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 -145:sc= -1.58 USER MOD Set 1.2: A 811 ASN : amide:sc= -4.62! C(o=-10!,f=-22!) USER MOD Set 1.3: A 813 CYS SG : rot -146:sc= -1.64 USER MOD Set 1.4: A 826 HIS : no HD1:sc= -2.32! C(o=-10!,f=-12!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ -161:sc= -0.0144 (180deg=-0.243) USER MOD Single : A 821 SER OG : rot 180:sc= -0.0105 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.971 -3.512 -4.691 1.00 0.00 N ATOM 136 CA TYR A 808 -2.031 -2.434 -3.712 1.00 0.00 C ATOM 137 C TYR A 808 -3.432 -1.832 -3.650 1.00 0.00 C ATOM 138 O TYR A 808 -4.102 -1.688 -4.672 1.00 0.00 O ATOM 139 CB TYR A 808 -1.011 -1.347 -4.054 1.00 0.00 C ATOM 140 CG TYR A 808 0.362 -1.888 -4.384 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.310 -2.085 -3.388 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.712 -2.201 -5.692 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.566 -2.578 -3.684 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.964 -2.696 -5.997 1.00 0.00 C ATOM 145 CZ TYR A 808 2.888 -2.883 -4.990 1.00 0.00 C ATOM 146 OH TYR A 808 4.138 -3.374 -5.291 1.00 0.00 O ATOM 0 HA TYR A 808 -1.791 -2.852 -2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.378 -0.770 -4.902 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.929 -0.660 -3.212 1.00 0.00 H new ATOM 0 HD1 TYR A 808 1.061 -1.849 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 808 -0.008 -2.054 -6.484 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.292 -2.724 -2.897 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.219 -2.936 -7.019 1.00 0.00 H new ATOM 0 HH TYR A 808 4.202 -3.538 -6.255 1.00 0.00 H new ATOM 156 N GLU A 809 -3.866 -1.481 -2.444 1.00 0.00 N ATOM 157 CA GLU A 809 -5.186 -0.894 -2.248 1.00 0.00 C ATOM 158 C GLU A 809 -5.182 0.074 -1.068 1.00 0.00 C ATOM 159 O GLU A 809 -4.987 -0.329 0.079 1.00 0.00 O ATOM 160 CB GLU A 809 -6.227 -1.991 -2.018 1.00 0.00 C ATOM 161 CG GLU A 809 -7.627 -1.606 -2.469 1.00 0.00 C ATOM 162 CD GLU A 809 -8.683 -2.584 -1.992 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.722 -3.718 -2.514 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.470 -2.216 -1.095 1.00 0.00 O ATOM 0 H GLU A 809 -3.323 -1.593 -1.588 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.446 -0.339 -3.150 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -5.918 -2.891 -2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.252 -2.240 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.864 -0.610 -2.095 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.652 -1.552 -3.557 1.00 0.00 H new ATOM 171 N CYS A 810 -5.398 1.353 -1.359 1.00 0.00 N ATOM 172 CA CYS A 810 -5.419 2.379 -0.324 1.00 0.00 C ATOM 173 C CYS A 810 -6.237 1.922 0.880 1.00 0.00 C ATOM 174 O CYS A 810 -7.107 1.061 0.760 1.00 0.00 O ATOM 175 CB CYS A 810 -5.995 3.683 -0.881 1.00 0.00 C ATOM 176 SG CYS A 810 -5.733 5.130 0.193 1.00 0.00 S ATOM 0 H CYS A 810 -5.561 1.703 -2.303 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.393 2.552 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.545 3.880 -1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.065 3.554 -1.045 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.754 5.929 0.101 1.00 0.00 H new ATOM 181 N ASN A 811 -5.951 2.506 2.039 1.00 0.00 N ATOM 182 CA ASN A 811 -6.660 2.159 3.265 1.00 0.00 C ATOM 183 C ASN A 811 -7.658 3.249 3.644 1.00 0.00 C ATOM 184 O ASN A 811 -8.729 2.964 4.180 1.00 0.00 O ATOM 185 CB ASN A 811 -5.668 1.941 4.409 1.00 0.00 C ATOM 186 CG ASN A 811 -4.539 2.954 4.396 1.00 0.00 C ATOM 187 OD1 ASN A 811 -4.658 4.024 3.799 1.00 0.00 O ATOM 188 ND2 ASN A 811 -3.437 2.620 5.057 1.00 0.00 N ATOM 0 H ASN A 811 -5.233 3.222 2.155 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.209 1.234 3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -6.196 2.002 5.361 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.252 0.936 4.339 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -2.644 3.261 5.084 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -3.383 1.722 5.538 1.00 0.00 H new ATOM 195 N GLU A 812 -7.299 4.497 3.360 1.00 0.00 N ATOM 196 CA GLU A 812 -8.163 5.629 3.672 1.00 0.00 C ATOM 197 C GLU A 812 -9.505 5.502 2.957 1.00 0.00 C ATOM 198 O GLU A 812 -10.564 5.612 3.576 1.00 0.00 O ATOM 199 CB GLU A 812 -7.484 6.942 3.275 1.00 0.00 C ATOM 200 CG GLU A 812 -6.449 7.419 4.279 1.00 0.00 C ATOM 201 CD GLU A 812 -5.560 6.297 4.779 1.00 0.00 C ATOM 202 OE1 GLU A 812 -6.077 5.397 5.476 1.00 0.00 O ATOM 203 OE2 GLU A 812 -4.349 6.318 4.475 1.00 0.00 O ATOM 0 H GLU A 812 -6.417 4.749 2.915 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.342 5.631 4.747 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -7.005 6.814 2.304 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.245 7.713 3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -5.831 8.190 3.819 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -6.956 7.881 5.126 1.00 0.00 H new ATOM 210 N CYS A 813 -9.453 5.271 1.649 1.00 0.00 N ATOM 211 CA CYS A 813 -10.663 5.130 0.848 1.00 0.00 C ATOM 212 C CYS A 813 -10.833 3.691 0.369 1.00 0.00 C ATOM 213 O CYS A 813 -11.903 3.100 0.512 1.00 0.00 O ATOM 214 CB CYS A 813 -10.618 6.077 -0.353 1.00 0.00 C ATOM 215 SG CYS A 813 -9.108 5.928 -1.361 1.00 0.00 S ATOM 0 H CYS A 813 -8.585 5.177 1.121 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.516 5.389 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.485 5.886 -0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.704 7.103 0.004 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.787 7.095 -1.836 1.00 0.00 H new ATOM 220 N GLY A 814 -9.769 3.133 -0.201 1.00 0.00 N ATOM 221 CA GLY A 814 -9.821 1.768 -0.692 1.00 0.00 C ATOM 222 C GLY A 814 -9.502 1.672 -2.171 1.00 0.00 C ATOM 223 O GLY A 814 -9.787 0.660 -2.811 1.00 0.00 O ATOM 0 H GLY A 814 -8.872 3.602 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.115 1.156 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.814 1.357 -0.510 1.00 0.00 H new ATOM 227 N LYS A 815 -8.910 2.729 -2.717 1.00 0.00 N ATOM 228 CA LYS A 815 -8.551 2.761 -4.130 1.00 0.00 C ATOM 229 C LYS A 815 -7.663 1.575 -4.493 1.00 0.00 C ATOM 230 O LYS A 815 -7.247 0.810 -3.623 1.00 0.00 O ATOM 231 CB LYS A 815 -7.834 4.070 -4.466 1.00 0.00 C ATOM 232 CG LYS A 815 -8.752 5.280 -4.483 1.00 0.00 C ATOM 233 CD LYS A 815 -9.326 5.525 -5.868 1.00 0.00 C ATOM 234 CE LYS A 815 -10.644 4.791 -6.063 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.328 5.204 -7.320 1.00 0.00 N ATOM 0 H LYS A 815 -8.669 3.576 -2.202 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.469 2.697 -4.714 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.040 4.237 -3.738 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.357 3.973 -5.441 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.565 5.131 -3.772 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.200 6.161 -4.156 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.478 6.594 -6.016 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -8.611 5.198 -6.623 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.462 3.717 -6.085 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -11.298 4.986 -5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.222 4.682 -7.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.525 6.225 -7.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.715 4.995 -8.134 1.00 0.00 H new ATOM 249 N ALA A 816 -7.376 1.429 -5.782 1.00 0.00 N ATOM 250 CA ALA A 816 -6.535 0.339 -6.259 1.00 0.00 C ATOM 251 C ALA A 816 -5.475 0.848 -7.231 1.00 0.00 C ATOM 252 O ALA A 816 -5.729 1.755 -8.023 1.00 0.00 O ATOM 253 CB ALA A 816 -7.387 -0.735 -6.920 1.00 0.00 C ATOM 0 H ALA A 816 -7.714 2.053 -6.515 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.024 -0.095 -5.400 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.746 -1.543 -7.272 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.102 -1.128 -6.197 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.924 -0.304 -7.765 1.00 0.00 H new ATOM 259 N PHE A 817 -4.286 0.258 -7.164 1.00 0.00 N ATOM 260 CA PHE A 817 -3.187 0.652 -8.037 1.00 0.00 C ATOM 261 C PHE A 817 -2.311 -0.548 -8.385 1.00 0.00 C ATOM 262 O PHE A 817 -2.000 -1.373 -7.526 1.00 0.00 O ATOM 263 CB PHE A 817 -2.341 1.738 -7.367 1.00 0.00 C ATOM 264 CG PHE A 817 -3.149 2.893 -6.849 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.676 2.868 -5.568 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.382 4.004 -7.644 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.420 3.929 -5.088 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.125 5.069 -7.169 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.645 5.031 -5.890 1.00 0.00 C ATOM 0 H PHE A 817 -4.059 -0.495 -6.514 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.612 1.048 -8.959 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.784 1.295 -6.541 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.608 2.110 -8.083 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.503 2.009 -4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.979 4.038 -8.645 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.825 3.897 -4.087 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.299 5.930 -7.798 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.226 5.861 -5.518 1.00 0.00 H new ATOM 279 N ILE A 818 -1.918 -0.637 -9.651 1.00 0.00 N ATOM 280 CA ILE A 818 -1.078 -1.735 -10.114 1.00 0.00 C ATOM 281 C ILE A 818 0.347 -1.596 -9.588 1.00 0.00 C ATOM 282 O ILE A 818 1.093 -2.573 -9.524 1.00 0.00 O ATOM 283 CB ILE A 818 -1.041 -1.807 -11.652 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.601 -0.463 -12.236 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.405 -2.206 -12.196 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.022 -0.576 -13.610 1.00 0.00 C ATOM 0 H ILE A 818 -2.168 0.038 -10.374 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.518 -2.654 -9.727 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.317 -2.566 -11.949 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.464 0.200 -12.291 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.115 0.001 -11.558 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.363 -2.253 -13.284 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.682 -3.183 -11.801 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.148 -1.468 -11.893 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.310 0.415 -13.962 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.905 -1.213 -13.558 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.699 -1.011 -14.302 1.00 0.00 H new ATOM 298 N TRP A 819 0.717 -0.378 -9.212 1.00 0.00 N ATOM 299 CA TRP A 819 2.052 -0.111 -8.690 1.00 0.00 C ATOM 300 C TRP A 819 1.984 0.404 -7.257 1.00 0.00 C ATOM 301 O TRP A 819 0.943 0.885 -6.808 1.00 0.00 O ATOM 302 CB TRP A 819 2.775 0.904 -9.576 1.00 0.00 C ATOM 303 CG TRP A 819 3.462 0.282 -10.754 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.069 -0.832 -11.438 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.664 0.738 -11.384 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.953 -1.097 -12.456 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.941 -0.147 -12.444 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.533 1.809 -11.158 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.049 0.007 -13.273 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.633 1.960 -11.980 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.883 1.064 -13.028 1.00 0.00 C ATOM 0 H TRP A 819 0.111 0.441 -9.259 1.00 0.00 H new ATOM 0 HA TRP A 819 2.610 -1.048 -8.693 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.056 1.642 -9.932 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.511 1.440 -8.976 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.191 -1.419 -11.212 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.885 -1.874 -13.113 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.348 2.507 -10.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.243 -0.683 -14.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.312 2.783 -11.812 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.751 1.210 -13.654 1.00 0.00 H new ATOM 322 N LYS A 820 3.099 0.301 -6.542 1.00 0.00 N ATOM 323 CA LYS A 820 3.166 0.758 -5.159 1.00 0.00 C ATOM 324 C LYS A 820 3.199 2.281 -5.090 1.00 0.00 C ATOM 325 O LYS A 820 2.359 2.901 -4.438 1.00 0.00 O ATOM 326 CB LYS A 820 4.403 0.178 -4.468 1.00 0.00 C ATOM 327 CG LYS A 820 4.634 0.729 -3.072 1.00 0.00 C ATOM 328 CD LYS A 820 3.508 0.343 -2.127 1.00 0.00 C ATOM 329 CE LYS A 820 3.963 0.373 -0.676 1.00 0.00 C ATOM 330 NZ LYS A 820 4.910 -0.734 -0.368 1.00 0.00 N ATOM 0 H LYS A 820 3.969 -0.095 -6.898 1.00 0.00 H new ATOM 0 HA LYS A 820 2.272 0.408 -4.643 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.302 -0.906 -4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.281 0.383 -5.081 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.581 0.354 -2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.716 1.815 -3.117 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.669 1.026 -2.261 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.149 -0.655 -2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.442 1.329 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 820 3.094 0.300 -0.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.947 -0.883 0.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.587 -1.607 -0.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.858 -0.487 -0.717 1.00 0.00 H new ATOM 344 N SER A 821 4.174 2.878 -5.768 1.00 0.00 N ATOM 345 CA SER A 821 4.318 4.329 -5.782 1.00 0.00 C ATOM 346 C SER A 821 2.959 5.008 -5.925 1.00 0.00 C ATOM 347 O SER A 821 2.609 5.895 -5.145 1.00 0.00 O ATOM 348 CB SER A 821 5.239 4.761 -6.924 1.00 0.00 C ATOM 349 OG SER A 821 4.817 4.205 -8.158 1.00 0.00 O ATOM 0 H SER A 821 4.876 2.379 -6.315 1.00 0.00 H new ATOM 0 HA SER A 821 4.760 4.634 -4.834 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.249 5.849 -6.996 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.261 4.447 -6.710 1.00 0.00 H new ATOM 0 HG SER A 821 5.421 4.498 -8.872 1.00 0.00 H new ATOM 355 N LEU A 822 2.197 4.586 -6.928 1.00 0.00 N ATOM 356 CA LEU A 822 0.875 5.152 -7.175 1.00 0.00 C ATOM 357 C LEU A 822 0.067 5.234 -5.884 1.00 0.00 C ATOM 358 O LEU A 822 -0.699 6.176 -5.677 1.00 0.00 O ATOM 359 CB LEU A 822 0.124 4.311 -8.208 1.00 0.00 C ATOM 360 CG LEU A 822 0.846 4.074 -9.535 1.00 0.00 C ATOM 361 CD1 LEU A 822 -0.030 3.271 -10.484 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.248 5.398 -10.168 1.00 0.00 C ATOM 0 H LEU A 822 2.472 3.854 -7.583 1.00 0.00 H new ATOM 0 HA LEU A 822 1.006 6.162 -7.564 1.00 0.00 H new ATOM 0 HB2 LEU A 822 -0.102 3.342 -7.763 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.829 4.796 -8.418 1.00 0.00 H new ATOM 0 HG LEU A 822 1.751 3.500 -9.336 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.501 3.112 -11.423 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.266 2.307 -10.033 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.953 3.817 -10.677 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.760 5.210 -11.111 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.357 5.998 -10.353 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.915 5.936 -9.494 1.00 0.00 H new ATOM 374 N LEU A 823 0.246 4.243 -5.017 1.00 0.00 N ATOM 375 CA LEU A 823 -0.465 4.204 -3.744 1.00 0.00 C ATOM 376 C LEU A 823 0.141 5.190 -2.751 1.00 0.00 C ATOM 377 O LEU A 823 -0.569 5.785 -1.940 1.00 0.00 O ATOM 378 CB LEU A 823 -0.430 2.790 -3.162 1.00 0.00 C ATOM 379 CG LEU A 823 -0.897 2.649 -1.713 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.416 2.661 -1.638 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.341 1.374 -1.094 1.00 0.00 C ATOM 0 H LEU A 823 0.877 3.457 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.501 4.491 -3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.049 2.146 -3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.591 2.415 -3.232 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.519 3.499 -1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.730 2.560 -0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.793 3.601 -2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.816 1.831 -2.220 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.684 1.291 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.689 0.512 -1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.748 1.406 -1.113 1.00 0.00 H new ATOM 393 N ILE A 824 1.457 5.360 -2.822 1.00 0.00 N ATOM 394 CA ILE A 824 2.158 6.277 -1.932 1.00 0.00 C ATOM 395 C ILE A 824 1.790 7.725 -2.234 1.00 0.00 C ATOM 396 O ILE A 824 1.411 8.481 -1.339 1.00 0.00 O ATOM 397 CB ILE A 824 3.685 6.113 -2.043 1.00 0.00 C ATOM 398 CG1 ILE A 824 4.096 4.690 -1.660 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.393 7.130 -1.161 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.523 4.352 -2.032 1.00 0.00 C ATOM 0 H ILE A 824 2.059 4.875 -3.487 1.00 0.00 H new ATOM 0 HA ILE A 824 1.848 6.030 -0.917 1.00 0.00 H new ATOM 0 HB ILE A 824 3.980 6.291 -3.077 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.969 4.561 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.425 3.983 -2.148 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.472 7.001 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 824 4.121 8.137 -1.476 1.00 0.00 H new ATOM 0 HG23 ILE A 824 4.095 6.982 -0.123 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.745 3.328 -1.731 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.651 4.449 -3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.203 5.035 -1.523 1.00 0.00 H new ATOM 412 N VAL A 825 1.903 8.106 -3.503 1.00 0.00 N ATOM 413 CA VAL A 825 1.579 9.464 -3.925 1.00 0.00 C ATOM 414 C VAL A 825 0.088 9.744 -3.779 1.00 0.00 C ATOM 415 O VAL A 825 -0.353 10.889 -3.887 1.00 0.00 O ATOM 416 CB VAL A 825 1.997 9.712 -5.387 1.00 0.00 C ATOM 417 CG1 VAL A 825 2.003 11.201 -5.696 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.360 9.096 -5.663 1.00 0.00 C ATOM 0 H VAL A 825 2.216 7.494 -4.256 1.00 0.00 H new ATOM 0 HA VAL A 825 2.137 10.139 -3.276 1.00 0.00 H new ATOM 0 HB VAL A 825 1.268 9.233 -6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.301 11.356 -6.733 1.00 0.00 H new ATOM 0 HG12 VAL A 825 1.004 11.609 -5.540 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.708 11.707 -5.037 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.639 9.281 -6.700 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.102 9.544 -5.002 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.316 8.022 -5.485 1.00 0.00 H new ATOM 428 N HIS A 826 -0.685 8.691 -3.534 1.00 0.00 N ATOM 429 CA HIS A 826 -2.129 8.824 -3.372 1.00 0.00 C ATOM 430 C HIS A 826 -2.501 8.950 -1.897 1.00 0.00 C ATOM 431 O HIS A 826 -3.123 9.929 -1.487 1.00 0.00 O ATOM 432 CB HIS A 826 -2.845 7.623 -3.990 1.00 0.00 C ATOM 433 CG HIS A 826 -4.265 7.473 -3.536 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.332 8.025 -4.212 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.790 6.828 -2.469 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.453 7.728 -3.579 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.151 7.001 -2.518 1.00 0.00 N ATOM 0 H HIS A 826 -0.336 7.737 -3.443 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.446 9.731 -3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.828 7.719 -5.076 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.295 6.715 -3.742 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.241 6.279 -1.718 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.446 8.028 -3.878 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.820 6.629 -1.845 1.00 0.00 H new ATOM 445 N GLU A 827 -2.116 7.952 -1.108 1.00 0.00 N ATOM 446 CA GLU A 827 -2.412 7.951 0.320 1.00 0.00 C ATOM 447 C GLU A 827 -2.182 9.334 0.924 1.00 0.00 C ATOM 448 O GLU A 827 -2.799 9.696 1.926 1.00 0.00 O ATOM 449 CB GLU A 827 -1.545 6.918 1.043 1.00 0.00 C ATOM 450 CG GLU A 827 -2.132 5.516 1.030 1.00 0.00 C ATOM 451 CD GLU A 827 -1.656 4.674 2.198 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.499 4.858 2.630 1.00 0.00 O ATOM 453 OE2 GLU A 827 -2.441 3.830 2.678 1.00 0.00 O ATOM 0 H GLU A 827 -1.599 7.135 -1.433 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.462 7.687 0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.559 6.895 0.579 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.403 7.234 2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.220 5.581 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.862 5.022 0.097 1.00 0.00 H new ATOM 460 N ARG A 828 -1.291 10.102 0.306 1.00 0.00 N ATOM 461 CA ARG A 828 -0.978 11.444 0.783 1.00 0.00 C ATOM 462 C ARG A 828 -1.992 12.457 0.260 1.00 0.00 C ATOM 463 O ARG A 828 -2.335 13.420 0.946 1.00 0.00 O ATOM 464 CB ARG A 828 0.432 11.847 0.347 1.00 0.00 C ATOM 465 CG ARG A 828 0.538 12.194 -1.129 1.00 0.00 C ATOM 466 CD ARG A 828 1.813 12.965 -1.431 1.00 0.00 C ATOM 467 NE ARG A 828 1.720 14.361 -1.011 1.00 0.00 N ATOM 468 CZ ARG A 828 2.657 15.268 -1.263 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.751 14.929 -1.931 1.00 0.00 N ATOM 470 NH2 ARG A 828 2.500 16.519 -0.848 1.00 0.00 N ATOM 0 H ARG A 828 -0.773 9.818 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 828 -1.026 11.436 1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.754 12.705 0.937 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.119 11.031 0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.516 11.279 -1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.326 12.787 -1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.653 12.489 -0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 828 2.019 12.921 -2.500 1.00 0.00 H new ATOM 0 HE ARG A 828 0.890 14.655 -0.496 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.875 13.969 -2.253 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.469 15.628 -2.123 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.659 16.784 -0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 828 3.220 17.215 -1.042 1.00 0.00 H new