USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 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 -176:sc= -0.167 USER MOD Set 1.2: A 462 CYS SG : rot -38:sc= 0.505 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.454 K(o=-0.12,f=-4.6!) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 140:sc= 0.242 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 464 LYS NZ :NH3+ -152:sc= -0.188 (180deg=-0.787) USER MOD Single : A 469 ASN : amide:sc= 0.46 K(o=0.46,f=-2.6!) USER MOD Single : A 470 SER OG : rot 170:sc= -0.743 USER MOD Single : A 471 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2) USER MOD Single : A 476 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.147 -5.048 -3.583 1.00 0.00 N ATOM 125 CA PRO A 456 -12.525 -4.031 -2.730 1.00 0.00 C ATOM 126 C PRO A 456 -11.004 -4.143 -2.710 1.00 0.00 C ATOM 127 O PRO A 456 -10.454 -5.178 -2.335 1.00 0.00 O ATOM 128 CB PRO A 456 -13.102 -4.329 -1.344 1.00 0.00 C ATOM 129 CG PRO A 456 -13.459 -5.775 -1.386 1.00 0.00 C ATOM 130 CD PRO A 456 -13.881 -6.057 -2.801 1.00 0.00 C ATOM 0 HA PRO A 456 -12.731 -3.021 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.374 -4.123 -0.559 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -13.976 -3.711 -1.138 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.609 -6.395 -1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.265 -5.998 -0.687 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.618 -7.070 -3.105 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -14.959 -5.957 -2.926 1.00 0.00 H new ATOM 138 N TYR A 457 -10.332 -3.071 -3.115 1.00 0.00 N ATOM 139 CA TYR A 457 -8.874 -3.050 -3.144 1.00 0.00 C ATOM 140 C TYR A 457 -8.307 -2.661 -1.783 1.00 0.00 C ATOM 141 O TYR A 457 -8.857 -1.806 -1.088 1.00 0.00 O ATOM 142 CB TYR A 457 -8.379 -2.075 -4.213 1.00 0.00 C ATOM 143 CG TYR A 457 -8.815 -2.440 -5.615 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.121 -2.221 -6.036 1.00 0.00 C ATOM 145 CD2 TYR A 457 -7.921 -3.003 -6.517 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.524 -2.554 -7.315 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.315 -3.337 -7.798 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.617 -3.111 -8.192 1.00 0.00 C ATOM 149 OH TYR A 457 -10.014 -3.444 -9.467 1.00 0.00 O ATOM 0 H TYR A 457 -10.773 -2.206 -3.427 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.526 -4.054 -3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.743 -1.075 -3.977 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.290 -2.034 -4.179 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -10.833 -1.783 -5.352 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -6.901 -3.183 -6.211 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.543 -2.379 -7.626 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.607 -3.773 -8.487 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.255 -3.824 -9.957 1.00 0.00 H new ATOM 159 N LYS A 458 -7.201 -3.295 -1.407 1.00 0.00 N ATOM 160 CA LYS A 458 -6.555 -3.016 -0.130 1.00 0.00 C ATOM 161 C LYS A 458 -5.119 -2.545 -0.338 1.00 0.00 C ATOM 162 O LYS A 458 -4.353 -3.166 -1.075 1.00 0.00 O ATOM 163 CB LYS A 458 -6.571 -4.263 0.757 1.00 0.00 C ATOM 164 CG LYS A 458 -5.834 -4.083 2.072 1.00 0.00 C ATOM 165 CD LYS A 458 -5.683 -5.402 2.812 1.00 0.00 C ATOM 166 CE LYS A 458 -4.987 -5.215 4.151 1.00 0.00 C ATOM 167 NZ LYS A 458 -5.920 -4.705 5.194 1.00 0.00 N ATOM 0 H LYS A 458 -6.733 -4.006 -1.969 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.112 -2.220 0.364 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.605 -4.538 0.964 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.124 -5.093 0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -4.849 -3.656 1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.374 -3.373 2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.666 -5.846 2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.113 -6.101 2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.563 -6.165 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.156 -4.519 4.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.725 -5.182 6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -5.787 -3.680 5.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -6.901 -4.897 4.906 1.00 0.00 H new ATOM 181 N CYS A 459 -4.760 -1.447 0.318 1.00 0.00 N ATOM 182 CA CYS A 459 -3.416 -0.894 0.206 1.00 0.00 C ATOM 183 C CYS A 459 -2.400 -1.788 0.911 1.00 0.00 C ATOM 184 O CYS A 459 -2.494 -2.023 2.116 1.00 0.00 O ATOM 185 CB CYS A 459 -3.370 0.515 0.800 1.00 0.00 C ATOM 186 SG CYS A 459 -1.964 1.520 0.225 1.00 0.00 S ATOM 0 H CYS A 459 -5.382 -0.922 0.933 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.158 -0.844 -0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.297 1.032 0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.327 0.438 1.886 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.965 2.663 0.845 1.00 0.00 H new ATOM 191 N HIS A 460 -1.428 -2.283 0.151 1.00 0.00 N ATOM 192 CA HIS A 460 -0.393 -3.150 0.702 1.00 0.00 C ATOM 193 C HIS A 460 0.746 -2.327 1.297 1.00 0.00 C ATOM 194 O HIS A 460 1.716 -2.878 1.816 1.00 0.00 O ATOM 195 CB HIS A 460 0.148 -4.085 -0.379 1.00 0.00 C ATOM 196 CG HIS A 460 -0.878 -5.032 -0.921 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.684 -5.809 -0.116 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.228 -5.324 -2.196 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.485 -6.539 -0.872 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.228 -6.263 -2.138 1.00 0.00 N ATOM 0 H HIS A 460 -1.336 -2.098 -0.848 1.00 0.00 H new ATOM 0 HA HIS A 460 -0.840 -3.747 1.497 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.547 -3.487 -1.198 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.979 -4.659 0.031 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -0.800 -4.898 -3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -3.224 -7.242 -0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -2.697 -6.680 -2.942 1.00 0.00 H new ATOM 208 N GLU A 461 0.620 -1.006 1.215 1.00 0.00 N ATOM 209 CA GLU A 461 1.640 -0.109 1.744 1.00 0.00 C ATOM 210 C GLU A 461 1.356 0.239 3.202 1.00 0.00 C ATOM 211 O GLU A 461 2.277 0.408 4.003 1.00 0.00 O ATOM 212 CB GLU A 461 1.709 1.171 0.907 1.00 0.00 C ATOM 213 CG GLU A 461 2.040 0.925 -0.555 1.00 0.00 C ATOM 214 CD GLU A 461 0.806 0.667 -1.398 1.00 0.00 C ATOM 215 OE1 GLU A 461 0.387 -0.505 -1.492 1.00 0.00 O ATOM 216 OE2 GLU A 461 0.260 1.638 -1.963 1.00 0.00 O ATOM 0 H GLU A 461 -0.177 -0.534 0.788 1.00 0.00 H new ATOM 0 HA GLU A 461 2.600 -0.622 1.691 1.00 0.00 H new ATOM 0 HB2 GLU A 461 0.752 1.690 0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 461 2.461 1.834 1.334 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.573 1.788 -0.953 1.00 0.00 H new ATOM 0 HG3 GLU A 461 2.713 0.071 -0.632 1.00 0.00 H new ATOM 223 N CYS A 462 0.076 0.345 3.541 1.00 0.00 N ATOM 224 CA CYS A 462 -0.332 0.674 4.901 1.00 0.00 C ATOM 225 C CYS A 462 -1.360 -0.328 5.418 1.00 0.00 C ATOM 226 O CYS A 462 -1.325 -0.725 6.582 1.00 0.00 O ATOM 227 CB CYS A 462 -0.911 2.089 4.955 1.00 0.00 C ATOM 228 SG CYS A 462 -2.210 2.408 3.718 1.00 0.00 S ATOM 0 H CYS A 462 -0.698 0.207 2.891 1.00 0.00 H new ATOM 0 HA CYS A 462 0.550 0.625 5.539 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.320 2.265 5.950 1.00 0.00 H new ATOM 0 HB3 CYS A 462 -0.103 2.806 4.811 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.906 1.809 2.605 1.00 0.00 H new ATOM 233 N GLY A 463 -2.274 -0.735 4.543 1.00 0.00 N ATOM 234 CA GLY A 463 -3.299 -1.687 4.929 1.00 0.00 C ATOM 235 C GLY A 463 -4.686 -1.075 4.938 1.00 0.00 C ATOM 236 O GLY A 463 -5.590 -1.575 5.608 1.00 0.00 O ATOM 0 H GLY A 463 -2.323 -0.422 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.283 -2.532 4.241 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -3.072 -2.079 5.921 1.00 0.00 H new ATOM 240 N LYS A 464 -4.855 0.013 4.194 1.00 0.00 N ATOM 241 CA LYS A 464 -6.141 0.696 4.119 1.00 0.00 C ATOM 242 C LYS A 464 -6.963 0.180 2.942 1.00 0.00 C ATOM 243 O LYS A 464 -6.505 0.192 1.799 1.00 0.00 O ATOM 244 CB LYS A 464 -5.933 2.206 3.986 1.00 0.00 C ATOM 245 CG LYS A 464 -5.892 2.935 5.318 1.00 0.00 C ATOM 246 CD LYS A 464 -5.905 4.442 5.130 1.00 0.00 C ATOM 247 CE LYS A 464 -4.495 5.010 5.075 1.00 0.00 C ATOM 248 NZ LYS A 464 -3.753 4.775 6.344 1.00 0.00 N ATOM 0 H LYS A 464 -4.117 0.441 3.634 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.687 0.490 5.039 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -5.001 2.390 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.736 2.623 3.378 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.747 2.636 5.924 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.996 2.644 5.866 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -6.434 4.690 4.210 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -6.454 4.907 5.949 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -3.952 4.554 4.247 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -4.542 6.080 4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -3.044 5.524 6.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -4.419 4.785 7.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -3.277 3.851 6.302 1.00 0.00 H new ATOM 262 N VAL A 465 -8.180 -0.272 3.229 1.00 0.00 N ATOM 263 CA VAL A 465 -9.067 -0.790 2.194 1.00 0.00 C ATOM 264 C VAL A 465 -10.007 0.296 1.682 1.00 0.00 C ATOM 265 O VAL A 465 -10.420 1.179 2.434 1.00 0.00 O ATOM 266 CB VAL A 465 -9.903 -1.975 2.712 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.741 -2.568 1.590 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.000 -3.032 3.330 1.00 0.00 C ATOM 0 H VAL A 465 -8.574 -0.290 4.170 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.433 -1.133 1.376 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.580 -1.610 3.485 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.325 -3.404 1.975 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.414 -1.806 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.086 -2.920 0.793 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.606 -3.863 3.691 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.298 -3.395 2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.448 -2.597 4.163 1.00 0.00 H new ATOM 278 N PHE A 466 -10.343 0.223 0.398 1.00 0.00 N ATOM 279 CA PHE A 466 -11.235 1.200 -0.215 1.00 0.00 C ATOM 280 C PHE A 466 -12.428 0.511 -0.870 1.00 0.00 C ATOM 281 O PHE A 466 -12.585 -0.706 -0.774 1.00 0.00 O ATOM 282 CB PHE A 466 -10.479 2.032 -1.253 1.00 0.00 C ATOM 283 CG PHE A 466 -9.463 2.961 -0.652 1.00 0.00 C ATOM 284 CD1 PHE A 466 -8.176 2.523 -0.384 1.00 0.00 C ATOM 285 CD2 PHE A 466 -9.795 4.273 -0.356 1.00 0.00 C ATOM 286 CE1 PHE A 466 -7.240 3.376 0.169 1.00 0.00 C ATOM 287 CE2 PHE A 466 -8.863 5.131 0.197 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.584 4.682 0.459 1.00 0.00 C ATOM 0 H PHE A 466 -10.011 -0.502 -0.238 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.605 1.860 0.570 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.978 1.360 -1.950 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.196 2.615 -1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -7.901 1.503 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -10.794 4.630 -0.560 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -6.241 3.022 0.374 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -9.135 6.151 0.424 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.854 5.351 0.890 1.00 0.00 H new ATOM 298 N ARG A 467 -13.266 1.299 -1.536 1.00 0.00 N ATOM 299 CA ARG A 467 -14.447 0.766 -2.206 1.00 0.00 C ATOM 300 C ARG A 467 -14.186 0.576 -3.697 1.00 0.00 C ATOM 301 O ARG A 467 -14.456 -0.488 -4.254 1.00 0.00 O ATOM 302 CB ARG A 467 -15.641 1.699 -2.000 1.00 0.00 C ATOM 303 CG ARG A 467 -16.383 1.461 -0.695 1.00 0.00 C ATOM 304 CD ARG A 467 -15.568 1.927 0.501 1.00 0.00 C ATOM 305 NE ARG A 467 -15.202 3.337 0.400 1.00 0.00 N ATOM 306 CZ ARG A 467 -16.070 4.333 0.543 1.00 0.00 C ATOM 307 NH1 ARG A 467 -17.346 4.075 0.793 1.00 0.00 N ATOM 308 NH2 ARG A 467 -15.661 5.591 0.436 1.00 0.00 N ATOM 0 H ARG A 467 -13.149 2.308 -1.626 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.675 -0.206 -1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.293 2.732 -2.027 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.336 1.575 -2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -17.336 1.989 -0.715 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -16.609 0.400 -0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -16.141 1.766 1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -14.664 1.323 0.581 1.00 0.00 H new ATOM 0 HE ARG A 467 -14.227 3.570 0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -17.664 3.110 0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -18.010 4.842 0.902 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -14.680 5.794 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -16.328 6.355 0.546 1.00 0.00 H new ATOM 322 N ARG A 468 -13.661 1.616 -4.338 1.00 0.00 N ATOM 323 CA ARG A 468 -13.366 1.564 -5.765 1.00 0.00 C ATOM 324 C ARG A 468 -11.877 1.780 -6.020 1.00 0.00 C ATOM 325 O ARG A 468 -11.209 2.500 -5.280 1.00 0.00 O ATOM 326 CB ARG A 468 -14.181 2.620 -6.514 1.00 0.00 C ATOM 327 CG ARG A 468 -14.183 3.981 -5.838 1.00 0.00 C ATOM 328 CD ARG A 468 -14.947 5.009 -6.657 1.00 0.00 C ATOM 329 NE ARG A 468 -16.239 4.499 -7.109 1.00 0.00 N ATOM 330 CZ ARG A 468 -17.271 4.290 -6.300 1.00 0.00 C ATOM 331 NH1 ARG A 468 -17.163 4.546 -5.003 1.00 0.00 N ATOM 332 NH2 ARG A 468 -18.413 3.823 -6.786 1.00 0.00 N ATOM 0 H ARG A 468 -13.431 2.504 -3.892 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.640 0.575 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -13.783 2.726 -7.523 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -15.209 2.271 -6.612 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -14.632 3.896 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -13.157 4.319 -5.694 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -15.101 5.907 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -14.350 5.300 -7.521 1.00 0.00 H new ATOM 0 HE ARG A 468 -16.355 4.292 -8.101 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -16.286 4.904 -4.625 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -17.957 4.385 -4.383 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -18.500 3.624 -7.783 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -19.205 3.663 -6.163 1.00 0.00 H new ATOM 346 N ASN A 469 -11.366 1.150 -7.073 1.00 0.00 N ATOM 347 CA ASN A 469 -9.956 1.272 -7.425 1.00 0.00 C ATOM 348 C ASN A 469 -9.543 2.738 -7.517 1.00 0.00 C ATOM 349 O ASN A 469 -8.452 3.114 -7.089 1.00 0.00 O ATOM 350 CB ASN A 469 -9.679 0.568 -8.755 1.00 0.00 C ATOM 351 CG ASN A 469 -10.785 0.789 -9.768 1.00 0.00 C ATOM 352 OD1 ASN A 469 -11.885 0.255 -9.630 1.00 0.00 O ATOM 353 ND2 ASN A 469 -10.497 1.581 -10.795 1.00 0.00 N ATOM 0 H ASN A 469 -11.907 0.551 -7.697 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.368 0.796 -6.640 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.737 0.931 -9.165 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -9.560 -0.501 -8.579 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.201 1.767 -11.509 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -9.571 2.003 -10.870 1.00 0.00 H new ATOM 360 N SER A 470 -10.423 3.561 -8.078 1.00 0.00 N ATOM 361 CA SER A 470 -10.150 4.985 -8.230 1.00 0.00 C ATOM 362 C SER A 470 -9.831 5.623 -6.881 1.00 0.00 C ATOM 363 O SER A 470 -8.951 6.478 -6.778 1.00 0.00 O ATOM 364 CB SER A 470 -11.346 5.691 -8.870 1.00 0.00 C ATOM 365 OG SER A 470 -12.252 6.155 -7.885 1.00 0.00 O ATOM 0 H SER A 470 -11.332 3.266 -8.435 1.00 0.00 H new ATOM 0 HA SER A 470 -9.282 5.096 -8.880 1.00 0.00 H new ATOM 0 HB2 SER A 470 -10.997 6.530 -9.472 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.858 5.006 -9.545 1.00 0.00 H new ATOM 0 HG SER A 470 -12.919 6.738 -8.303 1.00 0.00 H new ATOM 371 N HIS A 471 -10.554 5.201 -5.848 1.00 0.00 N ATOM 372 CA HIS A 471 -10.349 5.730 -4.504 1.00 0.00 C ATOM 373 C HIS A 471 -8.994 5.298 -3.951 1.00 0.00 C ATOM 374 O HIS A 471 -8.381 6.010 -3.155 1.00 0.00 O ATOM 375 CB HIS A 471 -11.467 5.262 -3.573 1.00 0.00 C ATOM 376 CG HIS A 471 -12.731 6.053 -3.709 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.910 5.702 -3.085 1.00 0.00 N ATOM 378 CD2 HIS A 471 -12.997 7.185 -4.402 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.846 6.583 -3.389 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.317 7.494 -4.187 1.00 0.00 N ATOM 0 H HIS A 471 -11.287 4.495 -5.916 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.367 6.818 -4.561 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.681 4.213 -3.775 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -11.119 5.323 -2.542 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.300 7.742 -5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.869 6.562 -3.044 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -14.810 8.296 -4.579 1.00 0.00 H new ATOM 388 N LEU A 472 -8.534 4.127 -4.376 1.00 0.00 N ATOM 389 CA LEU A 472 -7.252 3.598 -3.923 1.00 0.00 C ATOM 390 C LEU A 472 -6.098 4.230 -4.695 1.00 0.00 C ATOM 391 O LEU A 472 -5.049 4.531 -4.127 1.00 0.00 O ATOM 392 CB LEU A 472 -7.218 2.078 -4.087 1.00 0.00 C ATOM 393 CG LEU A 472 -5.901 1.393 -3.721 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.802 1.192 -2.217 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.772 0.062 -4.448 1.00 0.00 C ATOM 0 H LEU A 472 -9.029 3.525 -5.034 1.00 0.00 H new ATOM 0 HA LEU A 472 -7.138 3.846 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -8.010 1.649 -3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.453 1.839 -5.124 1.00 0.00 H new ATOM 0 HG LEU A 472 -5.080 2.038 -4.035 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.858 0.703 -1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.847 2.159 -1.717 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.630 0.569 -1.878 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.829 -0.411 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.600 -0.589 -4.165 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.795 0.232 -5.524 1.00 0.00 H new ATOM 407 N ALA A 473 -6.301 4.430 -5.993 1.00 0.00 N ATOM 408 CA ALA A 473 -5.280 5.031 -6.842 1.00 0.00 C ATOM 409 C ALA A 473 -4.848 6.390 -6.304 1.00 0.00 C ATOM 410 O ALA A 473 -3.655 6.673 -6.190 1.00 0.00 O ATOM 411 CB ALA A 473 -5.792 5.164 -8.269 1.00 0.00 C ATOM 0 H ALA A 473 -7.163 4.185 -6.479 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.409 4.376 -6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.019 5.614 -8.892 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.043 4.178 -8.659 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.680 5.796 -8.279 1.00 0.00 H new ATOM 417 N ARG A 474 -5.825 7.229 -5.975 1.00 0.00 N ATOM 418 CA ARG A 474 -5.545 8.560 -5.450 1.00 0.00 C ATOM 419 C ARG A 474 -4.812 8.475 -4.114 1.00 0.00 C ATOM 420 O ARG A 474 -4.047 9.371 -3.756 1.00 0.00 O ATOM 421 CB ARG A 474 -6.844 9.349 -5.282 1.00 0.00 C ATOM 422 CG ARG A 474 -7.446 9.819 -6.596 1.00 0.00 C ATOM 423 CD ARG A 474 -6.874 11.162 -7.022 1.00 0.00 C ATOM 424 NE ARG A 474 -7.216 12.226 -6.082 1.00 0.00 N ATOM 425 CZ ARG A 474 -8.394 12.839 -6.062 1.00 0.00 C ATOM 426 NH1 ARG A 474 -9.338 12.495 -6.927 1.00 0.00 N ATOM 427 NH2 ARG A 474 -8.629 13.798 -5.176 1.00 0.00 N ATOM 0 H ARG A 474 -6.817 7.010 -6.063 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.904 9.077 -6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.572 8.727 -4.761 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.653 10.216 -4.649 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -7.253 9.078 -7.372 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -8.528 9.899 -6.494 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -5.790 11.085 -7.103 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -7.250 11.419 -8.012 1.00 0.00 H new ATOM 0 HE ARG A 474 -6.511 12.514 -5.403 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -9.160 11.758 -7.610 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -10.242 12.967 -6.910 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -7.905 14.065 -4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -9.534 14.268 -5.161 1.00 0.00 H new ATOM 441 N HIS A 475 -5.052 7.392 -3.382 1.00 0.00 N ATOM 442 CA HIS A 475 -4.415 7.189 -2.086 1.00 0.00 C ATOM 443 C HIS A 475 -2.950 6.797 -2.255 1.00 0.00 C ATOM 444 O HIS A 475 -2.089 7.238 -1.494 1.00 0.00 O ATOM 445 CB HIS A 475 -5.155 6.111 -1.293 1.00 0.00 C ATOM 446 CG HIS A 475 -4.451 5.703 -0.036 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.390 6.501 1.087 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.776 4.571 0.273 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.707 5.879 2.031 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.324 4.705 1.562 1.00 0.00 N ATOM 0 H HIS A 475 -5.683 6.642 -3.664 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.460 8.129 -1.536 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.150 6.477 -1.040 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.289 5.234 -1.926 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.622 3.720 -0.374 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.497 6.264 3.018 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -2.780 4.011 2.075 1.00 0.00 H new ATOM 458 N GLN A 476 -2.677 5.967 -3.257 1.00 0.00 N ATOM 459 CA GLN A 476 -1.317 5.515 -3.524 1.00 0.00 C ATOM 460 C GLN A 476 -0.379 6.701 -3.724 1.00 0.00 C ATOM 461 O GLN A 476 0.828 6.597 -3.500 1.00 0.00 O ATOM 462 CB GLN A 476 -1.290 4.615 -4.760 1.00 0.00 C ATOM 463 CG GLN A 476 -1.740 3.189 -4.484 1.00 0.00 C ATOM 464 CD GLN A 476 -1.419 2.244 -5.625 1.00 0.00 C ATOM 465 OE1 GLN A 476 -1.173 2.675 -6.753 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.420 0.948 -5.339 1.00 0.00 N ATOM 0 H GLN A 476 -3.379 5.594 -3.896 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.974 4.945 -2.660 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.931 5.047 -5.528 1.00 0.00 H new ATOM 0 HB3 GLN A 476 -0.278 4.596 -5.163 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.259 2.830 -3.574 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.815 3.180 -4.301 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -1.629 0.635 -4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.211 0.265 -6.067 1.00 0.00 H new ATOM 475 N LEU A 477 -0.940 7.828 -4.148 1.00 0.00 N ATOM 476 CA LEU A 477 -0.154 9.035 -4.379 1.00 0.00 C ATOM 477 C LEU A 477 0.638 9.416 -3.131 1.00 0.00 C ATOM 478 O LEU A 477 1.735 9.968 -3.225 1.00 0.00 O ATOM 479 CB LEU A 477 -1.066 10.191 -4.790 1.00 0.00 C ATOM 480 CG LEU A 477 -2.008 9.918 -5.963 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.794 11.170 -6.320 1.00 0.00 C ATOM 482 CD2 LEU A 477 -1.227 9.416 -7.169 1.00 0.00 C ATOM 0 H LEU A 477 -1.937 7.931 -4.339 1.00 0.00 H new ATOM 0 HA LEU A 477 0.550 8.831 -5.186 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.667 10.478 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.442 11.048 -5.043 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.714 9.143 -5.663 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.459 10.956 -7.157 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.384 11.487 -5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -2.104 11.966 -6.600 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.914 9.227 -7.994 1.00 0.00 H new ATOM 0 HD22 LEU A 477 -0.498 10.168 -7.469 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.710 8.493 -6.909 1.00 0.00 H new ATOM 494 N ILE A 478 0.076 9.116 -1.966 1.00 0.00 N ATOM 495 CA ILE A 478 0.731 9.424 -0.700 1.00 0.00 C ATOM 496 C ILE A 478 1.963 8.550 -0.492 1.00 0.00 C ATOM 497 O ILE A 478 2.893 8.929 0.220 1.00 0.00 O ATOM 498 CB ILE A 478 -0.227 9.234 0.490 1.00 0.00 C ATOM 499 CG1 ILE A 478 0.294 9.985 1.717 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.398 7.754 0.802 1.00 0.00 C ATOM 501 CD1 ILE A 478 -0.663 9.966 2.889 1.00 0.00 C ATOM 0 H ILE A 478 -0.831 8.660 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 478 1.035 10.470 -0.748 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.201 9.644 0.222 1.00 0.00 H new ATOM 0 HG12 ILE A 478 1.243 9.546 2.026 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.497 11.020 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.078 7.636 1.646 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -0.809 7.244 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.570 7.321 1.053 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.228 10.517 3.723 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -1.604 10.432 2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -0.847 8.935 3.192 1.00 0.00 H new