USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 187 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 415 CYS SG : rot -21:sc= -2.46 USER MOD Set 1.2: A 418 CYS SG : rot 179:sc= -0.199 USER MOD Set 1.3: A 431 HIS : no HE2:sc= -0.633 K(o=-6.6,f=-8.9) USER MOD Set 1.4: A 436 HIS : no HD1:sc= -3.26! C(o=-6.6!,f=-11!) USER MOD Single : A 413 TYR OH : rot 180:sc= 0 USER MOD Single : A 416 GLN :FLIP amide:sc= -0.0444 F(o=-0.71,f=-0.044) USER MOD Single : A 417 SER OG : rot 180:sc= 0 USER MOD Single : A 420 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0401) USER MOD Single : A 423 SER OG : rot 180:sc= 0 USER MOD Single : A 427 HIS : no HD1:sc= -4.65! C(o=-4.7!,f=-5.8!) USER MOD Single : A 429 ASN : amide:sc= -3.88! C(o=-3.9!,f=-6!) USER MOD Single : A 433 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 434 GLN :FLIP amide:sc= 0.747 F(o=-0.0097,f=0.75) USER MOD ----------------------------------------------------------------- ATOM 122 N PRO A 412 8.110 1.163 -11.423 1.00 0.00 N ATOM 123 CA PRO A 412 7.613 2.178 -12.357 1.00 0.00 C ATOM 124 C PRO A 412 6.157 2.548 -12.091 1.00 0.00 C ATOM 125 O PRO A 412 5.811 3.726 -12.008 1.00 0.00 O ATOM 126 CB PRO A 412 7.752 1.502 -13.723 1.00 0.00 C ATOM 127 CG PRO A 412 7.698 0.043 -13.431 1.00 0.00 C ATOM 128 CD PRO A 412 8.339 -0.134 -12.082 1.00 0.00 C ATOM 0 HA PRO A 412 8.164 3.115 -12.272 1.00 0.00 H new ATOM 0 HB2 PRO A 412 6.949 1.801 -14.396 1.00 0.00 H new ATOM 0 HB3 PRO A 412 8.690 1.775 -14.206 1.00 0.00 H new ATOM 0 HG2 PRO A 412 6.669 -0.316 -13.424 1.00 0.00 H new ATOM 0 HG3 PRO A 412 8.229 -0.527 -14.193 1.00 0.00 H new ATOM 0 HD2 PRO A 412 7.884 -0.953 -11.525 1.00 0.00 H new ATOM 0 HD3 PRO A 412 9.402 -0.359 -12.169 1.00 0.00 H new ATOM 136 N TYR A 413 5.310 1.534 -11.958 1.00 0.00 N ATOM 137 CA TYR A 413 3.891 1.752 -11.703 1.00 0.00 C ATOM 138 C TYR A 413 3.683 2.513 -10.397 1.00 0.00 C ATOM 139 O TYR A 413 3.650 1.920 -9.318 1.00 0.00 O ATOM 140 CB TYR A 413 3.149 0.415 -11.651 1.00 0.00 C ATOM 141 CG TYR A 413 3.115 -0.310 -12.977 1.00 0.00 C ATOM 142 CD1 TYR A 413 3.845 0.154 -14.064 1.00 0.00 C ATOM 143 CD2 TYR A 413 2.355 -1.461 -13.142 1.00 0.00 C ATOM 144 CE1 TYR A 413 3.817 -0.506 -15.277 1.00 0.00 C ATOM 145 CE2 TYR A 413 2.321 -2.128 -14.351 1.00 0.00 C ATOM 146 CZ TYR A 413 3.054 -1.646 -15.416 1.00 0.00 C ATOM 147 OH TYR A 413 3.024 -2.307 -16.623 1.00 0.00 O ATOM 0 H TYR A 413 5.581 0.553 -12.022 1.00 0.00 H new ATOM 0 HA TYR A 413 3.489 2.351 -12.520 1.00 0.00 H new ATOM 0 HB2 TYR A 413 3.624 -0.226 -10.908 1.00 0.00 H new ATOM 0 HB3 TYR A 413 2.127 0.589 -11.315 1.00 0.00 H new ATOM 0 HD1 TYR A 413 4.445 1.046 -13.959 1.00 0.00 H new ATOM 0 HD2 TYR A 413 1.781 -1.841 -12.310 1.00 0.00 H new ATOM 0 HE1 TYR A 413 4.390 -0.131 -16.112 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.724 -3.021 -14.462 1.00 0.00 H new ATOM 0 HH TYR A 413 2.440 -3.091 -16.552 1.00 0.00 H new ATOM 157 N ILE A 414 3.542 3.830 -10.503 1.00 0.00 N ATOM 158 CA ILE A 414 3.336 4.673 -9.332 1.00 0.00 C ATOM 159 C ILE A 414 1.880 5.112 -9.221 1.00 0.00 C ATOM 160 O ILE A 414 1.310 5.656 -10.168 1.00 0.00 O ATOM 161 CB ILE A 414 4.236 5.922 -9.371 1.00 0.00 C ATOM 162 CG1 ILE A 414 5.710 5.517 -9.320 1.00 0.00 C ATOM 163 CG2 ILE A 414 3.897 6.855 -8.219 1.00 0.00 C ATOM 164 CD1 ILE A 414 6.005 4.438 -8.301 1.00 0.00 C ATOM 0 H ILE A 414 3.567 4.336 -11.388 1.00 0.00 H new ATOM 0 HA ILE A 414 3.600 4.073 -8.461 1.00 0.00 H new ATOM 0 HB ILE A 414 4.057 6.452 -10.307 1.00 0.00 H new ATOM 0 HG12 ILE A 414 6.017 5.168 -10.306 1.00 0.00 H new ATOM 0 HG13 ILE A 414 6.312 6.396 -9.091 1.00 0.00 H new ATOM 0 HG21 ILE A 414 4.542 7.733 -8.260 1.00 0.00 H new ATOM 0 HG22 ILE A 414 2.855 7.166 -8.297 1.00 0.00 H new ATOM 0 HG23 ILE A 414 4.051 6.336 -7.273 1.00 0.00 H new ATOM 0 HD11 ILE A 414 7.069 4.201 -8.320 1.00 0.00 H new ATOM 0 HD12 ILE A 414 5.729 4.791 -7.307 1.00 0.00 H new ATOM 0 HD13 ILE A 414 5.430 3.544 -8.541 1.00 0.00 H new ATOM 176 N CYS A 415 1.283 4.874 -8.058 1.00 0.00 N ATOM 177 CA CYS A 415 -0.107 5.246 -7.821 1.00 0.00 C ATOM 178 C CYS A 415 -0.339 6.719 -8.149 1.00 0.00 C ATOM 179 O CYS A 415 0.377 7.593 -7.662 1.00 0.00 O ATOM 180 CB CYS A 415 -0.490 4.970 -6.366 1.00 0.00 C ATOM 181 SG CYS A 415 -2.283 5.019 -6.047 1.00 0.00 S ATOM 0 H CYS A 415 1.740 4.425 -7.264 1.00 0.00 H new ATOM 0 HA CYS A 415 -0.735 4.642 -8.476 1.00 0.00 H new ATOM 0 HB2 CYS A 415 -0.108 3.990 -6.080 1.00 0.00 H new ATOM 0 HB3 CYS A 415 0.002 5.703 -5.727 1.00 0.00 H new ATOM 0 HG CYS A 415 -2.872 5.701 -6.984 1.00 0.00 H new ATOM 186 N GLN A 416 -1.345 6.983 -8.976 1.00 0.00 N ATOM 187 CA GLN A 416 -1.671 8.349 -9.369 1.00 0.00 C ATOM 188 C GLN A 416 -2.641 8.984 -8.378 1.00 0.00 C ATOM 189 O GLN A 416 -3.343 9.940 -8.706 1.00 0.00 O ATOM 190 CB GLN A 416 -2.275 8.368 -10.774 1.00 0.00 C ATOM 191 CG GLN A 416 -1.348 7.811 -11.842 1.00 0.00 C ATOM 192 CD GLN A 416 -0.269 8.795 -12.249 1.00 0.00 C ATOM 193 OE1 GLN A 416 0.729 8.969 -11.389 1.00 0.00 O flip ATOM 194 NE2 GLN A 416 -0.330 9.392 -13.324 1.00 0.00 N flip ATOM 0 H GLN A 416 -1.948 6.270 -9.387 1.00 0.00 H new ATOM 0 HA GLN A 416 -0.748 8.929 -9.370 1.00 0.00 H new ATOM 0 HB2 GLN A 416 -3.200 7.791 -10.771 1.00 0.00 H new ATOM 0 HB3 GLN A 416 -2.540 9.393 -11.033 1.00 0.00 H new ATOM 0 HG2 GLN A 416 -0.881 6.898 -11.472 1.00 0.00 H new ATOM 0 HG3 GLN A 416 -1.934 7.537 -12.719 1.00 0.00 H new ATOM 0 HE21 GLN A 416 -1.115 9.228 -13.955 1.00 0.00 H new ATOM 0 HE22 GLN A 416 0.404 10.051 -13.584 1.00 0.00 H new ATOM 203 N SER A 417 -2.675 8.444 -7.163 1.00 0.00 N ATOM 204 CA SER A 417 -3.562 8.955 -6.125 1.00 0.00 C ATOM 205 C SER A 417 -2.762 9.474 -4.934 1.00 0.00 C ATOM 206 O SER A 417 -2.966 10.599 -4.476 1.00 0.00 O ATOM 207 CB SER A 417 -4.529 7.862 -5.667 1.00 0.00 C ATOM 208 OG SER A 417 -5.719 7.878 -6.436 1.00 0.00 O ATOM 0 H SER A 417 -2.099 7.653 -6.874 1.00 0.00 H new ATOM 0 HA SER A 417 -4.133 9.783 -6.545 1.00 0.00 H new ATOM 0 HB2 SER A 417 -4.049 6.887 -5.755 1.00 0.00 H new ATOM 0 HB3 SER A 417 -4.771 8.004 -4.614 1.00 0.00 H new ATOM 0 HG SER A 417 -6.319 7.169 -6.124 1.00 0.00 H new ATOM 214 N CYS A 418 -1.851 8.645 -4.435 1.00 0.00 N ATOM 215 CA CYS A 418 -1.019 9.018 -3.297 1.00 0.00 C ATOM 216 C CYS A 418 0.440 9.171 -3.717 1.00 0.00 C ATOM 217 O CYS A 418 1.101 10.145 -3.359 1.00 0.00 O ATOM 218 CB CYS A 418 -1.135 7.969 -2.190 1.00 0.00 C ATOM 219 SG CYS A 418 -0.686 6.283 -2.712 1.00 0.00 S ATOM 0 H CYS A 418 -1.670 7.710 -4.801 1.00 0.00 H new ATOM 0 HA CYS A 418 -1.372 9.977 -2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 418 -0.495 8.262 -1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 418 -2.159 7.962 -1.817 1.00 0.00 H new ATOM 0 HG CYS A 418 -0.795 5.472 -1.701 1.00 0.00 H new ATOM 224 N GLY A 419 0.936 8.201 -4.479 1.00 0.00 N ATOM 225 CA GLY A 419 2.313 8.246 -4.936 1.00 0.00 C ATOM 226 C GLY A 419 3.051 6.946 -4.682 1.00 0.00 C ATOM 227 O GLY A 419 4.269 6.873 -4.846 1.00 0.00 O ATOM 0 H GLY A 419 0.409 7.384 -4.788 1.00 0.00 H new ATOM 0 HA2 GLY A 419 2.331 8.468 -6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 419 2.834 9.060 -4.432 1.00 0.00 H new ATOM 231 N LYS A 420 2.313 5.917 -4.280 1.00 0.00 N ATOM 232 CA LYS A 420 2.903 4.613 -4.003 1.00 0.00 C ATOM 233 C LYS A 420 3.527 4.020 -5.262 1.00 0.00 C ATOM 234 O LYS A 420 3.499 4.633 -6.328 1.00 0.00 O ATOM 235 CB LYS A 420 1.844 3.659 -3.447 1.00 0.00 C ATOM 236 CG LYS A 420 1.732 3.690 -1.932 1.00 0.00 C ATOM 237 CD LYS A 420 1.099 2.418 -1.394 1.00 0.00 C ATOM 238 CE LYS A 420 0.778 2.540 0.088 1.00 0.00 C ATOM 239 NZ LYS A 420 2.004 2.747 0.907 1.00 0.00 N ATOM 0 H LYS A 420 1.304 5.961 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 420 3.688 4.748 -3.259 1.00 0.00 H new ATOM 0 HB2 LYS A 420 0.876 3.912 -3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 420 2.079 2.643 -3.765 1.00 0.00 H new ATOM 0 HG2 LYS A 420 2.723 3.817 -1.495 1.00 0.00 H new ATOM 0 HG3 LYS A 420 1.137 4.551 -1.628 1.00 0.00 H new ATOM 0 HD2 LYS A 420 0.186 2.202 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 420 1.775 1.578 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 420 0.093 3.373 0.243 1.00 0.00 H new ATOM 0 HE3 LYS A 420 0.265 1.639 0.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 420 1.755 2.723 1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 420 2.690 1.993 0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 420 2.424 3.670 0.676 1.00 0.00 H new ATOM 253 N GLY A 421 4.089 2.822 -5.130 1.00 0.00 N ATOM 254 CA GLY A 421 4.710 2.165 -6.265 1.00 0.00 C ATOM 255 C GLY A 421 4.534 0.660 -6.232 1.00 0.00 C ATOM 256 O GLY A 421 4.587 0.045 -5.167 1.00 0.00 O ATOM 0 H GLY A 421 4.125 2.295 -4.257 1.00 0.00 H new ATOM 0 HA2 GLY A 421 4.281 2.558 -7.187 1.00 0.00 H new ATOM 0 HA3 GLY A 421 5.774 2.403 -6.281 1.00 0.00 H new ATOM 260 N PHE A 422 4.323 0.065 -7.402 1.00 0.00 N ATOM 261 CA PHE A 422 4.136 -1.378 -7.502 1.00 0.00 C ATOM 262 C PHE A 422 4.903 -1.944 -8.694 1.00 0.00 C ATOM 263 O PHE A 422 5.327 -1.204 -9.581 1.00 0.00 O ATOM 264 CB PHE A 422 2.649 -1.713 -7.632 1.00 0.00 C ATOM 265 CG PHE A 422 1.835 -1.301 -6.439 1.00 0.00 C ATOM 266 CD1 PHE A 422 1.599 0.039 -6.175 1.00 0.00 C ATOM 267 CD2 PHE A 422 1.306 -2.252 -5.582 1.00 0.00 C ATOM 268 CE1 PHE A 422 0.851 0.421 -5.077 1.00 0.00 C ATOM 269 CE2 PHE A 422 0.557 -1.876 -4.483 1.00 0.00 C ATOM 270 CZ PHE A 422 0.328 -0.538 -4.231 1.00 0.00 C ATOM 0 H PHE A 422 4.277 0.559 -8.293 1.00 0.00 H new ATOM 0 HA PHE A 422 4.526 -1.834 -6.592 1.00 0.00 H new ATOM 0 HB2 PHE A 422 2.251 -1.223 -8.520 1.00 0.00 H new ATOM 0 HB3 PHE A 422 2.539 -2.787 -7.784 1.00 0.00 H new ATOM 0 HD1 PHE A 422 2.004 0.793 -6.834 1.00 0.00 H new ATOM 0 HD2 PHE A 422 1.481 -3.300 -5.775 1.00 0.00 H new ATOM 0 HE1 PHE A 422 0.676 1.468 -4.881 1.00 0.00 H new ATOM 0 HE2 PHE A 422 0.151 -2.628 -3.822 1.00 0.00 H new ATOM 0 HZ PHE A 422 -0.259 -0.242 -3.374 1.00 0.00 H new ATOM 280 N SER A 423 5.076 -3.262 -8.706 1.00 0.00 N ATOM 281 CA SER A 423 5.795 -3.928 -9.786 1.00 0.00 C ATOM 282 C SER A 423 4.826 -4.463 -10.835 1.00 0.00 C ATOM 283 O SER A 423 5.169 -4.578 -12.012 1.00 0.00 O ATOM 284 CB SER A 423 6.646 -5.072 -9.231 1.00 0.00 C ATOM 285 OG SER A 423 7.902 -4.600 -8.776 1.00 0.00 O ATOM 0 H SER A 423 4.728 -3.889 -7.981 1.00 0.00 H new ATOM 0 HA SER A 423 6.448 -3.195 -10.260 1.00 0.00 H new ATOM 0 HB2 SER A 423 6.118 -5.557 -8.410 1.00 0.00 H new ATOM 0 HB3 SER A 423 6.796 -5.826 -10.004 1.00 0.00 H new ATOM 0 HG SER A 423 8.426 -5.350 -8.425 1.00 0.00 H new ATOM 291 N ARG A 424 3.613 -4.787 -10.400 1.00 0.00 N ATOM 292 CA ARG A 424 2.593 -5.311 -11.301 1.00 0.00 C ATOM 293 C ARG A 424 1.424 -4.338 -11.424 1.00 0.00 C ATOM 294 O ARG A 424 1.140 -3.553 -10.518 1.00 0.00 O ATOM 295 CB ARG A 424 2.090 -6.668 -10.803 1.00 0.00 C ATOM 296 CG ARG A 424 3.197 -7.690 -10.599 1.00 0.00 C ATOM 297 CD ARG A 424 3.438 -8.508 -11.858 1.00 0.00 C ATOM 298 NE ARG A 424 4.828 -8.945 -11.968 1.00 0.00 N ATOM 299 CZ ARG A 424 5.384 -9.343 -13.107 1.00 0.00 C ATOM 300 NH1 ARG A 424 4.673 -9.360 -14.226 1.00 0.00 N ATOM 301 NH2 ARG A 424 6.654 -9.726 -13.127 1.00 0.00 N ATOM 0 H ARG A 424 3.312 -4.696 -9.430 1.00 0.00 H new ATOM 0 HA ARG A 424 3.044 -5.437 -12.285 1.00 0.00 H new ATOM 0 HB2 ARG A 424 1.560 -6.526 -9.861 1.00 0.00 H new ATOM 0 HB3 ARG A 424 1.369 -7.064 -11.518 1.00 0.00 H new ATOM 0 HG2 ARG A 424 4.117 -7.180 -10.314 1.00 0.00 H new ATOM 0 HG3 ARG A 424 2.933 -8.355 -9.777 1.00 0.00 H new ATOM 0 HD2 ARG A 424 2.783 -9.379 -11.855 1.00 0.00 H new ATOM 0 HD3 ARG A 424 3.174 -7.914 -12.733 1.00 0.00 H new ATOM 0 HE ARG A 424 5.402 -8.944 -11.125 1.00 0.00 H new ATOM 0 HH11 ARG A 424 3.696 -9.067 -14.214 1.00 0.00 H new ATOM 0 HH12 ARG A 424 5.103 -9.666 -15.099 1.00 0.00 H new ATOM 0 HH21 ARG A 424 7.204 -9.715 -12.268 1.00 0.00 H new ATOM 0 HH22 ARG A 424 7.081 -10.032 -14.002 1.00 0.00 H new ATOM 315 N PRO A 425 0.730 -4.387 -12.571 1.00 0.00 N ATOM 316 CA PRO A 425 -0.418 -3.517 -12.839 1.00 0.00 C ATOM 317 C PRO A 425 -1.626 -3.870 -11.979 1.00 0.00 C ATOM 318 O PRO A 425 -2.353 -2.988 -11.521 1.00 0.00 O ATOM 319 CB PRO A 425 -0.720 -3.775 -14.317 1.00 0.00 C ATOM 320 CG PRO A 425 -0.191 -5.143 -14.579 1.00 0.00 C ATOM 321 CD PRO A 425 1.014 -5.297 -13.693 1.00 0.00 C ATOM 0 HA PRO A 425 -0.201 -2.474 -12.610 1.00 0.00 H new ATOM 0 HB2 PRO A 425 -1.790 -3.719 -14.518 1.00 0.00 H new ATOM 0 HB3 PRO A 425 -0.237 -3.035 -14.955 1.00 0.00 H new ATOM 0 HG2 PRO A 425 -0.941 -5.901 -14.353 1.00 0.00 H new ATOM 0 HG3 PRO A 425 0.078 -5.263 -15.628 1.00 0.00 H new ATOM 0 HD2 PRO A 425 1.136 -6.326 -13.355 1.00 0.00 H new ATOM 0 HD3 PRO A 425 1.932 -5.021 -14.212 1.00 0.00 H new ATOM 329 N ASP A 426 -1.835 -5.164 -11.762 1.00 0.00 N ATOM 330 CA ASP A 426 -2.955 -5.633 -10.955 1.00 0.00 C ATOM 331 C ASP A 426 -2.734 -5.313 -9.480 1.00 0.00 C ATOM 332 O ASP A 426 -3.663 -4.923 -8.772 1.00 0.00 O ATOM 333 CB ASP A 426 -3.149 -7.139 -11.139 1.00 0.00 C ATOM 334 CG ASP A 426 -3.474 -7.509 -12.573 1.00 0.00 C ATOM 335 OD1 ASP A 426 -2.651 -7.211 -13.464 1.00 0.00 O ATOM 336 OD2 ASP A 426 -4.550 -8.098 -12.804 1.00 0.00 O ATOM 0 H ASP A 426 -1.243 -5.907 -12.134 1.00 0.00 H new ATOM 0 HA ASP A 426 -3.854 -5.115 -11.290 1.00 0.00 H new ATOM 0 HB2 ASP A 426 -2.243 -7.660 -10.829 1.00 0.00 H new ATOM 0 HB3 ASP A 426 -3.953 -7.481 -10.487 1.00 0.00 H new ATOM 341 N HIS A 427 -1.497 -5.481 -9.023 1.00 0.00 N ATOM 342 CA HIS A 427 -1.153 -5.210 -7.631 1.00 0.00 C ATOM 343 C HIS A 427 -1.470 -3.764 -7.264 1.00 0.00 C ATOM 344 O HIS A 427 -2.035 -3.490 -6.205 1.00 0.00 O ATOM 345 CB HIS A 427 0.328 -5.498 -7.385 1.00 0.00 C ATOM 346 CG HIS A 427 0.669 -6.956 -7.419 1.00 0.00 C ATOM 347 ND1 HIS A 427 1.915 -7.430 -7.772 1.00 0.00 N ATOM 348 CD2 HIS A 427 -0.082 -8.047 -7.140 1.00 0.00 C ATOM 349 CE1 HIS A 427 1.915 -8.749 -7.710 1.00 0.00 C ATOM 350 NE2 HIS A 427 0.716 -9.149 -7.329 1.00 0.00 N ATOM 0 H HIS A 427 -0.717 -5.803 -9.595 1.00 0.00 H new ATOM 0 HA HIS A 427 -1.753 -5.866 -7.000 1.00 0.00 H new ATOM 0 HB2 HIS A 427 0.921 -4.977 -8.137 1.00 0.00 H new ATOM 0 HB3 HIS A 427 0.613 -5.089 -6.416 1.00 0.00 H new ATOM 0 HD2 HIS A 427 -1.116 -8.050 -6.827 1.00 0.00 H new ATOM 0 HE1 HIS A 427 2.754 -9.392 -7.933 1.00 0.00 H new ATOM 0 HE2 HIS A 427 0.429 -10.119 -7.196 1.00 0.00 H new ATOM 358 N LEU A 428 -1.103 -2.841 -8.147 1.00 0.00 N ATOM 359 CA LEU A 428 -1.348 -1.421 -7.916 1.00 0.00 C ATOM 360 C LEU A 428 -2.843 -1.119 -7.914 1.00 0.00 C ATOM 361 O LEU A 428 -3.341 -0.403 -7.047 1.00 0.00 O ATOM 362 CB LEU A 428 -0.647 -0.582 -8.986 1.00 0.00 C ATOM 363 CG LEU A 428 -1.274 0.780 -9.288 1.00 0.00 C ATOM 364 CD1 LEU A 428 -1.246 1.666 -8.052 1.00 0.00 C ATOM 365 CD2 LEU A 428 -0.554 1.453 -10.447 1.00 0.00 C ATOM 0 H LEU A 428 -0.635 -3.050 -9.029 1.00 0.00 H new ATOM 0 HA LEU A 428 -0.943 -1.162 -6.938 1.00 0.00 H new ATOM 0 HB2 LEU A 428 0.386 -0.423 -8.676 1.00 0.00 H new ATOM 0 HB3 LEU A 428 -0.617 -1.159 -9.910 1.00 0.00 H new ATOM 0 HG LEU A 428 -2.314 0.625 -9.574 1.00 0.00 H new ATOM 0 HD11 LEU A 428 -1.696 2.631 -8.286 1.00 0.00 H new ATOM 0 HD12 LEU A 428 -1.808 1.188 -7.249 1.00 0.00 H new ATOM 0 HD13 LEU A 428 -0.214 1.815 -7.734 1.00 0.00 H new ATOM 0 HD21 LEU A 428 -1.013 2.421 -10.648 1.00 0.00 H new ATOM 0 HD22 LEU A 428 0.495 1.596 -10.190 1.00 0.00 H new ATOM 0 HD23 LEU A 428 -0.628 0.825 -11.335 1.00 0.00 H new ATOM 377 N ASN A 429 -3.554 -1.673 -8.891 1.00 0.00 N ATOM 378 CA ASN A 429 -4.993 -1.465 -9.002 1.00 0.00 C ATOM 379 C ASN A 429 -5.690 -1.769 -7.679 1.00 0.00 C ATOM 380 O ASN A 429 -6.408 -0.930 -7.137 1.00 0.00 O ATOM 381 CB ASN A 429 -5.573 -2.345 -10.111 1.00 0.00 C ATOM 382 CG ASN A 429 -4.867 -2.143 -11.438 1.00 0.00 C ATOM 383 OD1 ASN A 429 -4.654 -3.093 -12.191 1.00 0.00 O ATOM 384 ND2 ASN A 429 -4.500 -0.901 -11.730 1.00 0.00 N ATOM 0 H ASN A 429 -3.157 -2.269 -9.617 1.00 0.00 H new ATOM 0 HA ASN A 429 -5.165 -0.418 -9.251 1.00 0.00 H new ATOM 0 HB2 ASN A 429 -5.497 -3.392 -9.818 1.00 0.00 H new ATOM 0 HB3 ASN A 429 -6.634 -2.124 -10.229 1.00 0.00 H new ATOM 0 HD21 ASN A 429 -4.021 -0.704 -12.609 1.00 0.00 H new ATOM 0 HD22 ASN A 429 -4.697 -0.144 -11.076 1.00 0.00 H new ATOM 391 N GLY A 430 -5.472 -2.976 -7.165 1.00 0.00 N ATOM 392 CA GLY A 430 -6.085 -3.369 -5.910 1.00 0.00 C ATOM 393 C GLY A 430 -5.931 -2.314 -4.833 1.00 0.00 C ATOM 394 O GLY A 430 -6.862 -2.055 -4.069 1.00 0.00 O ATOM 0 H GLY A 430 -4.882 -3.688 -7.595 1.00 0.00 H new ATOM 0 HA2 GLY A 430 -7.145 -3.565 -6.073 1.00 0.00 H new ATOM 0 HA3 GLY A 430 -5.637 -4.302 -5.567 1.00 0.00 H new ATOM 398 N HIS A 431 -4.752 -1.704 -4.770 1.00 0.00 N ATOM 399 CA HIS A 431 -4.478 -0.671 -3.777 1.00 0.00 C ATOM 400 C HIS A 431 -5.369 0.547 -4.000 1.00 0.00 C ATOM 401 O HIS A 431 -5.873 1.143 -3.047 1.00 0.00 O ATOM 402 CB HIS A 431 -3.007 -0.258 -3.832 1.00 0.00 C ATOM 403 CG HIS A 431 -2.761 1.144 -3.367 1.00 0.00 C ATOM 404 ND1 HIS A 431 -2.618 1.483 -2.038 1.00 0.00 N ATOM 405 CD2 HIS A 431 -2.630 2.298 -4.063 1.00 0.00 C ATOM 406 CE1 HIS A 431 -2.412 2.784 -1.936 1.00 0.00 C ATOM 407 NE2 HIS A 431 -2.414 3.302 -3.151 1.00 0.00 N ATOM 0 H HIS A 431 -3.971 -1.907 -5.394 1.00 0.00 H new ATOM 0 HA HIS A 431 -4.695 -1.083 -2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 431 -2.422 -0.943 -3.218 1.00 0.00 H new ATOM 0 HB3 HIS A 431 -2.647 -0.361 -4.856 1.00 0.00 H new ATOM 0 HD1 HIS A 431 -2.664 0.831 -1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 431 -2.685 2.408 -5.136 1.00 0.00 H new ATOM 0 HE1 HIS A 431 -2.267 3.331 -1.016 1.00 0.00 H new ATOM 415 N ILE A 432 -5.558 0.912 -5.264 1.00 0.00 N ATOM 416 CA ILE A 432 -6.388 2.059 -5.611 1.00 0.00 C ATOM 417 C ILE A 432 -7.867 1.749 -5.406 1.00 0.00 C ATOM 418 O ILE A 432 -8.682 2.652 -5.213 1.00 0.00 O ATOM 419 CB ILE A 432 -6.165 2.494 -7.071 1.00 0.00 C ATOM 420 CG1 ILE A 432 -4.668 2.579 -7.377 1.00 0.00 C ATOM 421 CG2 ILE A 432 -6.841 3.832 -7.335 1.00 0.00 C ATOM 422 CD1 ILE A 432 -4.363 3.089 -8.768 1.00 0.00 C ATOM 0 H ILE A 432 -5.148 0.430 -6.064 1.00 0.00 H new ATOM 0 HA ILE A 432 -6.094 2.873 -4.949 1.00 0.00 H new ATOM 0 HB ILE A 432 -6.610 1.748 -7.729 1.00 0.00 H new ATOM 0 HG12 ILE A 432 -4.193 3.234 -6.647 1.00 0.00 H new ATOM 0 HG13 ILE A 432 -4.224 1.591 -7.256 1.00 0.00 H new ATOM 0 HG21 ILE A 432 -6.674 4.126 -8.371 1.00 0.00 H new ATOM 0 HG22 ILE A 432 -7.912 3.741 -7.151 1.00 0.00 H new ATOM 0 HG23 ILE A 432 -6.422 4.589 -6.672 1.00 0.00 H new ATOM 0 HD11 ILE A 432 -3.283 3.123 -8.915 1.00 0.00 H new ATOM 0 HD12 ILE A 432 -4.809 2.422 -9.506 1.00 0.00 H new ATOM 0 HD13 ILE A 432 -4.777 4.090 -8.887 1.00 0.00 H new ATOM 434 N LYS A 433 -8.208 0.465 -5.446 1.00 0.00 N ATOM 435 CA LYS A 433 -9.589 0.034 -5.262 1.00 0.00 C ATOM 436 C LYS A 433 -9.807 -0.503 -3.851 1.00 0.00 C ATOM 437 O LYS A 433 -10.920 -0.881 -3.487 1.00 0.00 O ATOM 438 CB LYS A 433 -9.950 -1.041 -6.289 1.00 0.00 C ATOM 439 CG LYS A 433 -11.236 -1.783 -5.967 1.00 0.00 C ATOM 440 CD LYS A 433 -11.767 -2.530 -7.178 1.00 0.00 C ATOM 441 CE LYS A 433 -13.025 -3.317 -6.841 1.00 0.00 C ATOM 442 NZ LYS A 433 -13.798 -3.678 -8.061 1.00 0.00 N ATOM 0 H LYS A 433 -7.547 -0.295 -5.604 1.00 0.00 H new ATOM 0 HA LYS A 433 -10.236 0.899 -5.407 1.00 0.00 H new ATOM 0 HB2 LYS A 433 -10.044 -0.577 -7.271 1.00 0.00 H new ATOM 0 HB3 LYS A 433 -9.133 -1.759 -6.353 1.00 0.00 H new ATOM 0 HG2 LYS A 433 -11.057 -2.487 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 433 -11.987 -1.075 -5.617 1.00 0.00 H new ATOM 0 HD2 LYS A 433 -11.983 -1.822 -7.978 1.00 0.00 H new ATOM 0 HD3 LYS A 433 -11.001 -3.209 -7.552 1.00 0.00 H new ATOM 0 HE2 LYS A 433 -12.752 -4.225 -6.303 1.00 0.00 H new ATOM 0 HE3 LYS A 433 -13.654 -2.728 -6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 433 -14.647 -4.213 -7.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 433 -14.081 -2.812 -8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 433 -13.207 -4.262 -8.686 1.00 0.00 H new ATOM 456 N GLN A 434 -8.738 -0.531 -3.061 1.00 0.00 N ATOM 457 CA GLN A 434 -8.815 -1.021 -1.690 1.00 0.00 C ATOM 458 C GLN A 434 -8.510 0.095 -0.696 1.00 0.00 C ATOM 459 O GLN A 434 -8.988 0.077 0.439 1.00 0.00 O ATOM 460 CB GLN A 434 -7.840 -2.182 -1.486 1.00 0.00 C ATOM 461 CG GLN A 434 -7.817 -2.713 -0.061 1.00 0.00 C ATOM 462 CD GLN A 434 -9.161 -3.257 0.381 1.00 0.00 C ATOM 463 OE1 GLN A 434 -9.391 -4.541 0.134 1.00 0.00 O flip ATOM 464 NE2 GLN A 434 -9.984 -2.530 0.939 1.00 0.00 N flip ATOM 0 H GLN A 434 -7.809 -0.220 -3.347 1.00 0.00 H new ATOM 0 HA GLN A 434 -9.831 -1.373 -1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 434 -8.107 -2.993 -2.163 1.00 0.00 H new ATOM 0 HB3 GLN A 434 -6.837 -1.856 -1.760 1.00 0.00 H new ATOM 0 HG2 GLN A 434 -7.067 -3.500 0.017 1.00 0.00 H new ATOM 0 HG3 GLN A 434 -7.512 -1.914 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 434 -9.765 -1.548 1.109 1.00 0.00 H new ATOM 0 HE22 GLN A 434 -10.885 -2.910 1.231 1.00 0.00 H new ATOM 473 N VAL A 435 -7.712 1.065 -1.129 1.00 0.00 N ATOM 474 CA VAL A 435 -7.344 2.190 -0.277 1.00 0.00 C ATOM 475 C VAL A 435 -7.904 3.499 -0.823 1.00 0.00 C ATOM 476 O VAL A 435 -8.316 4.375 -0.063 1.00 0.00 O ATOM 477 CB VAL A 435 -5.815 2.315 -0.142 1.00 0.00 C ATOM 478 CG1 VAL A 435 -5.455 3.367 0.896 1.00 0.00 C ATOM 479 CG2 VAL A 435 -5.201 0.970 0.215 1.00 0.00 C ATOM 0 H VAL A 435 -7.308 1.095 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 435 -7.773 1.997 0.706 1.00 0.00 H new ATOM 0 HB VAL A 435 -5.407 2.632 -1.102 1.00 0.00 H new ATOM 0 HG11 VAL A 435 -4.371 3.441 0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 435 -5.863 4.331 0.593 1.00 0.00 H new ATOM 0 HG13 VAL A 435 -5.873 3.083 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 435 -4.120 1.076 0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 435 -5.613 0.622 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 435 -5.429 0.247 -0.568 1.00 0.00 H new ATOM 489 N HIS A 436 -7.916 3.625 -2.147 1.00 0.00 N ATOM 490 CA HIS A 436 -8.426 4.827 -2.796 1.00 0.00 C ATOM 491 C HIS A 436 -9.860 4.619 -3.274 1.00 0.00 C ATOM 492 O HIS A 436 -10.375 5.392 -4.083 1.00 0.00 O ATOM 493 CB HIS A 436 -7.534 5.213 -3.976 1.00 0.00 C ATOM 494 CG HIS A 436 -6.168 5.673 -3.568 1.00 0.00 C ATOM 495 ND1 HIS A 436 -5.955 6.715 -2.690 1.00 0.00 N ATOM 496 CD2 HIS A 436 -4.940 5.225 -3.922 1.00 0.00 C ATOM 497 CE1 HIS A 436 -4.657 6.889 -2.523 1.00 0.00 C ATOM 498 NE2 HIS A 436 -4.018 5.998 -3.259 1.00 0.00 N ATOM 0 H HIS A 436 -7.578 2.909 -2.791 1.00 0.00 H new ATOM 0 HA HIS A 436 -8.418 5.636 -2.065 1.00 0.00 H new ATOM 0 HB2 HIS A 436 -7.436 4.356 -4.642 1.00 0.00 H new ATOM 0 HB3 HIS A 436 -8.021 6.005 -4.545 1.00 0.00 H new ATOM 0 HD2 HIS A 436 -4.726 4.412 -4.599 1.00 0.00 H new ATOM 0 HE1 HIS A 436 -4.196 7.634 -1.891 1.00 0.00 H new ATOM 0 HE2 HIS A 436 -3.005 5.900 -3.325 1.00 0.00 H new