USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 810 CYS SG : rot 80:sc= 0.406 USER MOD Set 1.2: A 813 CYS SG : rot -39:sc= 0.19 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.31! K(o=-1.7!,f=-4.2) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= -0.103 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.977 -3.574 -4.410 1.00 0.00 N ATOM 136 CA TYR A 808 -2.104 -2.455 -3.484 1.00 0.00 C ATOM 137 C TYR A 808 -3.506 -1.856 -3.543 1.00 0.00 C ATOM 138 O TYR A 808 -4.106 -1.758 -4.613 1.00 0.00 O ATOM 139 CB TYR A 808 -1.064 -1.380 -3.805 1.00 0.00 C ATOM 140 CG TYR A 808 0.314 -1.935 -4.083 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.177 -2.257 -3.042 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.754 -2.136 -5.385 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.438 -2.764 -3.291 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.013 -2.644 -5.643 1.00 0.00 C ATOM 145 CZ TYR A 808 2.851 -2.956 -4.593 1.00 0.00 C ATOM 146 OH TYR A 808 4.106 -3.460 -4.846 1.00 0.00 O ATOM 0 HA TYR A 808 -1.930 -2.829 -2.475 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.399 -0.810 -4.672 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -1.004 -0.683 -2.969 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.857 -2.108 -2.021 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.101 -1.891 -6.210 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.097 -3.009 -2.471 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.339 -2.796 -6.661 1.00 0.00 H new ATOM 0 HH TYR A 808 4.239 -3.535 -5.814 1.00 0.00 H new ATOM 156 N GLU A 809 -4.021 -1.455 -2.385 1.00 0.00 N ATOM 157 CA GLU A 809 -5.352 -0.865 -2.304 1.00 0.00 C ATOM 158 C GLU A 809 -5.452 0.093 -1.121 1.00 0.00 C ATOM 159 O GLU A 809 -5.486 -0.332 0.035 1.00 0.00 O ATOM 160 CB GLU A 809 -6.413 -1.961 -2.179 1.00 0.00 C ATOM 161 CG GLU A 809 -7.751 -1.586 -2.793 1.00 0.00 C ATOM 162 CD GLU A 809 -8.676 -2.778 -2.948 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.592 -3.464 -3.988 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.484 -3.024 -2.028 1.00 0.00 O ATOM 0 H GLU A 809 -3.537 -1.528 -1.490 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.528 -0.302 -3.220 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.044 -2.868 -2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.559 -2.195 -1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.235 -0.834 -2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.584 -1.131 -3.769 1.00 0.00 H new ATOM 171 N CYS A 810 -5.499 1.387 -1.417 1.00 0.00 N ATOM 172 CA CYS A 810 -5.594 2.407 -0.379 1.00 0.00 C ATOM 173 C CYS A 810 -6.453 1.920 0.784 1.00 0.00 C ATOM 174 O CYS A 810 -7.337 1.083 0.609 1.00 0.00 O ATOM 175 CB CYS A 810 -6.180 3.697 -0.956 1.00 0.00 C ATOM 176 SG CYS A 810 -5.993 5.148 0.130 1.00 0.00 S ATOM 0 H CYS A 810 -5.473 1.755 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.589 2.607 -0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.699 3.907 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.240 3.543 -1.160 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.788 5.622 0.017 1.00 0.00 H new ATOM 181 N ASN A 811 -6.186 2.452 1.973 1.00 0.00 N ATOM 182 CA ASN A 811 -6.934 2.072 3.166 1.00 0.00 C ATOM 183 C ASN A 811 -7.940 3.155 3.544 1.00 0.00 C ATOM 184 O ASN A 811 -9.038 2.858 4.013 1.00 0.00 O ATOM 185 CB ASN A 811 -5.978 1.818 4.333 1.00 0.00 C ATOM 186 CG ASN A 811 -6.609 0.972 5.423 1.00 0.00 C ATOM 187 OD1 ASN A 811 -7.197 1.497 6.368 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.488 -0.344 5.295 1.00 0.00 N ATOM 0 H ASN A 811 -5.458 3.147 2.136 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.480 1.154 2.946 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.082 1.320 3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.662 2.772 4.754 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -6.891 -0.964 5.997 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -5.992 -0.735 4.494 1.00 0.00 H new ATOM 195 N GLU A 812 -7.556 4.411 3.337 1.00 0.00 N ATOM 196 CA GLU A 812 -8.425 5.537 3.657 1.00 0.00 C ATOM 197 C GLU A 812 -9.740 5.446 2.888 1.00 0.00 C ATOM 198 O GLU A 812 -10.820 5.461 3.479 1.00 0.00 O ATOM 199 CB GLU A 812 -7.724 6.859 3.335 1.00 0.00 C ATOM 200 CG GLU A 812 -8.345 8.061 4.025 1.00 0.00 C ATOM 201 CD GLU A 812 -7.847 8.240 5.446 1.00 0.00 C ATOM 202 OE1 GLU A 812 -7.403 7.240 6.048 1.00 0.00 O ATOM 203 OE2 GLU A 812 -7.902 9.378 5.956 1.00 0.00 O ATOM 0 H GLU A 812 -6.650 4.674 2.950 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.645 5.501 4.724 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.676 6.785 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.745 7.019 2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -8.123 8.960 3.450 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.429 7.949 4.035 1.00 0.00 H new ATOM 210 N CYS A 813 -9.640 5.352 1.567 1.00 0.00 N ATOM 211 CA CYS A 813 -10.820 5.259 0.715 1.00 0.00 C ATOM 212 C CYS A 813 -10.999 3.839 0.187 1.00 0.00 C ATOM 213 O CYS A 813 -12.086 3.268 0.265 1.00 0.00 O ATOM 214 CB CYS A 813 -10.709 6.240 -0.454 1.00 0.00 C ATOM 215 SG CYS A 813 -9.188 6.053 -1.440 1.00 0.00 S ATOM 0 H CYS A 813 -8.754 5.338 1.062 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.692 5.517 1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.571 6.109 -1.108 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.755 7.258 -0.066 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.188 5.795 -0.650 1.00 0.00 H new ATOM 220 N GLY A 814 -9.923 3.273 -0.352 1.00 0.00 N ATOM 221 CA GLY A 814 -9.982 1.925 -0.885 1.00 0.00 C ATOM 222 C GLY A 814 -9.573 1.860 -2.344 1.00 0.00 C ATOM 223 O GLY A 814 -9.807 0.856 -3.018 1.00 0.00 O ATOM 0 H GLY A 814 -9.012 3.725 -0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.330 1.277 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.996 1.539 -0.777 1.00 0.00 H new ATOM 227 N LYS A 815 -8.961 2.932 -2.833 1.00 0.00 N ATOM 228 CA LYS A 815 -8.518 2.995 -4.221 1.00 0.00 C ATOM 229 C LYS A 815 -7.672 1.777 -4.577 1.00 0.00 C ATOM 230 O LYS A 815 -7.224 1.042 -3.698 1.00 0.00 O ATOM 231 CB LYS A 815 -7.717 4.275 -4.466 1.00 0.00 C ATOM 232 CG LYS A 815 -8.584 5.495 -4.726 1.00 0.00 C ATOM 233 CD LYS A 815 -8.992 5.588 -6.186 1.00 0.00 C ATOM 234 CE LYS A 815 -7.846 6.084 -7.055 1.00 0.00 C ATOM 235 NZ LYS A 815 -8.183 6.024 -8.504 1.00 0.00 N ATOM 0 H LYS A 815 -8.760 3.771 -2.288 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.402 3.001 -4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.083 4.468 -3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.055 4.122 -5.318 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.475 5.449 -4.100 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.041 6.396 -4.441 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.318 4.609 -6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.843 6.262 -6.285 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -7.600 7.110 -6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -6.958 5.482 -6.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -7.377 6.370 -9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -8.393 5.041 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -9.015 6.619 -8.692 1.00 0.00 H new ATOM 249 N ALA A 816 -7.455 1.571 -5.872 1.00 0.00 N ATOM 250 CA ALA A 816 -6.659 0.444 -6.344 1.00 0.00 C ATOM 251 C ALA A 816 -5.575 0.905 -7.312 1.00 0.00 C ATOM 252 O ALA A 816 -5.804 1.785 -8.142 1.00 0.00 O ATOM 253 CB ALA A 816 -7.553 -0.594 -7.004 1.00 0.00 C ATOM 0 H ALA A 816 -7.819 2.170 -6.613 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.170 -0.010 -5.482 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.945 -1.429 -7.351 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.286 -0.954 -6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -8.069 -0.143 -7.852 1.00 0.00 H new ATOM 259 N PHE A 817 -4.395 0.306 -7.201 1.00 0.00 N ATOM 260 CA PHE A 817 -3.274 0.656 -8.066 1.00 0.00 C ATOM 261 C PHE A 817 -2.400 -0.563 -8.344 1.00 0.00 C ATOM 262 O PHE A 817 -2.163 -1.385 -7.459 1.00 0.00 O ATOM 263 CB PHE A 817 -2.436 1.765 -7.427 1.00 0.00 C ATOM 264 CG PHE A 817 -3.259 2.856 -6.805 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.752 2.722 -5.517 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.540 4.017 -7.509 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.510 3.725 -4.942 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.297 5.023 -6.938 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.783 4.876 -5.654 1.00 0.00 C ATOM 0 H PHE A 817 -4.189 -0.425 -6.520 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.677 1.015 -9.013 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.791 1.328 -6.665 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.785 2.200 -8.185 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.542 1.824 -4.956 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.163 4.137 -8.514 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.888 3.608 -3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.508 5.923 -7.496 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.376 5.660 -5.207 1.00 0.00 H new ATOM 279 N ILE A 818 -1.923 -0.672 -9.580 1.00 0.00 N ATOM 280 CA ILE A 818 -1.074 -1.789 -9.975 1.00 0.00 C ATOM 281 C ILE A 818 0.356 -1.592 -9.486 1.00 0.00 C ATOM 282 O ILE A 818 1.106 -2.556 -9.325 1.00 0.00 O ATOM 283 CB ILE A 818 -1.061 -1.973 -11.504 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.618 -0.680 -12.191 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.436 -2.397 -11.998 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.017 -0.903 -13.546 1.00 0.00 C ATOM 0 H ILE A 818 -2.110 -0.000 -10.325 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.493 -2.683 -9.513 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.348 -2.758 -11.755 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.482 -0.025 -12.307 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.092 -0.161 -11.547 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.411 -2.523 -13.080 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.716 -3.340 -11.529 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.168 -1.632 -11.739 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.306 0.057 -13.975 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.900 -1.532 -13.435 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.698 -1.394 -14.206 1.00 0.00 H new ATOM 298 N TRP A 819 0.728 -0.340 -9.248 1.00 0.00 N ATOM 299 CA TRP A 819 2.069 -0.017 -8.775 1.00 0.00 C ATOM 300 C TRP A 819 2.023 0.573 -7.370 1.00 0.00 C ATOM 301 O TRP A 819 1.097 1.307 -7.023 1.00 0.00 O ATOM 302 CB TRP A 819 2.747 0.966 -9.732 1.00 0.00 C ATOM 303 CG TRP A 819 3.419 0.296 -10.892 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.969 -0.791 -11.584 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.663 0.671 -11.494 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.858 -1.116 -12.580 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.905 -0.234 -12.546 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.595 1.683 -11.248 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.041 -0.155 -13.348 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.721 1.759 -12.045 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.936 0.846 -13.085 1.00 0.00 C ATOM 0 H TRP A 819 0.120 0.469 -9.375 1.00 0.00 H new ATOM 0 HA TRP A 819 2.648 -0.940 -8.743 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.003 1.668 -10.108 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.485 1.549 -9.181 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.049 -1.318 -11.379 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.755 -1.889 -13.238 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.438 2.393 -10.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.210 -0.859 -14.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.448 2.536 -11.863 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.826 0.934 -13.691 1.00 0.00 H new ATOM 322 N LYS A 820 3.027 0.248 -6.563 1.00 0.00 N ATOM 323 CA LYS A 820 3.103 0.746 -5.195 1.00 0.00 C ATOM 324 C LYS A 820 3.218 2.267 -5.176 1.00 0.00 C ATOM 325 O LYS A 820 2.407 2.953 -4.554 1.00 0.00 O ATOM 326 CB LYS A 820 4.298 0.124 -4.469 1.00 0.00 C ATOM 327 CG LYS A 820 4.534 0.699 -3.083 1.00 0.00 C ATOM 328 CD LYS A 820 3.391 0.365 -2.139 1.00 0.00 C ATOM 329 CE LYS A 820 3.435 1.223 -0.884 1.00 0.00 C ATOM 330 NZ LYS A 820 4.435 0.719 0.098 1.00 0.00 N ATOM 0 H LYS A 820 3.801 -0.359 -6.833 1.00 0.00 H new ATOM 0 HA LYS A 820 2.185 0.462 -4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.142 -0.952 -4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.195 0.270 -5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.467 0.306 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.646 1.781 -3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.440 0.515 -2.650 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.442 -0.688 -1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.678 2.250 -1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.448 1.240 -0.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.434 1.331 0.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.189 -0.252 0.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.381 0.726 -0.335 1.00 0.00 H new ATOM 344 N SER A 821 4.231 2.788 -5.862 1.00 0.00 N ATOM 345 CA SER A 821 4.453 4.228 -5.921 1.00 0.00 C ATOM 346 C SER A 821 3.132 4.976 -6.072 1.00 0.00 C ATOM 347 O SER A 821 2.843 5.908 -5.319 1.00 0.00 O ATOM 348 CB SER A 821 5.384 4.574 -7.085 1.00 0.00 C ATOM 349 OG SER A 821 4.847 4.127 -8.318 1.00 0.00 O ATOM 0 H SER A 821 4.910 2.235 -6.384 1.00 0.00 H new ATOM 0 HA SER A 821 4.921 4.537 -4.986 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.540 5.652 -7.122 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.360 4.116 -6.923 1.00 0.00 H new ATOM 0 HG SER A 821 5.460 4.362 -9.046 1.00 0.00 H new ATOM 355 N LEU A 822 2.334 4.562 -7.049 1.00 0.00 N ATOM 356 CA LEU A 822 1.042 5.192 -7.300 1.00 0.00 C ATOM 357 C LEU A 822 0.235 5.312 -6.012 1.00 0.00 C ATOM 358 O LEU A 822 -0.413 6.330 -5.765 1.00 0.00 O ATOM 359 CB LEU A 822 0.254 4.389 -8.336 1.00 0.00 C ATOM 360 CG LEU A 822 0.961 4.135 -9.668 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.086 3.293 -10.585 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.326 5.452 -10.338 1.00 0.00 C ATOM 0 H LEU A 822 2.558 3.793 -7.681 1.00 0.00 H new ATOM 0 HA LEU A 822 1.224 6.194 -7.687 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.008 3.426 -7.897 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.681 4.912 -8.538 1.00 0.00 H new ATOM 0 HG LEU A 822 1.880 3.584 -9.470 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.606 3.123 -11.528 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.125 2.336 -10.109 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.850 3.817 -10.776 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.828 5.252 -11.284 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.420 6.029 -10.523 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.991 6.019 -9.687 1.00 0.00 H new ATOM 374 N LEU A 823 0.280 4.267 -5.192 1.00 0.00 N ATOM 375 CA LEU A 823 -0.446 4.256 -3.927 1.00 0.00 C ATOM 376 C LEU A 823 0.150 5.263 -2.948 1.00 0.00 C ATOM 377 O LEU A 823 -0.563 5.845 -2.131 1.00 0.00 O ATOM 378 CB LEU A 823 -0.419 2.854 -3.313 1.00 0.00 C ATOM 379 CG LEU A 823 -0.899 2.746 -1.866 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.414 2.855 -1.797 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.428 1.439 -1.244 1.00 0.00 C ATOM 0 H LEU A 823 0.811 3.417 -5.381 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.479 4.539 -4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.034 2.198 -3.929 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.602 2.476 -3.365 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.469 3.571 -1.298 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.738 2.776 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.728 3.816 -2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.864 2.051 -2.379 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.779 1.379 -0.214 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.829 0.600 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.661 1.401 -1.259 1.00 0.00 H new ATOM 393 N ILE A 824 1.461 5.464 -3.039 1.00 0.00 N ATOM 394 CA ILE A 824 2.151 6.403 -2.164 1.00 0.00 C ATOM 395 C ILE A 824 1.776 7.843 -2.498 1.00 0.00 C ATOM 396 O ILE A 824 1.458 8.635 -1.610 1.00 0.00 O ATOM 397 CB ILE A 824 3.680 6.247 -2.265 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.096 4.827 -1.874 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.377 7.271 -1.382 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.508 4.476 -2.288 1.00 0.00 C ATOM 0 H ILE A 824 2.066 4.989 -3.709 1.00 0.00 H new ATOM 0 HA ILE A 824 1.837 6.175 -1.146 1.00 0.00 H new ATOM 0 HB ILE A 824 3.981 6.423 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 824 4.004 4.715 -0.794 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.405 4.117 -2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.457 7.148 -1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.101 8.276 -1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 824 4.073 7.124 -0.345 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.735 3.456 -1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.600 4.556 -3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.208 5.163 -1.813 1.00 0.00 H new ATOM 412 N VAL A 825 1.812 8.176 -3.784 1.00 0.00 N ATOM 413 CA VAL A 825 1.473 9.520 -4.236 1.00 0.00 C ATOM 414 C VAL A 825 0.003 9.832 -3.977 1.00 0.00 C ATOM 415 O VAL A 825 -0.404 10.994 -3.973 1.00 0.00 O ATOM 416 CB VAL A 825 1.767 9.698 -5.737 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.573 11.149 -6.151 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.177 9.227 -6.063 1.00 0.00 C ATOM 0 H VAL A 825 2.073 7.533 -4.532 1.00 0.00 H new ATOM 0 HA VAL A 825 2.094 10.212 -3.667 1.00 0.00 H new ATOM 0 HB VAL A 825 1.064 9.086 -6.302 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.785 11.255 -7.215 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.544 11.449 -5.955 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.251 11.784 -5.581 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.368 9.360 -7.128 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.897 9.811 -5.490 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.277 8.173 -5.805 1.00 0.00 H new ATOM 428 N HIS A 826 -0.789 8.786 -3.761 1.00 0.00 N ATOM 429 CA HIS A 826 -2.215 8.949 -3.499 1.00 0.00 C ATOM 430 C HIS A 826 -2.486 9.036 -2.000 1.00 0.00 C ATOM 431 O HIS A 826 -3.211 9.918 -1.542 1.00 0.00 O ATOM 432 CB HIS A 826 -3.001 7.786 -4.104 1.00 0.00 C ATOM 433 CG HIS A 826 -4.427 7.726 -3.649 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.465 8.304 -4.347 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.984 7.149 -2.558 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.599 8.087 -3.706 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.335 7.388 -2.617 1.00 0.00 N ATOM 0 H HIS A 826 -0.468 7.818 -3.762 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.541 9.880 -3.964 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.978 7.869 -5.191 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.506 6.850 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.463 6.603 -1.786 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.576 8.424 -4.019 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -7.023 7.076 -1.931 1.00 0.00 H new ATOM 445 N GLU A 827 -1.898 8.115 -1.243 1.00 0.00 N ATOM 446 CA GLU A 827 -2.078 8.088 0.204 1.00 0.00 C ATOM 447 C GLU A 827 -1.947 9.489 0.795 1.00 0.00 C ATOM 448 O GLU A 827 -2.573 9.809 1.806 1.00 0.00 O ATOM 449 CB GLU A 827 -1.055 7.153 0.851 1.00 0.00 C ATOM 450 CG GLU A 827 -1.494 5.698 0.881 1.00 0.00 C ATOM 451 CD GLU A 827 -0.632 4.848 1.795 1.00 0.00 C ATOM 452 OE1 GLU A 827 0.596 4.798 1.576 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.187 4.233 2.729 1.00 0.00 O ATOM 0 H GLU A 827 -1.294 7.378 -1.607 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.081 7.716 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.112 7.228 0.309 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -0.864 7.487 1.871 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.532 5.642 1.210 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.458 5.290 -0.129 1.00 0.00 H new ATOM 460 N ARG A 828 -1.129 10.320 0.157 1.00 0.00 N ATOM 461 CA ARG A 828 -0.914 11.686 0.619 1.00 0.00 C ATOM 462 C ARG A 828 -2.093 12.579 0.243 1.00 0.00 C ATOM 463 O ARG A 828 -2.505 13.442 1.019 1.00 0.00 O ATOM 464 CB ARG A 828 0.377 12.251 0.025 1.00 0.00 C ATOM 465 CG ARG A 828 0.215 12.784 -1.389 1.00 0.00 C ATOM 466 CD ARG A 828 1.552 13.190 -1.989 1.00 0.00 C ATOM 467 NE ARG A 828 1.931 14.548 -1.611 1.00 0.00 N ATOM 468 CZ ARG A 828 3.187 14.980 -1.585 1.00 0.00 C ATOM 469 NH1 ARG A 828 4.179 14.165 -1.914 1.00 0.00 N ATOM 470 NH2 ARG A 828 3.453 16.231 -1.231 1.00 0.00 N ATOM 0 H ARG A 828 -0.604 10.071 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.827 11.666 1.705 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.742 13.053 0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.139 11.471 0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.249 12.022 -2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.457 13.642 -1.381 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.323 12.494 -1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.499 13.117 -3.075 1.00 0.00 H new ATOM 0 HE ARG A 828 1.191 15.201 -1.353 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.979 13.203 -2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 828 5.142 14.500 -1.893 1.00 0.00 H new ATOM 0 HH21 ARG A 828 2.693 16.862 -0.978 1.00 0.00 H new ATOM 0 HH22 ARG A 828 4.418 16.561 -1.211 1.00 0.00 H new