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 -173:sc= 0.174 USER MOD Set 1.2: A 462 CYS SG : rot -41:sc= 0.572 USER MOD Set 1.3: A 475 HIS : no HD1:sc= -0.583 K(o=0.16,f=-5.6!) USER MOD Single : A 457 TYR OH : rot 180:sc= 0 USER MOD Single : A 458 LYS NZ :NH3+ 137:sc= 0.1 (180deg=0) USER MOD Single : A 460 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 469 ASN : amide:sc= -0.556 K(o=-0.56,f=-1.8!) USER MOD Single : A 470 SER OG : rot 180:sc= 0 USER MOD Single : A 471 HIS : no HD1:sc= -0.413 K(o=-0.41,f=-2.5!) USER MOD Single : A 476 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 456 -13.383 -5.053 -3.024 1.00 0.00 N ATOM 125 CA PRO A 456 -12.715 -3.825 -2.584 1.00 0.00 C ATOM 126 C PRO A 456 -11.196 -3.962 -2.575 1.00 0.00 C ATOM 127 O PRO A 456 -10.656 -4.951 -2.079 1.00 0.00 O ATOM 128 CB PRO A 456 -13.242 -3.624 -1.161 1.00 0.00 C ATOM 129 CG PRO A 456 -13.620 -4.990 -0.701 1.00 0.00 C ATOM 130 CD PRO A 456 -14.100 -5.721 -1.925 1.00 0.00 C ATOM 0 HA PRO A 456 -12.921 -2.988 -3.251 1.00 0.00 H new ATOM 0 HB2 PRO A 456 -12.481 -3.185 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 456 -14.099 -2.950 -1.148 1.00 0.00 H new ATOM 0 HG2 PRO A 456 -12.768 -5.500 -0.251 1.00 0.00 H new ATOM 0 HG3 PRO A 456 -14.401 -4.944 0.058 1.00 0.00 H new ATOM 0 HD2 PRO A 456 -13.862 -6.784 -1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 456 -15.181 -5.641 -2.043 1.00 0.00 H new ATOM 138 N TYR A 457 -10.514 -2.965 -3.127 1.00 0.00 N ATOM 139 CA TYR A 457 -9.057 -2.976 -3.184 1.00 0.00 C ATOM 140 C TYR A 457 -8.456 -2.600 -1.833 1.00 0.00 C ATOM 141 O TYR A 457 -8.973 -1.732 -1.130 1.00 0.00 O ATOM 142 CB TYR A 457 -8.560 -2.012 -4.262 1.00 0.00 C ATOM 143 CG TYR A 457 -9.022 -2.372 -5.656 1.00 0.00 C ATOM 144 CD1 TYR A 457 -10.323 -2.110 -6.068 1.00 0.00 C ATOM 145 CD2 TYR A 457 -8.158 -2.976 -6.561 1.00 0.00 C ATOM 146 CE1 TYR A 457 -10.750 -2.438 -7.340 1.00 0.00 C ATOM 147 CE2 TYR A 457 -8.575 -3.306 -7.836 1.00 0.00 C ATOM 148 CZ TYR A 457 -9.872 -3.035 -8.221 1.00 0.00 C ATOM 149 OH TYR A 457 -10.292 -3.364 -9.489 1.00 0.00 O ATOM 0 H TYR A 457 -10.946 -2.139 -3.541 1.00 0.00 H new ATOM 0 HA TYR A 457 -8.737 -3.987 -3.435 1.00 0.00 H new ATOM 0 HB2 TYR A 457 -8.903 -1.005 -4.023 1.00 0.00 H new ATOM 0 HB3 TYR A 457 -7.470 -1.990 -4.244 1.00 0.00 H new ATOM 0 HD1 TYR A 457 -11.013 -1.642 -5.381 1.00 0.00 H new ATOM 0 HD2 TYR A 457 -7.143 -3.191 -6.262 1.00 0.00 H new ATOM 0 HE1 TYR A 457 -11.765 -2.228 -7.643 1.00 0.00 H new ATOM 0 HE2 TYR A 457 -7.890 -3.773 -8.528 1.00 0.00 H new ATOM 0 HH TYR A 457 -9.552 -3.775 -9.982 1.00 0.00 H new ATOM 159 N LYS A 458 -7.359 -3.260 -1.477 1.00 0.00 N ATOM 160 CA LYS A 458 -6.683 -2.995 -0.212 1.00 0.00 C ATOM 161 C LYS A 458 -5.238 -2.567 -0.446 1.00 0.00 C ATOM 162 O LYS A 458 -4.477 -3.258 -1.123 1.00 0.00 O ATOM 163 CB LYS A 458 -6.720 -4.239 0.679 1.00 0.00 C ATOM 164 CG LYS A 458 -5.908 -4.098 1.955 1.00 0.00 C ATOM 165 CD LYS A 458 -5.857 -5.402 2.731 1.00 0.00 C ATOM 166 CE LYS A 458 -5.117 -5.238 4.050 1.00 0.00 C ATOM 167 NZ LYS A 458 -6.022 -4.777 5.140 1.00 0.00 N ATOM 0 H LYS A 458 -6.919 -3.983 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 458 -7.207 -2.181 0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 458 -7.755 -4.458 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 458 -6.346 -5.092 0.113 1.00 0.00 H new ATOM 0 HG2 LYS A 458 -4.895 -3.780 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 458 -6.344 -3.319 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 458 -6.871 -5.752 2.923 1.00 0.00 H new ATOM 0 HD3 LYS A 458 -5.365 -6.166 2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 458 -4.663 -6.188 4.332 1.00 0.00 H new ATOM 0 HE3 LYS A 458 -4.305 -4.521 3.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 458 -5.819 -5.311 6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 458 -5.869 -3.763 5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 458 -7.011 -4.935 4.860 1.00 0.00 H new ATOM 181 N CYS A 459 -4.866 -1.423 0.119 1.00 0.00 N ATOM 182 CA CYS A 459 -3.512 -0.903 -0.026 1.00 0.00 C ATOM 183 C CYS A 459 -2.504 -1.805 0.679 1.00 0.00 C ATOM 184 O CYS A 459 -2.528 -1.945 1.902 1.00 0.00 O ATOM 185 CB CYS A 459 -3.425 0.516 0.538 1.00 0.00 C ATOM 186 SG CYS A 459 -1.892 1.398 0.102 1.00 0.00 S ATOM 0 H CYS A 459 -5.484 -0.838 0.682 1.00 0.00 H new ATOM 0 HA CYS A 459 -3.271 -0.880 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 459 -4.278 1.092 0.177 1.00 0.00 H new ATOM 0 HB3 CYS A 459 -3.508 0.469 1.624 1.00 0.00 H new ATOM 0 HG CYS A 459 -1.845 2.529 0.742 1.00 0.00 H new ATOM 191 N HIS A 460 -1.617 -2.415 -0.102 1.00 0.00 N ATOM 192 CA HIS A 460 -0.599 -3.304 0.447 1.00 0.00 C ATOM 193 C HIS A 460 0.539 -2.504 1.074 1.00 0.00 C ATOM 194 O HIS A 460 1.444 -3.070 1.687 1.00 0.00 O ATOM 195 CB HIS A 460 -0.051 -4.223 -0.645 1.00 0.00 C ATOM 196 CG HIS A 460 -1.088 -5.118 -1.250 1.00 0.00 C ATOM 197 ND1 HIS A 460 -1.324 -6.403 -0.808 1.00 0.00 N ATOM 198 CD2 HIS A 460 -1.955 -4.907 -2.268 1.00 0.00 C ATOM 199 CE1 HIS A 460 -2.289 -6.944 -1.529 1.00 0.00 C ATOM 200 NE2 HIS A 460 -2.690 -6.056 -2.422 1.00 0.00 N ATOM 0 H HIS A 460 -1.583 -2.310 -1.116 1.00 0.00 H new ATOM 0 HA HIS A 460 -1.063 -3.912 1.223 1.00 0.00 H new ATOM 0 HB2 HIS A 460 0.395 -3.614 -1.431 1.00 0.00 H new ATOM 0 HB3 HIS A 460 0.747 -4.836 -0.226 1.00 0.00 H new ATOM 0 HD2 HIS A 460 -2.051 -4.003 -2.851 1.00 0.00 H new ATOM 0 HE1 HIS A 460 -2.683 -7.942 -1.409 1.00 0.00 H new ATOM 0 HE2 HIS A 460 -3.426 -6.201 -3.113 1.00 0.00 H new ATOM 208 N GLU A 461 0.487 -1.185 0.915 1.00 0.00 N ATOM 209 CA GLU A 461 1.515 -0.309 1.465 1.00 0.00 C ATOM 210 C GLU A 461 1.311 -0.104 2.963 1.00 0.00 C ATOM 211 O GLU A 461 2.216 -0.344 3.763 1.00 0.00 O ATOM 212 CB GLU A 461 1.501 1.043 0.747 1.00 0.00 C ATOM 213 CG GLU A 461 2.869 1.698 0.658 1.00 0.00 C ATOM 214 CD GLU A 461 3.904 0.803 0.004 1.00 0.00 C ATOM 215 OE1 GLU A 461 3.862 0.655 -1.235 1.00 0.00 O ATOM 216 OE2 GLU A 461 4.755 0.252 0.732 1.00 0.00 O ATOM 0 H GLU A 461 -0.255 -0.700 0.410 1.00 0.00 H new ATOM 0 HA GLU A 461 2.483 -0.785 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 461 1.107 0.906 -0.260 1.00 0.00 H new ATOM 0 HB3 GLU A 461 0.819 1.715 1.268 1.00 0.00 H new ATOM 0 HG2 GLU A 461 2.787 2.626 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 461 3.206 1.964 1.660 1.00 0.00 H new ATOM 223 N CYS A 462 0.116 0.342 3.336 1.00 0.00 N ATOM 224 CA CYS A 462 -0.208 0.581 4.737 1.00 0.00 C ATOM 225 C CYS A 462 -1.235 -0.431 5.238 1.00 0.00 C ATOM 226 O CYS A 462 -1.177 -0.874 6.384 1.00 0.00 O ATOM 227 CB CYS A 462 -0.744 2.002 4.923 1.00 0.00 C ATOM 228 SG CYS A 462 -2.154 2.412 3.845 1.00 0.00 S ATOM 0 H CYS A 462 -0.644 0.545 2.687 1.00 0.00 H new ATOM 0 HA CYS A 462 0.705 0.465 5.320 1.00 0.00 H new ATOM 0 HB2 CYS A 462 -1.045 2.132 5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 462 0.062 2.711 4.734 1.00 0.00 H new ATOM 0 HG CYS A 462 -1.943 1.934 2.654 1.00 0.00 H new ATOM 233 N GLY A 463 -2.175 -0.792 4.370 1.00 0.00 N ATOM 234 CA GLY A 463 -3.201 -1.748 4.742 1.00 0.00 C ATOM 235 C GLY A 463 -4.578 -1.121 4.818 1.00 0.00 C ATOM 236 O GLY A 463 -5.442 -1.589 5.560 1.00 0.00 O ATOM 0 H GLY A 463 -2.244 -0.439 3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 463 -3.215 -2.561 4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 463 -2.951 -2.187 5.708 1.00 0.00 H new ATOM 240 N LYS A 464 -4.785 -0.056 4.050 1.00 0.00 N ATOM 241 CA LYS A 464 -6.067 0.638 4.033 1.00 0.00 C ATOM 242 C LYS A 464 -6.940 0.141 2.885 1.00 0.00 C ATOM 243 O LYS A 464 -6.515 0.125 1.730 1.00 0.00 O ATOM 244 CB LYS A 464 -5.852 2.148 3.907 1.00 0.00 C ATOM 245 CG LYS A 464 -5.692 2.853 5.243 1.00 0.00 C ATOM 246 CD LYS A 464 -5.649 4.363 5.075 1.00 0.00 C ATOM 247 CE LYS A 464 -7.045 4.966 5.101 1.00 0.00 C ATOM 248 NZ LYS A 464 -7.496 5.261 6.490 1.00 0.00 N ATOM 0 H LYS A 464 -4.081 0.345 3.431 1.00 0.00 H new ATOM 0 HA LYS A 464 -6.578 0.427 4.973 1.00 0.00 H new ATOM 0 HB2 LYS A 464 -4.965 2.331 3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 464 -6.697 2.584 3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 464 -6.519 2.582 5.900 1.00 0.00 H new ATOM 0 HG3 LYS A 464 -4.776 2.514 5.727 1.00 0.00 H new ATOM 0 HD2 LYS A 464 -5.047 4.802 5.871 1.00 0.00 H new ATOM 0 HD3 LYS A 464 -5.161 4.612 4.132 1.00 0.00 H new ATOM 0 HE2 LYS A 464 -7.055 5.884 4.513 1.00 0.00 H new ATOM 0 HE3 LYS A 464 -7.747 4.278 4.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 464 -8.452 5.671 6.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 464 -7.511 4.381 7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 464 -6.841 5.937 6.931 1.00 0.00 H new ATOM 262 N VAL A 465 -8.164 -0.263 3.211 1.00 0.00 N ATOM 263 CA VAL A 465 -9.098 -0.758 2.206 1.00 0.00 C ATOM 264 C VAL A 465 -9.982 0.366 1.677 1.00 0.00 C ATOM 265 O VAL A 465 -10.280 1.324 2.390 1.00 0.00 O ATOM 266 CB VAL A 465 -9.993 -1.876 2.774 1.00 0.00 C ATOM 267 CG1 VAL A 465 -10.822 -2.510 1.668 1.00 0.00 C ATOM 268 CG2 VAL A 465 -9.149 -2.922 3.486 1.00 0.00 C ATOM 0 H VAL A 465 -8.532 -0.257 4.162 1.00 0.00 H new ATOM 0 HA VAL A 465 -8.500 -1.161 1.389 1.00 0.00 H new ATOM 0 HB VAL A 465 -10.677 -1.437 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 465 -11.448 -3.297 2.088 1.00 0.00 H new ATOM 0 HG12 VAL A 465 -11.454 -1.751 1.207 1.00 0.00 H new ATOM 0 HG13 VAL A 465 -10.159 -2.936 0.915 1.00 0.00 H new ATOM 0 HG21 VAL A 465 -9.797 -3.705 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 465 -8.440 -3.359 2.782 1.00 0.00 H new ATOM 0 HG23 VAL A 465 -8.604 -2.454 4.306 1.00 0.00 H new ATOM 278 N PHE A 466 -10.400 0.241 0.421 1.00 0.00 N ATOM 279 CA PHE A 466 -11.250 1.247 -0.205 1.00 0.00 C ATOM 280 C PHE A 466 -12.404 0.591 -0.958 1.00 0.00 C ATOM 281 O PHE A 466 -12.555 -0.631 -0.941 1.00 0.00 O ATOM 282 CB PHE A 466 -10.430 2.116 -1.161 1.00 0.00 C ATOM 283 CG PHE A 466 -9.386 2.946 -0.470 1.00 0.00 C ATOM 284 CD1 PHE A 466 -9.702 4.194 0.043 1.00 0.00 C ATOM 285 CD2 PHE A 466 -8.089 2.479 -0.334 1.00 0.00 C ATOM 286 CE1 PHE A 466 -8.744 4.960 0.679 1.00 0.00 C ATOM 287 CE2 PHE A 466 -7.127 3.240 0.302 1.00 0.00 C ATOM 288 CZ PHE A 466 -7.454 4.483 0.808 1.00 0.00 C ATOM 0 H PHE A 466 -10.164 -0.547 -0.183 1.00 0.00 H new ATOM 0 HA PHE A 466 -11.664 1.877 0.582 1.00 0.00 H new ATOM 0 HB2 PHE A 466 -9.945 1.475 -1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 466 -11.104 2.776 -1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 466 -10.709 4.572 -0.055 1.00 0.00 H new ATOM 0 HD2 PHE A 466 -7.827 1.509 -0.730 1.00 0.00 H new ATOM 0 HE1 PHE A 466 -9.003 5.931 1.075 1.00 0.00 H new ATOM 0 HE2 PHE A 466 -6.120 2.863 0.403 1.00 0.00 H new ATOM 0 HZ PHE A 466 -6.703 5.080 1.303 1.00 0.00 H new ATOM 298 N ARG A 467 -13.214 1.411 -1.619 1.00 0.00 N ATOM 299 CA ARG A 467 -14.354 0.912 -2.377 1.00 0.00 C ATOM 300 C ARG A 467 -13.958 0.609 -3.819 1.00 0.00 C ATOM 301 O ARG A 467 -13.831 -0.553 -4.207 1.00 0.00 O ATOM 302 CB ARG A 467 -15.495 1.931 -2.354 1.00 0.00 C ATOM 303 CG ARG A 467 -16.266 1.953 -1.045 1.00 0.00 C ATOM 304 CD ARG A 467 -17.274 3.091 -1.011 1.00 0.00 C ATOM 305 NE ARG A 467 -17.705 3.401 0.350 1.00 0.00 N ATOM 306 CZ ARG A 467 -16.965 4.083 1.217 1.00 0.00 C ATOM 307 NH1 ARG A 467 -15.765 4.525 0.867 1.00 0.00 N ATOM 308 NH2 ARG A 467 -17.426 4.325 2.438 1.00 0.00 N ATOM 0 H ARG A 467 -13.102 2.424 -1.645 1.00 0.00 H new ATOM 0 HA ARG A 467 -14.692 -0.013 -1.909 1.00 0.00 H new ATOM 0 HB2 ARG A 467 -15.087 2.924 -2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 467 -16.185 1.710 -3.168 1.00 0.00 H new ATOM 0 HG2 ARG A 467 -16.783 1.003 -0.910 1.00 0.00 H new ATOM 0 HG3 ARG A 467 -15.570 2.057 -0.213 1.00 0.00 H new ATOM 0 HD2 ARG A 467 -16.833 3.980 -1.463 1.00 0.00 H new ATOM 0 HD3 ARG A 467 -18.142 2.824 -1.614 1.00 0.00 H new ATOM 0 HE ARG A 467 -18.624 3.076 0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 467 -15.407 4.342 -0.071 1.00 0.00 H new ATOM 0 HH12 ARG A 467 -15.199 5.048 1.535 1.00 0.00 H new ATOM 0 HH21 ARG A 467 -18.349 3.987 2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 467 -16.857 4.849 3.103 1.00 0.00 H new ATOM 322 N ARG A 468 -13.764 1.661 -4.608 1.00 0.00 N ATOM 323 CA ARG A 468 -13.384 1.507 -6.007 1.00 0.00 C ATOM 324 C ARG A 468 -11.871 1.612 -6.173 1.00 0.00 C ATOM 325 O ARG A 468 -11.169 2.078 -5.277 1.00 0.00 O ATOM 326 CB ARG A 468 -14.077 2.567 -6.865 1.00 0.00 C ATOM 327 CG ARG A 468 -15.423 2.123 -7.413 1.00 0.00 C ATOM 328 CD ARG A 468 -16.344 3.308 -7.657 1.00 0.00 C ATOM 329 NE ARG A 468 -16.819 3.357 -9.037 1.00 0.00 N ATOM 330 CZ ARG A 468 -16.067 3.748 -10.060 1.00 0.00 C ATOM 331 NH1 ARG A 468 -14.811 4.121 -9.859 1.00 0.00 N ATOM 332 NH2 ARG A 468 -16.571 3.765 -11.287 1.00 0.00 N ATOM 0 H ARG A 468 -13.864 2.629 -4.302 1.00 0.00 H new ATOM 0 HA ARG A 468 -13.701 0.518 -6.338 1.00 0.00 H new ATOM 0 HB2 ARG A 468 -14.216 3.469 -6.270 1.00 0.00 H new ATOM 0 HB3 ARG A 468 -13.425 2.832 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 468 -15.275 1.578 -8.345 1.00 0.00 H new ATOM 0 HG3 ARG A 468 -15.893 1.434 -6.711 1.00 0.00 H new ATOM 0 HD2 ARG A 468 -17.198 3.249 -6.982 1.00 0.00 H new ATOM 0 HD3 ARG A 468 -15.816 4.232 -7.422 1.00 0.00 H new ATOM 0 HE ARG A 468 -17.781 3.076 -9.226 1.00 0.00 H new ATOM 0 HH11 ARG A 468 -14.420 4.108 -8.917 1.00 0.00 H new ATOM 0 HH12 ARG A 468 -14.236 4.421 -10.646 1.00 0.00 H new ATOM 0 HH21 ARG A 468 -17.537 3.478 -11.446 1.00 0.00 H new ATOM 0 HH22 ARG A 468 -15.993 4.065 -12.072 1.00 0.00 H new ATOM 346 N ASN A 469 -11.376 1.174 -7.327 1.00 0.00 N ATOM 347 CA ASN A 469 -9.946 1.217 -7.610 1.00 0.00 C ATOM 348 C ASN A 469 -9.449 2.658 -7.683 1.00 0.00 C ATOM 349 O ASN A 469 -8.300 2.947 -7.351 1.00 0.00 O ATOM 350 CB ASN A 469 -9.643 0.494 -8.924 1.00 0.00 C ATOM 351 CG ASN A 469 -9.937 1.355 -10.138 1.00 0.00 C ATOM 352 OD1 ASN A 469 -9.181 2.272 -10.460 1.00 0.00 O ATOM 353 ND2 ASN A 469 -11.039 1.061 -10.818 1.00 0.00 N ATOM 0 H ASN A 469 -11.944 0.786 -8.080 1.00 0.00 H new ATOM 0 HA ASN A 469 -9.425 0.712 -6.797 1.00 0.00 H new ATOM 0 HB2 ASN A 469 -8.595 0.196 -8.938 1.00 0.00 H new ATOM 0 HB3 ASN A 469 -10.235 -0.420 -8.978 1.00 0.00 H new ATOM 0 HD21 ASN A 469 -11.289 1.604 -11.644 1.00 0.00 H new ATOM 0 HD22 ASN A 469 -11.636 0.292 -10.514 1.00 0.00 H new ATOM 360 N SER A 470 -10.324 3.558 -8.120 1.00 0.00 N ATOM 361 CA SER A 470 -9.974 4.969 -8.240 1.00 0.00 C ATOM 362 C SER A 470 -9.605 5.554 -6.881 1.00 0.00 C ATOM 363 O SER A 470 -8.604 6.259 -6.746 1.00 0.00 O ATOM 364 CB SER A 470 -11.137 5.755 -8.848 1.00 0.00 C ATOM 365 OG SER A 470 -10.751 7.085 -9.150 1.00 0.00 O ATOM 0 H SER A 470 -11.280 3.336 -8.397 1.00 0.00 H new ATOM 0 HA SER A 470 -9.108 5.049 -8.898 1.00 0.00 H new ATOM 0 HB2 SER A 470 -11.481 5.258 -9.755 1.00 0.00 H new ATOM 0 HB3 SER A 470 -11.976 5.766 -8.152 1.00 0.00 H new ATOM 0 HG SER A 470 -11.511 7.566 -9.539 1.00 0.00 H new ATOM 371 N HIS A 471 -10.421 5.257 -5.874 1.00 0.00 N ATOM 372 CA HIS A 471 -10.181 5.753 -4.524 1.00 0.00 C ATOM 373 C HIS A 471 -8.791 5.355 -4.037 1.00 0.00 C ATOM 374 O HIS A 471 -8.142 6.099 -3.301 1.00 0.00 O ATOM 375 CB HIS A 471 -11.243 5.216 -3.564 1.00 0.00 C ATOM 376 CG HIS A 471 -12.602 5.805 -3.784 1.00 0.00 C ATOM 377 ND1 HIS A 471 -13.535 5.249 -4.634 1.00 0.00 N ATOM 378 CD2 HIS A 471 -13.185 6.908 -3.258 1.00 0.00 C ATOM 379 CE1 HIS A 471 -14.632 5.985 -4.622 1.00 0.00 C ATOM 380 NE2 HIS A 471 -14.445 6.998 -3.795 1.00 0.00 N ATOM 0 H HIS A 471 -11.254 4.676 -5.968 1.00 0.00 H new ATOM 0 HA HIS A 471 -10.240 6.841 -4.548 1.00 0.00 H new ATOM 0 HB2 HIS A 471 -11.304 4.133 -3.671 1.00 0.00 H new ATOM 0 HB3 HIS A 471 -10.930 5.418 -2.540 1.00 0.00 H new ATOM 0 HD2 HIS A 471 -12.741 7.590 -2.548 1.00 0.00 H new ATOM 0 HE1 HIS A 471 -15.529 5.791 -5.191 1.00 0.00 H new ATOM 0 HE2 HIS A 471 -15.126 7.729 -3.589 1.00 0.00 H new ATOM 388 N LEU A 472 -8.339 4.177 -4.453 1.00 0.00 N ATOM 389 CA LEU A 472 -7.025 3.679 -4.060 1.00 0.00 C ATOM 390 C LEU A 472 -5.927 4.307 -4.911 1.00 0.00 C ATOM 391 O LEU A 472 -4.861 4.657 -4.407 1.00 0.00 O ATOM 392 CB LEU A 472 -6.977 2.155 -4.188 1.00 0.00 C ATOM 393 CG LEU A 472 -5.646 1.493 -3.828 1.00 0.00 C ATOM 394 CD1 LEU A 472 -5.548 1.275 -2.326 1.00 0.00 C ATOM 395 CD2 LEU A 472 -5.488 0.175 -4.571 1.00 0.00 C ATOM 0 H LEU A 472 -8.863 3.549 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 472 -6.855 3.956 -3.020 1.00 0.00 H new ATOM 0 HB2 LEU A 472 -7.754 1.732 -3.551 1.00 0.00 H new ATOM 0 HB3 LEU A 472 -7.226 1.889 -5.215 1.00 0.00 H new ATOM 0 HG LEU A 472 -4.837 2.158 -4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 472 -4.595 0.803 -2.088 1.00 0.00 H new ATOM 0 HD12 LEU A 472 -5.616 2.235 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 472 -6.364 0.631 -1.998 1.00 0.00 H new ATOM 0 HD21 LEU A 472 -4.535 -0.282 -4.303 1.00 0.00 H new ATOM 0 HD22 LEU A 472 -6.302 -0.496 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 472 -5.513 0.358 -5.645 1.00 0.00 H new ATOM 407 N ALA A 473 -6.197 4.449 -6.205 1.00 0.00 N ATOM 408 CA ALA A 473 -5.233 5.039 -7.126 1.00 0.00 C ATOM 409 C ALA A 473 -4.731 6.382 -6.608 1.00 0.00 C ATOM 410 O ALA A 473 -3.552 6.710 -6.745 1.00 0.00 O ATOM 411 CB ALA A 473 -5.853 5.202 -8.506 1.00 0.00 C ATOM 0 H ALA A 473 -7.075 4.164 -6.639 1.00 0.00 H new ATOM 0 HA ALA A 473 -4.379 4.365 -7.201 1.00 0.00 H new ATOM 0 HB1 ALA A 473 -5.122 5.644 -9.183 1.00 0.00 H new ATOM 0 HB2 ALA A 473 -6.157 4.227 -8.886 1.00 0.00 H new ATOM 0 HB3 ALA A 473 -6.725 5.853 -8.439 1.00 0.00 H new ATOM 417 N ARG A 474 -5.632 7.157 -6.013 1.00 0.00 N ATOM 418 CA ARG A 474 -5.280 8.465 -5.476 1.00 0.00 C ATOM 419 C ARG A 474 -4.628 8.333 -4.103 1.00 0.00 C ATOM 420 O ARG A 474 -3.852 9.193 -3.686 1.00 0.00 O ATOM 421 CB ARG A 474 -6.523 9.352 -5.379 1.00 0.00 C ATOM 422 CG ARG A 474 -6.840 10.100 -6.663 1.00 0.00 C ATOM 423 CD ARG A 474 -6.169 11.464 -6.694 1.00 0.00 C ATOM 424 NE ARG A 474 -6.198 12.059 -8.027 1.00 0.00 N ATOM 425 CZ ARG A 474 -5.380 13.030 -8.417 1.00 0.00 C ATOM 426 NH1 ARG A 474 -4.473 13.513 -7.579 1.00 0.00 N ATOM 427 NH2 ARG A 474 -5.468 13.519 -9.647 1.00 0.00 N ATOM 0 H ARG A 474 -6.612 6.901 -5.891 1.00 0.00 H new ATOM 0 HA ARG A 474 -4.564 8.927 -6.156 1.00 0.00 H new ATOM 0 HB2 ARG A 474 -7.379 8.734 -5.108 1.00 0.00 H new ATOM 0 HB3 ARG A 474 -6.382 10.073 -4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 474 -6.510 9.512 -7.519 1.00 0.00 H new ATOM 0 HG3 ARG A 474 -7.919 10.222 -6.757 1.00 0.00 H new ATOM 0 HD2 ARG A 474 -6.668 12.129 -5.989 1.00 0.00 H new ATOM 0 HD3 ARG A 474 -5.135 11.367 -6.363 1.00 0.00 H new ATOM 0 HE ARG A 474 -6.884 11.710 -8.696 1.00 0.00 H new ATOM 0 HH11 ARG A 474 -4.402 13.139 -6.633 1.00 0.00 H new ATOM 0 HH12 ARG A 474 -3.846 14.259 -7.881 1.00 0.00 H new ATOM 0 HH21 ARG A 474 -6.164 13.149 -10.294 1.00 0.00 H new ATOM 0 HH22 ARG A 474 -4.839 14.265 -9.946 1.00 0.00 H new ATOM 441 N HIS A 475 -4.949 7.249 -3.403 1.00 0.00 N ATOM 442 CA HIS A 475 -4.395 7.003 -2.076 1.00 0.00 C ATOM 443 C HIS A 475 -2.912 6.654 -2.163 1.00 0.00 C ATOM 444 O HIS A 475 -2.148 6.917 -1.235 1.00 0.00 O ATOM 445 CB HIS A 475 -5.157 5.874 -1.383 1.00 0.00 C ATOM 446 CG HIS A 475 -4.530 5.428 -0.098 1.00 0.00 C ATOM 447 ND1 HIS A 475 -4.484 6.219 1.031 1.00 0.00 N ATOM 448 CD2 HIS A 475 -3.923 4.265 0.234 1.00 0.00 C ATOM 449 CE1 HIS A 475 -3.874 5.563 2.001 1.00 0.00 C ATOM 450 NE2 HIS A 475 -3.524 4.374 1.544 1.00 0.00 N ATOM 0 H HIS A 475 -5.590 6.527 -3.733 1.00 0.00 H new ATOM 0 HA HIS A 475 -4.502 7.916 -1.490 1.00 0.00 H new ATOM 0 HB2 HIS A 475 -6.177 6.204 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 475 -5.223 5.022 -2.060 1.00 0.00 H new ATOM 0 HD2 HIS A 475 -3.779 3.411 -0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 475 -3.692 5.935 2.998 1.00 0.00 H new ATOM 0 HE2 HIS A 475 -3.037 3.654 2.077 1.00 0.00 H new ATOM 458 N GLN A 476 -2.514 6.059 -3.283 1.00 0.00 N ATOM 459 CA GLN A 476 -1.123 5.672 -3.489 1.00 0.00 C ATOM 460 C GLN A 476 -0.223 6.901 -3.567 1.00 0.00 C ATOM 461 O GLN A 476 0.974 6.825 -3.287 1.00 0.00 O ATOM 462 CB GLN A 476 -0.987 4.843 -4.767 1.00 0.00 C ATOM 463 CG GLN A 476 -1.424 3.396 -4.604 1.00 0.00 C ATOM 464 CD GLN A 476 -0.931 2.507 -5.728 1.00 0.00 C ATOM 465 OE1 GLN A 476 0.135 1.898 -5.631 1.00 0.00 O ATOM 466 NE2 GLN A 476 -1.706 2.426 -6.803 1.00 0.00 N ATOM 0 H GLN A 476 -3.134 5.835 -4.061 1.00 0.00 H new ATOM 0 HA GLN A 476 -0.809 5.068 -2.638 1.00 0.00 H new ATOM 0 HB2 GLN A 476 -1.580 5.306 -5.555 1.00 0.00 H new ATOM 0 HB3 GLN A 476 0.052 4.865 -5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 476 -1.052 3.013 -3.654 1.00 0.00 H new ATOM 0 HG3 GLN A 476 -2.512 3.352 -4.562 1.00 0.00 H new ATOM 0 HE21 GLN A 476 -2.582 2.948 -6.841 1.00 0.00 H new ATOM 0 HE22 GLN A 476 -1.426 1.842 -7.591 1.00 0.00 H new ATOM 475 N LEU A 477 -0.805 8.032 -3.950 1.00 0.00 N ATOM 476 CA LEU A 477 -0.055 9.277 -4.065 1.00 0.00 C ATOM 477 C LEU A 477 0.651 9.611 -2.755 1.00 0.00 C ATOM 478 O LEU A 477 1.819 10.003 -2.750 1.00 0.00 O ATOM 479 CB LEU A 477 -0.988 10.423 -4.461 1.00 0.00 C ATOM 480 CG LEU A 477 -1.703 10.273 -5.804 1.00 0.00 C ATOM 481 CD1 LEU A 477 -2.498 11.528 -6.129 1.00 0.00 C ATOM 482 CD2 LEU A 477 -0.703 9.971 -6.910 1.00 0.00 C ATOM 0 H LEU A 477 -1.794 8.112 -4.186 1.00 0.00 H new ATOM 0 HA LEU A 477 0.700 9.147 -4.840 1.00 0.00 H new ATOM 0 HB2 LEU A 477 -1.742 10.537 -3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 477 -0.409 11.346 -4.482 1.00 0.00 H new ATOM 0 HG LEU A 477 -2.398 9.436 -5.732 1.00 0.00 H new ATOM 0 HD11 LEU A 477 -3.000 11.402 -7.088 1.00 0.00 H new ATOM 0 HD12 LEU A 477 -3.241 11.700 -5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 477 -1.823 12.383 -6.181 1.00 0.00 H new ATOM 0 HD21 LEU A 477 -1.230 9.867 -7.859 1.00 0.00 H new ATOM 0 HD22 LEU A 477 0.017 10.786 -6.982 1.00 0.00 H new ATOM 0 HD23 LEU A 477 -0.179 9.043 -6.683 1.00 0.00 H new ATOM 494 N ILE A 478 -0.063 9.452 -1.646 1.00 0.00 N ATOM 495 CA ILE A 478 0.496 9.733 -0.330 1.00 0.00 C ATOM 496 C ILE A 478 1.743 8.893 -0.072 1.00 0.00 C ATOM 497 O ILE A 478 2.585 9.250 0.753 1.00 0.00 O ATOM 498 CB ILE A 478 -0.530 9.465 0.787 1.00 0.00 C ATOM 499 CG1 ILE A 478 -0.117 10.186 2.072 1.00 0.00 C ATOM 500 CG2 ILE A 478 -0.667 7.970 1.032 1.00 0.00 C ATOM 501 CD1 ILE A 478 -1.122 10.043 3.194 1.00 0.00 C ATOM 0 H ILE A 478 -1.031 9.130 -1.633 1.00 0.00 H new ATOM 0 HA ILE A 478 0.764 10.790 -0.320 1.00 0.00 H new ATOM 0 HB ILE A 478 -1.499 9.852 0.471 1.00 0.00 H new ATOM 0 HG12 ILE A 478 0.845 9.796 2.405 1.00 0.00 H new ATOM 0 HG13 ILE A 478 0.026 11.245 1.855 1.00 0.00 H new ATOM 0 HG21 ILE A 478 -1.395 7.796 1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 478 -1.002 7.481 0.117 1.00 0.00 H new ATOM 0 HG23 ILE A 478 0.298 7.560 1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 478 -0.764 10.579 4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 478 -2.079 10.459 2.880 1.00 0.00 H new ATOM 0 HD13 ILE A 478 -1.247 8.988 3.438 1.00 0.00 H new