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 -140:sc= -0.178 USER MOD Set 1.2: A 462 CYS SG : rot 180:sc= 0.361 USER MOD Set 1.3: A 475 HIS : no HD1:sc= 0.419 K(o=0.43,f=-3.9!) USER MOD Set 1.4: A 476 GLN : amide:sc= -0.175 K(o=0.43,f=-0.45) 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= -0.463 X(o=-0.46,f=-0.009) USER MOD Single : A 464 LYS NZ :NH3+ -166:sc=-0.00427 (180deg=-0.0998) USER MOD Single : A 469 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.298 -5.006 -2.653 1.00 0.00 N ATOM 125 CA PRO A 456 -12.614 -3.709 -2.646 1.00 0.00 C ATOM 126 C PRO A 456 -11.096 -3.855 -2.603 1.00 0.00 C ATOM 127 O PRO A 456 -10.571 -4.804 -2.020 1.00 0.00 O ATOM 128 CB PRO A 456 -13.123 -3.045 -1.365 1.00 0.00 C ATOM 129 CG PRO A 456 -13.510 -4.179 -0.479 1.00 0.00 C ATOM 130 CD PRO A 456 -14.010 -5.265 -1.390 1.00 0.00 C ATOM 0 HA PRO A 456 -12.820 -3.135 -3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.351 -2.429 -0.905 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.973 -2.393 -1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.659 -4.523 0.108 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.283 -3.876 0.228 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.783 -6.256 -0.997 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.091 -5.214 -1.520 1.00 0.00 H new ATOM 138 N TYR A 457 -10.398 -2.911 -3.224 1.00 0.00 N ATOM 139 CA TYR A 457 -8.941 -2.937 -3.258 1.00 0.00 C ATOM 140 C TYR A 457 -8.358 -2.631 -1.882 1.00 0.00 C ATOM 141 O TYR A 457 -8.813 -1.719 -1.190 1.00 0.00 O ATOM 142 CB TYR A 457 -8.416 -1.928 -4.282 1.00 0.00 C ATOM 143 CG TYR A 457 -8.703 -2.315 -5.715 1.00 0.00 C ATOM 144 CD1 TYR A 457 -9.983 -2.202 -6.243 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.694 -2.793 -6.542 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.250 -2.555 -7.552 1.00 0.00 C ATOM 147 CE2 TYR A 457 -7.951 -3.147 -7.852 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.230 -3.027 -8.352 1.00 0.00 C ATOM 149 OH TYR A 457 -9.492 -3.379 -9.657 1.00 0.00 O ATOM 0 H TYR A 457 -10.817 -2.119 -3.710 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.628 -3.939 -3.551 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.862 -0.954 -4.081 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.339 -1.818 -4.153 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.783 -1.832 -5.619 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.691 -2.889 -6.154 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.251 -2.462 -7.946 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.154 -3.516 -8.481 1.00 0.00 H new ATOM 0 HH TYR A 457 -8.667 -3.691 -10.084 1.00 0.00 H new ATOM 159 N LYS A 458 -7.347 -3.399 -1.490 1.00 0.00 N ATOM 160 CA LYS A 458 -6.699 -3.212 -0.198 1.00 0.00 C ATOM 161 C LYS A 458 -5.245 -2.787 -0.376 1.00 0.00 C ATOM 162 O LYS A 458 -4.410 -3.570 -0.830 1.00 0.00 O ATOM 163 CB LYS A 458 -6.768 -4.502 0.622 1.00 0.00 C ATOM 164 CG LYS A 458 -6.145 -4.380 2.002 1.00 0.00 C ATOM 165 CD LYS A 458 -5.672 -5.727 2.522 1.00 0.00 C ATOM 166 CE LYS A 458 -4.946 -5.588 3.851 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.876 -5.715 5.007 1.00 0.00 N ATOM 0 H LYS A 458 -6.958 -4.158 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.228 -2.422 0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.811 -4.799 0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.264 -5.298 0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -5.303 -3.689 1.962 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.873 -3.957 2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.527 -6.393 2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.009 -6.188 1.790 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.171 -6.351 3.923 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.446 -4.621 3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.343 -5.614 5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -6.601 -4.971 4.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -6.335 -6.648 4.983 1.00 0.00 H new ATOM 181 N CYS A 459 -4.948 -1.544 -0.013 1.00 0.00 N ATOM 182 CA CYS A 459 -3.594 -1.015 -0.131 1.00 0.00 C ATOM 183 C CYS A 459 -2.593 -1.920 0.582 1.00 0.00 C ATOM 184 O CYS A 459 -2.699 -2.154 1.786 1.00 0.00 O ATOM 185 CB CYS A 459 -3.524 0.399 0.449 1.00 0.00 C ATOM 186 SG CYS A 459 -2.044 1.336 -0.052 1.00 0.00 S ATOM 0 H CYS A 459 -5.627 -0.884 0.366 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.335 -0.979 -1.189 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.412 0.951 0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.550 0.336 1.537 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.595 2.013 0.963 1.00 0.00 H new ATOM 191 N HIS A 460 -1.620 -2.425 -0.170 1.00 0.00 N ATOM 192 CA HIS A 460 -0.599 -3.303 0.390 1.00 0.00 C ATOM 193 C HIS A 460 0.548 -2.492 0.986 1.00 0.00 C ATOM 194 O HIS A 460 1.546 -3.051 1.437 1.00 0.00 O ATOM 195 CB HIS A 460 -0.064 -4.249 -0.686 1.00 0.00 C ATOM 196 CG HIS A 460 -1.131 -5.062 -1.352 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.292 -6.415 -1.138 1.00 0.00 N ATOM 198 CD2 HIS A 460 -2.096 -4.705 -2.233 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.308 -6.855 -1.858 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.814 -5.837 -2.531 1.00 0.00 N ATOM 0 H HIS A 460 -1.517 -2.241 -1.168 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.057 -3.891 1.185 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.462 -3.666 -1.442 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.667 -4.922 -0.236 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -2.269 -3.715 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -2.665 -7.874 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -3.609 -5.884 -3.168 1.00 0.00 H new ATOM 208 N GLU A 461 0.396 -1.171 0.982 1.00 0.00 N ATOM 209 CA GLU A 461 1.420 -0.284 1.521 1.00 0.00 C ATOM 210 C GLU A 461 1.185 -0.020 3.006 1.00 0.00 C ATOM 211 O GLU A 461 2.111 -0.091 3.815 1.00 0.00 O ATOM 212 CB GLU A 461 1.437 1.039 0.753 1.00 0.00 C ATOM 213 CG GLU A 461 1.481 0.866 -0.756 1.00 0.00 C ATOM 214 CD GLU A 461 2.797 0.285 -1.238 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.756 1.064 -1.421 1.00 0.00 O ATOM 216 OE2 GLU A 461 2.866 -0.946 -1.432 1.00 0.00 O ATOM 0 H GLU A 461 -0.425 -0.692 0.612 1.00 0.00 H new ATOM 0 HA GLU A 461 2.386 -0.775 1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.551 1.615 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.302 1.622 1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 461 0.665 0.214 -1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 461 1.318 1.832 -1.234 1.00 0.00 H new ATOM 223 N CYS A 462 -0.060 0.285 3.356 1.00 0.00 N ATOM 224 CA CYS A 462 -0.419 0.561 4.742 1.00 0.00 C ATOM 225 C CYS A 462 -1.489 -0.411 5.230 1.00 0.00 C ATOM 226 O CYS A 462 -1.506 -0.797 6.398 1.00 0.00 O ATOM 227 CB CYS A 462 -0.918 2.000 4.885 1.00 0.00 C ATOM 228 SG CYS A 462 -2.272 2.434 3.746 1.00 0.00 S ATOM 0 H CYS A 462 -0.837 0.347 2.699 1.00 0.00 H new ATOM 0 HA CYS A 462 0.473 0.431 5.355 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.255 2.156 5.910 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.084 2.681 4.717 1.00 0.00 H new ATOM 0 HG CYS A 462 -2.626 3.669 3.944 1.00 0.00 H new ATOM 233 N GLY A 463 -2.382 -0.803 4.326 1.00 0.00 N ATOM 234 CA GLY A 463 -3.443 -1.726 4.684 1.00 0.00 C ATOM 235 C GLY A 463 -4.811 -1.074 4.660 1.00 0.00 C ATOM 236 O GLY A 463 -5.740 -1.535 5.324 1.00 0.00 O ATOM 0 H GLY A 463 -2.389 -0.498 3.353 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.434 -2.570 3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.252 -2.126 5.680 1.00 0.00 H new ATOM 240 N LYS A 464 -4.938 0.004 3.894 1.00 0.00 N ATOM 241 CA LYS A 464 -6.202 0.723 3.785 1.00 0.00 C ATOM 242 C LYS A 464 -7.043 0.173 2.637 1.00 0.00 C ATOM 243 O LYS A 464 -6.576 0.078 1.502 1.00 0.00 O ATOM 244 CB LYS A 464 -5.947 2.217 3.575 1.00 0.00 C ATOM 245 CG LYS A 464 -5.801 2.997 4.870 1.00 0.00 C ATOM 246 CD LYS A 464 -6.081 4.476 4.665 1.00 0.00 C ATOM 247 CE LYS A 464 -6.399 5.171 5.980 1.00 0.00 C ATOM 248 NZ LYS A 464 -7.758 4.821 6.478 1.00 0.00 N ATOM 0 H LYS A 464 -4.180 0.400 3.338 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.752 0.583 4.715 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.042 2.343 2.981 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.769 2.640 2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.487 2.596 5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.792 2.868 5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.216 4.950 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.918 4.597 3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -5.656 4.892 6.727 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -6.328 6.250 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -8.032 5.481 7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -8.441 4.886 5.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -7.751 3.851 6.852 1.00 0.00 H new ATOM 262 N VAL A 465 -8.287 -0.186 2.940 1.00 0.00 N ATOM 263 CA VAL A 465 -9.194 -0.723 1.933 1.00 0.00 C ATOM 264 C VAL A 465 -10.028 0.384 1.298 1.00 0.00 C ATOM 265 O VAL A 465 -10.339 1.388 1.939 1.00 0.00 O ATOM 266 CB VAL A 465 -10.138 -1.781 2.535 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.954 -2.453 1.441 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.347 -2.809 3.329 1.00 0.00 C ATOM 0 H VAL A 465 -8.689 -0.114 3.875 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.575 -1.192 1.168 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.828 -1.282 3.215 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.615 -3.197 1.885 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.550 -1.704 0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.283 -2.940 0.734 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -10.029 -3.549 3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.632 -3.305 2.672 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.812 -2.311 4.137 1.00 0.00 H new ATOM 278 N PHE A 466 -10.389 0.194 0.033 1.00 0.00 N ATOM 279 CA PHE A 466 -11.187 1.177 -0.690 1.00 0.00 C ATOM 280 C PHE A 466 -12.216 0.490 -1.584 1.00 0.00 C ATOM 281 O PHE A 466 -11.925 -0.526 -2.215 1.00 0.00 O ATOM 282 CB PHE A 466 -10.284 2.079 -1.533 1.00 0.00 C ATOM 283 CG PHE A 466 -9.299 2.869 -0.719 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.683 4.043 -0.091 1.00 0.00 C ATOM 285 CD2 PHE A 466 -7.989 2.439 -0.582 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.780 4.773 0.659 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.082 3.164 0.167 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.477 4.333 0.787 1.00 0.00 C ATOM 0 H PHE A 466 -10.141 -0.632 -0.512 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.716 1.787 0.042 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.740 1.466 -2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -10.905 2.768 -2.106 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.700 4.392 -0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.673 1.527 -1.066 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.093 5.686 1.144 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.064 2.816 0.268 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.769 4.902 1.371 1.00 0.00 H new ATOM 298 N ARG A 467 -13.419 1.053 -1.633 1.00 0.00 N ATOM 299 CA ARG A 467 -14.491 0.495 -2.448 1.00 0.00 C ATOM 300 C ARG A 467 -14.027 0.284 -3.886 1.00 0.00 C ATOM 301 O ARG A 467 -13.918 -0.849 -4.354 1.00 0.00 O ATOM 302 CB ARG A 467 -15.711 1.417 -2.424 1.00 0.00 C ATOM 303 CG ARG A 467 -17.017 0.708 -2.743 1.00 0.00 C ATOM 304 CD ARG A 467 -18.211 1.634 -2.570 1.00 0.00 C ATOM 305 NE ARG A 467 -19.472 0.899 -2.531 1.00 0.00 N ATOM 306 CZ ARG A 467 -20.063 0.395 -3.609 1.00 0.00 C ATOM 307 NH1 ARG A 467 -19.509 0.546 -4.804 1.00 0.00 N ATOM 308 NH2 ARG A 467 -21.210 -0.261 -3.493 1.00 0.00 N ATOM 0 H ARG A 467 -13.675 1.895 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.767 -0.472 -2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.789 1.877 -1.439 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -15.561 2.223 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.989 0.336 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -17.130 -0.159 -2.092 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -18.096 2.206 -1.649 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.235 2.352 -3.390 1.00 0.00 H new ATOM 0 HE ARG A 467 -19.924 0.765 -1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -18.627 1.050 -4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -19.965 0.158 -5.630 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -21.639 -0.379 -2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -21.663 -0.647 -4.321 1.00 0.00 H new ATOM 322 N ARG A 468 -13.757 1.384 -4.582 1.00 0.00 N ATOM 323 CA ARG A 468 -13.307 1.319 -5.967 1.00 0.00 C ATOM 324 C ARG A 468 -11.804 1.564 -6.063 1.00 0.00 C ATOM 325 O ARG A 468 -11.168 1.967 -5.090 1.00 0.00 O ATOM 326 CB ARG A 468 -14.057 2.347 -6.817 1.00 0.00 C ATOM 327 CG ARG A 468 -15.567 2.279 -6.664 1.00 0.00 C ATOM 328 CD ARG A 468 -16.274 3.066 -7.757 1.00 0.00 C ATOM 329 NE ARG A 468 -16.212 2.388 -9.048 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.963 1.338 -9.364 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.829 0.851 -8.487 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.848 0.775 -10.560 1.00 0.00 N ATOM 0 H ARG A 468 -13.842 2.330 -4.210 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.519 0.319 -6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.718 3.347 -6.546 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.799 2.196 -7.865 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.891 1.239 -6.696 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.853 2.672 -5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.316 3.218 -7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.820 4.053 -7.844 1.00 0.00 H new ATOM 0 HE ARG A 468 -15.556 2.739 -9.746 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -17.920 1.282 -7.567 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -18.404 0.045 -8.732 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -16.183 1.148 -11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -17.425 -0.031 -10.802 1.00 0.00 H new ATOM 346 N ASN A 469 -11.243 1.315 -7.242 1.00 0.00 N ATOM 347 CA ASN A 469 -9.815 1.507 -7.464 1.00 0.00 C ATOM 348 C ASN A 469 -9.469 2.992 -7.529 1.00 0.00 C ATOM 349 O ASN A 469 -8.383 3.405 -7.122 1.00 0.00 O ATOM 350 CB ASN A 469 -9.381 0.814 -8.757 1.00 0.00 C ATOM 351 CG ASN A 469 -8.004 1.254 -9.216 1.00 0.00 C ATOM 352 OD1 ASN A 469 -7.871 2.022 -10.169 1.00 0.00 O ATOM 353 ND2 ASN A 469 -6.971 0.768 -8.538 1.00 0.00 N ATOM 0 H ASN A 469 -11.756 0.980 -8.058 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.280 1.064 -6.624 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -9.383 -0.265 -8.605 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.107 1.027 -9.541 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -6.020 1.029 -8.801 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -7.128 0.134 -7.754 1.00 0.00 H new ATOM 360 N SER A 470 -10.400 3.789 -8.044 1.00 0.00 N ATOM 361 CA SER A 470 -10.193 5.227 -8.166 1.00 0.00 C ATOM 362 C SER A 470 -9.757 5.828 -6.832 1.00 0.00 C ATOM 363 O SER A 470 -8.919 6.729 -6.788 1.00 0.00 O ATOM 364 CB SER A 470 -11.473 5.909 -8.651 1.00 0.00 C ATOM 365 OG SER A 470 -12.507 5.796 -7.689 1.00 0.00 O ATOM 0 H SER A 470 -11.305 3.463 -8.383 1.00 0.00 H new ATOM 0 HA SER A 470 -9.402 5.394 -8.897 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.274 6.961 -8.853 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.795 5.459 -9.590 1.00 0.00 H new ATOM 0 HG SER A 470 -13.314 6.241 -8.022 1.00 0.00 H new ATOM 371 N HIS A 471 -10.334 5.322 -5.746 1.00 0.00 N ATOM 372 CA HIS A 471 -10.006 5.808 -4.411 1.00 0.00 C ATOM 373 C HIS A 471 -8.593 5.391 -4.013 1.00 0.00 C ATOM 374 O HIS A 471 -7.889 6.128 -3.321 1.00 0.00 O ATOM 375 CB HIS A 471 -11.013 5.276 -3.390 1.00 0.00 C ATOM 376 CG HIS A 471 -12.392 5.835 -3.563 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.359 5.228 -4.335 1.00 0.00 N ATOM 378 CD2 HIS A 471 -12.964 6.953 -3.056 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.466 5.948 -4.297 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.253 7.000 -3.527 1.00 0.00 N ATOM 0 H HIS A 471 -11.030 4.577 -5.765 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.055 6.897 -4.426 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.058 4.190 -3.468 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.658 5.509 -2.386 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.494 7.673 -2.403 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.388 5.716 -4.809 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -14.935 7.729 -3.317 1.00 0.00 H new ATOM 388 N LEU A 472 -8.185 4.206 -4.453 1.00 0.00 N ATOM 389 CA LEU A 472 -6.856 3.691 -4.142 1.00 0.00 C ATOM 390 C LEU A 472 -5.792 4.381 -4.989 1.00 0.00 C ATOM 391 O LEU A 472 -4.654 4.554 -4.555 1.00 0.00 O ATOM 392 CB LEU A 472 -6.807 2.179 -4.372 1.00 0.00 C ATOM 393 CG LEU A 472 -5.476 1.495 -4.056 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.385 1.163 -2.575 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.310 0.238 -4.898 1.00 0.00 C ATOM 0 H LEU A 472 -8.755 3.584 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.649 3.900 -3.092 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.585 1.714 -3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.055 1.982 -5.415 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.668 2.183 -4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.431 0.677 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.458 2.081 -1.991 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.200 0.493 -2.302 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.358 -0.236 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.124 -0.454 -4.682 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.330 0.503 -5.955 1.00 0.00 H new ATOM 407 N ALA A 473 -6.172 4.775 -6.201 1.00 0.00 N ATOM 408 CA ALA A 473 -5.252 5.450 -7.108 1.00 0.00 C ATOM 409 C ALA A 473 -4.699 6.725 -6.480 1.00 0.00 C ATOM 410 O ALA A 473 -3.485 6.892 -6.359 1.00 0.00 O ATOM 411 CB ALA A 473 -5.946 5.767 -8.424 1.00 0.00 C ATOM 0 H ALA A 473 -7.110 4.638 -6.577 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.415 4.779 -7.303 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.247 6.271 -9.092 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.287 4.841 -8.888 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.801 6.416 -8.237 1.00 0.00 H new ATOM 417 N ARG A 474 -5.596 7.621 -6.081 1.00 0.00 N ATOM 418 CA ARG A 474 -5.197 8.881 -5.468 1.00 0.00 C ATOM 419 C ARG A 474 -4.540 8.642 -4.111 1.00 0.00 C ATOM 420 O ARG A 474 -3.722 9.441 -3.655 1.00 0.00 O ATOM 421 CB ARG A 474 -6.408 9.800 -5.304 1.00 0.00 C ATOM 422 CG ARG A 474 -6.855 10.455 -6.601 1.00 0.00 C ATOM 423 CD ARG A 474 -6.120 11.764 -6.847 1.00 0.00 C ATOM 424 NE ARG A 474 -6.878 12.663 -7.712 1.00 0.00 N ATOM 425 CZ ARG A 474 -6.499 13.905 -7.994 1.00 0.00 C ATOM 426 NH1 ARG A 474 -5.378 14.392 -7.481 1.00 0.00 N ATOM 427 NH2 ARG A 474 -7.243 14.662 -8.790 1.00 0.00 N ATOM 0 H ARG A 474 -6.604 7.497 -6.172 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.472 9.361 -6.125 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.237 9.224 -4.893 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.168 10.577 -4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.677 9.775 -7.434 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.928 10.641 -6.565 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.927 12.256 -5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.151 11.556 -7.301 1.00 0.00 H new ATOM 0 HE ARG A 474 -7.746 12.319 -8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.804 13.813 -6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -5.089 15.346 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -8.107 14.291 -9.186 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -6.951 15.615 -9.006 1.00 0.00 H new ATOM 441 N HIS A 475 -4.906 7.536 -3.470 1.00 0.00 N ATOM 442 CA HIS A 475 -4.352 7.191 -2.165 1.00 0.00 C ATOM 443 C HIS A 475 -2.867 6.859 -2.275 1.00 0.00 C ATOM 444 O HIS A 475 -2.072 7.239 -1.417 1.00 0.00 O ATOM 445 CB HIS A 475 -5.109 6.005 -1.564 1.00 0.00 C ATOM 446 CG HIS A 475 -4.486 5.471 -0.311 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.486 6.161 0.883 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.843 4.305 -0.070 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.868 5.443 1.803 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.469 4.312 1.251 1.00 0.00 N ATOM 0 H HIS A 475 -5.583 6.864 -3.832 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.465 8.055 -1.510 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.134 6.309 -1.350 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.162 5.206 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.658 3.516 -0.784 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.715 5.732 2.832 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.965 3.565 1.728 1.00 0.00 H new ATOM 458 N GLN A 476 -2.502 6.147 -3.337 1.00 0.00 N ATOM 459 CA GLN A 476 -1.113 5.763 -3.557 1.00 0.00 C ATOM 460 C GLN A 476 -0.205 6.988 -3.571 1.00 0.00 C ATOM 461 O GLN A 476 0.987 6.894 -3.274 1.00 0.00 O ATOM 462 CB GLN A 476 -0.976 4.998 -4.874 1.00 0.00 C ATOM 463 CG GLN A 476 -1.332 3.524 -4.762 1.00 0.00 C ATOM 464 CD GLN A 476 -0.256 2.715 -4.065 1.00 0.00 C ATOM 465 OE1 GLN A 476 0.929 3.041 -4.141 1.00 0.00 O ATOM 466 NE2 GLN A 476 -0.663 1.654 -3.379 1.00 0.00 N ATOM 0 H GLN A 476 -3.148 5.825 -4.057 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.807 5.116 -2.735 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.618 5.462 -5.623 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.049 5.089 -5.233 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -2.270 3.421 -4.216 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -1.498 3.117 -5.760 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.655 1.420 -3.343 1.00 0.00 H new ATOM 0 HE22 GLN A 476 0.016 1.073 -2.888 1.00 0.00 H new ATOM 475 N LEU A 477 -0.775 8.137 -3.916 1.00 0.00 N ATOM 476 CA LEU A 477 -0.017 9.382 -3.968 1.00 0.00 C ATOM 477 C LEU A 477 0.683 9.650 -2.640 1.00 0.00 C ATOM 478 O LEU A 477 1.777 10.214 -2.607 1.00 0.00 O ATOM 479 CB LEU A 477 -0.941 10.551 -4.315 1.00 0.00 C ATOM 480 CG LEU A 477 -1.646 10.470 -5.670 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.446 11.737 -5.932 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.636 10.235 -6.783 1.00 0.00 C ATOM 0 H LEU A 477 -1.760 8.232 -4.164 1.00 0.00 H new ATOM 0 HA LEU A 477 0.742 9.284 -4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.700 10.631 -3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.357 11.471 -4.286 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.336 9.627 -5.649 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -2.941 11.661 -6.900 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.195 11.862 -5.151 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.776 12.597 -5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.155 10.180 -7.740 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.079 11.057 -6.805 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.107 9.299 -6.603 1.00 0.00 H new ATOM 494 N ILE A 478 0.046 9.240 -1.548 1.00 0.00 N ATOM 495 CA ILE A 478 0.610 9.432 -0.218 1.00 0.00 C ATOM 496 C ILE A 478 1.860 8.582 -0.022 1.00 0.00 C ATOM 497 O ILE A 478 2.731 8.915 0.782 1.00 0.00 O ATOM 498 CB ILE A 478 -0.411 9.085 0.882 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.004 9.718 2.211 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.543 7.576 1.025 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.077 9.667 3.268 1.00 0.00 C ATOM 0 H ILE A 478 -0.861 8.773 -1.558 1.00 0.00 H new ATOM 0 HA ILE A 478 0.875 10.486 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.382 9.489 0.597 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.892 9.208 2.586 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.283 10.757 2.038 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.268 7.347 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.880 7.149 0.080 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.424 7.150 1.291 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.713 10.134 4.183 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.958 10.202 2.913 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.340 8.629 3.470 1.00 0.00 H new