USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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: A 459 CYS SG : rot 90:sc= -0.183 USER MOD Set 1.2: A 462 CYS SG : rot -44:sc= 0.35 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.256 K(o=-0.09,f=-4.6!) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= -0.0946 X(o=-0.095,f=-0.0092) USER MOD Single : A 464 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0638) USER MOD Single : A 469 ASN : amide:sc= -0.282 X(o=-0.28,f=-0.12) USER MOD Single : A 470 SER OG : rot 180:sc= 0.0472 USER MOD Single : A 471 HIS : no HD1:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 476 GLN : amide:sc= -0.669 K(o=-0.67,f=-4!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.038 -5.185 -2.820 1.00 0.00 N ATOM 125 CA PRO A 456 -12.393 -3.869 -2.829 1.00 0.00 C ATOM 126 C PRO A 456 -10.872 -3.970 -2.872 1.00 0.00 C ATOM 127 O PRO A 456 -10.299 -5.012 -2.552 1.00 0.00 O ATOM 128 CB PRO A 456 -12.850 -3.241 -1.510 1.00 0.00 C ATOM 129 CG PRO A 456 -13.153 -4.399 -0.623 1.00 0.00 C ATOM 130 CD PRO A 456 -13.670 -5.486 -1.524 1.00 0.00 C ATOM 0 HA PRO A 456 -12.665 -3.288 -3.710 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.072 -2.608 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.729 -2.613 -1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.261 -4.726 -0.089 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -13.894 -4.131 0.130 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.391 -6.475 -1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.758 -5.467 -1.593 1.00 0.00 H new ATOM 138 N TYR A 457 -10.222 -2.880 -3.267 1.00 0.00 N ATOM 139 CA TYR A 457 -8.767 -2.847 -3.353 1.00 0.00 C ATOM 140 C TYR A 457 -8.149 -2.518 -1.998 1.00 0.00 C ATOM 141 O TYR A 457 -8.398 -1.455 -1.429 1.00 0.00 O ATOM 142 CB TYR A 457 -8.321 -1.818 -4.393 1.00 0.00 C ATOM 143 CG TYR A 457 -8.742 -2.161 -5.804 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.070 -2.052 -6.199 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.814 -2.596 -6.742 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.460 -2.365 -7.487 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.195 -2.909 -8.032 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.519 -2.793 -8.400 1.00 0.00 C ATOM 149 OH TYR A 457 -9.903 -3.105 -9.684 1.00 0.00 O ATOM 0 H TYR A 457 -10.680 -2.008 -3.532 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.423 -3.835 -3.658 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.731 -0.844 -4.127 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.235 -1.727 -4.359 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.810 -1.717 -5.487 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.777 -2.691 -6.457 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.496 -2.275 -7.777 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.460 -3.243 -8.749 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.120 -3.388 -10.200 1.00 0.00 H new ATOM 159 N LYS A 458 -7.339 -3.438 -1.486 1.00 0.00 N ATOM 160 CA LYS A 458 -6.681 -3.248 -0.198 1.00 0.00 C ATOM 161 C LYS A 458 -5.233 -2.807 -0.387 1.00 0.00 C ATOM 162 O LYS A 458 -4.403 -3.564 -0.890 1.00 0.00 O ATOM 163 CB LYS A 458 -6.729 -4.542 0.618 1.00 0.00 C ATOM 164 CG LYS A 458 -6.098 -4.417 1.994 1.00 0.00 C ATOM 165 CD LYS A 458 -5.549 -5.747 2.479 1.00 0.00 C ATOM 166 CE LYS A 458 -4.908 -5.618 3.853 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.897 -5.818 4.948 1.00 0.00 N ATOM 0 H LYS A 458 -7.122 -4.324 -1.943 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.213 -2.465 0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.768 -4.852 0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.219 -5.330 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.295 -3.681 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.839 -4.048 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.354 -6.481 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -4.813 -6.120 1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.106 -6.350 3.950 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.453 -4.632 3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.421 -5.722 5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.649 -5.104 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -6.313 -6.768 4.871 1.00 0.00 H new ATOM 181 N CYS A 459 -4.937 -1.577 0.021 1.00 0.00 N ATOM 182 CA CYS A 459 -3.589 -1.035 -0.102 1.00 0.00 C ATOM 183 C CYS A 459 -2.579 -1.918 0.624 1.00 0.00 C ATOM 184 O CYS A 459 -2.687 -2.140 1.831 1.00 0.00 O ATOM 185 CB CYS A 459 -3.536 0.388 0.459 1.00 0.00 C ATOM 186 SG CYS A 459 -2.069 1.336 -0.056 1.00 0.00 S ATOM 0 H CYS A 459 -5.612 -0.937 0.439 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.329 -1.011 -1.160 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.431 0.925 0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.560 0.339 1.548 1.00 0.00 H new ATOM 0 HG CYS A 459 -2.328 1.970 -1.161 1.00 0.00 H new ATOM 191 N HIS A 460 -1.596 -2.418 -0.119 1.00 0.00 N ATOM 192 CA HIS A 460 -0.566 -3.277 0.455 1.00 0.00 C ATOM 193 C HIS A 460 0.564 -2.444 1.052 1.00 0.00 C ATOM 194 O HIS A 460 1.566 -2.985 1.520 1.00 0.00 O ATOM 195 CB HIS A 460 -0.010 -4.222 -0.610 1.00 0.00 C ATOM 196 CG HIS A 460 -0.899 -5.393 -0.895 1.00 0.00 C ATOM 197 ND1 HIS A 460 -0.678 -6.271 -1.936 1.00 0.00 N ATOM 198 CD2 HIS A 460 -2.016 -5.830 -0.267 1.00 0.00 C ATOM 199 CE1 HIS A 460 -1.622 -7.195 -1.936 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.446 -6.951 -0.934 1.00 0.00 N ATOM 0 H HIS A 460 -1.491 -2.243 -1.118 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.020 -3.866 1.252 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.148 -3.663 -1.533 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.965 -4.587 -0.287 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -2.482 -5.381 0.597 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -1.706 -8.012 -2.637 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -3.268 -7.505 -0.694 1.00 0.00 H new ATOM 208 N GLU A 461 0.396 -1.125 1.032 1.00 0.00 N ATOM 209 CA GLU A 461 1.403 -0.219 1.571 1.00 0.00 C ATOM 210 C GLU A 461 1.149 0.060 3.050 1.00 0.00 C ATOM 211 O GLU A 461 2.073 0.041 3.864 1.00 0.00 O ATOM 212 CB GLU A 461 1.410 1.096 0.787 1.00 0.00 C ATOM 213 CG GLU A 461 1.481 0.906 -0.719 1.00 0.00 C ATOM 214 CD GLU A 461 2.746 0.195 -1.158 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.840 0.602 -0.715 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.641 -0.769 -1.945 1.00 0.00 O ATOM 0 H GLU A 461 -0.427 -0.661 0.649 1.00 0.00 H new ATOM 0 HA GLU A 461 2.377 -0.699 1.471 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.510 1.660 1.032 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.260 1.697 1.109 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.614 0.335 -1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.427 1.879 -1.207 1.00 0.00 H new ATOM 223 N CYS A 462 -0.109 0.318 3.389 1.00 0.00 N ATOM 224 CA CYS A 462 -0.486 0.602 4.769 1.00 0.00 C ATOM 225 C CYS A 462 -1.545 -0.383 5.257 1.00 0.00 C ATOM 226 O CYS A 462 -1.555 -0.771 6.424 1.00 0.00 O ATOM 227 CB CYS A 462 -1.011 2.034 4.892 1.00 0.00 C ATOM 228 SG CYS A 462 -2.363 2.432 3.738 1.00 0.00 S ATOM 0 H CYS A 462 -0.885 0.336 2.727 1.00 0.00 H new ATOM 0 HA CYS A 462 0.402 0.493 5.392 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.359 2.196 5.912 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.187 2.727 4.723 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.076 1.969 2.558 1.00 0.00 H new ATOM 233 N GLY A 463 -2.434 -0.783 4.353 1.00 0.00 N ATOM 234 CA GLY A 463 -3.484 -1.719 4.710 1.00 0.00 C ATOM 235 C GLY A 463 -4.861 -1.087 4.673 1.00 0.00 C ATOM 236 O GLY A 463 -5.792 -1.569 5.319 1.00 0.00 O ATOM 0 H GLY A 463 -2.446 -0.476 3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.458 -2.567 4.026 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.294 -2.110 5.710 1.00 0.00 H new ATOM 240 N LYS A 464 -4.993 -0.004 3.915 1.00 0.00 N ATOM 241 CA LYS A 464 -6.266 0.697 3.795 1.00 0.00 C ATOM 242 C LYS A 464 -7.078 0.153 2.624 1.00 0.00 C ATOM 243 O LYS A 464 -6.595 0.097 1.493 1.00 0.00 O ATOM 244 CB LYS A 464 -6.031 2.198 3.613 1.00 0.00 C ATOM 245 CG LYS A 464 -5.902 2.957 4.923 1.00 0.00 C ATOM 246 CD LYS A 464 -6.277 4.420 4.758 1.00 0.00 C ATOM 247 CE LYS A 464 -6.796 5.012 6.060 1.00 0.00 C ATOM 248 NZ LYS A 464 -8.176 4.547 6.369 1.00 0.00 N ATOM 0 H LYS A 464 -4.233 0.408 3.374 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.830 0.533 4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.125 2.347 3.026 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.856 2.619 3.038 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.544 2.498 5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.878 2.882 5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.407 4.984 4.422 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -7.038 4.517 3.984 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -6.128 4.736 6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.786 6.100 5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -8.583 5.141 7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -8.765 4.617 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -8.146 3.558 6.689 1.00 0.00 H new ATOM 262 N VAL A 465 -8.315 -0.246 2.902 1.00 0.00 N ATOM 263 CA VAL A 465 -9.195 -0.782 1.871 1.00 0.00 C ATOM 264 C VAL A 465 -10.037 0.320 1.238 1.00 0.00 C ATOM 265 O VAL A 465 -10.398 1.296 1.897 1.00 0.00 O ATOM 266 CB VAL A 465 -10.131 -1.865 2.440 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.927 -2.524 1.323 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.336 -2.900 3.221 1.00 0.00 C ATOM 0 H VAL A 465 -8.730 -0.208 3.833 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.555 -1.228 1.110 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.834 -1.389 3.123 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.583 -3.286 1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.527 -1.772 0.811 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.242 -2.987 0.612 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.013 -3.657 3.616 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.608 -3.373 2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.816 -2.413 4.046 1.00 0.00 H new ATOM 278 N PHE A 466 -10.347 0.158 -0.044 1.00 0.00 N ATOM 279 CA PHE A 466 -11.146 1.140 -0.767 1.00 0.00 C ATOM 280 C PHE A 466 -12.188 0.453 -1.646 1.00 0.00 C ATOM 281 O PHE A 466 -11.886 -0.518 -2.340 1.00 0.00 O ATOM 282 CB PHE A 466 -10.245 2.030 -1.625 1.00 0.00 C ATOM 283 CG PHE A 466 -9.230 2.800 -0.830 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.580 3.980 -0.193 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.927 2.344 -0.719 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.647 4.690 0.539 1.00 0.00 C ATOM 287 CE2 PHE A 466 -6.990 3.050 0.012 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.351 4.224 0.642 1.00 0.00 C ATOM 0 H PHE A 466 -10.057 -0.644 -0.603 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.665 1.759 -0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.727 1.410 -2.357 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.866 2.731 -2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.592 4.349 -0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.640 1.426 -1.209 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -8.931 5.609 1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -5.977 2.684 0.090 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.621 4.777 1.214 1.00 0.00 H new ATOM 298 N ARG A 467 -13.414 0.964 -1.609 1.00 0.00 N ATOM 299 CA ARG A 467 -14.501 0.399 -2.400 1.00 0.00 C ATOM 300 C ARG A 467 -14.107 0.298 -3.871 1.00 0.00 C ATOM 301 O ARG A 467 -14.036 -0.796 -4.431 1.00 0.00 O ATOM 302 CB ARG A 467 -15.762 1.253 -2.256 1.00 0.00 C ATOM 303 CG ARG A 467 -16.400 1.170 -0.879 1.00 0.00 C ATOM 304 CD ARG A 467 -17.625 2.065 -0.778 1.00 0.00 C ATOM 305 NE ARG A 467 -18.096 2.195 0.598 1.00 0.00 N ATOM 306 CZ ARG A 467 -18.813 1.266 1.221 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.140 0.145 0.593 1.00 0.00 N ATOM 308 NH2 ARG A 467 -19.204 1.458 2.474 1.00 0.00 N ATOM 0 H ARG A 467 -13.680 1.768 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.706 -0.604 -2.027 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.513 2.292 -2.470 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.490 0.940 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.683 0.139 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -15.672 1.461 -0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -17.386 3.052 -1.174 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.424 1.657 -1.398 1.00 0.00 H new ATOM 0 HE ARG A 467 -17.862 3.046 1.109 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -18.841 -0.006 -0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -19.690 -0.567 1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -18.954 2.319 2.960 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -19.754 0.744 2.952 1.00 0.00 H new ATOM 322 N ARG A 468 -13.853 1.446 -4.490 1.00 0.00 N ATOM 323 CA ARG A 468 -13.468 1.487 -5.896 1.00 0.00 C ATOM 324 C ARG A 468 -11.951 1.562 -6.043 1.00 0.00 C ATOM 325 O ARG A 468 -11.232 1.750 -5.063 1.00 0.00 O ATOM 326 CB ARG A 468 -14.119 2.685 -6.590 1.00 0.00 C ATOM 327 CG ARG A 468 -15.608 2.510 -6.838 1.00 0.00 C ATOM 328 CD ARG A 468 -16.416 2.753 -5.573 1.00 0.00 C ATOM 329 NE ARG A 468 -17.802 3.108 -5.869 1.00 0.00 N ATOM 330 CZ ARG A 468 -18.715 2.232 -6.272 1.00 0.00 C ATOM 331 NH1 ARG A 468 -18.391 0.956 -6.428 1.00 0.00 N ATOM 332 NH2 ARG A 468 -19.955 2.632 -6.521 1.00 0.00 N ATOM 0 H ARG A 468 -13.907 2.360 -4.040 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.816 0.569 -6.369 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.963 3.576 -5.981 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.619 2.858 -7.543 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.932 3.201 -7.616 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.801 1.502 -7.206 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -16.396 1.857 -4.952 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.953 3.552 -4.995 1.00 0.00 H new ATOM 0 HE ARG A 468 -18.084 4.082 -5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.438 0.645 -6.238 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -19.094 0.285 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -20.208 3.613 -6.403 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -20.656 1.958 -6.831 1.00 0.00 H new ATOM 346 N ASN A 469 -11.473 1.414 -7.274 1.00 0.00 N ATOM 347 CA ASN A 469 -10.042 1.464 -7.549 1.00 0.00 C ATOM 348 C ASN A 469 -9.546 2.906 -7.589 1.00 0.00 C ATOM 349 O ASN A 469 -8.395 3.187 -7.255 1.00 0.00 O ATOM 350 CB ASN A 469 -9.731 0.769 -8.876 1.00 0.00 C ATOM 351 CG ASN A 469 -10.007 1.659 -10.073 1.00 0.00 C ATOM 352 OD1 ASN A 469 -9.092 2.255 -10.641 1.00 0.00 O ATOM 353 ND2 ASN A 469 -11.274 1.753 -10.460 1.00 0.00 N ATOM 0 H ASN A 469 -12.056 1.259 -8.097 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.525 0.942 -6.744 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.685 0.464 -8.887 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.328 -0.139 -8.956 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.521 2.338 -11.258 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -12.000 1.241 -9.959 1.00 0.00 H new ATOM 360 N SER A 470 -10.423 3.817 -7.999 1.00 0.00 N ATOM 361 CA SER A 470 -10.073 5.230 -8.086 1.00 0.00 C ATOM 362 C SER A 470 -9.615 5.760 -6.731 1.00 0.00 C ATOM 363 O SER A 470 -8.631 6.496 -6.640 1.00 0.00 O ATOM 364 CB SER A 470 -11.269 6.043 -8.586 1.00 0.00 C ATOM 365 OG SER A 470 -12.492 5.448 -8.187 1.00 0.00 O ATOM 0 H SER A 470 -11.381 3.602 -8.276 1.00 0.00 H new ATOM 0 HA SER A 470 -9.251 5.333 -8.794 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.211 7.059 -8.196 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.234 6.116 -9.673 1.00 0.00 H new ATOM 0 HG SER A 470 -13.241 5.987 -8.517 1.00 0.00 H new ATOM 371 N HIS A 471 -10.335 5.382 -5.679 1.00 0.00 N ATOM 372 CA HIS A 471 -10.002 5.818 -4.328 1.00 0.00 C ATOM 373 C HIS A 471 -8.590 5.381 -3.948 1.00 0.00 C ATOM 374 O HIS A 471 -7.934 6.016 -3.122 1.00 0.00 O ATOM 375 CB HIS A 471 -11.010 5.256 -3.325 1.00 0.00 C ATOM 376 CG HIS A 471 -12.329 5.965 -3.341 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.499 5.368 -3.760 1.00 0.00 N ATOM 378 CD2 HIS A 471 -12.660 7.228 -2.983 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.492 6.233 -3.662 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.010 7.370 -3.192 1.00 0.00 N ATOM 0 H HIS A 471 -11.153 4.775 -5.737 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.045 6.907 -4.303 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.172 4.199 -3.538 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.586 5.317 -2.323 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -11.988 7.983 -2.604 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.523 6.043 -3.922 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -14.552 8.215 -3.014 1.00 0.00 H new ATOM 388 N LEU A 472 -8.130 4.293 -4.555 1.00 0.00 N ATOM 389 CA LEU A 472 -6.796 3.769 -4.279 1.00 0.00 C ATOM 390 C LEU A 472 -5.744 4.497 -5.110 1.00 0.00 C ATOM 391 O LEU A 472 -4.633 4.745 -4.642 1.00 0.00 O ATOM 392 CB LEU A 472 -6.745 2.269 -4.572 1.00 0.00 C ATOM 393 CG LEU A 472 -5.433 1.563 -4.229 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.402 1.179 -2.758 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.243 0.334 -5.107 1.00 0.00 C ATOM 0 H LEU A 472 -8.660 3.756 -5.241 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.578 3.934 -3.224 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.550 1.784 -4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -6.949 2.119 -5.632 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.611 2.253 -4.421 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.461 0.678 -2.533 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.491 2.076 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.232 0.507 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.304 -0.156 -4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.069 -0.358 -4.947 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.219 0.635 -6.154 1.00 0.00 H new ATOM 407 N ALA A 473 -6.103 4.839 -6.343 1.00 0.00 N ATOM 408 CA ALA A 473 -5.191 5.542 -7.237 1.00 0.00 C ATOM 409 C ALA A 473 -4.662 6.817 -6.589 1.00 0.00 C ATOM 410 O ALA A 473 -3.452 7.036 -6.526 1.00 0.00 O ATOM 411 CB ALA A 473 -5.885 5.865 -8.552 1.00 0.00 C ATOM 0 H ALA A 473 -7.019 4.641 -6.746 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.342 4.888 -7.438 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.192 6.390 -9.210 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.208 4.940 -9.029 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.752 6.497 -8.360 1.00 0.00 H new ATOM 417 N ARG A 474 -5.575 7.655 -6.109 1.00 0.00 N ATOM 418 CA ARG A 474 -5.200 8.909 -5.468 1.00 0.00 C ATOM 419 C ARG A 474 -4.553 8.653 -4.110 1.00 0.00 C ATOM 420 O ARG A 474 -3.752 9.456 -3.630 1.00 0.00 O ATOM 421 CB ARG A 474 -6.426 9.807 -5.299 1.00 0.00 C ATOM 422 CG ARG A 474 -6.947 10.379 -6.607 1.00 0.00 C ATOM 423 CD ARG A 474 -7.694 11.685 -6.386 1.00 0.00 C ATOM 424 NE ARG A 474 -8.410 12.115 -7.584 1.00 0.00 N ATOM 425 CZ ARG A 474 -9.581 11.613 -7.960 1.00 0.00 C ATOM 426 NH1 ARG A 474 -10.165 10.669 -7.235 1.00 0.00 N ATOM 427 NH2 ARG A 474 -10.171 12.057 -9.063 1.00 0.00 N ATOM 0 H ARG A 474 -6.580 7.488 -6.152 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.475 9.412 -6.108 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.221 9.236 -4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.175 10.628 -4.628 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.114 10.546 -7.290 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.609 9.656 -7.083 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -8.401 11.564 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -6.988 12.460 -6.087 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.988 12.840 -8.164 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -9.715 10.326 -6.386 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -11.064 10.285 -7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -9.725 12.784 -9.622 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -11.070 11.671 -9.351 1.00 0.00 H new ATOM 441 N HIS A 475 -4.906 7.528 -3.494 1.00 0.00 N ATOM 442 CA HIS A 475 -4.360 7.166 -2.191 1.00 0.00 C ATOM 443 C HIS A 475 -2.876 6.827 -2.299 1.00 0.00 C ATOM 444 O HIS A 475 -2.083 7.188 -1.430 1.00 0.00 O ATOM 445 CB HIS A 475 -5.125 5.979 -1.606 1.00 0.00 C ATOM 446 CG HIS A 475 -4.512 5.429 -0.355 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.504 6.114 0.842 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.886 4.253 -0.118 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.898 5.382 1.761 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.514 4.248 1.203 1.00 0.00 N ATOM 0 H HIS A 475 -5.567 6.852 -3.877 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.471 8.023 -1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.149 6.286 -1.394 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.178 5.187 -2.353 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.712 3.465 -0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.743 5.663 2.792 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.021 3.491 1.677 1.00 0.00 H new ATOM 458 N GLN A 476 -2.509 6.131 -3.371 1.00 0.00 N ATOM 459 CA GLN A 476 -1.121 5.742 -3.590 1.00 0.00 C ATOM 460 C GLN A 476 -0.205 6.961 -3.574 1.00 0.00 C ATOM 461 O GLN A 476 0.983 6.854 -3.268 1.00 0.00 O ATOM 462 CB GLN A 476 -0.981 5.002 -4.922 1.00 0.00 C ATOM 463 CG GLN A 476 -1.311 3.521 -4.833 1.00 0.00 C ATOM 464 CD GLN A 476 -0.292 2.744 -4.022 1.00 0.00 C ATOM 465 OE1 GLN A 476 0.583 3.327 -3.381 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.401 1.421 -4.047 1.00 0.00 N ATOM 0 H GLN A 476 -3.153 5.825 -4.100 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.824 5.077 -2.779 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.636 5.468 -5.658 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.040 5.117 -5.286 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -2.297 3.399 -4.384 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -1.364 3.103 -5.838 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.142 0.981 -4.592 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.256 0.845 -3.521 1.00 0.00 H new ATOM 475 N LEU A 477 -0.765 8.120 -3.904 1.00 0.00 N ATOM 476 CA LEU A 477 0.001 9.361 -3.927 1.00 0.00 C ATOM 477 C LEU A 477 0.695 9.598 -2.590 1.00 0.00 C ATOM 478 O LEU A 477 1.805 10.128 -2.540 1.00 0.00 O ATOM 479 CB LEU A 477 -0.913 10.542 -4.257 1.00 0.00 C ATOM 480 CG LEU A 477 -1.681 10.448 -5.576 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.481 11.719 -5.820 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.726 10.187 -6.732 1.00 0.00 C ATOM 0 H LEU A 477 -1.747 8.226 -4.159 1.00 0.00 H new ATOM 0 HA LEU A 477 0.764 9.273 -4.700 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.634 10.655 -3.447 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.309 11.449 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.377 9.612 -5.510 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.021 11.634 -6.763 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.192 11.863 -5.007 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.804 12.572 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.290 10.123 -7.663 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.005 11.002 -6.800 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.198 9.249 -6.563 1.00 0.00 H new ATOM 494 N ILE A 478 0.034 9.200 -1.508 1.00 0.00 N ATOM 495 CA ILE A 478 0.588 9.366 -0.170 1.00 0.00 C ATOM 496 C ILE A 478 1.836 8.511 0.018 1.00 0.00 C ATOM 497 O ILE A 478 2.698 8.824 0.840 1.00 0.00 O ATOM 498 CB ILE A 478 -0.441 8.999 0.915 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.034 9.605 2.260 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.575 7.488 1.028 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.128 9.549 3.303 1.00 0.00 C ATOM 0 H ILE A 478 -0.886 8.760 -1.532 1.00 0.00 H new ATOM 0 HA ILE A 478 0.853 10.418 -0.066 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.410 9.410 0.631 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.843 9.078 2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.259 10.644 2.108 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.306 7.244 1.799 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.905 7.080 0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.390 7.056 1.293 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.770 9.996 4.230 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.998 10.100 2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.405 8.511 3.484 1.00 0.00 H new