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= 0.149 K(o=0.31,f=-1) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -129:sc= 0.161 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -176:sc= -2.28! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.591 K(o=-1.9,f=-8.8!) USER MOD Set 2.3: B 433 CYS SG : rot 150:sc=0.000551! USER MOD Set 2.4: B 435 ASN : amide:sc= 0.257 K(o=-1.9,f=-3.2) USER MOD Set 2.5: B 437 ASN : amide:sc= 0.346 K(o=-1.9,f=-5) USER MOD Set 2.6: B 444 CYS SG : rot 136:sc= 1.82! USER MOD Set 2.7: B 447 CYS SG : rot -31:sc= -1.45! USER MOD Single : B 427 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 432 THR OG1 : rot 180:sc= 0 USER MOD Single : B 436 MET CE :methyl -168:sc= -1.07 (180deg=-1.26) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.1!) USER MOD Single : B 446 GLN : amide:sc= -0.0126 K(o=-0.013,f=-1.2) USER MOD Single : B 448 LYS NZ :NH3+ -171:sc= -0.0161 (180deg=-0.14) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.110 14.729 -2.549 1.00 0.00 N ATOM 156 CA TRP B 426 -18.444 15.216 -2.855 1.00 0.00 C ATOM 157 C TRP B 426 -18.482 15.806 -4.259 1.00 0.00 C ATOM 158 O TRP B 426 -17.561 16.507 -4.671 1.00 0.00 O ATOM 159 CB TRP B 426 -18.857 16.247 -1.802 1.00 0.00 C ATOM 160 CG TRP B 426 -18.015 17.482 -1.737 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.876 17.624 -1.024 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.193 18.749 -2.446 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.357 18.886 -1.216 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.128 19.627 -2.085 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.167 19.268 -3.317 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -17.030 20.935 -2.574 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.076 20.577 -3.818 1.00 0.00 C ATOM 168 CH2 TRP B 426 -18.013 21.410 -3.448 1.00 0.00 C ATOM 0 HA TRP B 426 -19.154 14.389 -2.829 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.888 16.543 -1.995 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.841 15.766 -0.824 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.438 16.862 -0.397 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.507 19.229 -0.770 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.002 18.648 -3.607 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.206 21.569 -2.280 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.833 20.945 -4.495 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.952 22.416 -3.836 1.00 0.00 H new ATOM 179 N LYS B 427 -19.555 15.518 -4.998 1.00 0.00 N ATOM 180 CA LYS B 427 -19.692 15.989 -6.367 1.00 0.00 C ATOM 181 C LYS B 427 -20.336 17.370 -6.377 1.00 0.00 C ATOM 182 O LYS B 427 -21.192 17.665 -5.542 1.00 0.00 O ATOM 183 CB LYS B 427 -20.523 14.986 -7.169 1.00 0.00 C ATOM 184 CG LYS B 427 -20.487 15.325 -8.663 1.00 0.00 C ATOM 185 CD LYS B 427 -21.589 14.578 -9.412 1.00 0.00 C ATOM 186 CE LYS B 427 -22.946 15.199 -9.073 1.00 0.00 C ATOM 187 NZ LYS B 427 -24.041 14.501 -9.769 1.00 0.00 N ATOM 0 H LYS B 427 -20.341 14.959 -4.665 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.709 16.072 -6.830 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.139 13.978 -7.010 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.554 14.994 -6.814 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.611 16.399 -8.800 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.514 15.060 -9.078 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.412 14.628 -10.486 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.580 13.523 -9.137 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -23.110 15.155 -7.996 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.947 16.252 -9.353 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.949 14.944 -9.520 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.895 14.564 -10.797 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -24.053 13.501 -9.482 1.00 0.00 H new ATOM 201 N CYS B 428 -19.927 18.215 -7.325 1.00 0.00 N ATOM 202 CA CYS B 428 -20.475 19.548 -7.471 1.00 0.00 C ATOM 203 C CYS B 428 -21.982 19.469 -7.740 1.00 0.00 C ATOM 204 O CYS B 428 -22.415 18.694 -8.596 1.00 0.00 O ATOM 205 CB CYS B 428 -19.747 20.238 -8.624 1.00 0.00 C ATOM 206 SG CYS B 428 -20.274 21.961 -8.709 1.00 0.00 S ATOM 0 H CYS B 428 -19.206 17.986 -8.009 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.333 20.122 -6.556 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.669 20.182 -8.475 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.966 19.731 -9.564 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.715 22.536 -9.732 1.00 0.00 H new ATOM 211 N PRO B 429 -22.791 20.258 -7.019 1.00 0.00 N ATOM 212 CA PRO B 429 -24.237 20.261 -7.157 1.00 0.00 C ATOM 213 C PRO B 429 -24.678 20.941 -8.454 1.00 0.00 C ATOM 214 O PRO B 429 -25.834 20.808 -8.855 1.00 0.00 O ATOM 215 CB PRO B 429 -24.753 21.027 -5.941 1.00 0.00 C ATOM 216 CG PRO B 429 -23.605 21.971 -5.586 1.00 0.00 C ATOM 217 CD PRO B 429 -22.358 21.189 -5.993 1.00 0.00 C ATOM 0 HA PRO B 429 -24.634 19.247 -7.204 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.665 21.577 -6.173 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.987 20.355 -5.115 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.680 22.915 -6.126 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.598 22.212 -4.523 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.585 21.857 -6.372 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.932 20.660 -5.140 1.00 0.00 H new ATOM 225 N ASN B 430 -23.771 21.668 -9.110 1.00 0.00 N ATOM 226 CA ASN B 430 -24.081 22.353 -10.356 1.00 0.00 C ATOM 227 C ASN B 430 -24.251 21.302 -11.457 1.00 0.00 C ATOM 228 O ASN B 430 -23.341 20.499 -11.665 1.00 0.00 O ATOM 229 CB ASN B 430 -22.921 23.296 -10.696 1.00 0.00 C ATOM 230 CG ASN B 430 -23.366 24.567 -11.402 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.525 24.713 -11.779 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.435 25.497 -11.584 1.00 0.00 N ATOM 0 H ASN B 430 -22.810 21.795 -8.792 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.000 22.933 -10.266 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.398 23.563 -9.778 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.207 22.769 -11.328 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.672 26.372 -12.052 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.483 25.337 -11.255 1.00 0.00 H new ATOM 239 N PRO B 431 -25.389 21.287 -12.166 1.00 0.00 N ATOM 240 CA PRO B 431 -25.609 20.374 -13.276 1.00 0.00 C ATOM 241 C PRO B 431 -24.674 20.711 -14.436 1.00 0.00 C ATOM 242 O PRO B 431 -24.478 19.894 -15.334 1.00 0.00 O ATOM 243 CB PRO B 431 -27.074 20.566 -13.677 1.00 0.00 C ATOM 244 CG PRO B 431 -27.409 21.977 -13.186 1.00 0.00 C ATOM 245 CD PRO B 431 -26.532 22.147 -11.950 1.00 0.00 C ATOM 0 HA PRO B 431 -25.403 19.339 -13.002 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.208 20.476 -14.755 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.717 19.818 -13.212 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.184 22.728 -13.943 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.467 22.076 -12.943 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.224 23.185 -11.827 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.070 21.865 -11.045 1.00 0.00 H new ATOM 253 N THR B 432 -24.089 21.911 -14.415 1.00 0.00 N ATOM 254 CA THR B 432 -23.112 22.346 -15.407 1.00 0.00 C ATOM 255 C THR B 432 -21.668 22.082 -14.989 1.00 0.00 C ATOM 256 O THR B 432 -20.737 22.535 -15.654 1.00 0.00 O ATOM 257 CB THR B 432 -23.344 23.808 -15.817 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.678 24.673 -14.925 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.836 24.154 -15.817 1.00 0.00 C ATOM 0 H THR B 432 -24.284 22.612 -13.701 1.00 0.00 H new ATOM 0 HA THR B 432 -23.273 21.728 -16.290 1.00 0.00 H new ATOM 0 HB THR B 432 -22.951 23.934 -16.826 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.831 25.603 -15.195 1.00 0.00 H new ATOM 0 HG21 THR B 432 -24.968 25.195 -16.111 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.359 23.508 -16.522 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.244 24.005 -14.817 1.00 0.00 H new ATOM 267 N CYS B 433 -21.481 21.352 -13.884 1.00 0.00 N ATOM 268 CA CYS B 433 -20.165 21.073 -13.334 1.00 0.00 C ATOM 269 C CYS B 433 -19.987 19.575 -13.109 1.00 0.00 C ATOM 270 O CYS B 433 -19.195 18.930 -13.799 1.00 0.00 O ATOM 271 CB CYS B 433 -20.007 21.843 -12.025 1.00 0.00 C ATOM 272 SG CYS B 433 -18.326 21.632 -11.399 1.00 0.00 S ATOM 0 H CYS B 433 -22.246 20.940 -13.350 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.396 21.394 -14.037 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.216 22.901 -12.186 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.728 21.484 -11.290 1.00 0.00 H new ATOM 0 HG CYS B 433 -17.978 22.688 -10.725 1.00 0.00 H new ATOM 277 N GLU B 434 -20.726 19.028 -12.141 1.00 0.00 N ATOM 278 CA GLU B 434 -20.682 17.614 -11.774 1.00 0.00 C ATOM 279 C GLU B 434 -19.255 17.118 -11.492 1.00 0.00 C ATOM 280 O GLU B 434 -19.005 15.915 -11.532 1.00 0.00 O ATOM 281 CB GLU B 434 -21.383 16.766 -12.839 1.00 0.00 C ATOM 282 CG GLU B 434 -22.869 17.143 -12.919 1.00 0.00 C ATOM 283 CD GLU B 434 -23.634 16.247 -13.896 1.00 0.00 C ATOM 284 OE1 GLU B 434 -22.974 15.447 -14.597 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.881 16.371 -13.931 1.00 0.00 O ATOM 0 H GLU B 434 -21.385 19.568 -11.580 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.224 17.502 -10.835 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -20.908 16.920 -13.808 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.281 15.708 -12.598 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.317 17.065 -11.928 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -22.963 18.183 -13.231 1.00 0.00 H new ATOM 292 N ASN B 435 -18.320 18.030 -11.204 1.00 0.00 N ATOM 293 CA ASN B 435 -16.949 17.661 -10.884 1.00 0.00 C ATOM 294 C ASN B 435 -16.887 16.985 -9.517 1.00 0.00 C ATOM 295 O ASN B 435 -17.557 17.413 -8.580 1.00 0.00 O ATOM 296 CB ASN B 435 -16.072 18.913 -10.899 1.00 0.00 C ATOM 297 CG ASN B 435 -14.609 18.567 -10.670 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.044 17.730 -11.366 1.00 0.00 O ATOM 299 ND2 ASN B 435 -13.986 19.215 -9.689 1.00 0.00 N ATOM 0 H ASN B 435 -18.496 19.035 -11.188 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.582 16.956 -11.630 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.181 19.424 -11.855 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.409 19.605 -10.127 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.004 19.022 -9.494 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.491 19.905 -9.132 1.00 0.00 H new ATOM 306 N MET B 436 -16.080 15.927 -9.399 1.00 0.00 N ATOM 307 CA MET B 436 -15.873 15.254 -8.126 1.00 0.00 C ATOM 308 C MET B 436 -14.854 16.037 -7.303 1.00 0.00 C ATOM 309 O MET B 436 -13.650 15.919 -7.528 1.00 0.00 O ATOM 310 CB MET B 436 -15.388 13.824 -8.387 1.00 0.00 C ATOM 311 CG MET B 436 -15.123 13.078 -7.075 1.00 0.00 C ATOM 312 SD MET B 436 -16.379 11.853 -6.624 1.00 0.00 S ATOM 313 CE MET B 436 -17.690 12.987 -6.116 1.00 0.00 C ATOM 0 H MET B 436 -15.560 15.521 -10.177 1.00 0.00 H new ATOM 0 HA MET B 436 -16.806 15.207 -7.565 1.00 0.00 H new ATOM 0 HB2 MET B 436 -16.135 13.285 -8.970 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.476 13.850 -8.984 1.00 0.00 H new ATOM 0 HG2 MET B 436 -14.158 12.577 -7.148 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.043 13.808 -6.269 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.474 12.430 -5.603 1.00 0.00 H new ATOM 0 HE2 MET B 436 -17.279 13.740 -5.443 1.00 0.00 H new ATOM 0 HE3 MET B 436 -18.109 13.477 -6.995 1.00 0.00 H new ATOM 323 N ASN B 437 -15.331 16.838 -6.350 1.00 0.00 N ATOM 324 CA ASN B 437 -14.466 17.658 -5.519 1.00 0.00 C ATOM 325 C ASN B 437 -13.919 16.854 -4.341 1.00 0.00 C ATOM 326 O ASN B 437 -14.582 15.947 -3.831 1.00 0.00 O ATOM 327 CB ASN B 437 -15.241 18.884 -5.036 1.00 0.00 C ATOM 328 CG ASN B 437 -15.742 19.712 -6.206 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.967 20.108 -7.072 1.00 0.00 O ATOM 330 ND2 ASN B 437 -17.045 19.978 -6.241 1.00 0.00 N ATOM 0 H ASN B 437 -16.324 16.933 -6.137 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.612 17.989 -6.110 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.085 18.566 -4.424 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.600 19.496 -4.402 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.433 20.529 -7.007 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.656 19.631 -5.502 1.00 0.00 H new ATOM 337 N PHE B 438 -12.701 17.194 -3.907 1.00 0.00 N ATOM 338 CA PHE B 438 -12.058 16.544 -2.777 1.00 0.00 C ATOM 339 C PHE B 438 -12.730 16.852 -1.440 1.00 0.00 C ATOM 340 O PHE B 438 -13.413 17.864 -1.303 1.00 0.00 O ATOM 341 CB PHE B 438 -10.558 16.852 -2.757 1.00 0.00 C ATOM 342 CG PHE B 438 -9.731 16.183 -3.845 1.00 0.00 C ATOM 343 CD1 PHE B 438 -10.172 15.009 -4.486 1.00 0.00 C ATOM 344 CD2 PHE B 438 -8.495 16.739 -4.203 1.00 0.00 C ATOM 345 CE1 PHE B 438 -9.373 14.401 -5.464 1.00 0.00 C ATOM 346 CE2 PHE B 438 -7.695 16.125 -5.175 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.133 14.956 -5.805 1.00 0.00 C ATOM 0 H PHE B 438 -12.138 17.929 -4.335 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.181 15.470 -2.917 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.427 17.931 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.158 16.554 -1.788 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -11.126 14.577 -4.224 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -8.157 17.647 -3.726 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -9.714 13.502 -5.956 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -6.740 16.555 -5.438 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.516 14.482 -6.554 1.00 0.00 H new ATOM 357 N SER B 439 -12.529 15.975 -0.451 1.00 0.00 N ATOM 358 CA SER B 439 -13.212 16.058 0.830 1.00 0.00 C ATOM 359 C SER B 439 -12.878 17.343 1.585 1.00 0.00 C ATOM 360 O SER B 439 -13.725 17.869 2.308 1.00 0.00 O ATOM 361 CB SER B 439 -12.823 14.842 1.667 1.00 0.00 C ATOM 362 OG SER B 439 -13.434 14.913 2.939 1.00 0.00 O ATOM 0 H SER B 439 -11.885 15.188 -0.524 1.00 0.00 H new ATOM 0 HA SER B 439 -14.286 16.072 0.646 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.129 13.928 1.158 1.00 0.00 H new ATOM 0 HB3 SER B 439 -11.739 14.798 1.777 1.00 0.00 H new ATOM 0 HG SER B 439 -13.180 14.128 3.468 1.00 0.00 H new ATOM 368 N TRP B 440 -11.653 17.854 1.427 1.00 0.00 N ATOM 369 CA TRP B 440 -11.217 19.027 2.168 1.00 0.00 C ATOM 370 C TRP B 440 -11.731 20.333 1.558 1.00 0.00 C ATOM 371 O TRP B 440 -11.625 21.391 2.183 1.00 0.00 O ATOM 372 CB TRP B 440 -9.693 19.037 2.281 1.00 0.00 C ATOM 373 CG TRP B 440 -8.952 18.820 1.004 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.527 17.630 0.528 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.588 19.800 -0.014 1.00 0.00 C ATOM 376 NE1 TRP B 440 -7.899 17.809 -0.684 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.890 19.133 -1.060 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.765 21.189 -0.149 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.376 19.811 -2.170 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.250 21.880 -1.259 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.551 21.195 -2.265 1.00 0.00 C ATOM 0 H TRP B 440 -10.952 17.470 0.793 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.650 18.963 3.166 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.384 19.994 2.702 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.394 18.265 2.990 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.660 16.680 1.024 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.491 17.054 -1.235 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.305 21.733 0.612 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.850 19.272 -2.944 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.393 22.947 -1.339 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -7.150 21.735 -3.110 1.00 0.00 H new ATOM 392 N ARG B 441 -12.289 20.280 0.340 1.00 0.00 N ATOM 393 CA ARG B 441 -12.855 21.463 -0.295 1.00 0.00 C ATOM 394 C ARG B 441 -14.231 21.774 0.279 1.00 0.00 C ATOM 395 O ARG B 441 -14.972 20.863 0.645 1.00 0.00 O ATOM 396 CB ARG B 441 -12.951 21.263 -1.808 1.00 0.00 C ATOM 397 CG ARG B 441 -11.563 21.236 -2.445 1.00 0.00 C ATOM 398 CD ARG B 441 -11.703 21.180 -3.971 1.00 0.00 C ATOM 399 NE ARG B 441 -10.393 21.151 -4.626 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.610 22.220 -4.793 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.999 23.421 -4.375 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.428 22.083 -5.386 1.00 0.00 N ATOM 0 H ARG B 441 -12.357 19.429 -0.218 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.195 22.307 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.472 20.330 -2.023 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.542 22.067 -2.248 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -11.000 22.122 -2.153 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.004 20.371 -2.088 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.273 20.295 -4.254 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.266 22.046 -4.318 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.056 20.255 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.905 23.534 -3.921 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.391 24.229 -4.509 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.124 21.165 -5.711 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.826 22.896 -5.516 1.00 0.00 H new ATOM 416 N ASN B 442 -14.570 23.065 0.351 1.00 0.00 N ATOM 417 CA ASN B 442 -15.896 23.509 0.757 1.00 0.00 C ATOM 418 C ASN B 442 -16.632 24.146 -0.422 1.00 0.00 C ATOM 419 O ASN B 442 -17.807 24.496 -0.308 1.00 0.00 O ATOM 420 CB ASN B 442 -15.779 24.482 1.932 1.00 0.00 C ATOM 421 CG ASN B 442 -15.211 23.798 3.170 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.437 22.609 3.387 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.477 24.544 3.988 1.00 0.00 N ATOM 0 H ASN B 442 -13.929 23.827 0.128 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.479 22.647 1.082 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -15.138 25.318 1.651 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.761 24.896 2.162 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -14.078 24.134 4.832 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.313 25.527 3.772 1.00 0.00 H new ATOM 430 N GLU B 443 -15.936 24.298 -1.553 1.00 0.00 N ATOM 431 CA GLU B 443 -16.505 24.858 -2.772 1.00 0.00 C ATOM 432 C GLU B 443 -15.960 24.113 -3.988 1.00 0.00 C ATOM 433 O GLU B 443 -14.921 23.460 -3.915 1.00 0.00 O ATOM 434 CB GLU B 443 -16.180 26.351 -2.873 1.00 0.00 C ATOM 435 CG GLU B 443 -16.742 27.127 -1.679 1.00 0.00 C ATOM 436 CD GLU B 443 -16.538 28.638 -1.827 1.00 0.00 C ATOM 437 OE1 GLU B 443 -17.067 29.372 -0.962 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.858 29.043 -2.797 1.00 0.00 O ATOM 0 H GLU B 443 -14.955 24.032 -1.644 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.588 24.742 -2.743 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.100 26.487 -2.921 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.594 26.753 -3.798 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.806 26.913 -1.577 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.259 26.784 -0.764 1.00 0.00 H new ATOM 445 N CYS B 444 -16.674 24.217 -5.108 1.00 0.00 N ATOM 446 CA CYS B 444 -16.335 23.506 -6.327 1.00 0.00 C ATOM 447 C CYS B 444 -15.000 23.997 -6.881 1.00 0.00 C ATOM 448 O CYS B 444 -14.645 25.168 -6.739 1.00 0.00 O ATOM 449 CB CYS B 444 -17.459 23.689 -7.343 1.00 0.00 C ATOM 450 SG CYS B 444 -17.062 22.763 -8.842 1.00 0.00 S ATOM 0 H CYS B 444 -17.506 24.801 -5.190 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.226 22.443 -6.112 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.403 23.340 -6.925 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.585 24.746 -7.577 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.119 22.128 -9.252 1.00 0.00 H new ATOM 455 N ASN B 445 -14.263 23.088 -7.518 1.00 0.00 N ATOM 456 CA ASN B 445 -12.950 23.383 -8.057 1.00 0.00 C ATOM 457 C ASN B 445 -13.058 24.024 -9.444 1.00 0.00 C ATOM 458 O ASN B 445 -12.036 24.365 -10.038 1.00 0.00 O ATOM 459 CB ASN B 445 -12.169 22.070 -8.151 1.00 0.00 C ATOM 460 CG ASN B 445 -10.672 22.280 -7.984 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.211 23.380 -7.696 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.905 21.212 -8.166 1.00 0.00 N ATOM 0 H ASN B 445 -14.566 22.126 -7.672 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.438 24.089 -7.403 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.525 21.381 -7.385 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.363 21.602 -9.116 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.893 21.288 -8.067 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.328 20.315 -8.405 1.00 0.00 H new ATOM 469 N GLN B 446 -14.279 24.188 -9.966 1.00 0.00 N ATOM 470 CA GLN B 446 -14.460 24.620 -11.347 1.00 0.00 C ATOM 471 C GLN B 446 -15.516 25.717 -11.468 1.00 0.00 C ATOM 472 O GLN B 446 -15.372 26.620 -12.290 1.00 0.00 O ATOM 473 CB GLN B 446 -14.869 23.416 -12.193 1.00 0.00 C ATOM 474 CG GLN B 446 -13.878 22.265 -12.006 1.00 0.00 C ATOM 475 CD GLN B 446 -13.901 21.288 -13.180 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.706 21.408 -14.097 1.00 0.00 O ATOM 477 NE2 GLN B 446 -13.002 20.305 -13.150 1.00 0.00 N ATOM 0 H GLN B 446 -15.147 24.028 -9.454 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.516 25.034 -11.702 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.870 23.090 -11.912 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.910 23.701 -13.244 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.872 22.669 -11.891 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -14.114 21.730 -11.086 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.347 20.236 -12.371 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -12.968 19.621 -13.906 1.00 0.00 H new ATOM 486 N CYS B 447 -16.570 25.645 -10.655 1.00 0.00 N ATOM 487 CA CYS B 447 -17.653 26.625 -10.684 1.00 0.00 C ATOM 488 C CYS B 447 -17.856 27.288 -9.318 1.00 0.00 C ATOM 489 O CYS B 447 -18.760 28.104 -9.153 1.00 0.00 O ATOM 490 CB CYS B 447 -18.927 25.955 -11.192 1.00 0.00 C ATOM 491 SG CYS B 447 -19.353 24.570 -10.111 1.00 0.00 S ATOM 0 H CYS B 447 -16.696 24.908 -9.961 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.385 27.428 -11.371 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.744 26.676 -11.217 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.782 25.602 -12.213 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.267 24.059 -9.612 1.00 0.00 H new ATOM 496 N LYS B 448 -17.010 26.936 -8.339 1.00 0.00 N ATOM 497 CA LYS B 448 -17.012 27.535 -7.004 1.00 0.00 C ATOM 498 C LYS B 448 -18.358 27.401 -6.284 1.00 0.00 C ATOM 499 O LYS B 448 -18.611 28.116 -5.314 1.00 0.00 O ATOM 500 CB LYS B 448 -16.543 28.990 -7.069 1.00 0.00 C ATOM 501 CG LYS B 448 -15.149 29.070 -7.697 1.00 0.00 C ATOM 502 CD LYS B 448 -14.614 30.503 -7.642 1.00 0.00 C ATOM 503 CE LYS B 448 -15.526 31.475 -8.402 1.00 0.00 C ATOM 504 NZ LYS B 448 -15.611 31.133 -9.835 1.00 0.00 N ATOM 0 H LYS B 448 -16.297 26.217 -8.458 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.302 26.970 -6.400 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.248 29.581 -7.654 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.523 29.418 -6.067 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -14.468 28.402 -7.170 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.191 28.731 -8.732 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.528 30.821 -6.603 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -13.611 30.535 -8.069 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -16.524 31.457 -7.963 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -15.148 32.491 -8.292 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -16.107 31.892 -10.344 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -14.652 31.025 -10.224 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -16.133 30.241 -9.949 1.00 0.00 H new ATOM 518 N ALA B 449 -19.222 26.494 -6.743 1.00 0.00 N ATOM 519 CA ALA B 449 -20.480 26.224 -6.065 1.00 0.00 C ATOM 520 C ALA B 449 -20.191 25.595 -4.697 1.00 0.00 C ATOM 521 O ALA B 449 -19.272 24.787 -4.577 1.00 0.00 O ATOM 522 CB ALA B 449 -21.332 25.292 -6.923 1.00 0.00 C ATOM 0 H ALA B 449 -19.068 25.936 -7.583 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.031 27.152 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.275 25.090 -6.415 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.532 25.764 -7.885 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.798 24.355 -7.083 1.00 0.00 H new ATOM 528 N PRO B 450 -20.962 25.950 -3.665 1.00 0.00 N ATOM 529 CA PRO B 450 -20.733 25.489 -2.310 1.00 0.00 C ATOM 530 C PRO B 450 -21.046 23.999 -2.177 1.00 0.00 C ATOM 531 O PRO B 450 -21.898 23.472 -2.890 1.00 0.00 O ATOM 532 CB PRO B 450 -21.660 26.331 -1.435 1.00 0.00 C ATOM 533 CG PRO B 450 -22.788 26.746 -2.382 1.00 0.00 C ATOM 534 CD PRO B 450 -22.101 26.838 -3.742 1.00 0.00 C ATOM 0 HA PRO B 450 -19.690 25.603 -2.014 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -22.040 25.758 -0.589 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.143 27.199 -1.026 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.595 26.013 -2.389 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.226 27.700 -2.089 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.777 26.539 -4.543 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.787 27.860 -3.954 1.00 0.00 H new ATOM 542 N LYS B 451 -20.352 23.322 -1.257 1.00 0.00 N ATOM 543 CA LYS B 451 -20.632 21.928 -0.931 1.00 0.00 C ATOM 544 C LYS B 451 -21.997 21.809 -0.241 1.00 0.00 C ATOM 545 O LYS B 451 -22.851 21.067 -0.726 1.00 0.00 O ATOM 546 CB LYS B 451 -19.488 21.363 -0.078 1.00 0.00 C ATOM 547 CG LYS B 451 -19.785 19.943 0.421 1.00 0.00 C ATOM 548 CD LYS B 451 -19.085 19.689 1.758 1.00 0.00 C ATOM 549 CE LYS B 451 -17.606 20.064 1.658 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.893 19.793 2.917 1.00 0.00 N ATOM 0 H LYS B 451 -19.584 23.727 -0.721 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.687 21.333 -1.843 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.569 21.356 -0.664 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.316 22.018 0.776 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.861 19.809 0.535 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.449 19.214 -0.317 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.564 20.273 2.544 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.184 18.639 2.035 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.141 19.502 0.848 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.514 21.121 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.363 20.640 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.579 19.545 3.658 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.232 19.002 2.778 1.00 0.00 H new ATOM 564 N PRO B 452 -22.230 22.520 0.877 1.00 0.00 N ATOM 565 CA PRO B 452 -23.544 22.604 1.496 1.00 0.00 C ATOM 566 C PRO B 452 -24.514 23.370 0.600 1.00 0.00 C ATOM 567 O PRO B 452 -24.108 23.987 -0.385 1.00 0.00 O ATOM 568 CB PRO B 452 -23.333 23.337 2.823 1.00 0.00 C ATOM 569 CG PRO B 452 -22.067 24.157 2.586 1.00 0.00 C ATOM 570 CD PRO B 452 -21.259 23.291 1.629 1.00 0.00 C ATOM 0 HA PRO B 452 -23.978 21.616 1.652 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -24.183 23.974 3.068 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -23.209 22.639 3.651 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.294 25.131 2.152 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.527 24.340 3.515 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.649 23.905 0.966 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.578 22.637 2.174 1.00 0.00 H new