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= 0.00894 K(o=0.021,f=-1) USER MOD Set 1.2: B 451 LYS NZ :NH3+ -131:sc= 0.012 (180deg=0) USER MOD Set 2.1: B 428 CYS SG : rot -176:sc= -2.23! USER MOD Set 2.2: B 430 ASN : amide:sc= -0.299 K(o=-1.4,f=-9.2!) USER MOD Set 2.3: B 433 CYS SG : rot 149:sc= 0.699! USER MOD Set 2.4: B 435 ASN : amide:sc= -0.0616 K(o=-1.4,f=-3) USER MOD Set 2.5: B 437 ASN : amide:sc= -0.4 K(o=-1.4,f=-4.1) USER MOD Set 2.6: B 444 CYS SG : rot 138:sc= 2.05! USER MOD Set 2.7: B 447 CYS SG : rot -33:sc= -1.13! 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 166:sc=-0.000412 (180deg=-0.453) USER MOD Single : B 439 SER OG : rot 180:sc= 0 USER MOD Single : B 445 ASN : amide:sc= -0.166 K(o=-0.17,f=-2.2!) USER MOD Single : B 446 GLN : amide:sc= -0.0369 K(o=-0.037,f=-1.4) USER MOD Single : B 448 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0317) USER MOD ----------------------------------------------------------------- ATOM 155 N TRP B 426 -17.188 14.454 -2.679 1.00 0.00 N ATOM 156 CA TRP B 426 -18.490 14.973 -3.071 1.00 0.00 C ATOM 157 C TRP B 426 -18.456 15.556 -4.482 1.00 0.00 C ATOM 158 O TRP B 426 -17.456 16.141 -4.900 1.00 0.00 O ATOM 159 CB TRP B 426 -18.925 16.024 -2.049 1.00 0.00 C ATOM 160 CG TRP B 426 -18.051 17.239 -1.960 1.00 0.00 C ATOM 161 CD1 TRP B 426 -16.901 17.336 -1.255 1.00 0.00 C ATOM 162 CD2 TRP B 426 -18.200 18.530 -2.632 1.00 0.00 C ATOM 163 NE1 TRP B 426 -16.353 18.591 -1.417 1.00 0.00 N ATOM 164 CE2 TRP B 426 -17.114 19.370 -2.264 1.00 0.00 C ATOM 165 CE3 TRP B 426 -19.175 19.087 -3.479 1.00 0.00 C ATOM 166 CZ2 TRP B 426 -16.996 20.688 -2.717 1.00 0.00 C ATOM 167 CZ3 TRP B 426 -19.063 20.405 -3.947 1.00 0.00 C ATOM 168 CH2 TRP B 426 -17.980 21.205 -3.568 1.00 0.00 C ATOM 0 HA TRP B 426 -19.213 14.158 -3.087 1.00 0.00 H new ATOM 0 HB2 TRP B 426 -19.938 16.344 -2.292 1.00 0.00 H new ATOM 0 HB3 TRP B 426 -18.966 15.555 -1.066 1.00 0.00 H new ATOM 0 HD1 TRP B 426 -16.475 16.547 -0.654 1.00 0.00 H new ATOM 0 HE1 TRP B 426 -15.493 18.904 -0.967 1.00 0.00 H new ATOM 0 HE3 TRP B 426 -20.025 18.490 -3.774 1.00 0.00 H new ATOM 0 HZ2 TRP B 426 -16.158 21.298 -2.415 1.00 0.00 H new ATOM 0 HZ3 TRP B 426 -19.820 20.805 -4.606 1.00 0.00 H new ATOM 0 HH2 TRP B 426 -17.903 22.219 -3.931 1.00 0.00 H new ATOM 179 N LYS B 427 -19.558 15.389 -5.220 1.00 0.00 N ATOM 180 CA LYS B 427 -19.658 15.886 -6.588 1.00 0.00 C ATOM 181 C LYS B 427 -20.283 17.278 -6.585 1.00 0.00 C ATOM 182 O LYS B 427 -21.095 17.590 -5.716 1.00 0.00 O ATOM 183 CB LYS B 427 -20.498 14.915 -7.419 1.00 0.00 C ATOM 184 CG LYS B 427 -20.234 15.141 -8.910 1.00 0.00 C ATOM 185 CD LYS B 427 -21.304 14.452 -9.760 1.00 0.00 C ATOM 186 CE LYS B 427 -22.639 15.183 -9.601 1.00 0.00 C ATOM 187 NZ LYS B 427 -23.696 14.538 -10.400 1.00 0.00 N ATOM 0 H LYS B 427 -20.395 14.910 -4.887 1.00 0.00 H new ATOM 0 HA LYS B 427 -18.664 15.957 -7.030 1.00 0.00 H new ATOM 0 HB2 LYS B 427 -20.254 13.887 -7.149 1.00 0.00 H new ATOM 0 HB3 LYS B 427 -21.557 15.059 -7.202 1.00 0.00 H new ATOM 0 HG2 LYS B 427 -20.225 16.210 -9.125 1.00 0.00 H new ATOM 0 HG3 LYS B 427 -19.249 14.754 -9.173 1.00 0.00 H new ATOM 0 HD2 LYS B 427 -21.003 14.448 -10.808 1.00 0.00 H new ATOM 0 HD3 LYS B 427 -21.410 13.411 -9.455 1.00 0.00 H new ATOM 0 HE2 LYS B 427 -22.928 15.193 -8.550 1.00 0.00 H new ATOM 0 HE3 LYS B 427 -22.527 16.222 -9.911 1.00 0.00 H new ATOM 0 HZ1 LYS B 427 -24.590 15.054 -10.274 1.00 0.00 H new ATOM 0 HZ2 LYS B 427 -23.428 14.550 -11.405 1.00 0.00 H new ATOM 0 HZ3 LYS B 427 -23.817 13.554 -10.086 1.00 0.00 H new ATOM 201 N CYS B 428 -19.910 18.110 -7.557 1.00 0.00 N ATOM 202 CA CYS B 428 -20.441 19.455 -7.681 1.00 0.00 C ATOM 203 C CYS B 428 -21.955 19.399 -7.929 1.00 0.00 C ATOM 204 O CYS B 428 -22.402 18.681 -8.825 1.00 0.00 O ATOM 205 CB CYS B 428 -19.723 20.171 -8.822 1.00 0.00 C ATOM 206 SG CYS B 428 -20.235 21.900 -8.852 1.00 0.00 S ATOM 0 H CYS B 428 -19.231 17.865 -8.277 1.00 0.00 H new ATOM 0 HA CYS B 428 -20.273 20.009 -6.758 1.00 0.00 H new ATOM 0 HB2 CYS B 428 -18.643 20.101 -8.689 1.00 0.00 H new ATOM 0 HB3 CYS B 428 -19.959 19.693 -9.773 1.00 0.00 H new ATOM 0 HG CYS B 428 -19.685 22.498 -9.867 1.00 0.00 H new ATOM 211 N PRO B 429 -22.750 20.149 -7.149 1.00 0.00 N ATOM 212 CA PRO B 429 -24.196 20.165 -7.257 1.00 0.00 C ATOM 213 C PRO B 429 -24.660 20.935 -8.494 1.00 0.00 C ATOM 214 O PRO B 429 -25.827 20.846 -8.871 1.00 0.00 O ATOM 215 CB PRO B 429 -24.682 20.846 -5.978 1.00 0.00 C ATOM 216 CG PRO B 429 -23.526 21.773 -5.599 1.00 0.00 C ATOM 217 CD PRO B 429 -22.290 21.018 -6.081 1.00 0.00 C ATOM 0 HA PRO B 429 -24.599 19.158 -7.367 1.00 0.00 H new ATOM 0 HB2 PRO B 429 -25.603 21.403 -6.146 1.00 0.00 H new ATOM 0 HB3 PRO B 429 -24.888 20.120 -5.191 1.00 0.00 H new ATOM 0 HG2 PRO B 429 -23.616 22.745 -6.083 1.00 0.00 H new ATOM 0 HG3 PRO B 429 -23.492 21.954 -4.525 1.00 0.00 H new ATOM 0 HD2 PRO B 429 -21.526 21.707 -6.439 1.00 0.00 H new ATOM 0 HD3 PRO B 429 -21.844 20.440 -5.271 1.00 0.00 H new ATOM 225 N ASN B 430 -23.759 21.691 -9.130 1.00 0.00 N ATOM 226 CA ASN B 430 -24.095 22.466 -10.316 1.00 0.00 C ATOM 227 C ASN B 430 -24.289 21.500 -11.490 1.00 0.00 C ATOM 228 O ASN B 430 -23.388 20.712 -11.783 1.00 0.00 O ATOM 229 CB ASN B 430 -22.944 23.431 -10.608 1.00 0.00 C ATOM 230 CG ASN B 430 -23.414 24.799 -11.075 1.00 0.00 C ATOM 231 OD1 ASN B 430 -24.585 25.008 -11.371 1.00 0.00 O ATOM 232 ND2 ASN B 430 -22.484 25.745 -11.150 1.00 0.00 N ATOM 0 H ASN B 430 -22.786 21.779 -8.836 1.00 0.00 H new ATOM 0 HA ASN B 430 -25.012 23.035 -10.164 1.00 0.00 H new ATOM 0 HB2 ASN B 430 -22.340 23.549 -9.708 1.00 0.00 H new ATOM 0 HB3 ASN B 430 -22.298 22.996 -11.371 1.00 0.00 H new ATOM 0 HD21 ASN B 430 -22.735 26.683 -11.462 1.00 0.00 H new ATOM 0 HD22 ASN B 430 -21.519 25.533 -10.895 1.00 0.00 H new ATOM 239 N PRO B 431 -25.443 21.544 -12.172 1.00 0.00 N ATOM 240 CA PRO B 431 -25.708 20.700 -13.324 1.00 0.00 C ATOM 241 C PRO B 431 -24.819 21.096 -14.503 1.00 0.00 C ATOM 242 O PRO B 431 -24.651 20.324 -15.443 1.00 0.00 O ATOM 243 CB PRO B 431 -27.185 20.913 -13.659 1.00 0.00 C ATOM 244 CG PRO B 431 -27.501 22.293 -13.082 1.00 0.00 C ATOM 245 CD PRO B 431 -26.571 22.403 -11.876 1.00 0.00 C ATOM 0 HA PRO B 431 -25.492 19.653 -13.113 1.00 0.00 H new ATOM 0 HB2 PRO B 431 -27.359 20.881 -14.735 1.00 0.00 H new ATOM 0 HB3 PRO B 431 -27.811 20.141 -13.212 1.00 0.00 H new ATOM 0 HG2 PRO B 431 -27.311 23.084 -13.808 1.00 0.00 H new ATOM 0 HG3 PRO B 431 -28.548 22.374 -12.789 1.00 0.00 H new ATOM 0 HD2 PRO B 431 -26.249 23.433 -11.722 1.00 0.00 H new ATOM 0 HD3 PRO B 431 -27.075 22.087 -10.963 1.00 0.00 H new ATOM 253 N THR B 432 -24.244 22.304 -14.452 1.00 0.00 N ATOM 254 CA THR B 432 -23.308 22.784 -15.460 1.00 0.00 C ATOM 255 C THR B 432 -21.852 22.450 -15.133 1.00 0.00 C ATOM 256 O THR B 432 -20.955 22.795 -15.897 1.00 0.00 O ATOM 257 CB THR B 432 -23.508 24.283 -15.721 1.00 0.00 C ATOM 258 OG1 THR B 432 -22.797 25.029 -14.759 1.00 0.00 O ATOM 259 CG2 THR B 432 -24.986 24.672 -15.654 1.00 0.00 C ATOM 0 H THR B 432 -24.420 22.975 -13.704 1.00 0.00 H new ATOM 0 HA THR B 432 -23.533 22.247 -16.381 1.00 0.00 H new ATOM 0 HB THR B 432 -23.137 24.499 -16.723 1.00 0.00 H new ATOM 0 HG1 THR B 432 -22.924 25.986 -14.928 1.00 0.00 H new ATOM 0 HG21 THR B 432 -25.090 25.740 -15.844 1.00 0.00 H new ATOM 0 HG22 THR B 432 -25.544 24.114 -16.406 1.00 0.00 H new ATOM 0 HG23 THR B 432 -25.379 24.439 -14.664 1.00 0.00 H new ATOM 267 N CYS B 433 -21.626 21.781 -13.997 1.00 0.00 N ATOM 268 CA CYS B 433 -20.290 21.458 -13.519 1.00 0.00 C ATOM 269 C CYS B 433 -20.119 19.944 -13.402 1.00 0.00 C ATOM 270 O CYS B 433 -19.357 19.344 -14.159 1.00 0.00 O ATOM 271 CB CYS B 433 -20.085 22.139 -12.169 1.00 0.00 C ATOM 272 SG CYS B 433 -18.384 21.886 -11.615 1.00 0.00 S ATOM 0 H CYS B 433 -22.372 21.450 -13.385 1.00 0.00 H new ATOM 0 HA CYS B 433 -19.541 21.818 -14.225 1.00 0.00 H new ATOM 0 HB2 CYS B 433 -20.296 23.205 -12.252 1.00 0.00 H new ATOM 0 HB3 CYS B 433 -20.781 21.732 -11.436 1.00 0.00 H new ATOM 0 HG CYS B 433 -18.000 22.909 -10.911 1.00 0.00 H new ATOM 277 N GLU B 434 -20.835 19.337 -12.449 1.00 0.00 N ATOM 278 CA GLU B 434 -20.773 17.905 -12.165 1.00 0.00 C ATOM 279 C GLU B 434 -19.340 17.410 -11.934 1.00 0.00 C ATOM 280 O GLU B 434 -19.086 16.206 -11.981 1.00 0.00 O ATOM 281 CB GLU B 434 -21.480 17.111 -13.268 1.00 0.00 C ATOM 282 CG GLU B 434 -22.966 17.479 -13.302 1.00 0.00 C ATOM 283 CD GLU B 434 -23.735 16.640 -14.324 1.00 0.00 C ATOM 284 OE1 GLU B 434 -23.079 15.869 -15.060 1.00 0.00 O ATOM 285 OE2 GLU B 434 -24.980 16.777 -14.356 1.00 0.00 O ATOM 0 H GLU B 434 -21.485 19.839 -11.844 1.00 0.00 H new ATOM 0 HA GLU B 434 -21.302 17.734 -11.227 1.00 0.00 H new ATOM 0 HB2 GLU B 434 -21.021 17.324 -14.233 1.00 0.00 H new ATOM 0 HB3 GLU B 434 -21.365 16.042 -13.090 1.00 0.00 H new ATOM 0 HG2 GLU B 434 -23.399 17.334 -12.312 1.00 0.00 H new ATOM 0 HG3 GLU B 434 -23.073 18.536 -13.545 1.00 0.00 H new ATOM 292 N ASN B 435 -18.402 18.326 -11.678 1.00 0.00 N ATOM 293 CA ASN B 435 -17.022 17.960 -11.398 1.00 0.00 C ATOM 294 C ASN B 435 -16.935 17.253 -10.046 1.00 0.00 C ATOM 295 O ASN B 435 -17.677 17.590 -9.123 1.00 0.00 O ATOM 296 CB ASN B 435 -16.164 19.222 -11.391 1.00 0.00 C ATOM 297 CG ASN B 435 -14.718 18.906 -11.034 1.00 0.00 C ATOM 298 OD1 ASN B 435 -14.092 18.054 -11.657 1.00 0.00 O ATOM 299 ND2 ASN B 435 -14.185 19.592 -10.032 1.00 0.00 N ATOM 0 H ASN B 435 -18.580 19.330 -11.660 1.00 0.00 H new ATOM 0 HA ASN B 435 -16.658 17.280 -12.168 1.00 0.00 H new ATOM 0 HB2 ASN B 435 -16.203 19.696 -12.372 1.00 0.00 H new ATOM 0 HB3 ASN B 435 -16.570 19.936 -10.675 1.00 0.00 H new ATOM 0 HD21 ASN B 435 -13.219 19.420 -9.753 1.00 0.00 H new ATOM 0 HD22 ASN B 435 -14.741 20.292 -9.540 1.00 0.00 H new ATOM 306 N MET B 436 -16.032 16.276 -9.916 1.00 0.00 N ATOM 307 CA MET B 436 -15.841 15.596 -8.644 1.00 0.00 C ATOM 308 C MET B 436 -14.864 16.404 -7.792 1.00 0.00 C ATOM 309 O MET B 436 -13.826 16.836 -8.285 1.00 0.00 O ATOM 310 CB MET B 436 -15.317 14.180 -8.886 1.00 0.00 C ATOM 311 CG MET B 436 -15.560 13.333 -7.640 1.00 0.00 C ATOM 312 SD MET B 436 -17.313 12.972 -7.382 1.00 0.00 S ATOM 313 CE MET B 436 -17.268 12.581 -5.620 1.00 0.00 C ATOM 0 H MET B 436 -15.431 15.945 -10.671 1.00 0.00 H new ATOM 0 HA MET B 436 -16.790 15.518 -8.114 1.00 0.00 H new ATOM 0 HB2 MET B 436 -15.819 13.736 -9.745 1.00 0.00 H new ATOM 0 HB3 MET B 436 -14.252 14.208 -9.119 1.00 0.00 H new ATOM 0 HG2 MET B 436 -15.008 12.397 -7.727 1.00 0.00 H new ATOM 0 HG3 MET B 436 -15.167 13.855 -6.767 1.00 0.00 H new ATOM 0 HE1 MET B 436 -18.283 12.574 -5.223 1.00 0.00 H new ATOM 0 HE2 MET B 436 -16.816 11.600 -5.476 1.00 0.00 H new ATOM 0 HE3 MET B 436 -16.678 13.333 -5.095 1.00 0.00 H new ATOM 323 N ASN B 437 -15.197 16.609 -6.514 1.00 0.00 N ATOM 324 CA ASN B 437 -14.388 17.418 -5.617 1.00 0.00 C ATOM 325 C ASN B 437 -13.920 16.591 -4.422 1.00 0.00 C ATOM 326 O ASN B 437 -14.641 15.715 -3.941 1.00 0.00 O ATOM 327 CB ASN B 437 -15.191 18.639 -5.159 1.00 0.00 C ATOM 328 CG ASN B 437 -15.644 19.490 -6.337 1.00 0.00 C ATOM 329 OD1 ASN B 437 -14.825 20.058 -7.052 1.00 0.00 O ATOM 330 ND2 ASN B 437 -16.954 19.580 -6.541 1.00 0.00 N ATOM 0 H ASN B 437 -16.033 16.218 -6.080 1.00 0.00 H new ATOM 0 HA ASN B 437 -13.501 17.763 -6.149 1.00 0.00 H new ATOM 0 HB2 ASN B 437 -16.062 18.310 -4.592 1.00 0.00 H new ATOM 0 HB3 ASN B 437 -14.582 19.243 -4.486 1.00 0.00 H new ATOM 0 HD21 ASN B 437 -17.312 20.138 -7.316 1.00 0.00 H new ATOM 0 HD22 ASN B 437 -17.601 19.091 -5.922 1.00 0.00 H new ATOM 337 N PHE B 438 -12.705 16.872 -3.952 1.00 0.00 N ATOM 338 CA PHE B 438 -12.114 16.151 -2.840 1.00 0.00 C ATOM 339 C PHE B 438 -12.775 16.490 -1.501 1.00 0.00 C ATOM 340 O PHE B 438 -13.398 17.543 -1.360 1.00 0.00 O ATOM 341 CB PHE B 438 -10.595 16.360 -2.816 1.00 0.00 C ATOM 342 CG PHE B 438 -9.854 15.750 -3.994 1.00 0.00 C ATOM 343 CD1 PHE B 438 -8.720 16.390 -4.512 1.00 0.00 C ATOM 344 CD2 PHE B 438 -10.290 14.545 -4.571 1.00 0.00 C ATOM 345 CE1 PHE B 438 -8.007 15.816 -5.572 1.00 0.00 C ATOM 346 CE2 PHE B 438 -9.585 13.979 -5.642 1.00 0.00 C ATOM 347 CZ PHE B 438 -8.440 14.611 -6.142 1.00 0.00 C ATOM 0 H PHE B 438 -12.109 17.606 -4.335 1.00 0.00 H new ATOM 0 HA PHE B 438 -12.302 15.089 -2.994 1.00 0.00 H new ATOM 0 HB2 PHE B 438 -10.389 17.430 -2.789 1.00 0.00 H new ATOM 0 HB3 PHE B 438 -10.197 15.935 -1.894 1.00 0.00 H new ATOM 0 HD1 PHE B 438 -8.394 17.330 -4.092 1.00 0.00 H new ATOM 0 HD2 PHE B 438 -11.172 14.053 -4.188 1.00 0.00 H new ATOM 0 HE1 PHE B 438 -7.121 16.303 -5.951 1.00 0.00 H new ATOM 0 HE2 PHE B 438 -9.926 13.054 -6.082 1.00 0.00 H new ATOM 0 HZ PHE B 438 -7.893 14.172 -6.963 1.00 0.00 H new ATOM 357 N SER B 439 -12.639 15.595 -0.519 1.00 0.00 N ATOM 358 CA SER B 439 -13.353 15.692 0.750 1.00 0.00 C ATOM 359 C SER B 439 -13.004 16.964 1.518 1.00 0.00 C ATOM 360 O SER B 439 -13.827 17.458 2.288 1.00 0.00 O ATOM 361 CB SER B 439 -13.008 14.471 1.608 1.00 0.00 C ATOM 362 OG SER B 439 -11.630 14.469 1.919 1.00 0.00 O ATOM 0 H SER B 439 -12.028 14.781 -0.585 1.00 0.00 H new ATOM 0 HA SER B 439 -14.420 15.726 0.531 1.00 0.00 H new ATOM 0 HB2 SER B 439 -13.596 14.484 2.526 1.00 0.00 H new ATOM 0 HB3 SER B 439 -13.270 13.557 1.075 1.00 0.00 H new ATOM 0 HG SER B 439 -11.420 13.686 2.469 1.00 0.00 H new ATOM 368 N TRP B 440 -11.795 17.493 1.319 1.00 0.00 N ATOM 369 CA TRP B 440 -11.335 18.653 2.060 1.00 0.00 C ATOM 370 C TRP B 440 -11.746 19.979 1.423 1.00 0.00 C ATOM 371 O TRP B 440 -11.574 21.033 2.036 1.00 0.00 O ATOM 372 CB TRP B 440 -9.821 18.563 2.252 1.00 0.00 C ATOM 373 CG TRP B 440 -9.053 18.197 1.026 1.00 0.00 C ATOM 374 CD1 TRP B 440 -8.693 16.947 0.668 1.00 0.00 C ATOM 375 CD2 TRP B 440 -8.590 19.066 -0.053 1.00 0.00 C ATOM 376 NE1 TRP B 440 -8.011 16.987 -0.529 1.00 0.00 N ATOM 377 CE2 TRP B 440 -7.913 18.270 -1.017 1.00 0.00 C ATOM 378 CE3 TRP B 440 -8.673 20.448 -0.310 1.00 0.00 C ATOM 379 CZ2 TRP B 440 -7.319 18.818 -2.158 1.00 0.00 C ATOM 380 CZ3 TRP B 440 -8.087 21.007 -1.453 1.00 0.00 C ATOM 381 CH2 TRP B 440 -7.395 20.198 -2.370 1.00 0.00 C ATOM 0 H TRP B 440 -11.120 17.130 0.646 1.00 0.00 H new ATOM 0 HA TRP B 440 -11.826 18.641 3.033 1.00 0.00 H new ATOM 0 HB2 TRP B 440 -9.458 19.524 2.617 1.00 0.00 H new ATOM 0 HB3 TRP B 440 -9.611 17.827 3.028 1.00 0.00 H new ATOM 0 HD1 TRP B 440 -8.907 16.052 1.233 1.00 0.00 H new ATOM 0 HE1 TRP B 440 -7.626 16.166 -0.996 1.00 0.00 H new ATOM 0 HE3 TRP B 440 -9.197 21.087 0.385 1.00 0.00 H new ATOM 0 HZ2 TRP B 440 -6.808 18.183 -2.867 1.00 0.00 H new ATOM 0 HZ3 TRP B 440 -8.168 22.069 -1.631 1.00 0.00 H new ATOM 0 HH2 TRP B 440 -6.924 20.640 -3.235 1.00 0.00 H new ATOM 392 N ARG B 441 -12.292 19.944 0.201 1.00 0.00 N ATOM 393 CA ARG B 441 -12.820 21.141 -0.435 1.00 0.00 C ATOM 394 C ARG B 441 -14.187 21.480 0.145 1.00 0.00 C ATOM 395 O ARG B 441 -14.954 20.580 0.483 1.00 0.00 O ATOM 396 CB ARG B 441 -12.926 20.946 -1.950 1.00 0.00 C ATOM 397 CG ARG B 441 -11.538 20.912 -2.584 1.00 0.00 C ATOM 398 CD ARG B 441 -11.674 20.938 -4.108 1.00 0.00 C ATOM 399 NE ARG B 441 -10.359 20.941 -4.756 1.00 0.00 N ATOM 400 CZ ARG B 441 -9.557 22.010 -4.834 1.00 0.00 C ATOM 401 NH1 ARG B 441 -9.949 23.188 -4.355 1.00 0.00 N ATOM 402 NH2 ARG B 441 -8.357 21.893 -5.394 1.00 0.00 N ATOM 0 H ARG B 441 -12.376 19.097 -0.361 1.00 0.00 H new ATOM 0 HA ARG B 441 -12.135 21.966 -0.241 1.00 0.00 H new ATOM 0 HB2 ARG B 441 -13.454 20.017 -2.167 1.00 0.00 H new ATOM 0 HB3 ARG B 441 -13.512 21.755 -2.386 1.00 0.00 H new ATOM 0 HG2 ARG B 441 -10.951 21.766 -2.246 1.00 0.00 H new ATOM 0 HG3 ARG B 441 -11.005 20.014 -2.271 1.00 0.00 H new ATOM 0 HD2 ARG B 441 -12.244 20.070 -4.440 1.00 0.00 H new ATOM 0 HD3 ARG B 441 -12.234 21.823 -4.411 1.00 0.00 H new ATOM 0 HE ARG B 441 -10.033 20.070 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG B 441 -10.868 23.283 -3.923 1.00 0.00 H new ATOM 0 HH12 ARG B 441 -9.330 23.996 -4.419 1.00 0.00 H new ATOM 0 HH21 ARG B 441 -8.051 20.992 -5.762 1.00 0.00 H new ATOM 0 HH22 ARG B 441 -7.742 22.704 -5.456 1.00 0.00 H new ATOM 416 N ASN B 442 -14.489 22.774 0.252 1.00 0.00 N ATOM 417 CA ASN B 442 -15.800 23.244 0.686 1.00 0.00 C ATOM 418 C ASN B 442 -16.547 23.891 -0.479 1.00 0.00 C ATOM 419 O ASN B 442 -17.720 24.240 -0.348 1.00 0.00 O ATOM 420 CB ASN B 442 -15.640 24.219 1.855 1.00 0.00 C ATOM 421 CG ASN B 442 -15.066 23.530 3.087 1.00 0.00 C ATOM 422 OD1 ASN B 442 -15.227 22.326 3.270 1.00 0.00 O ATOM 423 ND2 ASN B 442 -14.395 24.294 3.942 1.00 0.00 N ATOM 0 H ASN B 442 -13.831 23.524 0.040 1.00 0.00 H new ATOM 0 HA ASN B 442 -16.392 22.394 1.027 1.00 0.00 H new ATOM 0 HB2 ASN B 442 -14.986 25.039 1.558 1.00 0.00 H new ATOM 0 HB3 ASN B 442 -16.608 24.656 2.100 1.00 0.00 H new ATOM 0 HD21 ASN B 442 -13.993 23.884 4.785 1.00 0.00 H new ATOM 0 HD22 ASN B 442 -14.282 25.290 3.756 1.00 0.00 H new ATOM 430 N GLU B 443 -15.864 24.052 -1.619 1.00 0.00 N ATOM 431 CA GLU B 443 -16.444 24.636 -2.820 1.00 0.00 C ATOM 432 C GLU B 443 -15.928 23.910 -4.060 1.00 0.00 C ATOM 433 O GLU B 443 -14.894 23.236 -4.013 1.00 0.00 O ATOM 434 CB GLU B 443 -16.111 26.129 -2.905 1.00 0.00 C ATOM 435 CG GLU B 443 -16.655 26.894 -1.696 1.00 0.00 C ATOM 436 CD GLU B 443 -16.387 28.397 -1.807 1.00 0.00 C ATOM 437 OE1 GLU B 443 -16.907 29.134 -0.940 1.00 0.00 O ATOM 438 OE2 GLU B 443 -15.667 28.795 -2.753 1.00 0.00 O ATOM 0 H GLU B 443 -14.888 23.777 -1.728 1.00 0.00 H new ATOM 0 HA GLU B 443 -17.527 24.525 -2.771 1.00 0.00 H new ATOM 0 HB2 GLU B 443 -15.030 26.259 -2.963 1.00 0.00 H new ATOM 0 HB3 GLU B 443 -16.532 26.545 -3.820 1.00 0.00 H new ATOM 0 HG2 GLU B 443 -17.728 26.721 -1.609 1.00 0.00 H new ATOM 0 HG3 GLU B 443 -16.196 26.509 -0.786 1.00 0.00 H new ATOM 445 N CYS B 444 -16.656 24.050 -5.168 1.00 0.00 N ATOM 446 CA CYS B 444 -16.319 23.397 -6.419 1.00 0.00 C ATOM 447 C CYS B 444 -14.984 23.918 -6.944 1.00 0.00 C ATOM 448 O CYS B 444 -14.629 25.077 -6.723 1.00 0.00 O ATOM 449 CB CYS B 444 -17.439 23.635 -7.428 1.00 0.00 C ATOM 450 SG CYS B 444 -17.050 22.762 -8.964 1.00 0.00 S ATOM 0 H CYS B 444 -17.498 24.623 -5.216 1.00 0.00 H new ATOM 0 HA CYS B 444 -16.215 22.324 -6.257 1.00 0.00 H new ATOM 0 HB2 CYS B 444 -18.389 23.282 -7.025 1.00 0.00 H new ATOM 0 HB3 CYS B 444 -17.551 24.702 -7.620 1.00 0.00 H new ATOM 0 HG CYS B 444 -18.123 22.187 -9.420 1.00 0.00 H new ATOM 455 N ASN B 445 -14.247 23.060 -7.643 1.00 0.00 N ATOM 456 CA ASN B 445 -12.938 23.403 -8.164 1.00 0.00 C ATOM 457 C ASN B 445 -13.053 24.123 -9.512 1.00 0.00 C ATOM 458 O ASN B 445 -12.036 24.499 -10.091 1.00 0.00 O ATOM 459 CB ASN B 445 -12.138 22.111 -8.327 1.00 0.00 C ATOM 460 CG ASN B 445 -10.652 22.320 -8.081 1.00 0.00 C ATOM 461 OD1 ASN B 445 -10.212 23.410 -7.723 1.00 0.00 O ATOM 462 ND2 ASN B 445 -9.873 21.261 -8.269 1.00 0.00 N ATOM 0 H ASN B 445 -14.545 22.109 -7.861 1.00 0.00 H new ATOM 0 HA ASN B 445 -12.436 24.079 -7.472 1.00 0.00 H new ATOM 0 HB2 ASN B 445 -12.517 21.361 -7.633 1.00 0.00 H new ATOM 0 HB3 ASN B 445 -12.286 21.718 -9.333 1.00 0.00 H new ATOM 0 HD21 ASN B 445 -8.867 21.334 -8.116 1.00 0.00 H new ATOM 0 HD22 ASN B 445 -10.280 20.375 -8.567 1.00 0.00 H new ATOM 469 N GLN B 446 -14.277 24.317 -10.018 1.00 0.00 N ATOM 470 CA GLN B 446 -14.465 24.825 -11.374 1.00 0.00 C ATOM 471 C GLN B 446 -15.543 25.901 -11.448 1.00 0.00 C ATOM 472 O GLN B 446 -15.426 26.837 -12.240 1.00 0.00 O ATOM 473 CB GLN B 446 -14.838 23.660 -12.288 1.00 0.00 C ATOM 474 CG GLN B 446 -13.797 22.544 -12.187 1.00 0.00 C ATOM 475 CD GLN B 446 -13.809 21.631 -13.411 1.00 0.00 C ATOM 476 OE1 GLN B 446 -14.614 21.802 -14.326 1.00 0.00 O ATOM 477 NE2 GLN B 446 -12.912 20.649 -13.433 1.00 0.00 N ATOM 0 H GLN B 446 -15.142 24.131 -9.511 1.00 0.00 H new ATOM 0 HA GLN B 446 -13.530 25.286 -11.694 1.00 0.00 H new ATOM 0 HB2 GLN B 446 -15.820 23.275 -12.013 1.00 0.00 H new ATOM 0 HB3 GLN B 446 -14.908 24.007 -13.319 1.00 0.00 H new ATOM 0 HG2 GLN B 446 -12.806 22.983 -12.073 1.00 0.00 H new ATOM 0 HG3 GLN B 446 -13.988 21.952 -11.292 1.00 0.00 H new ATOM 0 HE21 GLN B 446 -12.260 20.537 -12.657 1.00 0.00 H new ATOM 0 HE22 GLN B 446 -12.877 20.008 -14.226 1.00 0.00 H new ATOM 486 N CYS B 447 -16.589 25.778 -10.630 1.00 0.00 N ATOM 487 CA CYS B 447 -17.695 26.729 -10.619 1.00 0.00 C ATOM 488 C CYS B 447 -17.911 27.335 -9.229 1.00 0.00 C ATOM 489 O CYS B 447 -18.840 28.116 -9.030 1.00 0.00 O ATOM 490 CB CYS B 447 -18.959 26.046 -11.142 1.00 0.00 C ATOM 491 SG CYS B 447 -19.381 24.671 -10.044 1.00 0.00 S ATOM 0 H CYS B 447 -16.691 25.017 -9.959 1.00 0.00 H new ATOM 0 HA CYS B 447 -17.447 27.560 -11.279 1.00 0.00 H new ATOM 0 HB2 CYS B 447 -19.782 26.759 -11.186 1.00 0.00 H new ATOM 0 HB3 CYS B 447 -18.798 25.682 -12.157 1.00 0.00 H new ATOM 0 HG CYS B 447 -18.291 24.143 -9.572 1.00 0.00 H new ATOM 496 N LYS B 448 -17.046 26.971 -8.271 1.00 0.00 N ATOM 497 CA LYS B 448 -17.050 27.521 -6.919 1.00 0.00 C ATOM 498 C LYS B 448 -18.374 27.293 -6.185 1.00 0.00 C ATOM 499 O LYS B 448 -18.630 27.941 -5.169 1.00 0.00 O ATOM 500 CB LYS B 448 -16.678 29.010 -6.954 1.00 0.00 C ATOM 501 CG LYS B 448 -15.349 29.267 -7.683 1.00 0.00 C ATOM 502 CD LYS B 448 -14.185 28.479 -7.072 1.00 0.00 C ATOM 503 CE LYS B 448 -14.082 28.696 -5.562 1.00 0.00 C ATOM 504 NZ LYS B 448 -13.836 30.112 -5.232 1.00 0.00 N ATOM 0 H LYS B 448 -16.315 26.275 -8.422 1.00 0.00 H new ATOM 0 HA LYS B 448 -16.296 26.980 -6.347 1.00 0.00 H new ATOM 0 HB2 LYS B 448 -17.473 29.569 -7.447 1.00 0.00 H new ATOM 0 HB3 LYS B 448 -16.608 29.388 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS B 448 -15.456 28.996 -8.733 1.00 0.00 H new ATOM 0 HG3 LYS B 448 -15.120 30.332 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS B 448 -14.317 27.417 -7.278 1.00 0.00 H new ATOM 0 HD3 LYS B 448 -13.252 28.782 -7.547 1.00 0.00 H new ATOM 0 HE2 LYS B 448 -15.003 28.365 -5.083 1.00 0.00 H new ATOM 0 HE3 LYS B 448 -13.275 28.083 -5.160 1.00 0.00 H new ATOM 0 HZ1 LYS B 448 -13.671 30.207 -4.210 1.00 0.00 H new ATOM 0 HZ2 LYS B 448 -13.000 30.449 -5.750 1.00 0.00 H new ATOM 0 HZ3 LYS B 448 -14.664 30.680 -5.503 1.00 0.00 H new ATOM 518 N ALA B 449 -19.222 26.385 -6.680 1.00 0.00 N ATOM 519 CA ALA B 449 -20.473 26.069 -6.006 1.00 0.00 C ATOM 520 C ALA B 449 -20.166 25.428 -4.651 1.00 0.00 C ATOM 521 O ALA B 449 -19.248 24.618 -4.551 1.00 0.00 O ATOM 522 CB ALA B 449 -21.304 25.132 -6.881 1.00 0.00 C ATOM 0 H ALA B 449 -19.061 25.862 -7.541 1.00 0.00 H new ATOM 0 HA ALA B 449 -21.049 26.979 -5.838 1.00 0.00 H new ATOM 0 HB1 ALA B 449 -22.240 24.896 -6.375 1.00 0.00 H new ATOM 0 HB2 ALA B 449 -21.518 25.618 -7.833 1.00 0.00 H new ATOM 0 HB3 ALA B 449 -20.747 24.212 -7.060 1.00 0.00 H new ATOM 528 N PRO B 450 -20.923 25.775 -3.603 1.00 0.00 N ATOM 529 CA PRO B 450 -20.678 25.282 -2.261 1.00 0.00 C ATOM 530 C PRO B 450 -21.026 23.801 -2.143 1.00 0.00 C ATOM 531 O PRO B 450 -21.922 23.311 -2.832 1.00 0.00 O ATOM 532 CB PRO B 450 -21.564 26.129 -1.349 1.00 0.00 C ATOM 533 CG PRO B 450 -22.702 26.581 -2.263 1.00 0.00 C ATOM 534 CD PRO B 450 -22.052 26.678 -3.640 1.00 0.00 C ATOM 0 HA PRO B 450 -19.625 25.364 -1.991 1.00 0.00 H new ATOM 0 HB2 PRO B 450 -21.936 25.551 -0.503 1.00 0.00 H new ATOM 0 HB3 PRO B 450 -21.019 26.979 -0.939 1.00 0.00 H new ATOM 0 HG2 PRO B 450 -23.525 25.866 -2.259 1.00 0.00 H new ATOM 0 HG3 PRO B 450 -23.112 27.540 -1.946 1.00 0.00 H new ATOM 0 HD2 PRO B 450 -22.754 26.396 -4.425 1.00 0.00 H new ATOM 0 HD3 PRO B 450 -21.731 27.698 -3.851 1.00 0.00 H new ATOM 542 N LYS B 451 -20.313 23.088 -1.270 1.00 0.00 N ATOM 543 CA LYS B 451 -20.604 21.689 -0.971 1.00 0.00 C ATOM 544 C LYS B 451 -21.946 21.569 -0.234 1.00 0.00 C ATOM 545 O LYS B 451 -22.821 20.844 -0.705 1.00 0.00 O ATOM 546 CB LYS B 451 -19.440 21.079 -0.180 1.00 0.00 C ATOM 547 CG LYS B 451 -19.745 19.654 0.287 1.00 0.00 C ATOM 548 CD LYS B 451 -19.023 19.354 1.601 1.00 0.00 C ATOM 549 CE LYS B 451 -17.546 19.724 1.490 1.00 0.00 C ATOM 550 NZ LYS B 451 -16.815 19.408 2.733 1.00 0.00 N ATOM 0 H LYS B 451 -19.519 23.465 -0.752 1.00 0.00 H new ATOM 0 HA LYS B 451 -20.703 21.124 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS B 451 -18.544 21.072 -0.801 1.00 0.00 H new ATOM 0 HB3 LYS B 451 -19.223 21.705 0.686 1.00 0.00 H new ATOM 0 HG2 LYS B 451 -20.820 19.531 0.420 1.00 0.00 H new ATOM 0 HG3 LYS B 451 -19.434 18.941 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS B 451 -19.485 19.914 2.414 1.00 0.00 H new ATOM 0 HD3 LYS B 451 -19.123 18.296 1.845 1.00 0.00 H new ATOM 0 HE2 LYS B 451 -17.097 19.186 0.655 1.00 0.00 H new ATOM 0 HE3 LYS B 451 -17.452 20.788 1.271 1.00 0.00 H new ATOM 0 HZ1 LYS B 451 -16.250 20.232 3.022 1.00 0.00 H new ATOM 0 HZ2 LYS B 451 -17.494 19.173 3.485 1.00 0.00 H new ATOM 0 HZ3 LYS B 451 -16.186 18.597 2.569 1.00 0.00 H new ATOM 564 N PRO B 452 -22.127 22.262 0.905 1.00 0.00 N ATOM 565 CA PRO B 452 -23.413 22.341 1.582 1.00 0.00 C ATOM 566 C PRO B 452 -24.410 23.146 0.749 1.00 0.00 C ATOM 567 O PRO B 452 -24.034 23.804 -0.220 1.00 0.00 O ATOM 568 CB PRO B 452 -23.133 23.031 2.922 1.00 0.00 C ATOM 569 CG PRO B 452 -21.868 23.848 2.653 1.00 0.00 C ATOM 570 CD PRO B 452 -21.113 23.011 1.626 1.00 0.00 C ATOM 0 HA PRO B 452 -23.855 21.355 1.727 1.00 0.00 H new ATOM 0 HB2 PRO B 452 -23.964 23.668 3.226 1.00 0.00 H new ATOM 0 HB3 PRO B 452 -22.979 22.306 3.721 1.00 0.00 H new ATOM 0 HG2 PRO B 452 -22.105 24.839 2.266 1.00 0.00 H new ATOM 0 HG3 PRO B 452 -21.283 23.992 3.561 1.00 0.00 H new ATOM 0 HD2 PRO B 452 -20.540 23.645 0.949 1.00 0.00 H new ATOM 0 HD3 PRO B 452 -20.404 22.341 2.112 1.00 0.00 H new