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 90:sc= 0.328 USER MOD Set 1.2: A 813 CYS SG : rot -37:sc= -1.09 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.17! K(o=-2.9!,f=-5.3) 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+ -130:sc= 0 (180deg=-0.383) USER MOD Single : A 821 SER OG : rot 180:sc= -0.0398 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.127 -3.500 -4.569 1.00 0.00 N ATOM 136 CA TYR A 808 -2.145 -2.395 -3.618 1.00 0.00 C ATOM 137 C TYR A 808 -3.523 -1.743 -3.567 1.00 0.00 C ATOM 138 O TYR A 808 -4.100 -1.405 -4.601 1.00 0.00 O ATOM 139 CB TYR A 808 -1.089 -1.354 -3.993 1.00 0.00 C ATOM 140 CG TYR A 808 0.281 -1.944 -4.239 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.153 -2.190 -3.185 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.705 -2.254 -5.526 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.406 -2.727 -3.406 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.956 -2.793 -5.755 1.00 0.00 C ATOM 145 CZ TYR A 808 2.803 -3.028 -4.692 1.00 0.00 C ATOM 146 OH TYR A 808 4.050 -3.564 -4.917 1.00 0.00 O ATOM 0 HA TYR A 808 -1.916 -2.795 -2.630 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.414 -0.825 -4.889 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -1.019 -0.615 -3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.846 -1.957 -2.176 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.045 -2.070 -6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.072 -2.910 -2.576 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.269 -3.029 -6.761 1.00 0.00 H new ATOM 0 HH TYR A 808 4.171 -3.718 -5.877 1.00 0.00 H new ATOM 156 N GLU A 809 -4.044 -1.569 -2.357 1.00 0.00 N ATOM 157 CA GLU A 809 -5.355 -0.957 -2.171 1.00 0.00 C ATOM 158 C GLU A 809 -5.337 0.020 -0.998 1.00 0.00 C ATOM 159 O GLU A 809 -5.146 -0.376 0.152 1.00 0.00 O ATOM 160 CB GLU A 809 -6.416 -2.033 -1.936 1.00 0.00 C ATOM 161 CG GLU A 809 -7.804 -1.633 -2.409 1.00 0.00 C ATOM 162 CD GLU A 809 -8.899 -2.474 -1.781 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.755 -2.847 -0.598 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.899 -2.759 -2.473 1.00 0.00 O ATOM 0 H GLU A 809 -3.579 -1.843 -1.491 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.602 -0.405 -3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.115 -2.946 -2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.457 -2.265 -0.872 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.976 -0.583 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.855 -1.727 -3.494 1.00 0.00 H new ATOM 171 N CYS A 810 -5.538 1.299 -1.299 1.00 0.00 N ATOM 172 CA CYS A 810 -5.545 2.334 -0.272 1.00 0.00 C ATOM 173 C CYS A 810 -6.361 1.893 0.940 1.00 0.00 C ATOM 174 O CYS A 810 -7.276 1.080 0.821 1.00 0.00 O ATOM 175 CB CYS A 810 -6.113 3.638 -0.837 1.00 0.00 C ATOM 176 SG CYS A 810 -5.907 5.076 0.263 1.00 0.00 S ATOM 0 H CYS A 810 -5.698 1.643 -2.246 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.516 2.502 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.628 3.850 -1.790 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.174 3.501 -1.043 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.776 5.662 0.004 1.00 0.00 H new ATOM 181 N ASN A 811 -6.022 2.437 2.104 1.00 0.00 N ATOM 182 CA ASN A 811 -6.723 2.100 3.338 1.00 0.00 C ATOM 183 C ASN A 811 -7.742 3.178 3.697 1.00 0.00 C ATOM 184 O ASN A 811 -8.764 2.895 4.320 1.00 0.00 O ATOM 185 CB ASN A 811 -5.725 1.924 4.484 1.00 0.00 C ATOM 186 CG ASN A 811 -6.307 1.135 5.641 1.00 0.00 C ATOM 187 OD1 ASN A 811 -6.272 -0.096 5.648 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.847 1.842 6.627 1.00 0.00 N ATOM 0 H ASN A 811 -5.267 3.113 2.219 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.254 1.161 3.180 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.835 1.416 4.112 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.407 2.904 4.839 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.255 1.366 7.432 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.854 2.861 6.579 1.00 0.00 H new ATOM 195 N GLU A 812 -7.454 4.413 3.297 1.00 0.00 N ATOM 196 CA GLU A 812 -8.345 5.532 3.578 1.00 0.00 C ATOM 197 C GLU A 812 -9.646 5.402 2.791 1.00 0.00 C ATOM 198 O GLU A 812 -10.727 5.287 3.370 1.00 0.00 O ATOM 199 CB GLU A 812 -7.660 6.857 3.235 1.00 0.00 C ATOM 200 CG GLU A 812 -8.203 8.043 4.014 1.00 0.00 C ATOM 201 CD GLU A 812 -9.718 8.068 4.057 1.00 0.00 C ATOM 202 OE1 GLU A 812 -10.328 8.637 3.126 1.00 0.00 O ATOM 203 OE2 GLU A 812 -10.295 7.521 5.019 1.00 0.00 O ATOM 0 H GLU A 812 -6.612 4.663 2.778 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.580 5.517 4.642 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.591 6.765 3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.775 7.050 2.168 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.815 8.013 5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -7.841 8.966 3.562 1.00 0.00 H new ATOM 210 N CYS A 813 -9.535 5.422 1.467 1.00 0.00 N ATOM 211 CA CYS A 813 -10.701 5.307 0.599 1.00 0.00 C ATOM 212 C CYS A 813 -10.886 3.869 0.125 1.00 0.00 C ATOM 213 O CYS A 813 -11.985 3.319 0.193 1.00 0.00 O ATOM 214 CB CYS A 813 -10.559 6.239 -0.606 1.00 0.00 C ATOM 215 SG CYS A 813 -9.038 5.976 -1.574 1.00 0.00 S ATOM 0 H CYS A 813 -8.649 5.517 0.971 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.581 5.598 1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.421 6.104 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.581 7.272 -0.258 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.055 5.696 -0.770 1.00 0.00 H new ATOM 220 N GLY A 814 -9.803 3.265 -0.356 1.00 0.00 N ATOM 221 CA GLY A 814 -9.868 1.896 -0.834 1.00 0.00 C ATOM 222 C GLY A 814 -9.509 1.778 -2.302 1.00 0.00 C ATOM 223 O GLY A 814 -9.788 0.760 -2.937 1.00 0.00 O ATOM 0 H GLY A 814 -8.882 3.699 -0.423 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.191 1.276 -0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.874 1.507 -0.676 1.00 0.00 H new ATOM 227 N LYS A 815 -8.890 2.821 -2.844 1.00 0.00 N ATOM 228 CA LYS A 815 -8.493 2.831 -4.247 1.00 0.00 C ATOM 229 C LYS A 815 -7.662 1.597 -4.586 1.00 0.00 C ATOM 230 O LYS A 815 -7.311 0.813 -3.705 1.00 0.00 O ATOM 231 CB LYS A 815 -7.695 4.098 -4.563 1.00 0.00 C ATOM 232 CG LYS A 815 -8.560 5.335 -4.730 1.00 0.00 C ATOM 233 CD LYS A 815 -9.058 5.480 -6.158 1.00 0.00 C ATOM 234 CE LYS A 815 -7.950 5.947 -7.090 1.00 0.00 C ATOM 235 NZ LYS A 815 -8.224 5.578 -8.506 1.00 0.00 N ATOM 0 H LYS A 815 -8.652 3.671 -2.333 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.398 2.817 -4.855 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.976 4.273 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.123 3.939 -5.477 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.411 5.279 -4.051 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -7.988 6.220 -4.452 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.450 4.524 -6.507 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.883 6.192 -6.186 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -7.841 7.029 -7.011 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -7.003 5.508 -6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -7.446 5.914 -9.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -8.303 4.544 -8.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -9.115 6.018 -8.813 1.00 0.00 H new ATOM 249 N ALA A 816 -7.350 1.433 -5.867 1.00 0.00 N ATOM 250 CA ALA A 816 -6.558 0.297 -6.321 1.00 0.00 C ATOM 251 C ALA A 816 -5.483 0.737 -7.309 1.00 0.00 C ATOM 252 O ALA A 816 -5.725 1.585 -8.168 1.00 0.00 O ATOM 253 CB ALA A 816 -7.458 -0.756 -6.952 1.00 0.00 C ATOM 0 H ALA A 816 -7.634 2.073 -6.609 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.061 -0.138 -5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.853 -1.599 -7.287 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.185 -1.101 -6.217 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.981 -0.324 -7.805 1.00 0.00 H new ATOM 259 N PHE A 817 -4.295 0.155 -7.181 1.00 0.00 N ATOM 260 CA PHE A 817 -3.182 0.489 -8.062 1.00 0.00 C ATOM 261 C PHE A 817 -2.329 -0.743 -8.351 1.00 0.00 C ATOM 262 O PHE A 817 -2.228 -1.649 -7.524 1.00 0.00 O ATOM 263 CB PHE A 817 -2.318 1.585 -7.434 1.00 0.00 C ATOM 264 CG PHE A 817 -3.112 2.750 -6.916 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.648 2.727 -5.639 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.321 3.869 -7.706 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.379 3.797 -5.159 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.050 4.943 -7.231 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.581 4.906 -5.956 1.00 0.00 C ATOM 0 H PHE A 817 -4.078 -0.550 -6.476 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.593 0.854 -9.003 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.740 1.157 -6.615 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.604 1.943 -8.175 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.493 1.862 -5.011 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.910 3.902 -8.704 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.792 3.766 -4.161 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.204 5.810 -7.856 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.153 5.743 -5.584 1.00 0.00 H new ATOM 279 N ILE A 818 -1.718 -0.769 -9.531 1.00 0.00 N ATOM 280 CA ILE A 818 -0.874 -1.888 -9.930 1.00 0.00 C ATOM 281 C ILE A 818 0.537 -1.739 -9.371 1.00 0.00 C ATOM 282 O ILE A 818 1.250 -2.725 -9.187 1.00 0.00 O ATOM 283 CB ILE A 818 -0.797 -2.017 -11.463 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.319 -0.702 -12.083 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.151 -2.415 -12.030 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.210 -0.856 -13.492 1.00 0.00 C ATOM 0 H ILE A 818 -1.792 -0.027 -10.227 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.331 -2.789 -9.521 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.078 -2.797 -11.712 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.145 0.009 -12.089 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.463 -0.276 -11.454 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.080 -2.502 -13.114 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.455 -3.373 -11.608 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -2.890 -1.655 -11.775 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.531 0.115 -13.868 1.00 0.00 H new ATOM 0 HD12 ILE A 818 1.057 -1.542 -13.490 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.576 -1.252 -14.135 1.00 0.00 H new ATOM 298 N TRP A 819 0.932 -0.500 -9.103 1.00 0.00 N ATOM 299 CA TRP A 819 2.258 -0.221 -8.563 1.00 0.00 C ATOM 300 C TRP A 819 2.160 0.441 -7.193 1.00 0.00 C ATOM 301 O TRP A 819 1.251 1.230 -6.937 1.00 0.00 O ATOM 302 CB TRP A 819 3.044 0.676 -9.522 1.00 0.00 C ATOM 303 CG TRP A 819 3.666 -0.074 -10.660 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.226 -1.244 -11.210 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.843 0.295 -11.388 1.00 0.00 C ATOM 306 NE1 TRP A 819 4.058 -1.625 -12.235 1.00 0.00 N ATOM 307 CE2 TRP A 819 5.057 -0.697 -12.364 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.735 1.368 -11.310 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.128 -0.647 -13.254 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.797 1.416 -12.193 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.986 0.414 -13.155 1.00 0.00 C ATOM 0 H TRP A 819 0.354 0.327 -9.251 1.00 0.00 H new ATOM 0 HA TRP A 819 2.784 -1.169 -8.451 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.378 1.441 -9.921 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.826 1.193 -8.966 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.352 -1.790 -10.887 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.949 -2.463 -12.807 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.597 2.145 -10.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.276 -1.418 -13.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.493 2.240 -12.141 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.825 0.481 -13.831 1.00 0.00 H new ATOM 322 N LYS A 820 3.103 0.115 -6.315 1.00 0.00 N ATOM 323 CA LYS A 820 3.124 0.679 -4.970 1.00 0.00 C ATOM 324 C LYS A 820 3.259 2.198 -5.019 1.00 0.00 C ATOM 325 O LYS A 820 2.492 2.920 -4.383 1.00 0.00 O ATOM 326 CB LYS A 820 4.277 0.080 -4.162 1.00 0.00 C ATOM 327 CG LYS A 820 4.446 0.706 -2.788 1.00 0.00 C ATOM 328 CD LYS A 820 3.275 0.380 -1.877 1.00 0.00 C ATOM 329 CE LYS A 820 3.616 0.636 -0.418 1.00 0.00 C ATOM 330 NZ LYS A 820 3.301 2.034 -0.012 1.00 0.00 N ATOM 0 H LYS A 820 3.863 -0.537 -6.511 1.00 0.00 H new ATOM 0 HA LYS A 820 2.180 0.431 -4.484 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.111 -0.991 -4.046 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.204 0.200 -4.723 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.371 0.347 -2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.539 1.787 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.413 0.983 -2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.991 -0.664 -2.008 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.061 -0.059 0.212 1.00 0.00 H new ATOM 0 HE3 LYS A 820 4.675 0.440 -0.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.125 2.451 0.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 3.069 2.597 -0.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.488 2.032 0.637 1.00 0.00 H new ATOM 344 N SER A 821 4.238 2.676 -5.781 1.00 0.00 N ATOM 345 CA SER A 821 4.475 4.109 -5.911 1.00 0.00 C ATOM 346 C SER A 821 3.165 4.858 -6.129 1.00 0.00 C ATOM 347 O SER A 821 2.875 5.840 -5.443 1.00 0.00 O ATOM 348 CB SER A 821 5.433 4.385 -7.072 1.00 0.00 C ATOM 349 OG SER A 821 4.948 3.823 -8.279 1.00 0.00 O ATOM 0 H SER A 821 4.880 2.092 -6.317 1.00 0.00 H new ATOM 0 HA SER A 821 4.926 4.464 -4.984 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.561 5.461 -7.194 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.415 3.971 -6.843 1.00 0.00 H new ATOM 0 HG SER A 821 5.577 4.015 -9.005 1.00 0.00 H new ATOM 355 N LEU A 822 2.375 4.390 -7.089 1.00 0.00 N ATOM 356 CA LEU A 822 1.094 5.014 -7.399 1.00 0.00 C ATOM 357 C LEU A 822 0.259 5.200 -6.136 1.00 0.00 C ATOM 358 O LEU A 822 -0.387 6.233 -5.952 1.00 0.00 O ATOM 359 CB LEU A 822 0.323 4.168 -8.414 1.00 0.00 C ATOM 360 CG LEU A 822 1.052 3.859 -9.722 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.198 2.971 -10.613 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.420 5.147 -10.444 1.00 0.00 C ATOM 0 H LEU A 822 2.600 3.580 -7.667 1.00 0.00 H new ATOM 0 HA LEU A 822 1.292 5.996 -7.830 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.053 3.224 -7.940 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.608 4.682 -8.653 1.00 0.00 H new ATOM 0 HG LEU A 822 1.971 3.323 -9.485 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.734 2.762 -11.539 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.014 2.034 -10.097 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.739 3.479 -10.842 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.938 4.908 -11.373 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.514 5.710 -10.668 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.072 5.747 -9.809 1.00 0.00 H new ATOM 374 N LEU A 823 0.277 4.195 -5.268 1.00 0.00 N ATOM 375 CA LEU A 823 -0.477 4.248 -4.020 1.00 0.00 C ATOM 376 C LEU A 823 0.078 5.325 -3.094 1.00 0.00 C ATOM 377 O LEU A 823 -0.678 6.047 -2.443 1.00 0.00 O ATOM 378 CB LEU A 823 -0.439 2.888 -3.320 1.00 0.00 C ATOM 379 CG LEU A 823 -0.870 2.876 -1.854 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.380 3.020 -1.740 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.401 1.599 -1.170 1.00 0.00 C ATOM 0 H LEU A 823 0.805 3.333 -5.405 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.511 4.498 -4.259 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.079 2.200 -3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.577 2.498 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.406 3.725 -1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.668 3.009 -0.689 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.691 3.962 -2.192 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.865 2.192 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.717 1.608 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.836 0.736 -1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.686 1.538 -1.219 1.00 0.00 H new ATOM 393 N ILE A 824 1.402 5.428 -3.042 1.00 0.00 N ATOM 394 CA ILE A 824 2.057 6.420 -2.198 1.00 0.00 C ATOM 395 C ILE A 824 1.647 7.834 -2.592 1.00 0.00 C ATOM 396 O ILE A 824 1.083 8.576 -1.786 1.00 0.00 O ATOM 397 CB ILE A 824 3.591 6.301 -2.278 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.035 4.887 -1.900 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.249 7.330 -1.370 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.465 4.580 -2.285 1.00 0.00 C ATOM 0 H ILE A 824 2.041 4.837 -3.574 1.00 0.00 H new ATOM 0 HA ILE A 824 1.738 6.224 -1.174 1.00 0.00 H new ATOM 0 HB ILE A 824 3.904 6.497 -3.304 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.920 4.754 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.375 4.166 -2.382 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.333 7.234 -1.437 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.953 8.332 -1.681 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.933 7.162 -0.341 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.711 3.561 -1.987 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.581 4.680 -3.364 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.135 5.277 -1.782 1.00 0.00 H new ATOM 412 N VAL A 825 1.931 8.203 -3.837 1.00 0.00 N ATOM 413 CA VAL A 825 1.589 9.528 -4.339 1.00 0.00 C ATOM 414 C VAL A 825 0.099 9.809 -4.177 1.00 0.00 C ATOM 415 O VAL A 825 -0.346 10.949 -4.310 1.00 0.00 O ATOM 416 CB VAL A 825 1.970 9.681 -5.824 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.952 11.146 -6.231 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.335 9.062 -6.089 1.00 0.00 C ATOM 0 H VAL A 825 2.397 7.602 -4.517 1.00 0.00 H new ATOM 0 HA VAL A 825 2.158 10.247 -3.749 1.00 0.00 H new ATOM 0 HB VAL A 825 1.233 9.152 -6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.224 11.235 -7.283 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.953 11.554 -6.079 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.667 11.701 -5.624 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.589 9.179 -7.143 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.086 9.562 -5.477 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.309 8.002 -5.837 1.00 0.00 H new ATOM 428 N HIS A 826 -0.667 8.762 -3.889 1.00 0.00 N ATOM 429 CA HIS A 826 -2.108 8.896 -3.707 1.00 0.00 C ATOM 430 C HIS A 826 -2.450 9.145 -2.241 1.00 0.00 C ATOM 431 O HIS A 826 -3.053 10.162 -1.899 1.00 0.00 O ATOM 432 CB HIS A 826 -2.826 7.641 -4.204 1.00 0.00 C ATOM 433 CG HIS A 826 -4.217 7.495 -3.669 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.324 8.027 -4.296 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.678 6.870 -2.561 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.406 7.738 -3.595 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.041 7.036 -2.538 1.00 0.00 N ATOM 0 H HIS A 826 -0.314 7.812 -3.777 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.444 9.753 -4.291 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.865 7.662 -5.293 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.243 6.764 -3.923 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.085 6.340 -1.831 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.416 8.027 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.670 6.675 -1.820 1.00 0.00 H new ATOM 445 N GLU A 827 -2.061 8.209 -1.381 1.00 0.00 N ATOM 446 CA GLU A 827 -2.329 8.328 0.048 1.00 0.00 C ATOM 447 C GLU A 827 -2.218 9.780 0.504 1.00 0.00 C ATOM 448 O GLU A 827 -3.048 10.265 1.273 1.00 0.00 O ATOM 449 CB GLU A 827 -1.356 7.456 0.845 1.00 0.00 C ATOM 450 CG GLU A 827 -1.642 5.968 0.735 1.00 0.00 C ATOM 451 CD GLU A 827 -0.693 5.128 1.567 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.967 4.942 2.772 1.00 0.00 O ATOM 453 OE2 GLU A 827 0.324 4.657 1.015 1.00 0.00 O ATOM 0 H GLU A 827 -1.560 7.361 -1.648 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.347 7.985 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.341 7.649 0.498 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.395 7.748 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.666 5.774 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.570 5.664 -0.309 1.00 0.00 H new ATOM 460 N ARG A 828 -1.187 10.468 0.024 1.00 0.00 N ATOM 461 CA ARG A 828 -0.966 11.863 0.383 1.00 0.00 C ATOM 462 C ARG A 828 -2.253 12.672 0.239 1.00 0.00 C ATOM 463 O ARG A 828 -2.620 13.440 1.129 1.00 0.00 O ATOM 464 CB ARG A 828 0.131 12.470 -0.494 1.00 0.00 C ATOM 465 CG ARG A 828 -0.334 12.817 -1.899 1.00 0.00 C ATOM 466 CD ARG A 828 0.805 13.367 -2.743 1.00 0.00 C ATOM 467 NE ARG A 828 0.913 14.819 -2.635 1.00 0.00 N ATOM 468 CZ ARG A 828 2.036 15.491 -2.864 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.140 14.845 -3.212 1.00 0.00 N ATOM 470 NH2 ARG A 828 2.056 16.813 -2.746 1.00 0.00 N ATOM 0 H ARG A 828 -0.492 10.082 -0.615 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.649 11.898 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.511 13.371 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 828 0.963 11.768 -0.559 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.746 11.928 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -1.137 13.552 -1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.743 12.909 -2.429 1.00 0.00 H new ATOM 0 HD3 ARG A 828 0.649 13.091 -3.786 1.00 0.00 H new ATOM 0 HE ARG A 828 0.081 15.346 -2.369 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.129 13.829 -3.305 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.001 15.364 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.209 17.314 -2.479 1.00 0.00 H new ATOM 0 HH22 ARG A 828 2.919 17.328 -2.922 1.00 0.00 H new