17.302 -6.558 1.00 0.00 C ATOM 182 O LYS B 427 -21.111 17.609 -5.697 1.00 0.00 O ATOM 183 CB LYS B 427 -20.479 14.937 -7.375 1.00 0.00 C ATOM 184 CG LYS B 427 -20.228 15.156 -8.869 1.00 0.00 C ATOM 185 CD LYS B 427 -21.295 14.453 -9.710 1.00 0.00 C ATOM 186 CE LYS B 427 -22.637 15.176 -9.555 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.692 14.511 -10.344 1.00 0.00 N ATOM 0 H LYS B 427 -20.381 14.956 -4.845 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.655 15.998 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.222 13.914 -7.102 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.538 15.069 -7.154 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.230 16.223 -9.090 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.241 14.777 -9.136 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.996 14.442 -10.758 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.393 13.414 -9.396 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.923 15.197 -8.503 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.535 16.212 -9.878 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.590 15.020 -10.221 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.427 14.513 -11.350 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.803 13.530 -10.018 1.00 0.00 H new ATOM 201 N CYS B 428 -19.917 18.134 -7.529 1.00 0.00 N ATOM 202 CA CYS B 428 -20.461 19.474 -7.660 1.00 0.00 C ATOM 203 C CYS B 428 -21.971 19.404 -7.908 1.00 0.00 C ATOM 204 O CYS B 428 -22.419 18.663 -8.785 1.00 0.00 O ATOM 205 CB CYS B 428 -19.747 20.180 -8.812 1.00 0.00 C ATOM 206 SG CYS B 428 -20.267 21.909 -8.866 1.00 0.00 S ATOM 0 H CYS B 428 -19.230 17.894 -8.244 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.301 20.038 -6.741 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.667 20.117 -8.679 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.981 19.688 -9.756 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.703 22.500 -9.877 1.00 0.00 H new ATOM 211 N PRO B 429 -22.765 20.168 -7.141 1.00 0.00 N ATOM 212 CA PRO B 429 -24.212 20.188 -7.251 1.00 0.00 C ATOM 213 C PRO B 429 -24.674 20.937 -8.499 1.00 0.00 C ATOM 214 O PRO B 429 -25.839 20.834 -8.878 1.00 0.00 O ATOM 215 CB PRO B 429 -24.698 20.896 -5.986 1.00 0.00 C ATOM 216 CG PRO B 429 -23.541 21.826 -5.624 1.00 0.00 C ATOM 217 CD PRO B 429 -22.306 21.059 -6.092 1.00 0.00 C ATOM 0 HA PRO B 429 -24.616 19.180 -7.343 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.618 21.453 -6.167 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.907 20.187 -5.185 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.629 22.790 -6.126 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.507 22.026 -4.553 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.541 21.740 -6.465 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.860 20.498 -5.271 1.00 0.00 H new ATOM 225 N ASN B 430 -23.775 21.691 -9.138 1.00 0.00 N ATOM 226 CA ASN B 430 -24.113 22.457 -10.327 1.00 0.00 C ATOM 227 C ASN B 430 -24.324 21.479 -11.489 1.00 0.00 C ATOM 228 O ASN B 430 -23.430 20.682 -11.781 1.00 0.00 O ATOM 229 CB ASN B 430 -22.952 23.409 -10.638 1.00 0.00 C ATOM 230 CG ASN B 430 -23.406 24.745 -11.204 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.576 24.932 -11.536 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.476 25.684 -11.318 1.00 0.00 N ATOM 0 H ASN B 430 -22.803 21.783 -8.844 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.023 23.038 -10.174 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.380 23.584 -9.727 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.279 22.930 -11.350 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.720 26.601 -11.692 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.517 25.489 -11.031 1.00 0.00 H new ATOM 239 N PRO B 431 -25.482 21.521 -12.164 1.00 0.00 N ATOM 240 CA PRO B 431 -25.745 20.682 -13.323 1.00 0.00 C ATOM 241 C PRO B 431 -24.853 21.091 -14.497 1.00 0.00 C ATOM 242 O PRO B 431 -24.690 20.332 -15.447 1.00 0.00 O ATOM 243 CB PRO B 431 -27.225 20.900 -13.647 1.00 0.00 C ATOM 244 CG PRO B 431 -27.538 22.279 -13.065 1.00 0.00 C ATOM 245 CD PRO B 431 -26.612 22.378 -11.860 1.00 0.00 C ATOM 0 HA PRO B 431 -25.529 19.631 -13.129 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.406 20.871 -14.722 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.849 20.127 -13.198 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.343 23.072 -13.787 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.585 22.363 -12.774 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.291 23.407 -11.696 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.117 22.053 -10.950 1.00 0.00 H new ATOM 253 N THR B 432 -24.276 22.296 -14.426 1.00 0.00 N ATOM 254 CA THR B 432 -23.338 22.786 -15.429 1.00 0.00 C ATOM 255 C THR B 432 -21.878 22.489 -15.086 1.00 0.00 C ATOM 256 O THR B 432 -20.974 22.949 -15.780 1.00 0.00 O ATOM 257 CB THR B 432 -23.572 24.277 -15.729 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.846 25.070 -14.815 1.00 0.00 O ATOM 259 CG2 THR B 432 -25.055 24.642 -15.631 1.00 0.00 C ATOM 0 H THR B 432 -24.450 22.956 -13.668 1.00 0.00 H new ATOM 0 HA THR B 432 -23.541 22.227 -16.343 1.00 0.00 H new ATOM 0 HB THR B 432 -23.232 24.466 -16.747 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.998 26.018 -15.012 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.184 25.702 -15.849 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.623 24.052 -16.350 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.416 24.432 -14.624 1.00 0.00 H new ATOM 267 N CYS B 433 -21.652 21.723 -14.014 1.00 0.00 N ATOM 268 CA CYS B 433 -20.314 21.410 -13.534 1.00 0.00 C ATOM 269 C CYS B 433 -20.131 19.900 -13.409 1.00 0.00 C ATOM 270 O CYS B 433 -19.369 19.301 -14.168 1.00 0.00 O ATOM 271 CB CYS B 433 -20.108 22.100 -12.182 1.00 0.00 C ATOM 272 SG CYS B 433 -18.412 21.853 -11.630 1.00 0.00 S ATOM 0 H CYS B 433 -22.397 21.305 -13.458 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.570 21.772 -14.244 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.321 23.165 -12.270 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.803 21.696 -11.446 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.040 22.865 -10.903 1.00 0.00 H new ATOM 277 N GLU B 434 -20.833 19.298 -12.445 1.00 0.00 N ATOM 278 CA GLU B 434 -20.759 17.870 -12.151 1.00 0.00 C ATOM 279 C GLU B 434 -19.324 17.390 -11.911 1.00 0.00 C ATOM 280 O GLU B 434 -19.064 16.186 -11.942 1.00 0.00 O ATOM 281 CB GLU B 434 -21.456 17.060 -13.250 1.00 0.00 C ATOM 282 CG GLU B 434 -22.944 17.416 -13.296 1.00 0.00 C ATOM 283 CD GLU B 434 -23.702 16.565 -14.315 1.00 0.00 C ATOM 284 OE1 GLU B 434 -23.036 15.818 -15.066 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.950 16.671 -14.326 1.00 0.00 O ATOM 0 H GLU B 434 -21.480 19.801 -11.838 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.290 17.702 -11.214 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.994 17.267 -14.215 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.334 15.994 -13.061 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.382 17.275 -12.308 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.057 18.471 -13.547 1.00 0.00 H new ATOM 292 N ASN B 435 -18.385 18.312 -11.673 1.00 0.00 N ATOM 293 CA ASN B 435 -17.004 17.953 -11.378 1.00 0.00 C ATOM 294 C ASN B 435 -16.930 17.252 -10.026 1.00 0.00 C ATOM 295 O ASN B 435 -17.685 17.583 -9.113 1.00 0.00 O ATOM 296 CB ASN B 435 -16.141 19.215 -11.370 1.00 0.00 C ATOM 297 CG ASN B 435 -14.680 18.883 -11.109 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.078 18.087 -11.824 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.100 19.492 -10.082 1.00 0.00 N ATOM 0 H ASN B 435 -18.563 19.316 -11.680 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.632 17.273 -12.144 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.234 19.728 -12.327 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.503 19.901 -10.604 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.121 19.305 -9.864 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.633 20.147 -9.510 1.00 0.00 H new ATOM 306 N MET B 436 -16.018 16.285 -9.887 1.00 0.00 N ATOM 307 CA MET B 436 -15.827 15.609 -8.618 1.00 0.00 C ATOM 308 C MET B 436 -14.863 16.425 -7.758 1.00 0.00 C ATOM 309 O MET B 436 -13.807 16.841 -8.240 1.00 0.00 O ATOM 310 CB MET B 436 -15.291 14.195 -8.863 1.00 0.00 C ATOM 311 CG MET B 436 -15.532 13.350 -7.614 1.00 0.00 C ATOM 312 SD MET B 436 -17.281 12.989 -7.339 1.00 0.00 S ATOM 313 CE MET B 436 -17.232 12.660 -5.567 1.00 0.00 C ATOM 0 H MET B 436 -15.408 15.960 -10.637 1.00 0.00 H new ATOM 0 HA MET B 436 -16.777 15.523 -8.090 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.789 13.747 -9.723 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.226 14.230 -9.094 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.982 12.413 -7.703 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.133 13.873 -6.745 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.248 12.644 -5.172 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.758 11.695 -5.389 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.660 13.442 -5.067 1.00 0.00 H new ATOM 323 N ASN B 437 -15.213 16.653 -6.493 1.00 0.00 N ATOM 324 CA ASN B 437 -14.417 17.483 -5.601 1.00 0.00 C ATOM 325 C ASN B 437 -13.926 16.678 -4.398 1.00 0.00 C ATOM 326 O ASN B 437 -14.623 15.785 -3.905 1.00 0.00 O ATOM 327 CB ASN B 437 -15.234 18.701 -5.162 1.00 0.00 C ATOM 328 CG ASN B 437 -15.703 19.514 -6.359 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.892 20.035 -7.121 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.018 19.628 -6.533 1.00 0.00 N ATOM 0 H ASN B 437 -16.054 16.268 -6.062 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.535 17.833 -6.137 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.097 18.373 -4.582 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.630 19.329 -4.507 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.384 20.163 -7.321 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.660 19.181 -5.878 1.00 0.00 H new ATOM 337 N PHE B 438 -12.720 17.003 -3.926 1.00 0.00 N ATOM 338 CA PHE B 438 -12.101 16.307 -2.812 1.00 0.00 C ATOM 339 C PHE B 438 -12.758 16.614 -1.468 1.00 0.00 C ATOM 340 O PHE B 438 -13.431 17.630 -1.317 1.00 0.00 O ATOM 341 CB PHE B 438 -10.589 16.554 -2.794 1.00 0.00 C ATOM 342 CG PHE B 438 -9.818 15.899 -3.931 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.234 14.671 -4.473 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.673 16.527 -4.447 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.507 14.075 -5.510 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.938 15.922 -5.476 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.359 14.700 -6.013 1.00 0.00 C ATOM 0 H PHE B 438 -12.151 17.757 -4.310 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.266 15.241 -2.970 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.411 17.629 -2.826 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.188 16.192 -1.847 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.118 14.185 -4.088 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.357 17.480 -4.049 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.832 13.131 -5.923 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -7.046 16.399 -5.855 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.800 14.240 -6.814 1.00 0.00 H new ATOM 357 N SER B 439 -12.557 15.723 -0.492 1.00 0.00 N ATOM 358 CA SER B 439 -13.227 15.797 0.799 1.00 0.00 C ATOM 359 C SER B 439 -12.866 17.073 1.563 1.00 0.00 C ATOM 360 O SER B 439 -13.685 17.591 2.324 1.00 0.00 O ATOM 361 CB SER B 439 -12.844 14.566 1.621 1.00 0.00 C ATOM 362 OG SER B 439 -13.406 14.644 2.912 1.00 0.00 O ATOM 0 H SER B 439 -11.922 14.930 -0.581 1.00 0.00 H new ATOM 0 HA SER B 439 -14.303 15.822 0.628 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.192 13.663 1.120 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.759 14.492 1.693 1.00 0.00 H new ATOM 0 HG SER B 439 -13.154 13.849 3.427 1.00 0.00 H new ATOM 368 N TRP B 440 -11.649 17.583 1.370 1.00 0.00 N ATOM 369 CA TRP B 440 -11.188 18.758 2.094 1.00 0.00 C ATOM 370 C TRP B 440 -11.673 20.069 1.472 1.00 0.00 C ATOM 371 O TRP B 440 -11.516 21.125 2.078 1.00 0.00 O ATOM 372 CB TRP B 440 -9.665 18.727 2.221 1.00 0.00 C ATOM 373 CG TRP B 440 -8.915 18.454 0.956 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.493 17.243 0.533 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.541 19.388 -0.104 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.846 17.368 -0.676 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.844 18.674 -1.116 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.702 20.773 -0.292 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.318 19.301 -2.249 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.188 21.410 -1.431 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.492 20.682 -2.405 1.00 0.00 C ATOM 0 H TRP B 440 -10.967 17.197 0.717 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.628 18.723 3.091 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.332 19.685 2.620 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.395 17.966 2.953 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.641 16.314 1.064 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.421 16.591 -1.183 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.229 21.354 0.451 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.785 18.729 -2.994 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.330 22.473 -1.559 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.091 21.184 -3.273 1.00 0.00 H new ATOM 392 N ARG B 441 -12.260 20.011 0.269 1.00 0.00 N ATOM 393 CA ARG B 441 -12.824 21.201 -0.363 1.00 0.00 C ATOM 394 C ARG B 441 -14.193 21.519 0.227 1.00 0.00 C ATOM 395 O ARG B 441 -14.924 20.615 0.632 1.00 0.00 O ATOM 396 CB ARG B 441 -12.931 21.013 -1.878 1.00 0.00 C ATOM 397 CG ARG B 441 -11.550 21.002 -2.525 1.00 0.00 C ATOM 398 CD ARG B 441 -11.702 21.044 -4.045 1.00 0.00 C ATOM 399 NE ARG B 441 -10.396 21.066 -4.710 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.627 22.154 -4.825 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.041 23.328 -4.353 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.442 22.064 -5.414 1.00 0.00 N ATOM 0 H ARG B 441 -12.354 19.156 -0.280 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.155 22.039 -0.167 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.447 20.078 -2.097 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.531 21.816 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.969 21.858 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.004 20.107 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.269 20.175 -4.380 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.273 21.927 -4.331 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.051 20.194 -5.111 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.951 23.403 -3.899 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.448 24.153 -4.445 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.120 21.167 -5.777 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.853 22.892 -5.504 1.00 0.00 H new ATOM 416 N ASN B 442 -14.536 22.807 0.270 1.00 0.00 N ATOM 417 CA ASN B 442 -15.855 23.263 0.685 1.00 0.00 C ATOM 418 C ASN B 442 -16.583 23.919 -0.489 1.00 0.00 C ATOM 419 O ASN B 442 -17.752 24.286 -0.368 1.00 0.00 O ATOM 420 CB ASN B 442 -15.719 24.236 1.859 1.00 0.00 C ATOM 421 CG ASN B 442 -15.167 23.543 3.096 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.369 22.347 3.298 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.460 24.292 3.936 1.00 0.00 N ATOM 0 H ASN B 442 -13.901 23.564 0.016 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.446 22.407 1.011 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.061 25.058 1.577 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.692 24.670 2.088 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.065 23.877 4.780 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.312 25.281 3.736 1.00 0.00 H new ATOM 430 N GLU B 443 -15.891 24.064 -1.620 1.00 0.00 N ATOM 431 CA GLU B 443 -16.453 24.644 -2.831 1.00 0.00 C ATOM 432 C GLU B 443 -15.960 23.882 -4.054 1.00 0.00 C ATOM 433 O GLU B 443 -14.948 23.185 -3.999 1.00 0.00 O ATOM 434 CB GLU B 443 -16.062 26.120 -2.957 1.00 0.00 C ATOM 435 CG GLU B 443 -16.573 26.942 -1.768 1.00 0.00 C ATOM 436 CD GLU B 443 -16.269 28.428 -1.948 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.574 28.767 -2.935 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.735 29.213 -1.091 1.00 0.00 O ATOM 0 H GLU B 443 -14.917 23.778 -1.718 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.539 24.571 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.977 26.206 -3.020 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.468 26.527 -3.883 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.648 26.799 -1.660 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.110 26.583 -0.849 1.00 0.00 H new ATOM 445 N CYS B 444 -16.684 24.019 -5.165 1.00 0.00 N ATOM 446 CA CYS B 444 -16.344 23.347 -6.404 1.00 0.00 C ATOM 447 C CYS B 444 -15.006 23.853 -6.929 1.00 0.00 C ATOM 448 O CYS B 444 -14.649 25.016 -6.726 1.00 0.00 O ATOM 449 CB CYS B 444 -17.462 23.573 -7.420 1.00 0.00 C ATOM 450 SG CYS B 444 -17.065 22.688 -8.947 1.00 0.00 S ATOM 0 H CYS B 444 -17.520 24.600 -5.224 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.244 22.276 -6.228 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.412 23.221 -7.018 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.577 24.638 -7.622 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.129 22.087 -9.390 1.00 0.00 H new ATOM 455 N ASN B 445 -14.268 22.977 -7.604 1.00 0.00 N ATOM 456 CA ASN B 445 -12.941 23.289 -8.105 1.00 0.00 C ATOM 457 C ASN B 445 -13.042 23.912 -9.498 1.00 0.00 C ATOM 458 O ASN B 445 -12.017 24.170 -10.128 1.00 0.00 O ATOM 459 CB ASN B 445 -12.136 21.991 -8.150 1.00 0.00 C ATOM 460 CG ASN B 445 -10.639 22.236 -8.049 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.191 23.342 -7.751 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.855 21.193 -8.294 1.00 0.00 N ATOM 0 H ASN B 445 -14.578 22.029 -7.818 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.445 24.008 -7.453 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.452 21.342 -7.333 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.354 21.463 -9.079 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.841 21.293 -8.238 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.266 20.292 -8.538 1.00 0.00 H new ATOM 469 N GLN B 446 -14.267 24.149 -9.982 1.00 0.00 N ATOM 470 CA GLN B 446 -14.480 24.585 -11.355 1.00 0.00 C ATOM 471 C GLN B 446 -15.516 25.703 -11.446 1.00 0.00 C ATOM 472 O GLN B 446 -15.414 26.566 -12.316 1.00 0.00 O ATOM 473 CB GLN B 446 -14.955 23.381 -12.175 1.00 0.00 C ATOM 474 CG GLN B 446 -13.954 22.226 -12.123 1.00 0.00 C ATOM 475 CD GLN B 446 -12.664 22.552 -12.865 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.611 23.486 -13.663 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.612 21.783 -12.603 1.00 0.00 N ATOM 0 H GLN B 446 -15.123 24.044 -9.437 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.541 24.979 -11.743 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.920 23.043 -11.798 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.106 23.684 -13.211 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.725 21.992 -11.083 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.407 21.335 -12.558 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.694 21.017 -11.935 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.723 21.959 -13.070 1.00 0.00 H new ATOM 486 N CYS B 447 -16.509 25.692 -10.555 1.00 0.00 N ATOM 487 CA CYS B 447 -17.571 26.690 -10.550 1.00 0.00 C ATOM 488 C CYS B 447 -17.778 27.292 -9.155 1.00 0.00 C ATOM 489 O CYS B 447 -18.673 28.117 -8.969 1.00 0.00 O ATOM 490 CB CYS B 447 -18.857 26.063 -11.096 1.00 0.00 C ATOM 491 SG CYS B 447 -19.330 24.657 -10.060 1.00 0.00 S ATOM 0 H CYS B 447 -16.596 24.991 -9.819 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.281 27.517 -11.198 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.657 26.803 -11.111 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.706 25.736 -12.125 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.262 24.092 -9.581 1.00 0.00 H new ATOM 496 N LYS B 448 -16.953 26.881 -8.182 1.00 0.00 N ATOM 497 CA LYS B 448 -16.986 27.408 -6.818 1.00 0.00 C ATOM 498 C LYS B 448 -18.350 27.253 -6.148 1.00 0.00 C ATOM 499 O LYS B 448 -18.628 27.936 -5.161 1.00 0.00 O ATOM 500 CB LYS B 448 -16.488 28.857 -6.794 1.00 0.00 C ATOM 501 CG LYS B 448 -14.997 28.910 -7.131 1.00 0.00 C ATOM 502 CD LYS B 448 -14.497 30.358 -7.173 1.00 0.00 C ATOM 503 CE LYS B 448 -14.763 31.094 -5.856 1.00 0.00 C ATOM 504 NZ LYS B 448 -14.132 30.412 -4.710 1.00 0.00 N ATOM 0 H LYS B 448 -16.239 26.167 -8.325 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.304 26.803 -6.220 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.051 29.455 -7.511 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.661 29.292 -5.810 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.432 28.347 -6.388 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.821 28.432 -8.095 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -13.428 30.367 -7.384 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.987 30.888 -7.990 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -14.383 32.113 -5.926 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -15.838 31.165 -5.690 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -13.715 31.119 -4.072 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.849 29.862 -4.196 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.387 29.773 -5.054 1.00 0.00 H new ATOM 518 N ALA B 449 -19.204 26.364 -6.664 1.00 0.00 N ATOM 519 CA ALA B 449 -20.475 26.072 -6.020 1.00 0.00 C ATOM 520 C ALA B 449 -20.202 25.429 -4.660 1.00 0.00 C ATOM 521 O ALA B 449 -19.297 24.604 -4.548 1.00 0.00 O ATOM 522 CB ALA B 449 -21.298 25.143 -6.912 1.00 0.00 C ATOM 0 H ALA B 449 -19.034 25.839 -7.522 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.044 26.989 -5.868 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.250 24.924 -6.429 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.480 25.627 -7.871 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.751 24.214 -7.073 1.00 0.00 H new ATOM 528 N PRO B 450 -20.964 25.793 -3.621 1.00 0.00 N ATOM 529 CA PRO B 450 -20.742 25.313 -2.272 1.00 0.00 C ATOM 530 C PRO B 450 -21.078 23.829 -2.156 1.00 0.00 C ATOM 531 O PRO B 450 -21.972 23.333 -2.841 1.00 0.00 O ATOM 532 CB PRO B 450 -21.652 26.156 -1.380 1.00 0.00 C ATOM 533 CG PRO B 450 -22.777 26.602 -2.316 1.00 0.00 C ATOM 534 CD PRO B 450 -22.091 26.705 -3.679 1.00 0.00 C ATOM 0 HA PRO B 450 -19.696 25.410 -1.979 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.037 25.576 -0.541 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.120 27.010 -0.960 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.595 25.881 -2.332 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.200 27.558 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.775 26.432 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.760 27.725 -3.875 1.00 0.00 H new ATOM 542 N LYS B 451 -20.358 23.124 -1.274 1.00 0.00 N ATOM 543 CA LYS B 451 -20.647 21.730 -0.973 1.00 0.00 C ATOM 544 C LYS B 451 -21.996 21.603 -0.255 1.00 0.00 C ATOM 545 O LYS B 451 -22.861 20.866 -0.729 1.00 0.00 O ATOM 546 CB LYS B 451 -19.489 21.134 -0.158 1.00 0.00 C ATOM 547 CG LYS B 451 -19.789 19.704 0.312 1.00 0.00 C ATOM 548 CD LYS B 451 -19.082 19.413 1.639 1.00 0.00 C ATOM 549 CE LYS B 451 -17.602 19.774 1.535 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.887 19.484 2.789 1.00 0.00 N ATOM 0 H LYS B 451 -19.567 23.507 -0.757 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.732 21.161 -1.899 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.583 21.133 -0.764 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.293 21.766 0.708 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.865 19.572 0.430 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.462 18.991 -0.445 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.548 19.985 2.441 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.190 18.359 1.894 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.147 19.215 0.718 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.500 20.832 1.293 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.348 20.323 3.083 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.573 19.236 3.530 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.235 18.688 2.641 1.00 0.00 H new ATOM 564 N PRO B 452 -22.197 22.304 0.877 1.00 0.00 N ATOM 565 CA PRO B 452 -23.493 22.395 1.531 1.00 0.00 C ATOM 566 C PRO B 452 -24.481 23.183 0.671 1.00 0.00 C ATOM 567 O PRO B 452 -24.102 23.786 -0.331 1.00 0.00 O ATOM 568 CB PRO B 452 -23.237 23.108 2.864 1.00 0.00 C ATOM 569 CG PRO B 452 -21.974 23.922 2.603 1.00 0.00 C ATOM 570 CD PRO B 452 -21.198 23.058 1.612 1.00 0.00 C ATOM 0 HA PRO B 452 -23.935 21.410 1.684 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.075 23.747 3.143 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.094 22.397 3.677 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.206 24.902 2.186 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.408 24.091 3.519 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.601 23.674 0.940 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.509 22.392 2.131 1.00 0.00 H new