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= 0.373 K(o=0.78,f=-1.8) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.404 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -177:sc= -2.37! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.372 K(o=-0.78,f=-8.9!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.517! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.0628 K(o=-0.78,f=-2.7) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.0392 K(o=-0.78,f=-4.3) USER MOD Set 2.6: B 444 CYS SG : rot 137:sc= 2.34! USER MOD Set 2.7: B 447 CYS SG : rot -36:sc= -0.915! 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= -0.0155 (180deg=-0.488) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0798 K(o=-0.08,f=-2!) USER MOD Single : B 446 GLN : amide:sc= -0.0186 K(o=-0.019,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ -171:sc=-0.00534 (180deg=-0.117) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.146 14.550 -2.627 1.00 0.00 N ATOM 156 CA TRP B 426 -18.455 15.041 -3.027 1.00 0.00 C ATOM 157 C TRP B 426 -18.421 15.612 -4.439 1.00 0.00 C ATOM 158 O TRP B 426 -17.431 16.210 -4.856 1.00 0.00 O ATOM 159 CB TRP B 426 -18.915 16.086 -2.012 1.00 0.00 C ATOM 160 CG TRP B 426 -18.059 17.311 -1.917 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.929 17.428 -1.187 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.214 18.591 -2.607 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.395 18.691 -1.349 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.144 19.450 -2.221 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.173 19.125 -3.485 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.034 20.764 -2.687 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.069 20.442 -3.964 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.007 21.261 -3.561 1.00 0.00 C ATOM 0 HA TRP B 426 -19.166 14.215 -3.041 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.930 16.392 -2.266 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.960 15.618 -1.029 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.506 16.650 -0.569 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.551 19.021 -0.881 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.005 18.512 -3.797 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.208 21.387 -2.376 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.813 20.825 -4.647 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.939 22.276 -3.925 1.00 0.00 H new ATOM 179 N LYS B 427 -19.518 15.430 -5.186 1.00 0.00 N ATOM 180 CA LYS B 427 -19.621 15.917 -6.555 1.00 0.00 C ATOM 181 C LYS B 427 -20.278 17.294 -6.561 1.00 0.00 C ATOM 182 O LYS B 427 -21.109 17.591 -5.702 1.00 0.00 O ATOM 183 CB LYS B 427 -20.435 14.927 -7.385 1.00 0.00 C ATOM 184 CG LYS B 427 -20.172 15.154 -8.876 1.00 0.00 C ATOM 185 CD LYS B 427 -21.226 14.441 -9.728 1.00 0.00 C ATOM 186 CE LYS B 427 -22.576 15.143 -9.577 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.618 14.483 -10.385 1.00 0.00 N ATOM 0 H LYS B 427 -20.351 14.943 -4.855 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.626 16.006 -6.992 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.169 13.906 -7.112 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.497 15.048 -7.172 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.183 16.222 -9.094 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.179 14.787 -9.135 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -20.921 14.440 -10.775 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.311 13.399 -9.420 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.872 15.143 -8.528 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.482 16.185 -9.882 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.522 14.983 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.345 14.505 -11.388 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.723 13.495 -10.076 1.00 0.00 H new ATOM 201 N CYS B 428 -19.910 18.138 -7.529 1.00 0.00 N ATOM 202 CA CYS B 428 -20.460 19.472 -7.655 1.00 0.00 C ATOM 203 C CYS B 428 -21.975 19.398 -7.903 1.00 0.00 C ATOM 204 O CYS B 428 -22.421 18.655 -8.781 1.00 0.00 O ATOM 205 CB CYS B 428 -19.747 20.189 -8.798 1.00 0.00 C ATOM 206 SG CYS B 428 -20.273 21.914 -8.839 1.00 0.00 S ATOM 0 H CYS B 428 -19.220 17.906 -8.244 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.305 20.031 -6.733 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.667 20.129 -8.663 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.977 19.704 -9.747 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.708 22.516 -9.843 1.00 0.00 H new ATOM 211 N PRO B 429 -22.771 20.161 -7.141 1.00 0.00 N ATOM 212 CA PRO B 429 -24.218 20.180 -7.256 1.00 0.00 C ATOM 213 C PRO B 429 -24.675 20.939 -8.504 1.00 0.00 C ATOM 214 O PRO B 429 -25.842 20.848 -8.881 1.00 0.00 O ATOM 215 CB PRO B 429 -24.708 20.880 -5.990 1.00 0.00 C ATOM 216 CG PRO B 429 -23.551 21.806 -5.616 1.00 0.00 C ATOM 217 CD PRO B 429 -22.316 21.050 -6.088 1.00 0.00 C ATOM 0 HA PRO B 429 -24.622 19.172 -7.355 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.626 21.439 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.922 20.166 -5.195 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.639 22.775 -6.107 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.519 21.994 -4.543 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.556 21.737 -6.459 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.866 20.488 -5.270 1.00 0.00 H new ATOM 225 N ASN B 430 -23.769 21.686 -9.143 1.00 0.00 N ATOM 226 CA ASN B 430 -24.100 22.449 -10.336 1.00 0.00 C ATOM 227 C ASN B 430 -24.295 21.470 -11.492 1.00 0.00 C ATOM 228 O ASN B 430 -23.396 20.674 -11.766 1.00 0.00 O ATOM 229 CB ASN B 430 -22.945 23.414 -10.635 1.00 0.00 C ATOM 230 CG ASN B 430 -23.414 24.775 -11.126 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.584 24.969 -11.443 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.488 25.723 -11.189 1.00 0.00 N ATOM 0 H ASN B 430 -22.797 21.774 -8.846 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.015 23.025 -10.195 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.348 23.546 -9.733 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.293 22.969 -11.386 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.737 26.658 -11.511 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.527 25.517 -10.915 1.00 0.00 H new ATOM 239 N PRO B 431 -25.447 21.507 -12.181 1.00 0.00 N ATOM 240 CA PRO B 431 -25.710 20.651 -13.324 1.00 0.00 C ATOM 241 C PRO B 431 -24.812 21.025 -14.502 1.00 0.00 C ATOM 242 O PRO B 431 -24.648 20.237 -15.431 1.00 0.00 O ATOM 243 CB PRO B 431 -27.189 20.864 -13.663 1.00 0.00 C ATOM 244 CG PRO B 431 -27.499 22.252 -13.102 1.00 0.00 C ATOM 245 CD PRO B 431 -26.569 22.378 -11.899 1.00 0.00 C ATOM 0 HA PRO B 431 -25.499 19.605 -13.103 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.363 20.820 -14.738 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.818 20.099 -13.207 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.307 23.032 -13.838 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.545 22.340 -12.809 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.241 23.409 -11.764 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.074 22.081 -10.980 1.00 0.00 H new ATOM 253 N THR B 432 -24.233 22.230 -14.463 1.00 0.00 N ATOM 254 CA THR B 432 -23.294 22.694 -15.476 1.00 0.00 C ATOM 255 C THR B 432 -21.839 22.366 -15.138 1.00 0.00 C ATOM 256 O THR B 432 -20.934 22.706 -15.903 1.00 0.00 O ATOM 257 CB THR B 432 -23.495 24.186 -15.767 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.766 24.951 -14.832 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.973 24.582 -15.689 1.00 0.00 C ATOM 0 H THR B 432 -24.407 22.910 -13.723 1.00 0.00 H new ATOM 0 HA THR B 432 -23.515 22.141 -16.389 1.00 0.00 H new ATOM 0 HB THR B 432 -23.140 24.379 -16.779 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.893 25.904 -15.019 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.076 25.646 -15.901 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.542 24.009 -16.421 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.354 24.373 -14.689 1.00 0.00 H new ATOM 267 N CYS B 433 -21.617 21.708 -13.994 1.00 0.00 N ATOM 268 CA CYS B 433 -20.285 21.400 -13.505 1.00 0.00 C ATOM 269 C CYS B 433 -20.096 19.890 -13.373 1.00 0.00 C ATOM 270 O CYS B 433 -19.326 19.291 -14.124 1.00 0.00 O ATOM 271 CB CYS B 433 -20.085 22.100 -12.162 1.00 0.00 C ATOM 272 SG CYS B 433 -18.396 21.838 -11.590 1.00 0.00 S ATOM 0 H CYS B 433 -22.365 21.377 -13.385 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.538 21.759 -14.213 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.284 23.167 -12.263 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.792 21.712 -11.429 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.009 22.866 -10.895 1.00 0.00 H new ATOM 277 N GLU B 434 -20.809 19.288 -12.415 1.00 0.00 N ATOM 278 CA GLU B 434 -20.733 17.862 -12.115 1.00 0.00 C ATOM 279 C GLU B 434 -19.295 17.380 -11.884 1.00 0.00 C ATOM 280 O GLU B 434 -19.034 16.179 -11.940 1.00 0.00 O ATOM 281 CB GLU B 434 -21.436 17.053 -13.207 1.00 0.00 C ATOM 282 CG GLU B 434 -22.921 17.412 -13.249 1.00 0.00 C ATOM 283 CD GLU B 434 -23.681 16.565 -14.271 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.926 16.680 -14.288 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.016 15.817 -15.024 1.00 0.00 O ATOM 0 H GLU B 434 -21.466 19.791 -11.818 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.255 17.697 -11.172 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.977 17.256 -14.174 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.316 15.987 -13.015 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.358 17.268 -12.261 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.033 18.468 -13.496 1.00 0.00 H new ATOM 292 N ASN B 435 -18.362 18.305 -11.623 1.00 0.00 N ATOM 293 CA ASN B 435 -16.981 17.953 -11.341 1.00 0.00 C ATOM 294 C ASN B 435 -16.893 17.233 -9.998 1.00 0.00 C ATOM 295 O ASN B 435 -17.643 17.552 -9.078 1.00 0.00 O ATOM 296 CB ASN B 435 -16.127 19.221 -11.314 1.00 0.00 C ATOM 297 CG ASN B 435 -14.663 18.894 -11.049 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.028 18.180 -11.822 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.117 19.413 -9.955 1.00 0.00 N ATOM 0 H ASN B 435 -18.549 19.307 -11.603 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.610 17.288 -12.121 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.219 19.745 -12.266 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.497 19.895 -10.542 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.140 19.223 -9.734 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.675 20.001 -9.336 1.00 0.00 H new ATOM 306 N MET B 436 -15.980 16.267 -9.878 1.00 0.00 N ATOM 307 CA MET B 436 -15.778 15.571 -8.619 1.00 0.00 C ATOM 308 C MET B 436 -14.796 16.363 -7.760 1.00 0.00 C ATOM 309 O MET B 436 -13.703 16.693 -8.213 1.00 0.00 O ATOM 310 CB MET B 436 -15.264 14.158 -8.890 1.00 0.00 C ATOM 311 CG MET B 436 -15.483 13.299 -7.648 1.00 0.00 C ATOM 312 SD MET B 436 -17.233 12.944 -7.345 1.00 0.00 S ATOM 313 CE MET B 436 -17.176 12.687 -5.559 1.00 0.00 C ATOM 0 H MET B 436 -15.375 15.955 -10.637 1.00 0.00 H new ATOM 0 HA MET B 436 -16.721 15.489 -8.079 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.786 13.725 -9.743 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.205 14.186 -9.146 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.940 12.361 -7.760 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.064 13.808 -6.780 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.190 12.685 -5.159 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.699 11.731 -5.344 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.604 13.490 -5.094 1.00 0.00 H new ATOM 323 N ASN B 437 -15.181 16.660 -6.515 1.00 0.00 N ATOM 324 CA ASN B 437 -14.374 17.478 -5.621 1.00 0.00 C ATOM 325 C ASN B 437 -13.889 16.659 -4.429 1.00 0.00 C ATOM 326 O ASN B 437 -14.590 15.772 -3.937 1.00 0.00 O ATOM 327 CB ASN B 437 -15.189 18.688 -5.167 1.00 0.00 C ATOM 328 CG ASN B 437 -15.671 19.510 -6.352 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.870 19.995 -7.145 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.985 19.674 -6.478 1.00 0.00 N ATOM 0 H ASN B 437 -16.058 16.339 -6.105 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.491 17.830 -6.154 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.046 18.353 -4.583 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.581 19.313 -4.512 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.359 20.219 -7.255 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.619 19.255 -5.798 1.00 0.00 H new ATOM 337 N PHE B 438 -12.675 16.965 -3.967 1.00 0.00 N ATOM 338 CA PHE B 438 -12.070 16.265 -2.850 1.00 0.00 C ATOM 339 C PHE B 438 -12.733 16.579 -1.511 1.00 0.00 C ATOM 340 O PHE B 438 -13.395 17.605 -1.362 1.00 0.00 O ATOM 341 CB PHE B 438 -10.556 16.497 -2.826 1.00 0.00 C ATOM 342 CG PHE B 438 -9.790 15.840 -3.963 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.201 14.602 -4.486 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.657 16.475 -4.498 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.478 14.002 -5.529 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.925 15.866 -5.525 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.340 14.635 -6.046 1.00 0.00 C ATOM 0 H PHE B 438 -12.092 17.704 -4.360 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.244 15.200 -3.005 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.367 17.570 -2.852 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.161 16.127 -1.880 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.075 14.111 -4.085 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.349 17.437 -4.116 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.799 13.053 -5.933 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -7.040 16.346 -5.915 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.783 14.173 -6.847 1.00 0.00 H new ATOM 357 N SER B 439 -12.553 15.686 -0.529 1.00 0.00 N ATOM 358 CA SER B 439 -13.236 15.767 0.750 1.00 0.00 C ATOM 359 C SER B 439 -12.875 17.040 1.517 1.00 0.00 C ATOM 360 O SER B 439 -13.699 17.556 2.272 1.00 0.00 O ATOM 361 CB SER B 439 -12.863 14.536 1.580 1.00 0.00 C ATOM 362 OG SER B 439 -13.422 14.635 2.870 1.00 0.00 O ATOM 0 H SER B 439 -11.925 14.887 -0.609 1.00 0.00 H new ATOM 0 HA SER B 439 -14.310 15.798 0.566 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.223 13.633 1.087 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.779 14.450 1.651 1.00 0.00 H new ATOM 0 HG SER B 439 -13.180 13.843 3.393 1.00 0.00 H new ATOM 368 N TRP B 440 -11.657 17.551 1.329 1.00 0.00 N ATOM 369 CA TRP B 440 -11.204 18.722 2.061 1.00 0.00 C ATOM 370 C TRP B 440 -11.691 20.032 1.444 1.00 0.00 C ATOM 371 O TRP B 440 -11.536 21.089 2.053 1.00 0.00 O ATOM 372 CB TRP B 440 -9.683 18.697 2.190 1.00 0.00 C ATOM 373 CG TRP B 440 -8.933 18.416 0.928 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.519 17.200 0.510 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.556 19.347 -0.133 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.882 17.315 -0.704 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.869 18.620 -1.149 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.719 20.729 -0.333 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.357 19.240 -2.293 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.213 21.357 -1.483 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.524 20.619 -2.458 1.00 0.00 C ATOM 0 H TRP B 440 -10.972 17.169 0.676 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.646 18.679 3.056 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.353 19.660 2.581 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.411 17.943 2.929 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.666 16.275 1.048 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.470 16.532 -1.212 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.241 21.316 0.408 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.838 18.660 -3.042 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.356 22.419 -1.618 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.125 21.113 -3.331 1.00 0.00 H new ATOM 392 N ARG B 441 -12.280 19.977 0.242 1.00 0.00 N ATOM 393 CA ARG B 441 -12.855 21.161 -0.385 1.00 0.00 C ATOM 394 C ARG B 441 -14.234 21.458 0.195 1.00 0.00 C ATOM 395 O ARG B 441 -14.957 20.541 0.580 1.00 0.00 O ATOM 396 CB ARG B 441 -12.953 20.980 -1.903 1.00 0.00 C ATOM 397 CG ARG B 441 -11.565 20.997 -2.540 1.00 0.00 C ATOM 398 CD ARG B 441 -11.697 21.033 -4.061 1.00 0.00 C ATOM 399 NE ARG B 441 -10.378 21.065 -4.706 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.622 22.158 -4.816 1.00 0.00 C ATOM 401 NH1 ARG B 441 -10.038 23.330 -4.342 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.432 22.077 -5.406 1.00 0.00 N ATOM 0 H ARG B 441 -12.368 19.124 -0.310 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.197 22.005 -0.178 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.451 20.038 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.564 21.775 -2.330 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.006 21.866 -2.193 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.003 20.114 -2.235 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.251 20.158 -4.402 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.272 21.910 -4.358 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.017 20.194 -5.095 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.948 23.402 -3.886 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.447 24.156 -4.434 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.103 21.183 -5.771 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.849 22.909 -5.494 1.00 0.00 H new ATOM 416 N ASN B 442 -14.591 22.744 0.252 1.00 0.00 N ATOM 417 CA ASN B 442 -15.921 23.170 0.662 1.00 0.00 C ATOM 418 C ASN B 442 -16.643 23.866 -0.494 1.00 0.00 C ATOM 419 O ASN B 442 -17.826 24.182 -0.390 1.00 0.00 O ATOM 420 CB ASN B 442 -15.815 24.083 1.885 1.00 0.00 C ATOM 421 CG ASN B 442 -15.276 23.335 3.095 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.526 22.144 3.262 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.535 24.030 3.948 1.00 0.00 N ATOM 0 H ASN B 442 -13.964 23.513 0.015 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.510 22.295 0.936 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.162 24.925 1.656 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.797 24.495 2.119 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.151 23.576 4.777 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.349 25.018 3.775 1.00 0.00 H new ATOM 430 N GLU B 443 -15.922 24.096 -1.597 1.00 0.00 N ATOM 431 CA GLU B 443 -16.467 24.707 -2.799 1.00 0.00 C ATOM 432 C GLU B 443 -15.977 23.944 -4.027 1.00 0.00 C ATOM 433 O GLU B 443 -14.958 23.261 -3.977 1.00 0.00 O ATOM 434 CB GLU B 443 -16.052 26.177 -2.898 1.00 0.00 C ATOM 435 CG GLU B 443 -16.355 26.938 -1.602 1.00 0.00 C ATOM 436 CD GLU B 443 -15.205 26.881 -0.589 1.00 0.00 C ATOM 437 OE1 GLU B 443 -14.170 26.247 -0.896 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.378 27.481 0.495 1.00 0.00 O ATOM 0 H GLU B 443 -14.933 23.858 -1.674 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.555 24.662 -2.751 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -14.986 26.241 -3.117 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.577 26.649 -3.729 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -16.570 27.980 -1.841 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -17.254 26.524 -1.146 1.00 0.00 H new ATOM 445 N CYS B 444 -16.711 24.065 -5.135 1.00 0.00 N ATOM 446 CA CYS B 444 -16.381 23.386 -6.374 1.00 0.00 C ATOM 447 C CYS B 444 -15.034 23.876 -6.895 1.00 0.00 C ATOM 448 O CYS B 444 -14.674 25.037 -6.710 1.00 0.00 O ATOM 449 CB CYS B 444 -17.487 23.636 -7.395 1.00 0.00 C ATOM 450 SG CYS B 444 -17.089 22.749 -8.920 1.00 0.00 S ATOM 0 H CYS B 444 -17.552 24.640 -5.191 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.303 22.313 -6.198 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.446 23.298 -7.002 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.582 24.703 -7.594 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.160 22.174 -9.380 1.00 0.00 H new ATOM 455 N ASN B 445 -14.290 22.984 -7.545 1.00 0.00 N ATOM 456 CA ASN B 445 -12.961 23.295 -8.033 1.00 0.00 C ATOM 457 C ASN B 445 -13.045 23.917 -9.430 1.00 0.00 C ATOM 458 O ASN B 445 -12.016 24.193 -10.043 1.00 0.00 O ATOM 459 CB ASN B 445 -12.154 21.994 -8.067 1.00 0.00 C ATOM 460 CG ASN B 445 -10.658 22.244 -8.006 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.207 23.353 -7.730 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.877 21.201 -8.263 1.00 0.00 N ATOM 0 H ASN B 445 -14.595 22.031 -7.744 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.473 24.017 -7.378 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.450 21.363 -7.228 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.392 21.445 -8.978 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.863 21.304 -8.235 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.292 20.297 -8.488 1.00 0.00 H new ATOM 469 N GLN B 446 -14.264 24.142 -9.933 1.00 0.00 N ATOM 470 CA GLN B 446 -14.460 24.559 -11.311 1.00 0.00 C ATOM 471 C GLN B 446 -15.500 25.671 -11.428 1.00 0.00 C ATOM 472 O GLN B 446 -15.376 26.537 -12.290 1.00 0.00 O ATOM 473 CB GLN B 446 -14.916 23.347 -12.128 1.00 0.00 C ATOM 474 CG GLN B 446 -13.930 22.184 -12.016 1.00 0.00 C ATOM 475 CD GLN B 446 -12.595 22.494 -12.683 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.490 23.417 -13.489 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.562 21.725 -12.353 1.00 0.00 N ATOM 0 H GLN B 446 -15.127 24.040 -9.399 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.516 24.951 -11.689 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.899 23.025 -11.783 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.023 23.633 -13.174 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.763 21.951 -10.964 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.365 21.296 -12.474 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.684 20.968 -11.681 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.647 21.892 -12.772 1.00 0.00 H new ATOM 486 N CYS B 447 -16.520 25.647 -10.565 1.00 0.00 N ATOM 487 CA CYS B 447 -17.586 26.649 -10.600 1.00 0.00 C ATOM 488 C CYS B 447 -17.818 27.292 -9.228 1.00 0.00 C ATOM 489 O CYS B 447 -18.744 28.088 -9.070 1.00 0.00 O ATOM 490 CB CYS B 447 -18.864 26.008 -11.149 1.00 0.00 C ATOM 491 SG CYS B 447 -19.379 24.660 -10.059 1.00 0.00 S ATOM 0 H CYS B 447 -16.629 24.944 -9.834 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.281 27.458 -11.263 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.655 26.754 -11.221 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.690 25.629 -12.156 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.328 24.047 -9.601 1.00 0.00 H new ATOM 496 N LYS B 448 -16.977 26.949 -8.244 1.00 0.00 N ATOM 497 CA LYS B 448 -17.012 27.532 -6.900 1.00 0.00 C ATOM 498 C LYS B 448 -18.360 27.347 -6.201 1.00 0.00 C ATOM 499 O LYS B 448 -18.639 28.030 -5.216 1.00 0.00 O ATOM 500 CB LYS B 448 -16.605 29.013 -6.962 1.00 0.00 C ATOM 501 CG LYS B 448 -15.214 29.209 -7.573 1.00 0.00 C ATOM 502 CD LYS B 448 -14.140 28.568 -6.688 1.00 0.00 C ATOM 503 CE LYS B 448 -12.742 28.922 -7.208 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.522 28.403 -8.574 1.00 0.00 N ATOM 0 H LYS B 448 -16.244 26.249 -8.362 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.290 26.990 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.339 29.565 -7.550 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.620 29.434 -5.957 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.183 28.767 -8.569 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.009 30.273 -7.690 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.252 28.914 -5.660 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.268 27.486 -6.676 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.615 30.005 -7.205 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -11.988 28.511 -6.536 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.523 28.525 -8.835 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -12.767 27.393 -8.605 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -13.121 28.925 -9.244 1.00 0.00 H new ATOM 518 N ALA B 449 -19.201 26.435 -6.694 1.00 0.00 N ATOM 519 CA ALA B 449 -20.470 26.138 -6.046 1.00 0.00 C ATOM 520 C ALA B 449 -20.206 25.506 -4.674 1.00 0.00 C ATOM 521 O ALA B 449 -19.288 24.699 -4.541 1.00 0.00 O ATOM 522 CB ALA B 449 -21.289 25.199 -6.926 1.00 0.00 C ATOM 0 H ALA B 449 -19.022 25.893 -7.539 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.037 27.058 -5.904 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.238 24.979 -6.438 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.478 25.674 -7.889 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.737 24.272 -7.081 1.00 0.00 H new ATOM 528 N PRO B 450 -20.994 25.854 -3.653 1.00 0.00 N ATOM 529 CA PRO B 450 -20.797 25.376 -2.300 1.00 0.00 C ATOM 530 C PRO B 450 -21.133 23.889 -2.195 1.00 0.00 C ATOM 531 O PRO B 450 -22.009 23.394 -2.901 1.00 0.00 O ATOM 532 CB PRO B 450 -21.733 26.213 -1.425 1.00 0.00 C ATOM 533 CG PRO B 450 -22.838 26.647 -2.389 1.00 0.00 C ATOM 534 CD PRO B 450 -22.127 26.752 -3.740 1.00 0.00 C ATOM 0 HA PRO B 450 -19.759 25.479 -1.985 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.132 25.631 -0.594 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.218 27.071 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.650 25.920 -2.420 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.275 27.600 -2.092 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.791 26.467 -4.556 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.803 27.774 -3.934 1.00 0.00 H new ATOM 542 N LYS B 451 -20.429 23.179 -1.304 1.00 0.00 N ATOM 543 CA LYS B 451 -20.712 21.780 -1.019 1.00 0.00 C ATOM 544 C LYS B 451 -22.059 21.641 -0.298 1.00 0.00 C ATOM 545 O LYS B 451 -22.930 20.924 -0.791 1.00 0.00 O ATOM 546 CB LYS B 451 -19.555 21.173 -0.218 1.00 0.00 C ATOM 547 CG LYS B 451 -19.863 19.740 0.238 1.00 0.00 C ATOM 548 CD LYS B 451 -19.183 19.441 1.577 1.00 0.00 C ATOM 549 CE LYS B 451 -17.700 19.803 1.510 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.013 19.497 2.779 1.00 0.00 N ATOM 0 H LYS B 451 -19.652 23.563 -0.766 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.796 21.224 -1.953 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.652 21.173 -0.828 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.351 21.795 0.653 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.941 19.607 0.334 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.520 19.031 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.667 20.007 2.373 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.296 18.385 1.822 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.226 19.254 0.696 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.593 20.864 1.283 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.453 20.321 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.718 19.274 3.510 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.383 18.681 2.645 1.00 0.00 H new ATOM 564 N PRO B 452 -22.258 22.309 0.851 1.00 0.00 N ATOM 565 CA PRO B 452 -23.548 22.362 1.521 1.00 0.00 C ATOM 566 C PRO B 452 -24.544 23.203 0.724 1.00 0.00 C ATOM 567 O PRO B 452 -24.205 23.771 -0.312 1.00 0.00 O ATOM 568 CB PRO B 452 -23.281 23.008 2.878 1.00 0.00 C ATOM 569 CG PRO B 452 -22.040 23.864 2.630 1.00 0.00 C ATOM 570 CD PRO B 452 -21.261 23.056 1.599 1.00 0.00 C ATOM 0 HA PRO B 452 -23.983 21.367 1.620 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.126 23.613 3.207 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.104 22.260 3.651 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.301 24.853 2.253 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.464 24.013 3.544 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.687 23.709 0.942 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.550 22.386 2.082 1.00 0.00 H new