USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=5 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 12:sc= 0.457 USER MOD Set 1.2: A 813 CYS SG : rot -42:sc= 0.707 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -3.33! C(o=-2.2!,f=-6.8!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0645) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.021 -3.548 -4.309 1.00 0.00 N ATOM 136 CA TYR A 808 -2.160 -2.471 -3.336 1.00 0.00 C ATOM 137 C TYR A 808 -3.555 -1.856 -3.400 1.00 0.00 C ATOM 138 O TYR A 808 -4.133 -1.714 -4.477 1.00 0.00 O ATOM 139 CB TYR A 808 -1.104 -1.392 -3.584 1.00 0.00 C ATOM 140 CG TYR A 808 0.246 -1.947 -3.977 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.147 -2.383 -3.013 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.622 -2.032 -5.312 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.383 -2.890 -3.368 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.855 -2.539 -5.675 1.00 0.00 C ATOM 145 CZ TYR A 808 2.732 -2.966 -4.700 1.00 0.00 C ATOM 146 OH TYR A 808 3.961 -3.470 -5.058 1.00 0.00 O ATOM 0 HA TYR A 808 -2.013 -2.893 -2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.456 -0.724 -4.370 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.992 -0.791 -2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.877 -2.325 -1.969 1.00 0.00 H new ATOM 0 HD2 TYR A 808 -0.061 -1.696 -6.078 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.072 -3.225 -2.606 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.131 -2.601 -6.717 1.00 0.00 H new ATOM 0 HH TYR A 808 4.049 -3.455 -6.034 1.00 0.00 H new ATOM 156 N GLU A 809 -4.089 -1.494 -2.238 1.00 0.00 N ATOM 157 CA GLU A 809 -5.416 -0.894 -2.161 1.00 0.00 C ATOM 158 C GLU A 809 -5.489 0.123 -1.026 1.00 0.00 C ATOM 159 O GLU A 809 -5.507 -0.241 0.150 1.00 0.00 O ATOM 160 CB GLU A 809 -6.478 -1.977 -1.959 1.00 0.00 C ATOM 161 CG GLU A 809 -7.826 -1.629 -2.567 1.00 0.00 C ATOM 162 CD GLU A 809 -8.811 -2.780 -2.501 1.00 0.00 C ATOM 163 OE1 GLU A 809 -9.092 -3.256 -1.381 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.300 -3.205 -3.568 1.00 0.00 O ATOM 0 H GLU A 809 -3.623 -1.606 -1.337 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.608 -0.377 -3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.122 -2.910 -2.397 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.605 -2.154 -0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.244 -0.768 -2.046 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.686 -1.335 -3.607 1.00 0.00 H new ATOM 171 N CYS A 810 -5.530 1.401 -1.388 1.00 0.00 N ATOM 172 CA CYS A 810 -5.600 2.473 -0.402 1.00 0.00 C ATOM 173 C CYS A 810 -6.456 2.060 0.792 1.00 0.00 C ATOM 174 O CYS A 810 -7.356 1.230 0.666 1.00 0.00 O ATOM 175 CB CYS A 810 -6.171 3.742 -1.037 1.00 0.00 C ATOM 176 SG CYS A 810 -6.015 5.230 0.003 1.00 0.00 S ATOM 0 H CYS A 810 -5.516 1.719 -2.357 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.588 2.674 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.664 3.920 -1.986 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.225 3.579 -1.264 1.00 0.00 H new ATOM 0 HG CYS A 810 -5.216 4.982 0.998 1.00 0.00 H new ATOM 181 N ASN A 811 -6.169 2.645 1.950 1.00 0.00 N ATOM 182 CA ASN A 811 -6.912 2.337 3.167 1.00 0.00 C ATOM 183 C ASN A 811 -7.860 3.477 3.528 1.00 0.00 C ATOM 184 O ASN A 811 -8.901 3.258 4.146 1.00 0.00 O ATOM 185 CB ASN A 811 -5.947 2.075 4.325 1.00 0.00 C ATOM 186 CG ASN A 811 -6.657 1.564 5.564 1.00 0.00 C ATOM 187 OD1 ASN A 811 -7.042 2.342 6.438 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.834 0.251 5.645 1.00 0.00 N ATOM 0 H ASN A 811 -5.428 3.335 2.072 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.504 1.440 2.985 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.198 1.348 4.013 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.416 2.995 4.567 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.306 -0.151 6.455 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.499 -0.356 4.897 1.00 0.00 H new ATOM 195 N GLU A 812 -7.492 4.692 3.136 1.00 0.00 N ATOM 196 CA GLU A 812 -8.310 5.866 3.419 1.00 0.00 C ATOM 197 C GLU A 812 -9.629 5.806 2.654 1.00 0.00 C ATOM 198 O GLU A 812 -10.699 6.037 3.219 1.00 0.00 O ATOM 199 CB GLU A 812 -7.553 7.144 3.052 1.00 0.00 C ATOM 200 CG GLU A 812 -6.587 7.609 4.129 1.00 0.00 C ATOM 201 CD GLU A 812 -7.290 7.993 5.417 1.00 0.00 C ATOM 202 OE1 GLU A 812 -8.339 8.667 5.341 1.00 0.00 O ATOM 203 OE2 GLU A 812 -6.792 7.620 6.499 1.00 0.00 O ATOM 0 H GLU A 812 -6.633 4.890 2.622 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.528 5.876 4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -7.000 6.976 2.128 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.273 7.938 2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -5.868 6.816 4.334 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -6.021 8.464 3.760 1.00 0.00 H new ATOM 210 N CYS A 813 -9.545 5.496 1.364 1.00 0.00 N ATOM 211 CA CYS A 813 -10.730 5.407 0.520 1.00 0.00 C ATOM 212 C CYS A 813 -10.965 3.970 0.063 1.00 0.00 C ATOM 213 O CYS A 813 -12.088 3.469 0.107 1.00 0.00 O ATOM 214 CB CYS A 813 -10.585 6.324 -0.697 1.00 0.00 C ATOM 215 SG CYS A 813 -9.088 6.014 -1.687 1.00 0.00 S ATOM 0 H CYS A 813 -8.668 5.302 0.881 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.590 5.728 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.461 6.205 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.576 7.360 -0.359 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.077 5.814 -0.894 1.00 0.00 H new ATOM 220 N GLY A 814 -9.897 3.312 -0.377 1.00 0.00 N ATOM 221 CA GLY A 814 -10.007 1.940 -0.836 1.00 0.00 C ATOM 222 C GLY A 814 -9.630 1.785 -2.296 1.00 0.00 C ATOM 223 O GLY A 814 -9.900 0.752 -2.909 1.00 0.00 O ATOM 0 H GLY A 814 -8.957 3.705 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.363 1.304 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -11.029 1.592 -0.689 1.00 0.00 H new ATOM 227 N LYS A 815 -9.003 2.814 -2.856 1.00 0.00 N ATOM 228 CA LYS A 815 -8.587 2.789 -4.253 1.00 0.00 C ATOM 229 C LYS A 815 -7.727 1.563 -4.543 1.00 0.00 C ATOM 230 O LYS A 815 -7.366 0.818 -3.633 1.00 0.00 O ATOM 231 CB LYS A 815 -7.812 4.062 -4.599 1.00 0.00 C ATOM 232 CG LYS A 815 -8.705 5.252 -4.907 1.00 0.00 C ATOM 233 CD LYS A 815 -9.140 5.262 -6.362 1.00 0.00 C ATOM 234 CE LYS A 815 -10.234 6.289 -6.610 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.592 5.710 -6.418 1.00 0.00 N ATOM 0 H LYS A 815 -8.772 3.676 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.483 2.737 -4.872 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.156 4.316 -3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.173 3.866 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.585 5.224 -4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.173 6.176 -4.679 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.282 5.482 -6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.499 4.272 -6.642 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.100 7.133 -5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.145 6.677 -7.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.310 6.441 -6.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.730 4.921 -7.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.687 5.363 -5.442 1.00 0.00 H new ATOM 249 N ALA A 816 -7.401 1.361 -5.815 1.00 0.00 N ATOM 250 CA ALA A 816 -6.580 0.228 -6.224 1.00 0.00 C ATOM 251 C ALA A 816 -5.550 0.644 -7.268 1.00 0.00 C ATOM 252 O ALA A 816 -5.876 1.334 -8.235 1.00 0.00 O ATOM 253 CB ALA A 816 -7.457 -0.893 -6.762 1.00 0.00 C ATOM 0 H ALA A 816 -7.693 1.968 -6.581 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.043 -0.135 -5.347 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.830 -1.732 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.150 -1.218 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -8.020 -0.533 -7.623 1.00 0.00 H new ATOM 259 N PHE A 817 -4.306 0.222 -7.068 1.00 0.00 N ATOM 260 CA PHE A 817 -3.228 0.553 -7.992 1.00 0.00 C ATOM 261 C PHE A 817 -2.365 -0.672 -8.281 1.00 0.00 C ATOM 262 O PHE A 817 -2.213 -1.551 -7.433 1.00 0.00 O ATOM 263 CB PHE A 817 -2.363 1.677 -7.418 1.00 0.00 C ATOM 264 CG PHE A 817 -3.160 2.822 -6.861 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.712 2.746 -5.592 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.357 3.973 -7.605 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.445 3.797 -5.076 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.089 5.028 -7.094 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.635 4.940 -5.828 1.00 0.00 C ATOM 0 H PHE A 817 -4.019 -0.350 -6.274 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.675 0.890 -8.927 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.728 1.270 -6.631 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.702 2.051 -8.200 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.567 1.855 -5.000 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.934 4.047 -8.596 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.869 3.725 -4.085 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.234 5.921 -7.684 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.209 5.763 -5.427 1.00 0.00 H new ATOM 279 N ILE A 818 -1.803 -0.721 -9.484 1.00 0.00 N ATOM 280 CA ILE A 818 -0.955 -1.836 -9.885 1.00 0.00 C ATOM 281 C ILE A 818 0.467 -1.661 -9.363 1.00 0.00 C ATOM 282 O ILE A 818 1.190 -2.638 -9.161 1.00 0.00 O ATOM 283 CB ILE A 818 -0.912 -1.989 -11.417 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.434 -0.689 -12.068 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.283 -2.380 -11.949 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.030 -0.864 -13.497 1.00 0.00 C ATOM 0 H ILE A 818 -1.920 -0.002 -10.198 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.391 -2.735 -9.450 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.206 -2.781 -11.668 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.245 0.039 -12.044 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.383 -0.275 -11.477 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.236 -2.484 -13.033 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.588 -3.328 -11.506 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.008 -1.608 -11.690 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.354 0.098 -13.895 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.862 -1.568 -13.526 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.791 -1.248 -14.102 1.00 0.00 H new ATOM 298 N TRP A 819 0.862 -0.412 -9.145 1.00 0.00 N ATOM 299 CA TRP A 819 2.198 -0.109 -8.644 1.00 0.00 C ATOM 300 C TRP A 819 2.128 0.534 -7.263 1.00 0.00 C ATOM 301 O TRP A 819 1.167 1.232 -6.940 1.00 0.00 O ATOM 302 CB TRP A 819 2.931 0.817 -9.615 1.00 0.00 C ATOM 303 CG TRP A 819 3.556 0.093 -10.769 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.104 -1.052 -11.360 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.748 0.464 -11.469 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.943 -1.415 -12.386 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.959 -0.500 -12.474 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.657 1.519 -11.347 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.042 -0.441 -13.348 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.731 1.576 -12.215 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.916 0.602 -13.205 1.00 0.00 C ATOM 0 H TRP A 819 0.277 0.407 -9.307 1.00 0.00 H new ATOM 0 HA TRP A 819 2.749 -1.046 -8.561 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.230 1.559 -9.997 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.706 1.360 -9.073 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.217 -1.593 -11.064 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.828 -2.233 -12.985 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.522 2.276 -10.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.187 -1.191 -14.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.440 2.386 -12.129 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.765 0.676 -13.868 1.00 0.00 H new ATOM 322 N LYS A 820 3.153 0.295 -6.452 1.00 0.00 N ATOM 323 CA LYS A 820 3.210 0.852 -5.106 1.00 0.00 C ATOM 324 C LYS A 820 3.354 2.370 -5.151 1.00 0.00 C ATOM 325 O LYS A 820 2.572 3.096 -4.536 1.00 0.00 O ATOM 326 CB LYS A 820 4.377 0.241 -4.327 1.00 0.00 C ATOM 327 CG LYS A 820 4.600 0.878 -2.966 1.00 0.00 C ATOM 328 CD LYS A 820 3.420 0.638 -2.039 1.00 0.00 C ATOM 329 CE LYS A 820 3.533 -0.702 -1.328 1.00 0.00 C ATOM 330 NZ LYS A 820 4.549 -0.669 -0.240 1.00 0.00 N ATOM 0 H LYS A 820 3.956 -0.281 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 820 2.276 0.608 -4.599 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.195 -0.826 -4.194 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.288 0.338 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.506 0.471 -2.517 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.758 1.950 -3.086 1.00 0.00 H new ATOM 0 HD2 LYS A 820 3.367 1.439 -1.302 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.493 0.670 -2.612 1.00 0.00 H new ATOM 0 HE2 LYS A 820 2.563 -0.975 -0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 820 3.799 -1.475 -2.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.445 -1.514 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 5.502 -0.654 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 4.410 0.184 0.339 1.00 0.00 H new ATOM 344 N SER A 821 4.358 2.843 -5.883 1.00 0.00 N ATOM 345 CA SER A 821 4.605 4.275 -6.006 1.00 0.00 C ATOM 346 C SER A 821 3.308 5.029 -6.285 1.00 0.00 C ATOM 347 O SER A 821 3.105 6.141 -5.795 1.00 0.00 O ATOM 348 CB SER A 821 5.616 4.545 -7.122 1.00 0.00 C ATOM 349 OG SER A 821 5.084 4.192 -8.388 1.00 0.00 O ATOM 0 H SER A 821 5.013 2.256 -6.399 1.00 0.00 H new ATOM 0 HA SER A 821 5.014 4.631 -5.060 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.891 5.600 -7.121 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.528 3.978 -6.936 1.00 0.00 H new ATOM 0 HG SER A 821 5.748 4.375 -9.085 1.00 0.00 H new ATOM 355 N LEU A 822 2.434 4.416 -7.075 1.00 0.00 N ATOM 356 CA LEU A 822 1.155 5.027 -7.421 1.00 0.00 C ATOM 357 C LEU A 822 0.271 5.175 -6.187 1.00 0.00 C ATOM 358 O LEU A 822 -0.469 6.151 -6.053 1.00 0.00 O ATOM 359 CB LEU A 822 0.437 4.190 -8.480 1.00 0.00 C ATOM 360 CG LEU A 822 1.203 3.953 -9.782 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.434 3.006 -10.690 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.471 5.273 -10.491 1.00 0.00 C ATOM 0 H LEU A 822 2.587 3.496 -7.488 1.00 0.00 H new ATOM 0 HA LEU A 822 1.352 6.020 -7.825 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.193 3.221 -8.044 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.507 4.678 -8.721 1.00 0.00 H new ATOM 0 HG LEU A 822 2.160 3.493 -9.538 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.995 2.850 -11.611 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.294 2.051 -10.184 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.539 3.438 -10.926 1.00 0.00 H new ATOM 0 HD21 LEU A 822 2.017 5.085 -11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.524 5.761 -10.722 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.064 5.919 -9.844 1.00 0.00 H new ATOM 374 N LEU A 823 0.353 4.202 -5.287 1.00 0.00 N ATOM 375 CA LEU A 823 -0.438 4.224 -4.061 1.00 0.00 C ATOM 376 C LEU A 823 0.093 5.272 -3.089 1.00 0.00 C ATOM 377 O LEU A 823 -0.658 5.825 -2.285 1.00 0.00 O ATOM 378 CB LEU A 823 -0.427 2.845 -3.399 1.00 0.00 C ATOM 379 CG LEU A 823 -0.982 2.780 -1.975 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.493 2.951 -1.983 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.595 1.467 -1.312 1.00 0.00 C ATOM 0 H LEU A 823 0.959 3.387 -5.383 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.463 4.486 -4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.001 2.160 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.600 2.479 -3.385 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.548 3.597 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.870 2.902 -0.961 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.747 3.918 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.946 2.156 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.998 1.438 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.000 0.635 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.491 1.386 -1.272 1.00 0.00 H new ATOM 393 N ILE A 824 1.392 5.543 -3.170 1.00 0.00 N ATOM 394 CA ILE A 824 2.022 6.527 -2.300 1.00 0.00 C ATOM 395 C ILE A 824 1.588 7.943 -2.666 1.00 0.00 C ATOM 396 O ILE A 824 1.048 8.673 -1.835 1.00 0.00 O ATOM 397 CB ILE A 824 3.558 6.439 -2.369 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.030 5.042 -1.961 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.190 7.499 -1.480 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.402 4.689 -2.489 1.00 0.00 C ATOM 0 H ILE A 824 2.028 5.094 -3.830 1.00 0.00 H new ATOM 0 HA ILE A 824 1.699 6.302 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 824 3.872 6.621 -3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 824 4.040 4.974 -0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.311 4.305 -2.320 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.276 7.424 -1.540 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.876 8.488 -1.814 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.872 7.346 -0.449 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.671 3.685 -2.160 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.393 4.724 -3.578 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.133 5.403 -2.109 1.00 0.00 H new ATOM 412 N VAL A 825 1.827 8.324 -3.917 1.00 0.00 N ATOM 413 CA VAL A 825 1.458 9.651 -4.395 1.00 0.00 C ATOM 414 C VAL A 825 -0.040 9.892 -4.246 1.00 0.00 C ATOM 415 O VAL A 825 -0.513 11.023 -4.366 1.00 0.00 O ATOM 416 CB VAL A 825 1.854 9.846 -5.870 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.502 11.250 -6.337 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.337 9.568 -6.065 1.00 0.00 C ATOM 0 H VAL A 825 2.274 7.733 -4.617 1.00 0.00 H new ATOM 0 HA VAL A 825 2.001 10.371 -3.782 1.00 0.00 H new ATOM 0 HB VAL A 825 1.291 9.135 -6.475 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.789 11.369 -7.382 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.428 11.409 -6.236 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.036 11.980 -5.729 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.599 9.711 -7.113 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.920 10.253 -5.449 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.556 8.541 -5.773 1.00 0.00 H new ATOM 428 N HIS A 826 -0.783 8.822 -3.984 1.00 0.00 N ATOM 429 CA HIS A 826 -2.229 8.917 -3.818 1.00 0.00 C ATOM 430 C HIS A 826 -2.601 9.011 -2.341 1.00 0.00 C ATOM 431 O HIS A 826 -3.290 9.941 -1.924 1.00 0.00 O ATOM 432 CB HIS A 826 -2.917 7.708 -4.453 1.00 0.00 C ATOM 433 CG HIS A 826 -4.351 7.555 -4.048 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.399 8.079 -4.776 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.909 6.929 -2.986 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.539 7.784 -4.177 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.270 7.087 -3.089 1.00 0.00 N ATOM 0 H HIS A 826 -0.408 7.879 -3.882 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.569 9.824 -4.319 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.862 7.797 -5.538 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.372 6.805 -4.179 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.383 6.403 -2.203 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.524 8.065 -4.519 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.960 6.724 -2.431 1.00 0.00 H new ATOM 445 N GLU A 827 -2.140 8.042 -1.556 1.00 0.00 N ATOM 446 CA GLU A 827 -2.426 8.016 -0.127 1.00 0.00 C ATOM 447 C GLU A 827 -2.171 9.381 0.504 1.00 0.00 C ATOM 448 O GLU A 827 -2.860 9.782 1.442 1.00 0.00 O ATOM 449 CB GLU A 827 -1.573 6.953 0.568 1.00 0.00 C ATOM 450 CG GLU A 827 -2.128 5.545 0.437 1.00 0.00 C ATOM 451 CD GLU A 827 -1.699 4.640 1.575 1.00 0.00 C ATOM 452 OE1 GLU A 827 -2.396 4.619 2.611 1.00 0.00 O ATOM 453 OE2 GLU A 827 -0.666 3.953 1.431 1.00 0.00 O ATOM 0 H GLU A 827 -1.567 7.265 -1.886 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.479 7.767 0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.566 6.978 0.151 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.486 7.203 1.625 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.217 5.589 0.404 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.798 5.115 -0.508 1.00 0.00 H new ATOM 460 N ARG A 828 -1.174 10.090 -0.017 1.00 0.00 N ATOM 461 CA ARG A 828 -0.826 11.410 0.496 1.00 0.00 C ATOM 462 C ARG A 828 -1.989 12.383 0.329 1.00 0.00 C ATOM 463 O ARG A 828 -2.192 13.274 1.154 1.00 0.00 O ATOM 464 CB ARG A 828 0.412 11.949 -0.224 1.00 0.00 C ATOM 465 CG ARG A 828 0.158 12.321 -1.676 1.00 0.00 C ATOM 466 CD ARG A 828 1.208 13.292 -2.194 1.00 0.00 C ATOM 467 NE ARG A 828 0.871 14.678 -1.883 1.00 0.00 N ATOM 468 CZ ARG A 828 1.766 15.659 -1.837 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.044 15.407 -2.082 1.00 0.00 N ATOM 470 NH2 ARG A 828 1.382 16.896 -1.548 1.00 0.00 N ATOM 0 H ARG A 828 -0.594 9.773 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.607 11.313 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.778 12.827 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.202 11.199 -0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.160 11.420 -2.289 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.831 12.769 -1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.176 13.047 -1.756 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.308 13.176 -3.273 1.00 0.00 H new ATOM 0 HE ARG A 828 -0.104 14.906 -1.691 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.343 14.458 -2.307 1.00 0.00 H new ATOM 0 HH12 ARG A 828 3.729 16.162 -2.046 1.00 0.00 H new ATOM 0 HH21 ARG A 828 0.399 17.094 -1.361 1.00 0.00 H new ATOM 0 HH22 ARG A 828 2.070 17.648 -1.513 1.00 0.00 H new