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= 0.25 K(o=0.51,f=-1.5) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.26 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -177:sc= -1.93! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.366 K(o=-1.3,f=-9.2!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.643! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.105 K(o=-1.3,f=-3.1) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.415 K(o=-1.3,f=-4.7!) USER MOD Set 2.6: B 444 CYS SG : rot 137:sc= 2.21! USER MOD Set 2.7: B 447 CYS SG : rot -32:sc= -1.29! 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 161:sc= -0.0171 (180deg=-0.698) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.0753 K(o=-0.075,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.0208 K(o=-0.021,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.160 14.673 -2.484 1.00 0.00 N ATOM 156 CA TRP B 426 -18.488 15.130 -2.859 1.00 0.00 C ATOM 157 C TRP B 426 -18.493 15.691 -4.277 1.00 0.00 C ATOM 158 O TRP B 426 -17.525 16.317 -4.705 1.00 0.00 O ATOM 159 CB TRP B 426 -18.950 16.172 -1.841 1.00 0.00 C ATOM 160 CG TRP B 426 -18.094 17.399 -1.746 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.974 17.527 -1.003 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.235 18.669 -2.455 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.429 18.778 -1.182 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.162 19.527 -2.076 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.182 19.196 -3.353 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.037 20.829 -2.566 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.060 20.503 -3.858 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.997 21.319 -3.461 1.00 0.00 C ATOM 0 HA TRP B 426 -19.183 14.290 -2.852 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.966 16.476 -2.093 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.993 15.702 -0.859 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.565 16.760 -0.362 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.587 19.109 -0.711 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.018 18.585 -3.660 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.209 21.451 -2.258 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.793 20.879 -4.557 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.916 22.326 -3.844 1.00 0.00 H new ATOM 179 N LYS B 427 -19.588 15.461 -5.011 1.00 0.00 N ATOM 180 CA LYS B 427 -19.709 15.921 -6.384 1.00 0.00 C ATOM 181 C LYS B 427 -20.334 17.314 -6.417 1.00 0.00 C ATOM 182 O LYS B 427 -21.151 17.646 -5.561 1.00 0.00 O ATOM 183 CB LYS B 427 -20.560 14.933 -7.185 1.00 0.00 C ATOM 184 CG LYS B 427 -20.300 15.112 -8.681 1.00 0.00 C ATOM 185 CD LYS B 427 -21.375 14.407 -9.507 1.00 0.00 C ATOM 186 CE LYS B 427 -22.705 15.153 -9.385 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.755 14.496 -10.189 1.00 0.00 N ATOM 0 H LYS B 427 -20.404 14.955 -4.667 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.718 15.977 -6.833 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.324 13.912 -6.886 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.617 15.092 -6.969 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.284 16.174 -8.927 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.319 14.711 -8.935 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.070 14.361 -10.552 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.493 13.379 -9.164 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.011 15.189 -8.340 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.580 16.184 -9.716 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.647 15.021 -10.090 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.470 14.484 -11.189 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.888 13.520 -9.855 1.00 0.00 H new ATOM 201 N CYS B 428 -19.952 18.124 -7.407 1.00 0.00 N ATOM 202 CA CYS B 428 -20.480 19.468 -7.563 1.00 0.00 C ATOM 203 C CYS B 428 -21.988 19.408 -7.832 1.00 0.00 C ATOM 204 O CYS B 428 -22.426 18.663 -8.712 1.00 0.00 O ATOM 205 CB CYS B 428 -19.739 20.153 -8.714 1.00 0.00 C ATOM 206 SG CYS B 428 -20.254 21.879 -8.796 1.00 0.00 S ATOM 0 H CYS B 428 -19.269 17.861 -8.118 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.328 20.044 -6.650 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.662 20.088 -8.560 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.958 19.649 -9.656 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.684 22.454 -9.813 1.00 0.00 H new ATOM 211 N PRO B 429 -22.787 20.184 -7.082 1.00 0.00 N ATOM 212 CA PRO B 429 -24.236 20.206 -7.213 1.00 0.00 C ATOM 213 C PRO B 429 -24.670 20.934 -8.486 1.00 0.00 C ATOM 214 O PRO B 429 -25.827 20.821 -8.890 1.00 0.00 O ATOM 215 CB PRO B 429 -24.736 20.945 -5.971 1.00 0.00 C ATOM 216 CG PRO B 429 -23.577 21.872 -5.608 1.00 0.00 C ATOM 217 CD PRO B 429 -22.338 21.087 -6.041 1.00 0.00 C ATOM 0 HA PRO B 429 -24.647 19.199 -7.287 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.647 21.506 -6.179 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.965 20.254 -5.160 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.649 22.827 -6.129 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.559 22.092 -4.541 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.561 21.756 -6.412 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.911 20.536 -5.203 1.00 0.00 H new ATOM 225 N ASN B 430 -23.759 21.680 -9.121 1.00 0.00 N ATOM 226 CA ASN B 430 -24.078 22.419 -10.332 1.00 0.00 C ATOM 227 C ASN B 430 -24.266 21.419 -11.477 1.00 0.00 C ATOM 228 O ASN B 430 -23.366 20.618 -11.739 1.00 0.00 O ATOM 229 CB ASN B 430 -22.918 23.372 -10.640 1.00 0.00 C ATOM 230 CG ASN B 430 -23.373 24.728 -11.159 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.545 24.934 -11.461 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.435 25.664 -11.266 1.00 0.00 N ATOM 0 H ASN B 430 -22.793 21.783 -8.809 1.00 0.00 H new ATOM 0 HA ASN B 430 -24.994 22.997 -10.208 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.326 23.517 -9.736 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.263 22.909 -11.379 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.678 26.593 -11.609 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.472 25.453 -11.005 1.00 0.00 H new ATOM 239 N PRO B 431 -25.416 21.445 -12.171 1.00 0.00 N ATOM 240 CA PRO B 431 -25.673 20.564 -13.298 1.00 0.00 C ATOM 241 C PRO B 431 -24.766 20.916 -14.478 1.00 0.00 C ATOM 242 O PRO B 431 -24.589 20.102 -15.383 1.00 0.00 O ATOM 243 CB PRO B 431 -27.146 20.772 -13.654 1.00 0.00 C ATOM 244 CG PRO B 431 -27.463 22.169 -13.124 1.00 0.00 C ATOM 245 CD PRO B 431 -26.541 22.320 -11.916 1.00 0.00 C ATOM 0 HA PRO B 431 -25.466 19.522 -13.053 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.309 20.707 -14.730 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.779 20.016 -13.189 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.267 22.935 -13.874 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.512 22.261 -12.841 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.215 23.353 -11.799 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.053 22.041 -10.995 1.00 0.00 H new ATOM 253 N THR B 432 -24.193 22.122 -14.467 1.00 0.00 N ATOM 254 CA THR B 432 -23.244 22.564 -15.481 1.00 0.00 C ATOM 255 C THR B 432 -21.793 22.241 -15.125 1.00 0.00 C ATOM 256 O THR B 432 -20.883 22.559 -15.892 1.00 0.00 O ATOM 257 CB THR B 432 -23.436 24.051 -15.807 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.719 24.834 -14.878 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.914 24.450 -15.755 1.00 0.00 C ATOM 0 H THR B 432 -24.379 22.821 -13.748 1.00 0.00 H new ATOM 0 HA THR B 432 -23.462 21.992 -16.383 1.00 0.00 H new ATOM 0 HB THR B 432 -23.066 24.223 -16.818 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.841 25.784 -15.088 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.013 25.510 -15.991 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.475 23.862 -16.481 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.307 24.262 -14.756 1.00 0.00 H new ATOM 267 N CYS B 433 -21.582 21.609 -13.965 1.00 0.00 N ATOM 268 CA CYS B 433 -20.253 21.294 -13.464 1.00 0.00 C ATOM 269 C CYS B 433 -20.085 19.781 -13.321 1.00 0.00 C ATOM 270 O CYS B 433 -19.330 19.163 -14.070 1.00 0.00 O ATOM 271 CB CYS B 433 -20.059 21.994 -12.123 1.00 0.00 C ATOM 272 SG CYS B 433 -18.374 21.718 -11.537 1.00 0.00 S ATOM 0 H CYS B 433 -22.336 21.303 -13.350 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.497 21.645 -14.166 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.248 23.062 -12.228 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.775 21.613 -11.395 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.981 22.746 -10.846 1.00 0.00 H new ATOM 277 N GLU B 434 -20.798 19.197 -12.353 1.00 0.00 N ATOM 278 CA GLU B 434 -20.743 17.772 -12.045 1.00 0.00 C ATOM 279 C GLU B 434 -19.309 17.281 -11.787 1.00 0.00 C ATOM 280 O GLU B 434 -19.056 16.076 -11.804 1.00 0.00 O ATOM 281 CB GLU B 434 -21.437 16.956 -13.142 1.00 0.00 C ATOM 282 CG GLU B 434 -22.923 17.319 -13.198 1.00 0.00 C ATOM 283 CD GLU B 434 -23.678 16.471 -14.222 1.00 0.00 C ATOM 284 OE1 GLU B 434 -24.926 16.560 -14.228 1.00 0.00 O ATOM 285 OE2 GLU B 434 -23.005 15.742 -14.988 1.00 0.00 O ATOM 0 H GLU B 434 -21.440 19.714 -11.753 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.286 17.618 -11.113 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.969 17.154 -14.106 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.321 15.890 -12.944 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.368 17.180 -12.213 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.030 18.374 -13.450 1.00 0.00 H new ATOM 292 N ASN B 435 -18.370 18.203 -11.545 1.00 0.00 N ATOM 293 CA ASN B 435 -17.001 17.837 -11.233 1.00 0.00 C ATOM 294 C ASN B 435 -16.939 17.180 -9.855 1.00 0.00 C ATOM 295 O ASN B 435 -17.694 17.546 -8.957 1.00 0.00 O ATOM 296 CB ASN B 435 -16.127 19.093 -11.256 1.00 0.00 C ATOM 297 CG ASN B 435 -14.662 18.759 -11.036 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.076 17.986 -11.795 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.058 19.337 -10.004 1.00 0.00 N ATOM 0 H ASN B 435 -18.543 19.208 -11.562 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.635 17.127 -11.975 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.245 19.602 -12.213 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.463 19.785 -10.484 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.074 19.146 -9.817 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.579 19.972 -9.398 1.00 0.00 H new ATOM 306 N MET B 436 -16.042 16.210 -9.679 1.00 0.00 N ATOM 307 CA MET B 436 -15.860 15.581 -8.384 1.00 0.00 C ATOM 308 C MET B 436 -14.887 16.419 -7.560 1.00 0.00 C ATOM 309 O MET B 436 -13.831 16.810 -8.062 1.00 0.00 O ATOM 310 CB MET B 436 -15.341 14.155 -8.566 1.00 0.00 C ATOM 311 CG MET B 436 -15.622 13.350 -7.303 1.00 0.00 C ATOM 312 SD MET B 436 -17.381 12.983 -7.087 1.00 0.00 S ATOM 313 CE MET B 436 -17.384 12.643 -5.312 1.00 0.00 C ATOM 0 H MET B 436 -15.436 15.849 -10.416 1.00 0.00 H new ATOM 0 HA MET B 436 -16.812 15.525 -7.857 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.824 13.687 -9.424 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.271 14.169 -8.771 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.062 12.416 -7.340 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.261 13.904 -6.436 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.400 12.727 -4.927 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.011 11.634 -5.134 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.742 13.362 -4.803 1.00 0.00 H new ATOM 323 N ASN B 437 -15.229 16.697 -6.302 1.00 0.00 N ATOM 324 CA ASN B 437 -14.412 17.538 -5.445 1.00 0.00 C ATOM 325 C ASN B 437 -13.906 16.749 -4.242 1.00 0.00 C ATOM 326 O ASN B 437 -14.598 15.873 -3.719 1.00 0.00 O ATOM 327 CB ASN B 437 -15.217 18.767 -5.020 1.00 0.00 C ATOM 328 CG ASN B 437 -15.700 19.549 -6.228 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.897 20.059 -7.006 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.013 19.649 -6.394 1.00 0.00 N ATOM 0 H ASN B 437 -16.076 16.345 -5.856 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.535 17.877 -5.997 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.071 18.456 -4.419 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.601 19.409 -4.390 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.389 20.164 -7.190 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.646 19.211 -5.725 1.00 0.00 H new ATOM 337 N PHE B 438 -12.686 17.073 -3.810 1.00 0.00 N ATOM 338 CA PHE B 438 -12.040 16.410 -2.693 1.00 0.00 C ATOM 339 C PHE B 438 -12.714 16.702 -1.355 1.00 0.00 C ATOM 340 O PHE B 438 -13.381 17.725 -1.198 1.00 0.00 O ATOM 341 CB PHE B 438 -10.543 16.741 -2.679 1.00 0.00 C ATOM 342 CG PHE B 438 -9.728 16.142 -3.815 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.223 15.077 -4.589 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.458 16.665 -4.098 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.441 14.531 -5.618 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.672 16.114 -5.119 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.162 15.045 -5.879 1.00 0.00 C ATOM 0 H PHE B 438 -12.121 17.809 -4.233 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.151 15.335 -2.837 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.428 17.825 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.122 16.399 -1.734 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.207 14.679 -4.391 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.083 17.499 -3.524 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.824 13.713 -6.210 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.689 16.514 -5.320 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.557 14.617 -6.664 1.00 0.00 H new ATOM 357 N SER B 439 -12.540 15.800 -0.387 1.00 0.00 N ATOM 358 CA SER B 439 -13.228 15.866 0.894 1.00 0.00 C ATOM 359 C SER B 439 -12.876 17.129 1.681 1.00 0.00 C ATOM 360 O SER B 439 -13.677 17.585 2.495 1.00 0.00 O ATOM 361 CB SER B 439 -12.862 14.634 1.725 1.00 0.00 C ATOM 362 OG SER B 439 -11.478 14.619 1.988 1.00 0.00 O ATOM 0 H SER B 439 -11.913 15.000 -0.475 1.00 0.00 H new ATOM 0 HA SER B 439 -14.299 15.894 0.692 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.418 14.640 2.663 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.148 13.728 1.191 1.00 0.00 H new ATOM 0 HG SER B 439 -11.255 13.828 2.522 1.00 0.00 H new ATOM 368 N TRP B 440 -11.691 17.697 1.449 1.00 0.00 N ATOM 369 CA TRP B 440 -11.236 18.856 2.202 1.00 0.00 C ATOM 370 C TRP B 440 -11.707 20.175 1.592 1.00 0.00 C ATOM 371 O TRP B 440 -11.534 21.230 2.202 1.00 0.00 O ATOM 372 CB TRP B 440 -9.716 18.809 2.342 1.00 0.00 C ATOM 373 CG TRP B 440 -8.952 18.590 1.076 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.527 17.398 0.605 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.559 19.570 0.069 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.869 17.575 -0.590 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.847 18.903 -0.966 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.722 20.961 -0.064 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.309 19.585 -2.064 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.193 21.653 -1.163 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.478 20.972 -2.158 1.00 0.00 C ATOM 0 H TRP B 440 -11.032 17.369 0.743 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.686 18.813 3.194 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.382 19.746 2.788 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.459 18.013 3.041 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.681 16.447 1.094 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.449 16.819 -1.131 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.265 21.506 0.694 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.770 19.047 -2.830 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.338 22.720 -1.244 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.060 21.514 -2.993 1.00 0.00 H new ATOM 392 N ARG B 441 -12.300 20.130 0.392 1.00 0.00 N ATOM 393 CA ARG B 441 -12.851 21.326 -0.233 1.00 0.00 C ATOM 394 C ARG B 441 -14.232 21.638 0.335 1.00 0.00 C ATOM 395 O ARG B 441 -14.948 20.733 0.761 1.00 0.00 O ATOM 396 CB ARG B 441 -12.943 21.145 -1.749 1.00 0.00 C ATOM 397 CG ARG B 441 -11.551 21.149 -2.377 1.00 0.00 C ATOM 398 CD ARG B 441 -11.682 21.140 -3.901 1.00 0.00 C ATOM 399 NE ARG B 441 -10.366 21.130 -4.550 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.590 22.204 -4.702 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.996 23.400 -4.281 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.398 22.084 -5.278 1.00 0.00 N ATOM 0 H ARG B 441 -12.407 19.278 -0.159 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.184 22.160 -0.017 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.449 20.207 -1.979 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.545 21.945 -2.180 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.997 22.030 -2.054 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -10.987 20.278 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.251 20.264 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.243 22.017 -4.225 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.021 20.240 -4.910 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.909 23.502 -3.837 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.394 24.215 -4.402 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.078 21.172 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.803 22.904 -5.395 1.00 0.00 H new ATOM 416 N ASN B 442 -14.600 22.919 0.333 1.00 0.00 N ATOM 417 CA ASN B 442 -15.930 23.357 0.729 1.00 0.00 C ATOM 418 C ASN B 442 -16.657 24.001 -0.453 1.00 0.00 C ATOM 419 O ASN B 442 -17.831 24.351 -0.344 1.00 0.00 O ATOM 420 CB ASN B 442 -15.822 24.330 1.907 1.00 0.00 C ATOM 421 CG ASN B 442 -15.273 23.648 3.153 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.489 22.459 3.364 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.563 24.400 3.988 1.00 0.00 N ATOM 0 H ASN B 442 -13.980 23.680 0.056 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.513 22.492 1.045 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.174 25.163 1.633 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.805 24.749 2.124 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.176 23.992 4.839 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.405 25.385 3.778 1.00 0.00 H new ATOM 430 N GLU B 443 -15.954 24.151 -1.581 1.00 0.00 N ATOM 431 CA GLU B 443 -16.511 24.719 -2.798 1.00 0.00 C ATOM 432 C GLU B 443 -15.970 23.968 -4.012 1.00 0.00 C ATOM 433 O GLU B 443 -14.934 23.307 -3.931 1.00 0.00 O ATOM 434 CB GLU B 443 -16.167 26.205 -2.903 1.00 0.00 C ATOM 435 CG GLU B 443 -16.687 26.980 -1.686 1.00 0.00 C ATOM 436 CD GLU B 443 -16.438 28.481 -1.814 1.00 0.00 C ATOM 437 OE1 GLU B 443 -15.736 28.880 -2.773 1.00 0.00 O ATOM 438 OE2 GLU B 443 -16.956 29.221 -0.949 1.00 0.00 O ATOM 0 H GLU B 443 -14.975 23.877 -1.668 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.596 24.618 -2.768 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.087 26.327 -2.981 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.601 26.618 -3.814 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.756 26.798 -1.570 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.201 26.608 -0.784 1.00 0.00 H new ATOM 445 N CYS B 444 -16.681 24.071 -5.134 1.00 0.00 N ATOM 446 CA CYS B 444 -16.331 23.371 -6.355 1.00 0.00 C ATOM 447 C CYS B 444 -14.985 23.858 -6.879 1.00 0.00 C ATOM 448 O CYS B 444 -14.619 25.019 -6.692 1.00 0.00 O ATOM 449 CB CYS B 444 -17.436 23.585 -7.386 1.00 0.00 C ATOM 450 SG CYS B 444 -17.047 22.644 -8.882 1.00 0.00 S ATOM 0 H CYS B 444 -17.519 24.647 -5.215 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.238 22.304 -6.154 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.395 23.264 -6.980 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.528 24.645 -7.623 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.122 22.055 -9.316 1.00 0.00 H new ATOM 455 N ASN B 445 -14.256 22.961 -7.539 1.00 0.00 N ATOM 456 CA ASN B 445 -12.924 23.245 -8.038 1.00 0.00 C ATOM 457 C ASN B 445 -13.004 23.817 -9.455 1.00 0.00 C ATOM 458 O ASN B 445 -11.974 24.055 -10.083 1.00 0.00 O ATOM 459 CB ASN B 445 -12.125 21.941 -8.021 1.00 0.00 C ATOM 460 CG ASN B 445 -10.626 22.184 -7.939 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.178 23.298 -7.681 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.845 21.135 -8.158 1.00 0.00 N ATOM 0 H ASN B 445 -14.579 22.015 -7.741 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.431 23.987 -7.410 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.440 21.336 -7.171 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.349 21.368 -8.921 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.831 21.236 -8.115 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.258 20.227 -8.369 1.00 0.00 H new ATOM 469 N GLN B 446 -14.225 24.033 -9.963 1.00 0.00 N ATOM 470 CA GLN B 446 -14.426 24.412 -11.356 1.00 0.00 C ATOM 471 C GLN B 446 -15.465 25.525 -11.503 1.00 0.00 C ATOM 472 O GLN B 446 -15.356 26.356 -12.404 1.00 0.00 O ATOM 473 CB GLN B 446 -14.885 23.179 -12.133 1.00 0.00 C ATOM 474 CG GLN B 446 -13.863 22.042 -12.032 1.00 0.00 C ATOM 475 CD GLN B 446 -12.574 22.355 -12.787 1.00 0.00 C ATOM 476 OE1 GLN B 446 -12.534 23.252 -13.623 1.00 0.00 O ATOM 477 NE2 GLN B 446 -11.512 21.612 -12.496 1.00 0.00 N ATOM 0 H GLN B 446 -15.086 23.950 -9.423 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.483 24.792 -11.749 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.847 22.841 -11.747 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -15.036 23.442 -13.180 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -13.631 21.856 -10.983 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.301 21.126 -12.429 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -11.582 20.874 -11.795 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -10.626 21.779 -12.974 1.00 0.00 H new ATOM 486 N CYS B 447 -16.467 25.545 -10.620 1.00 0.00 N ATOM 487 CA CYS B 447 -17.521 26.551 -10.666 1.00 0.00 C ATOM 488 C CYS B 447 -17.734 27.213 -9.299 1.00 0.00 C ATOM 489 O CYS B 447 -18.629 28.043 -9.153 1.00 0.00 O ATOM 490 CB CYS B 447 -18.807 25.911 -11.189 1.00 0.00 C ATOM 491 SG CYS B 447 -19.306 24.578 -10.075 1.00 0.00 S ATOM 0 H CYS B 447 -16.567 24.870 -9.862 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.219 27.346 -11.348 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.597 26.659 -11.257 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.650 25.521 -12.194 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.249 24.031 -9.552 1.00 0.00 H new ATOM 496 N LYS B 448 -16.911 26.844 -8.309 1.00 0.00 N ATOM 497 CA LYS B 448 -16.929 27.433 -6.972 1.00 0.00 C ATOM 498 C LYS B 448 -18.294 27.308 -6.282 1.00 0.00 C ATOM 499 O LYS B 448 -18.561 28.028 -5.321 1.00 0.00 O ATOM 500 CB LYS B 448 -16.440 28.885 -7.022 1.00 0.00 C ATOM 501 CG LYS B 448 -15.016 28.952 -7.579 1.00 0.00 C ATOM 502 CD LYS B 448 -14.533 30.402 -7.568 1.00 0.00 C ATOM 503 CE LYS B 448 -13.111 30.474 -8.126 1.00 0.00 C ATOM 504 NZ LYS B 448 -12.617 31.865 -8.136 1.00 0.00 N ATOM 0 H LYS B 448 -16.205 26.117 -8.420 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.237 26.860 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.109 29.479 -7.645 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.467 29.319 -6.022 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.350 28.331 -6.980 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -14.992 28.557 -8.595 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -15.201 31.023 -8.166 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -14.556 30.796 -6.552 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -12.448 29.853 -7.523 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -13.093 30.070 -9.138 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -11.650 31.887 -8.519 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.238 32.450 -8.730 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -12.614 32.239 -7.166 1.00 0.00 H new ATOM 518 N ALA B 449 -19.155 26.405 -6.759 1.00 0.00 N ATOM 519 CA ALA B 449 -20.430 26.145 -6.106 1.00 0.00 C ATOM 520 C ALA B 449 -20.178 25.533 -4.726 1.00 0.00 C ATOM 521 O ALA B 449 -19.280 24.708 -4.578 1.00 0.00 O ATOM 522 CB ALA B 449 -21.265 25.210 -6.982 1.00 0.00 C ATOM 0 H ALA B 449 -18.988 25.845 -7.595 1.00 0.00 H new ATOM 0 HA ALA B 449 -20.982 27.075 -5.972 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.221 25.013 -6.496 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.440 25.679 -7.950 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.730 24.271 -7.125 1.00 0.00 H new ATOM 528 N PRO B 450 -20.960 25.922 -3.713 1.00 0.00 N ATOM 529 CA PRO B 450 -20.770 25.467 -2.349 1.00 0.00 C ATOM 530 C PRO B 450 -21.129 23.991 -2.203 1.00 0.00 C ATOM 531 O PRO B 450 -22.016 23.489 -2.897 1.00 0.00 O ATOM 532 CB PRO B 450 -21.685 26.347 -1.496 1.00 0.00 C ATOM 533 CG PRO B 450 -22.785 26.781 -2.465 1.00 0.00 C ATOM 534 CD PRO B 450 -22.077 26.839 -3.819 1.00 0.00 C ATOM 0 HA PRO B 450 -19.728 25.551 -2.039 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.093 25.796 -0.649 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.149 27.205 -1.090 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.612 26.070 -2.476 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.201 27.750 -2.189 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.749 26.547 -4.626 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.735 27.850 -4.040 1.00 0.00 H new ATOM 542 N LYS B 451 -20.437 23.292 -1.295 1.00 0.00 N ATOM 543 CA LYS B 451 -20.742 21.906 -0.966 1.00 0.00 C ATOM 544 C LYS B 451 -22.093 21.806 -0.243 1.00 0.00 C ATOM 545 O LYS B 451 -22.971 21.075 -0.710 1.00 0.00 O ATOM 546 CB LYS B 451 -19.594 21.312 -0.142 1.00 0.00 C ATOM 547 CG LYS B 451 -19.904 19.893 0.352 1.00 0.00 C ATOM 548 CD LYS B 451 -19.232 19.637 1.703 1.00 0.00 C ATOM 549 CE LYS B 451 -17.752 20.013 1.641 1.00 0.00 C ATOM 550 NZ LYS B 451 -17.081 19.778 2.931 1.00 0.00 N ATOM 0 H LYS B 451 -19.651 23.677 -0.771 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.834 21.322 -1.882 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.687 21.294 -0.747 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.393 21.956 0.714 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.982 19.761 0.445 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.555 19.163 -0.378 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.729 20.218 2.480 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.336 18.587 1.975 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.260 19.430 0.862 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.653 21.063 1.364 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.535 20.622 3.197 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.794 19.582 3.662 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.440 18.964 2.845 1.00 0.00 H new ATOM 564 N PRO B 452 -22.289 22.521 0.879 1.00 0.00 N ATOM 565 CA PRO B 452 -23.578 22.612 1.538 1.00 0.00 C ATOM 566 C PRO B 452 -24.567 23.400 0.682 1.00 0.00 C ATOM 567 O PRO B 452 -24.177 24.098 -0.253 1.00 0.00 O ATOM 568 CB PRO B 452 -23.318 23.327 2.866 1.00 0.00 C ATOM 569 CG PRO B 452 -22.057 24.151 2.600 1.00 0.00 C ATOM 570 CD PRO B 452 -21.288 23.290 1.603 1.00 0.00 C ATOM 0 HA PRO B 452 -24.018 21.627 1.695 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.158 23.962 3.149 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.167 22.617 3.679 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.295 25.131 2.187 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.485 24.320 3.513 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.704 23.909 0.922 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.587 22.632 2.116 1.00 0.00 H new