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 110:sc= -1.58 USER MOD Set 1.2: A 813 CYS SG : rot -35:sc= -1.24 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -3.06! K(o=-5.9!,f=-7.4) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -1.45 K(o=-1.4,f=-2.3!) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0344) USER MOD Single : A 821 SER OG : rot 180:sc= -0.205 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.161 -3.584 -4.698 1.00 0.00 N ATOM 136 CA TYR A 808 -2.134 -2.498 -3.726 1.00 0.00 C ATOM 137 C TYR A 808 -3.493 -1.810 -3.639 1.00 0.00 C ATOM 138 O TYR A 808 -4.082 -1.444 -4.655 1.00 0.00 O ATOM 139 CB TYR A 808 -1.057 -1.478 -4.099 1.00 0.00 C ATOM 140 CG TYR A 808 0.297 -2.096 -4.363 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.193 -2.323 -3.325 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.682 -2.452 -5.649 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.432 -2.888 -3.560 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.918 -3.018 -5.894 1.00 0.00 C ATOM 145 CZ TYR A 808 2.789 -3.234 -4.847 1.00 0.00 C ATOM 146 OH TYR A 808 4.022 -3.796 -5.087 1.00 0.00 O ATOM 0 HA TYR A 808 -1.900 -2.924 -2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.377 -0.932 -4.987 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.964 -0.750 -3.293 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.916 -2.053 -2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.003 -2.283 -6.472 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.116 -3.058 -2.742 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.201 -3.290 -6.900 1.00 0.00 H new ATOM 0 HH TYR A 808 4.116 -3.982 -6.045 1.00 0.00 H new ATOM 156 N GLU A 809 -3.984 -1.638 -2.415 1.00 0.00 N ATOM 157 CA GLU A 809 -5.274 -0.994 -2.195 1.00 0.00 C ATOM 158 C GLU A 809 -5.205 -0.028 -1.015 1.00 0.00 C ATOM 159 O GLU A 809 -4.921 -0.429 0.114 1.00 0.00 O ATOM 160 CB GLU A 809 -6.357 -2.046 -1.945 1.00 0.00 C ATOM 161 CG GLU A 809 -7.740 -1.617 -2.407 1.00 0.00 C ATOM 162 CD GLU A 809 -8.820 -2.603 -2.008 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.499 -3.796 -1.829 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.988 -2.181 -1.875 1.00 0.00 O ATOM 0 H GLU A 809 -3.509 -1.935 -1.563 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.527 -0.428 -3.091 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.082 -2.968 -2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.393 -2.272 -0.879 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.973 -0.639 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.738 -1.505 -3.491 1.00 0.00 H new ATOM 171 N CYS A 810 -5.467 1.246 -1.286 1.00 0.00 N ATOM 172 CA CYS A 810 -5.435 2.271 -0.249 1.00 0.00 C ATOM 173 C CYS A 810 -6.277 1.855 0.953 1.00 0.00 C ATOM 174 O CYS A 810 -7.186 1.034 0.834 1.00 0.00 O ATOM 175 CB CYS A 810 -5.941 3.603 -0.804 1.00 0.00 C ATOM 176 SG CYS A 810 -5.736 5.009 0.336 1.00 0.00 S ATOM 0 H CYS A 810 -5.704 1.594 -2.215 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.402 2.390 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.413 3.822 -1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -6.997 3.503 -1.054 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.818 5.808 -0.121 1.00 0.00 H new ATOM 181 N ASN A 811 -5.968 2.428 2.112 1.00 0.00 N ATOM 182 CA ASN A 811 -6.696 2.117 3.337 1.00 0.00 C ATOM 183 C ASN A 811 -7.702 3.216 3.666 1.00 0.00 C ATOM 184 O ASN A 811 -8.776 2.947 4.204 1.00 0.00 O ATOM 185 CB ASN A 811 -5.722 1.937 4.502 1.00 0.00 C ATOM 186 CG ASN A 811 -4.954 3.207 4.816 1.00 0.00 C ATOM 187 OD1 ASN A 811 -3.925 3.491 4.203 1.00 0.00 O ATOM 188 ND2 ASN A 811 -5.453 3.978 5.775 1.00 0.00 N ATOM 0 H ASN A 811 -5.219 3.110 2.228 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.240 1.186 3.180 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -6.274 1.621 5.387 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.018 1.140 4.264 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -4.980 4.845 6.030 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.309 3.703 6.257 1.00 0.00 H new ATOM 195 N GLU A 812 -7.346 4.454 3.338 1.00 0.00 N ATOM 196 CA GLU A 812 -8.218 5.594 3.599 1.00 0.00 C ATOM 197 C GLU A 812 -9.523 5.470 2.817 1.00 0.00 C ATOM 198 O GLU A 812 -10.606 5.414 3.401 1.00 0.00 O ATOM 199 CB GLU A 812 -7.511 6.900 3.230 1.00 0.00 C ATOM 200 CG GLU A 812 -7.975 8.094 4.047 1.00 0.00 C ATOM 201 CD GLU A 812 -8.073 7.785 5.528 1.00 0.00 C ATOM 202 OE1 GLU A 812 -7.026 7.501 6.146 1.00 0.00 O ATOM 203 OE2 GLU A 812 -9.198 7.828 6.069 1.00 0.00 O ATOM 0 H GLU A 812 -6.461 4.693 2.891 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.452 5.605 4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.437 6.773 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.677 7.107 2.173 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.283 8.923 3.898 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -8.949 8.422 3.683 1.00 0.00 H new ATOM 210 N CYS A 813 -9.411 5.430 1.494 1.00 0.00 N ATOM 211 CA CYS A 813 -10.581 5.314 0.631 1.00 0.00 C ATOM 212 C CYS A 813 -10.786 3.870 0.183 1.00 0.00 C ATOM 213 O CYS A 813 -11.881 3.323 0.300 1.00 0.00 O ATOM 214 CB CYS A 813 -10.430 6.222 -0.591 1.00 0.00 C ATOM 215 SG CYS A 813 -8.872 5.986 -1.505 1.00 0.00 S ATOM 0 H CYS A 813 -8.522 5.476 0.996 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.455 5.626 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.266 6.045 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.496 7.261 -0.269 1.00 0.00 H new ATOM 0 HG CYS A 813 -7.914 5.718 -0.668 1.00 0.00 H new ATOM 220 N GLY A 814 -9.723 3.258 -0.330 1.00 0.00 N ATOM 221 CA GLY A 814 -9.807 1.884 -0.787 1.00 0.00 C ATOM 222 C GLY A 814 -9.428 1.734 -2.247 1.00 0.00 C ATOM 223 O GLY A 814 -9.672 0.692 -2.857 1.00 0.00 O ATOM 0 H GLY A 814 -8.805 3.690 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.151 1.261 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.822 1.517 -0.639 1.00 0.00 H new ATOM 227 N LYS A 815 -8.832 2.779 -2.812 1.00 0.00 N ATOM 228 CA LYS A 815 -8.419 2.761 -4.211 1.00 0.00 C ATOM 229 C LYS A 815 -7.609 1.507 -4.523 1.00 0.00 C ATOM 230 O LYS A 815 -7.320 0.706 -3.634 1.00 0.00 O ATOM 231 CB LYS A 815 -7.594 4.008 -4.536 1.00 0.00 C ATOM 232 CG LYS A 815 -8.428 5.271 -4.669 1.00 0.00 C ATOM 233 CD LYS A 815 -8.994 5.421 -6.070 1.00 0.00 C ATOM 234 CE LYS A 815 -10.224 6.316 -6.082 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.948 6.247 -7.381 1.00 0.00 N ATOM 0 H LYS A 815 -8.624 3.649 -2.322 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.317 2.755 -4.829 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.849 4.155 -3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.051 3.842 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.244 5.247 -3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -7.815 6.140 -4.428 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.232 5.839 -6.728 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.253 4.439 -6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.896 6.021 -5.276 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -9.925 7.346 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -11.780 6.871 -7.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -10.315 6.553 -8.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.256 5.269 -7.555 1.00 0.00 H new ATOM 249 N ALA A 816 -7.244 1.343 -5.790 1.00 0.00 N ATOM 250 CA ALA A 816 -6.464 0.189 -6.218 1.00 0.00 C ATOM 251 C ALA A 816 -5.481 0.568 -7.320 1.00 0.00 C ATOM 252 O ALA A 816 -5.860 1.180 -8.319 1.00 0.00 O ATOM 253 CB ALA A 816 -7.386 -0.926 -6.691 1.00 0.00 C ATOM 0 H ALA A 816 -7.476 1.996 -6.539 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.890 -0.167 -5.362 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.790 -1.782 -7.008 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.044 -1.225 -5.875 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.985 -0.571 -7.529 1.00 0.00 H new ATOM 259 N PHE A 817 -4.218 0.201 -7.132 1.00 0.00 N ATOM 260 CA PHE A 817 -3.180 0.505 -8.111 1.00 0.00 C ATOM 261 C PHE A 817 -2.271 -0.700 -8.331 1.00 0.00 C ATOM 262 O PHE A 817 -2.066 -1.510 -7.426 1.00 0.00 O ATOM 263 CB PHE A 817 -2.351 1.706 -7.651 1.00 0.00 C ATOM 264 CG PHE A 817 -3.184 2.866 -7.185 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.668 2.912 -5.887 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.484 3.910 -8.045 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.435 3.978 -5.456 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.250 4.979 -7.619 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.727 5.012 -6.323 1.00 0.00 C ATOM 0 H PHE A 817 -3.888 -0.307 -6.311 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.666 0.749 -9.055 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.692 1.394 -6.841 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.714 2.033 -8.472 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.443 2.106 -5.205 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.115 3.888 -9.060 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.806 4.002 -4.442 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.475 5.787 -8.299 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.327 5.845 -5.989 1.00 0.00 H new ATOM 279 N ILE A 818 -1.729 -0.813 -9.539 1.00 0.00 N ATOM 280 CA ILE A 818 -0.842 -1.918 -9.878 1.00 0.00 C ATOM 281 C ILE A 818 0.561 -1.686 -9.327 1.00 0.00 C ATOM 282 O ILE A 818 1.291 -2.634 -9.040 1.00 0.00 O ATOM 283 CB ILE A 818 -0.755 -2.123 -11.402 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.324 -0.826 -12.089 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.092 -2.600 -11.949 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.207 -1.033 -13.491 1.00 0.00 C ATOM 0 H ILE A 818 -1.889 -0.152 -10.299 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.265 -2.813 -9.423 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.006 -2.888 -11.609 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.174 -0.145 -12.128 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.444 -0.343 -11.486 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.015 -2.740 -13.027 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.361 -3.546 -11.478 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -2.859 -1.856 -11.734 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.494 -0.072 -13.917 1.00 0.00 H new ATOM 0 HD12 ILE A 818 1.077 -1.689 -13.457 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.567 -1.488 -14.110 1.00 0.00 H new ATOM 298 N TRP A 819 0.930 -0.418 -9.180 1.00 0.00 N ATOM 299 CA TRP A 819 2.246 -0.061 -8.661 1.00 0.00 C ATOM 300 C TRP A 819 2.132 0.575 -7.281 1.00 0.00 C ATOM 301 O TRP A 819 1.322 1.477 -7.067 1.00 0.00 O ATOM 302 CB TRP A 819 2.952 0.897 -9.622 1.00 0.00 C ATOM 303 CG TRP A 819 3.618 0.203 -10.771 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.229 -0.967 -11.358 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.790 0.635 -11.471 1.00 0.00 C ATOM 306 NE1 TRP A 819 4.088 -1.289 -12.381 1.00 0.00 N ATOM 307 CE2 TRP A 819 5.054 -0.322 -12.471 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.640 1.737 -11.352 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.133 -0.208 -13.343 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.711 1.849 -12.218 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.950 0.882 -13.204 1.00 0.00 C ATOM 0 H TRP A 819 0.337 0.379 -9.412 1.00 0.00 H new ATOM 0 HA TRP A 819 2.835 -0.974 -8.571 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.226 1.611 -10.010 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.698 1.469 -9.070 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.372 -1.553 -11.062 1.00 0.00 H new ATOM 0 HE1 TRP A 819 4.018 -2.114 -12.977 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.463 2.488 -10.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.319 -0.953 -14.102 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.375 2.696 -12.134 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.795 0.999 -13.867 1.00 0.00 H new ATOM 322 N LYS A 820 2.948 0.101 -6.346 1.00 0.00 N ATOM 323 CA LYS A 820 2.941 0.625 -4.985 1.00 0.00 C ATOM 324 C LYS A 820 3.103 2.141 -4.985 1.00 0.00 C ATOM 325 O LYS A 820 2.363 2.854 -4.307 1.00 0.00 O ATOM 326 CB LYS A 820 4.059 -0.019 -4.163 1.00 0.00 C ATOM 327 CG LYS A 820 4.228 0.592 -2.783 1.00 0.00 C ATOM 328 CD LYS A 820 3.032 0.301 -1.893 1.00 0.00 C ATOM 329 CE LYS A 820 3.161 0.988 -0.542 1.00 0.00 C ATOM 330 NZ LYS A 820 4.260 0.403 0.275 1.00 0.00 N ATOM 0 H LYS A 820 3.624 -0.646 -6.506 1.00 0.00 H new ATOM 0 HA LYS A 820 1.980 0.381 -4.533 1.00 0.00 H new ATOM 0 HB2 LYS A 820 3.853 -1.084 -4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 820 4.998 0.071 -4.709 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.132 0.199 -2.319 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.360 1.670 -2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.120 0.636 -2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.939 -0.775 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.346 2.052 -0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.220 0.902 0.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.261 0.840 1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.115 -0.623 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.172 0.583 -0.191 1.00 0.00 H new ATOM 344 N SER A 821 4.074 2.628 -5.750 1.00 0.00 N ATOM 345 CA SER A 821 4.334 4.060 -5.836 1.00 0.00 C ATOM 346 C SER A 821 3.036 4.838 -6.029 1.00 0.00 C ATOM 347 O SER A 821 2.740 5.770 -5.280 1.00 0.00 O ATOM 348 CB SER A 821 5.295 4.357 -6.989 1.00 0.00 C ATOM 349 OG SER A 821 4.729 3.985 -8.234 1.00 0.00 O ATOM 0 H SER A 821 4.694 2.052 -6.319 1.00 0.00 H new ATOM 0 HA SER A 821 4.792 4.377 -4.899 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.538 5.420 -6.999 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.230 3.818 -6.835 1.00 0.00 H new ATOM 0 HG SER A 821 5.362 4.187 -8.954 1.00 0.00 H new ATOM 355 N LEU A 822 2.264 4.448 -7.038 1.00 0.00 N ATOM 356 CA LEU A 822 0.996 5.107 -7.330 1.00 0.00 C ATOM 357 C LEU A 822 0.157 5.260 -6.066 1.00 0.00 C ATOM 358 O LEU A 822 -0.491 6.287 -5.858 1.00 0.00 O ATOM 359 CB LEU A 822 0.217 4.314 -8.380 1.00 0.00 C ATOM 360 CG LEU A 822 0.955 4.025 -9.688 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.098 3.169 -10.607 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.346 5.324 -10.378 1.00 0.00 C ATOM 0 H LEU A 822 2.494 3.679 -7.667 1.00 0.00 H new ATOM 0 HA LEU A 822 1.213 6.101 -7.721 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.084 3.364 -7.939 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.696 4.860 -8.615 1.00 0.00 H new ATOM 0 HG LEU A 822 1.865 3.472 -9.454 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.640 2.974 -11.532 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.131 2.224 -10.115 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.830 3.695 -10.834 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.870 5.099 -11.307 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.449 5.903 -10.598 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.999 5.901 -9.724 1.00 0.00 H new ATOM 374 N LEU A 823 0.175 4.234 -5.222 1.00 0.00 N ATOM 375 CA LEU A 823 -0.582 4.255 -3.976 1.00 0.00 C ATOM 376 C LEU A 823 0.025 5.244 -2.986 1.00 0.00 C ATOM 377 O LEU A 823 -0.690 5.872 -2.204 1.00 0.00 O ATOM 378 CB LEU A 823 -0.621 2.856 -3.357 1.00 0.00 C ATOM 379 CG LEU A 823 -1.089 2.779 -1.903 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.601 2.913 -1.821 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.631 1.476 -1.264 1.00 0.00 C ATOM 0 H LEU A 823 0.706 3.377 -5.378 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.599 4.575 -4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.277 2.231 -3.963 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.378 2.425 -3.420 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.642 3.607 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.915 2.856 -0.779 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.904 3.873 -2.239 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.069 2.107 -2.386 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.973 1.438 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.049 0.634 -1.815 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.457 1.421 -1.289 1.00 0.00 H new ATOM 393 N ILE A 824 1.346 5.380 -3.028 1.00 0.00 N ATOM 394 CA ILE A 824 2.048 6.296 -2.138 1.00 0.00 C ATOM 395 C ILE A 824 1.718 7.747 -2.470 1.00 0.00 C ATOM 396 O ILE A 824 1.236 8.496 -1.621 1.00 0.00 O ATOM 397 CB ILE A 824 3.573 6.098 -2.214 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.942 4.660 -1.841 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.282 7.086 -1.301 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.379 4.305 -2.153 1.00 0.00 C ATOM 0 H ILE A 824 1.952 4.867 -3.669 1.00 0.00 H new ATOM 0 HA ILE A 824 1.711 6.072 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 824 3.898 6.283 -3.238 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.763 4.512 -0.776 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.283 3.974 -2.374 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.359 6.933 -1.366 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.041 8.103 -1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.955 6.931 -0.273 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.570 3.272 -1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.559 4.421 -3.222 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.046 4.966 -1.600 1.00 0.00 H new ATOM 412 N VAL A 825 1.979 8.138 -3.714 1.00 0.00 N ATOM 413 CA VAL A 825 1.708 9.499 -4.161 1.00 0.00 C ATOM 414 C VAL A 825 0.221 9.824 -4.060 1.00 0.00 C ATOM 415 O VAL A 825 -0.185 10.976 -4.213 1.00 0.00 O ATOM 416 CB VAL A 825 2.172 9.716 -5.613 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.887 11.142 -6.058 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.651 9.390 -5.754 1.00 0.00 C ATOM 0 H VAL A 825 2.378 7.531 -4.430 1.00 0.00 H new ATOM 0 HA VAL A 825 2.269 10.165 -3.505 1.00 0.00 H new ATOM 0 HB VAL A 825 1.611 9.041 -6.260 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.222 11.276 -7.087 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.816 11.335 -5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.419 11.839 -5.410 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.962 9.549 -6.787 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.231 10.038 -5.097 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.822 8.349 -5.480 1.00 0.00 H new ATOM 428 N HIS A 826 -0.586 8.801 -3.800 1.00 0.00 N ATOM 429 CA HIS A 826 -2.029 8.977 -3.678 1.00 0.00 C ATOM 430 C HIS A 826 -2.435 9.127 -2.215 1.00 0.00 C ATOM 431 O HIS A 826 -3.067 10.112 -1.834 1.00 0.00 O ATOM 432 CB HIS A 826 -2.764 7.793 -4.305 1.00 0.00 C ATOM 433 CG HIS A 826 -4.113 7.540 -3.706 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.280 8.053 -4.233 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.478 6.821 -2.618 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.303 7.663 -3.495 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.844 6.914 -2.509 1.00 0.00 N ATOM 0 H HIS A 826 -0.266 7.841 -3.670 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.306 9.888 -4.209 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.878 7.972 -5.374 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.153 6.897 -4.195 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -3.818 6.276 -1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.339 7.914 -3.668 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.412 6.476 -1.784 1.00 0.00 H new ATOM 445 N GLU A 827 -2.069 8.142 -1.400 1.00 0.00 N ATOM 446 CA GLU A 827 -2.398 8.164 0.020 1.00 0.00 C ATOM 447 C GLU A 827 -2.240 9.570 0.593 1.00 0.00 C ATOM 448 O GLU A 827 -3.003 9.985 1.465 1.00 0.00 O ATOM 449 CB GLU A 827 -1.507 7.185 0.788 1.00 0.00 C ATOM 450 CG GLU A 827 -1.937 5.735 0.651 1.00 0.00 C ATOM 451 CD GLU A 827 -2.928 5.317 1.721 1.00 0.00 C ATOM 452 OE1 GLU A 827 -3.652 6.195 2.234 1.00 0.00 O ATOM 453 OE2 GLU A 827 -2.979 4.112 2.045 1.00 0.00 O ATOM 0 H GLU A 827 -1.545 7.320 -1.699 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.439 7.860 0.131 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.481 7.286 0.434 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.508 7.457 1.843 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.384 5.584 -0.332 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.058 5.093 0.704 1.00 0.00 H new ATOM 460 N ARG A 828 -1.244 10.296 0.097 1.00 0.00 N ATOM 461 CA ARG A 828 -0.984 11.654 0.560 1.00 0.00 C ATOM 462 C ARG A 828 -2.202 12.546 0.340 1.00 0.00 C ATOM 463 O ARG A 828 -2.579 13.328 1.214 1.00 0.00 O ATOM 464 CB ARG A 828 0.228 12.240 -0.166 1.00 0.00 C ATOM 465 CG ARG A 828 0.094 12.231 -1.680 1.00 0.00 C ATOM 466 CD ARG A 828 1.239 12.979 -2.345 1.00 0.00 C ATOM 467 NE ARG A 828 0.907 13.390 -3.707 1.00 0.00 N ATOM 468 CZ ARG A 828 1.492 14.405 -4.331 1.00 0.00 C ATOM 469 NH1 ARG A 828 2.434 15.110 -3.719 1.00 0.00 N ATOM 470 NH2 ARG A 828 1.136 14.718 -5.570 1.00 0.00 N ATOM 0 H ARG A 828 -0.604 9.967 -0.625 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.774 11.612 1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.382 13.265 0.171 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.117 11.676 0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.073 11.202 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.854 12.687 -1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.490 13.858 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 828 2.125 12.344 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 828 0.186 12.868 -4.206 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.711 14.873 -2.766 1.00 0.00 H new ATOM 0 HH12 ARG A 828 2.882 15.889 -4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 828 0.412 14.178 -6.044 1.00 0.00 H new ATOM 0 HH22 ARG A 828 1.586 15.498 -6.048 1.00 0.00 H new