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 110:sc= 0.28 USER MOD Set 1.2: A 813 CYS SG : rot -36:sc= -1.14 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -1.79! K(o=-2.6!,f=-4.6) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc=-0.00337 X(o=-0.0034,f=-0.27) 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= -0.0409 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.125 -3.515 -4.507 1.00 0.00 N ATOM 136 CA TYR A 808 -2.100 -2.402 -3.565 1.00 0.00 C ATOM 137 C TYR A 808 -3.451 -1.694 -3.523 1.00 0.00 C ATOM 138 O TYR A 808 -3.931 -1.189 -4.538 1.00 0.00 O ATOM 139 CB TYR A 808 -1.002 -1.408 -3.946 1.00 0.00 C ATOM 140 CG TYR A 808 0.354 -2.048 -4.140 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.199 -2.272 -3.060 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.790 -2.428 -5.403 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.439 -2.856 -3.232 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.028 -3.014 -5.585 1.00 0.00 C ATOM 145 CZ TYR A 808 2.849 -3.226 -4.496 1.00 0.00 C ATOM 146 OH TYR A 808 4.083 -3.808 -4.673 1.00 0.00 O ATOM 0 HA TYR A 808 -1.889 -2.803 -2.574 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.289 -0.898 -4.866 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.927 -0.647 -3.169 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.881 -1.985 -2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.150 -2.263 -6.257 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.084 -3.022 -2.382 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.351 -3.304 -6.574 1.00 0.00 H new ATOM 0 HH TYR A 808 4.217 -4.009 -5.623 1.00 0.00 H new ATOM 156 N GLU A 809 -4.058 -1.661 -2.341 1.00 0.00 N ATOM 157 CA GLU A 809 -5.354 -1.015 -2.166 1.00 0.00 C ATOM 158 C GLU A 809 -5.319 -0.033 -0.999 1.00 0.00 C ATOM 159 O GLU A 809 -5.076 -0.419 0.145 1.00 0.00 O ATOM 160 CB GLU A 809 -6.444 -2.063 -1.933 1.00 0.00 C ATOM 161 CG GLU A 809 -7.812 -1.642 -2.444 1.00 0.00 C ATOM 162 CD GLU A 809 -8.922 -2.550 -1.952 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.909 -3.748 -2.304 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.805 -2.062 -1.215 1.00 0.00 O ATOM 0 H GLU A 809 -3.674 -2.074 -1.491 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.581 -0.462 -3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.153 -2.993 -2.422 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.513 -2.272 -0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.016 -0.620 -2.126 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.804 -1.641 -3.534 1.00 0.00 H new ATOM 171 N CYS A 810 -5.564 1.239 -1.296 1.00 0.00 N ATOM 172 CA CYS A 810 -5.560 2.278 -0.273 1.00 0.00 C ATOM 173 C CYS A 810 -6.395 1.857 0.933 1.00 0.00 C ATOM 174 O CYS A 810 -7.307 1.041 0.814 1.00 0.00 O ATOM 175 CB CYS A 810 -6.098 3.590 -0.847 1.00 0.00 C ATOM 176 SG CYS A 810 -5.892 5.025 0.257 1.00 0.00 S ATOM 0 H CYS A 810 -5.768 1.575 -2.237 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.531 2.427 0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.593 3.796 -1.791 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.157 3.468 -1.073 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.996 5.827 -0.237 1.00 0.00 H new ATOM 181 N ASN A 811 -6.075 2.422 2.093 1.00 0.00 N ATOM 182 CA ASN A 811 -6.795 2.106 3.321 1.00 0.00 C ATOM 183 C ASN A 811 -7.793 3.207 3.666 1.00 0.00 C ATOM 184 O ASN A 811 -8.832 2.949 4.273 1.00 0.00 O ATOM 185 CB ASN A 811 -5.813 1.912 4.478 1.00 0.00 C ATOM 186 CG ASN A 811 -4.696 0.945 4.132 1.00 0.00 C ATOM 187 OD1 ASN A 811 -3.755 1.296 3.421 1.00 0.00 O ATOM 188 ND2 ASN A 811 -4.797 -0.279 4.637 1.00 0.00 N ATOM 0 H ASN A 811 -5.322 3.101 2.208 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.345 1.179 3.161 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.384 2.876 4.752 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -6.352 1.543 5.351 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -4.076 -0.973 4.440 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -5.596 -0.525 5.222 1.00 0.00 H new ATOM 195 N GLU A 812 -7.470 4.435 3.272 1.00 0.00 N ATOM 196 CA GLU A 812 -8.339 5.575 3.540 1.00 0.00 C ATOM 197 C GLU A 812 -9.637 5.469 2.745 1.00 0.00 C ATOM 198 O GLU A 812 -10.725 5.403 3.318 1.00 0.00 O ATOM 199 CB GLU A 812 -7.622 6.883 3.194 1.00 0.00 C ATOM 200 CG GLU A 812 -8.268 8.112 3.810 1.00 0.00 C ATOM 201 CD GLU A 812 -8.197 8.112 5.324 1.00 0.00 C ATOM 202 OE1 GLU A 812 -7.129 8.461 5.869 1.00 0.00 O ATOM 203 OE2 GLU A 812 -9.211 7.763 5.965 1.00 0.00 O ATOM 0 H GLU A 812 -6.614 4.666 2.767 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.583 5.572 4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.587 6.820 3.530 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.599 6.999 2.110 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.777 9.006 3.427 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.311 8.164 3.499 1.00 0.00 H new ATOM 210 N CYS A 813 -9.515 5.453 1.422 1.00 0.00 N ATOM 211 CA CYS A 813 -10.677 5.356 0.548 1.00 0.00 C ATOM 212 C CYS A 813 -10.887 3.919 0.080 1.00 0.00 C ATOM 213 O CYS A 813 -12.002 3.400 0.115 1.00 0.00 O ATOM 214 CB CYS A 813 -10.509 6.278 -0.662 1.00 0.00 C ATOM 215 SG CYS A 813 -8.980 5.991 -1.609 1.00 0.00 S ATOM 0 H CYS A 813 -8.622 5.506 0.932 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.554 5.667 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.364 6.149 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.524 7.313 -0.321 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.014 5.689 -0.793 1.00 0.00 H new ATOM 220 N GLY A 814 -9.806 3.280 -0.357 1.00 0.00 N ATOM 221 CA GLY A 814 -9.892 1.909 -0.825 1.00 0.00 C ATOM 222 C GLY A 814 -9.514 1.770 -2.286 1.00 0.00 C ATOM 223 O GLY A 814 -9.790 0.746 -2.912 1.00 0.00 O ATOM 0 H GLY A 814 -8.872 3.688 -0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.236 1.281 -0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.908 1.542 -0.679 1.00 0.00 H new ATOM 227 N LYS A 815 -8.883 2.803 -2.833 1.00 0.00 N ATOM 228 CA LYS A 815 -8.466 2.793 -4.230 1.00 0.00 C ATOM 229 C LYS A 815 -7.622 1.561 -4.538 1.00 0.00 C ATOM 230 O LYS A 815 -7.295 0.782 -3.643 1.00 0.00 O ATOM 231 CB LYS A 815 -7.674 4.062 -4.556 1.00 0.00 C ATOM 232 CG LYS A 815 -8.545 5.293 -4.736 1.00 0.00 C ATOM 233 CD LYS A 815 -9.039 5.423 -6.167 1.00 0.00 C ATOM 234 CE LYS A 815 -9.865 6.686 -6.359 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.126 6.964 -7.799 1.00 0.00 N ATOM 0 H LYS A 815 -8.649 3.659 -2.330 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.362 2.761 -4.850 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.957 4.248 -3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.099 3.897 -5.467 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.398 5.238 -4.059 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -7.979 6.183 -4.463 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.187 5.437 -6.847 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.640 4.551 -6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.813 6.584 -5.831 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -9.342 7.533 -5.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -10.691 7.832 -7.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -9.222 7.087 -8.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.647 6.167 -8.218 1.00 0.00 H new ATOM 249 N ALA A 816 -7.270 1.392 -5.808 1.00 0.00 N ATOM 250 CA ALA A 816 -6.460 0.257 -6.232 1.00 0.00 C ATOM 251 C ALA A 816 -5.410 0.682 -7.253 1.00 0.00 C ATOM 252 O ALA A 816 -5.685 1.488 -8.142 1.00 0.00 O ATOM 253 CB ALA A 816 -7.347 -0.838 -6.808 1.00 0.00 C ATOM 0 H ALA A 816 -7.533 2.027 -6.562 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.940 -0.134 -5.357 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.729 -1.680 -7.121 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.055 -1.170 -6.049 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.893 -0.449 -7.668 1.00 0.00 H new ATOM 259 N PHE A 817 -4.207 0.135 -7.120 1.00 0.00 N ATOM 260 CA PHE A 817 -3.115 0.459 -8.031 1.00 0.00 C ATOM 261 C PHE A 817 -2.219 -0.755 -8.260 1.00 0.00 C ATOM 262 O PHE A 817 -1.956 -1.529 -7.339 1.00 0.00 O ATOM 263 CB PHE A 817 -2.287 1.619 -7.475 1.00 0.00 C ATOM 264 CG PHE A 817 -3.118 2.781 -7.012 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.671 2.791 -5.741 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.348 3.863 -7.847 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.437 3.859 -5.311 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.112 4.933 -7.422 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.658 4.931 -6.154 1.00 0.00 C ATOM 0 H PHE A 817 -3.963 -0.535 -6.390 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.548 0.755 -8.987 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.685 1.258 -6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.594 1.962 -8.244 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.502 1.955 -5.079 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.925 3.870 -8.841 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.862 3.855 -4.318 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.282 5.771 -8.082 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.257 5.766 -5.822 1.00 0.00 H new ATOM 279 N ILE A 818 -1.755 -0.916 -9.495 1.00 0.00 N ATOM 280 CA ILE A 818 -0.890 -2.035 -9.846 1.00 0.00 C ATOM 281 C ILE A 818 0.501 -1.863 -9.244 1.00 0.00 C ATOM 282 O ILE A 818 1.174 -2.842 -8.923 1.00 0.00 O ATOM 283 CB ILE A 818 -0.761 -2.190 -11.372 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.257 -0.888 -11.999 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.097 -2.593 -11.978 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.133 -1.028 -13.453 1.00 0.00 C ATOM 0 H ILE A 818 -1.964 -0.285 -10.269 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.353 -2.933 -9.436 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.036 -2.977 -11.582 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.033 -0.128 -11.911 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.604 -0.531 -11.433 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -1.990 -2.699 -13.058 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.419 -3.543 -11.551 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -2.841 -1.827 -11.761 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.480 -0.066 -13.831 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.931 -1.764 -13.546 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.731 -1.354 -14.032 1.00 0.00 H new ATOM 298 N TRP A 819 0.924 -0.613 -9.094 1.00 0.00 N ATOM 299 CA TRP A 819 2.235 -0.313 -8.529 1.00 0.00 C ATOM 300 C TRP A 819 2.100 0.380 -7.178 1.00 0.00 C ATOM 301 O TRP A 819 1.167 1.154 -6.956 1.00 0.00 O ATOM 302 CB TRP A 819 3.038 0.565 -9.489 1.00 0.00 C ATOM 303 CG TRP A 819 3.655 -0.201 -10.620 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.230 -1.394 -11.129 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.808 0.174 -11.380 1.00 0.00 C ATOM 306 NE1 TRP A 819 4.050 -1.784 -12.160 1.00 0.00 N ATOM 307 CE2 TRP A 819 5.026 -0.839 -12.335 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.678 1.268 -11.349 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.076 -0.789 -13.247 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.721 1.316 -12.255 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.912 0.293 -13.194 1.00 0.00 C ATOM 0 H TRP A 819 0.379 0.209 -9.355 1.00 0.00 H new ATOM 0 HA TRP A 819 2.764 -1.255 -8.381 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.385 1.337 -9.896 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.825 1.074 -8.932 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.375 -1.950 -10.774 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.948 -2.639 -12.707 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.538 2.062 -10.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.226 -1.576 -13.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.400 2.156 -12.239 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.735 0.360 -13.890 1.00 0.00 H new ATOM 322 N LYS A 820 3.035 0.100 -6.277 1.00 0.00 N ATOM 323 CA LYS A 820 3.022 0.698 -4.947 1.00 0.00 C ATOM 324 C LYS A 820 3.211 2.210 -5.029 1.00 0.00 C ATOM 325 O LYS A 820 2.465 2.972 -4.414 1.00 0.00 O ATOM 326 CB LYS A 820 4.120 0.082 -4.077 1.00 0.00 C ATOM 327 CG LYS A 820 4.400 0.866 -2.807 1.00 0.00 C ATOM 328 CD LYS A 820 3.228 0.804 -1.842 1.00 0.00 C ATOM 329 CE LYS A 820 3.350 -0.378 -0.892 1.00 0.00 C ATOM 330 NZ LYS A 820 2.514 -0.198 0.327 1.00 0.00 N ATOM 0 H LYS A 820 3.813 -0.538 -6.444 1.00 0.00 H new ATOM 0 HA LYS A 820 2.052 0.495 -4.494 1.00 0.00 H new ATOM 0 HB2 LYS A 820 3.833 -0.935 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.038 0.012 -4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.292 0.469 -2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.610 1.905 -3.059 1.00 0.00 H new ATOM 0 HD2 LYS A 820 3.178 1.730 -1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.297 0.726 -2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.049 -1.290 -1.407 1.00 0.00 H new ATOM 0 HE3 LYS A 820 4.393 -0.505 -0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 2.625 -1.024 0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 2.817 0.659 0.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 1.515 -0.103 0.052 1.00 0.00 H new ATOM 344 N SER A 821 4.211 2.636 -5.793 1.00 0.00 N ATOM 345 CA SER A 821 4.500 4.056 -5.952 1.00 0.00 C ATOM 346 C SER A 821 3.219 4.844 -6.215 1.00 0.00 C ATOM 347 O SER A 821 3.004 5.911 -5.639 1.00 0.00 O ATOM 348 CB SER A 821 5.488 4.272 -7.100 1.00 0.00 C ATOM 349 OG SER A 821 4.921 3.889 -8.341 1.00 0.00 O ATOM 0 H SER A 821 4.835 2.018 -6.312 1.00 0.00 H new ATOM 0 HA SER A 821 4.946 4.417 -5.025 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.781 5.321 -7.139 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.394 3.695 -6.917 1.00 0.00 H new ATOM 0 HG SER A 821 5.572 4.039 -9.058 1.00 0.00 H new ATOM 355 N LEU A 822 2.372 4.310 -7.088 1.00 0.00 N ATOM 356 CA LEU A 822 1.112 4.962 -7.428 1.00 0.00 C ATOM 357 C LEU A 822 0.255 5.172 -6.184 1.00 0.00 C ATOM 358 O LEU A 822 -0.447 6.177 -6.063 1.00 0.00 O ATOM 359 CB LEU A 822 0.345 4.128 -8.455 1.00 0.00 C ATOM 360 CG LEU A 822 1.114 3.748 -9.721 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.284 2.819 -10.592 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.513 4.995 -10.497 1.00 0.00 C ATOM 0 H LEU A 822 2.535 3.428 -7.573 1.00 0.00 H new ATOM 0 HA LEU A 822 1.340 5.937 -7.858 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.008 3.212 -7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.548 4.681 -8.748 1.00 0.00 H new ATOM 0 HG LEU A 822 2.022 3.221 -9.427 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.848 2.560 -11.488 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.050 1.911 -10.036 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.642 3.319 -10.878 1.00 0.00 H new ATOM 0 HD21 LEU A 822 2.059 4.706 -11.395 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.618 5.549 -10.780 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.148 5.624 -9.873 1.00 0.00 H new ATOM 374 N LEU A 823 0.318 4.220 -5.261 1.00 0.00 N ATOM 375 CA LEU A 823 -0.451 4.301 -4.024 1.00 0.00 C ATOM 376 C LEU A 823 0.125 5.363 -3.093 1.00 0.00 C ATOM 377 O LEU A 823 -0.610 6.022 -2.357 1.00 0.00 O ATOM 378 CB LEU A 823 -0.466 2.943 -3.319 1.00 0.00 C ATOM 379 CG LEU A 823 -0.991 2.938 -1.883 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.487 3.205 -1.861 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.673 1.614 -1.203 1.00 0.00 C ATOM 0 H LEU A 823 0.894 3.382 -5.345 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.473 4.583 -4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.073 2.257 -3.909 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.550 2.547 -3.315 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.493 3.735 -1.332 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.843 3.198 -0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.689 4.178 -2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.003 2.431 -2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.054 1.629 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.143 0.800 -1.754 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.407 1.464 -1.185 1.00 0.00 H new ATOM 393 N ILE A 824 1.443 5.526 -3.134 1.00 0.00 N ATOM 394 CA ILE A 824 2.117 6.512 -2.297 1.00 0.00 C ATOM 395 C ILE A 824 1.702 7.930 -2.675 1.00 0.00 C ATOM 396 O ILE A 824 1.158 8.669 -1.855 1.00 0.00 O ATOM 397 CB ILE A 824 3.648 6.390 -2.406 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.105 5.002 -1.952 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.325 7.473 -1.579 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.536 4.685 -2.324 1.00 0.00 C ATOM 0 H ILE A 824 2.065 4.989 -3.737 1.00 0.00 H new ATOM 0 HA ILE A 824 1.817 6.311 -1.268 1.00 0.00 H new ATOM 0 HB ILE A 824 3.935 6.523 -3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.995 4.928 -0.870 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.449 4.251 -2.392 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.407 7.374 -1.666 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.020 8.454 -1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 824 4.034 7.368 -0.534 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.791 3.686 -1.971 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.648 4.726 -3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.202 5.414 -1.862 1.00 0.00 H new ATOM 412 N VAL A 825 1.962 8.303 -3.924 1.00 0.00 N ATOM 413 CA VAL A 825 1.614 9.632 -4.413 1.00 0.00 C ATOM 414 C VAL A 825 0.117 9.888 -4.287 1.00 0.00 C ATOM 415 O VAL A 825 -0.347 11.016 -4.457 1.00 0.00 O ATOM 416 CB VAL A 825 2.034 9.816 -5.884 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.635 11.197 -6.383 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.530 9.594 -6.042 1.00 0.00 C ATOM 0 H VAL A 825 2.412 7.704 -4.616 1.00 0.00 H new ATOM 0 HA VAL A 825 2.155 10.349 -3.796 1.00 0.00 H new ATOM 0 HB VAL A 825 1.514 9.073 -6.489 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.939 11.310 -7.424 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.554 11.313 -6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.126 11.959 -5.777 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.809 9.728 -7.087 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.071 10.313 -5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.783 8.582 -5.726 1.00 0.00 H new ATOM 428 N HIS A 826 -0.636 8.834 -3.989 1.00 0.00 N ATOM 429 CA HIS A 826 -2.083 8.945 -3.839 1.00 0.00 C ATOM 430 C HIS A 826 -2.462 9.168 -2.378 1.00 0.00 C ATOM 431 O HIS A 826 -3.142 10.139 -2.045 1.00 0.00 O ATOM 432 CB HIS A 826 -2.770 7.687 -4.370 1.00 0.00 C ATOM 433 CG HIS A 826 -4.153 7.487 -3.830 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.267 8.091 -4.373 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.599 6.742 -2.791 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.338 7.729 -3.690 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.960 6.910 -2.725 1.00 0.00 N ATOM 0 H HIS A 826 -0.268 7.893 -3.847 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.419 9.805 -4.419 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.818 7.740 -5.458 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.162 6.818 -4.120 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -3.996 6.130 -2.136 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.351 8.048 -3.887 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.579 6.473 -2.042 1.00 0.00 H new ATOM 445 N GLU A 827 -2.018 8.263 -1.511 1.00 0.00 N ATOM 446 CA GLU A 827 -2.313 8.361 -0.086 1.00 0.00 C ATOM 447 C GLU A 827 -2.200 9.805 0.394 1.00 0.00 C ATOM 448 O GLU A 827 -3.006 10.267 1.201 1.00 0.00 O ATOM 449 CB GLU A 827 -1.364 7.469 0.716 1.00 0.00 C ATOM 450 CG GLU A 827 -1.672 5.986 0.592 1.00 0.00 C ATOM 451 CD GLU A 827 -0.651 5.117 1.300 1.00 0.00 C ATOM 452 OE1 GLU A 827 0.474 4.976 0.777 1.00 0.00 O ATOM 453 OE2 GLU A 827 -0.977 4.578 2.378 1.00 0.00 O ATOM 0 H GLU A 827 -1.453 7.454 -1.770 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.337 8.023 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.342 7.648 0.383 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.411 7.755 1.767 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.661 5.788 1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.707 5.713 -0.463 1.00 0.00 H new ATOM 460 N ARG A 828 -1.192 10.512 -0.107 1.00 0.00 N ATOM 461 CA ARG A 828 -0.972 11.903 0.272 1.00 0.00 C ATOM 462 C ARG A 828 -2.275 12.695 0.216 1.00 0.00 C ATOM 463 O ARG A 828 -2.614 13.419 1.152 1.00 0.00 O ATOM 464 CB ARG A 828 0.068 12.545 -0.648 1.00 0.00 C ATOM 465 CG ARG A 828 -0.457 12.849 -2.042 1.00 0.00 C ATOM 466 CD ARG A 828 0.642 13.383 -2.947 1.00 0.00 C ATOM 467 NE ARG A 828 0.114 13.882 -4.214 1.00 0.00 N ATOM 468 CZ ARG A 828 -0.562 15.019 -4.332 1.00 0.00 C ATOM 469 NH1 ARG A 828 -0.790 15.772 -3.264 1.00 0.00 N ATOM 470 NH2 ARG A 828 -1.011 15.406 -5.519 1.00 0.00 N ATOM 0 H ARG A 828 -0.515 10.145 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.601 11.920 1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.422 13.470 -0.193 1.00 0.00 H new ATOM 0 HB3 ARG A 828 0.928 11.880 -0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.881 11.944 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -1.263 13.580 -1.977 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.175 14.185 -2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.367 12.592 -3.142 1.00 0.00 H new ATOM 0 HE ARG A 828 0.273 13.327 -5.055 1.00 0.00 H new ATOM 0 HH11 ARG A 828 -0.446 15.478 -2.350 1.00 0.00 H new ATOM 0 HH12 ARG A 828 -1.309 16.645 -3.357 1.00 0.00 H new ATOM 0 HH21 ARG A 828 -0.837 14.830 -6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 828 -1.530 16.280 -5.608 1.00 0.00 H new