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 20:sc= 0.307 USER MOD Set 1.2: A 813 CYS SG : rot -39:sc= -1.02 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.34! C(o=-3.1!,f=-6!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 815 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0363) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.877 -3.695 -4.346 1.00 0.00 N ATOM 136 CA TYR A 808 -2.071 -2.657 -3.341 1.00 0.00 C ATOM 137 C TYR A 808 -3.474 -2.066 -3.432 1.00 0.00 C ATOM 138 O TYR A 808 -4.150 -2.198 -4.451 1.00 0.00 O ATOM 139 CB TYR A 808 -1.027 -1.552 -3.511 1.00 0.00 C ATOM 140 CG TYR A 808 0.347 -2.068 -3.874 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.260 -2.423 -2.888 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.733 -2.199 -5.202 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.517 -2.894 -3.215 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.987 -2.670 -5.538 1.00 0.00 C ATOM 145 CZ TYR A 808 2.876 -3.016 -4.541 1.00 0.00 C ATOM 146 OH TYR A 808 4.127 -3.485 -4.872 1.00 0.00 O ATOM 0 HA TYR A 808 -1.952 -3.112 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.363 -0.862 -4.285 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.959 -0.982 -2.584 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.982 -2.329 -1.849 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.041 -1.928 -5.985 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.215 -3.165 -2.436 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.270 -2.767 -6.576 1.00 0.00 H new ATOM 0 HH TYR A 808 4.219 -3.511 -5.847 1.00 0.00 H new ATOM 156 N GLU A 809 -3.904 -1.411 -2.357 1.00 0.00 N ATOM 157 CA GLU A 809 -5.227 -0.799 -2.315 1.00 0.00 C ATOM 158 C GLU A 809 -5.344 0.163 -1.137 1.00 0.00 C ATOM 159 O GLU A 809 -5.418 -0.257 0.018 1.00 0.00 O ATOM 160 CB GLU A 809 -6.309 -1.876 -2.217 1.00 0.00 C ATOM 161 CG GLU A 809 -7.623 -1.481 -2.870 1.00 0.00 C ATOM 162 CD GLU A 809 -8.559 -2.659 -3.058 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.780 -3.402 -2.079 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.071 -2.837 -4.183 1.00 0.00 O ATOM 0 H GLU A 809 -3.356 -1.291 -1.505 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.368 -0.236 -3.238 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -5.942 -2.791 -2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.489 -2.103 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.115 -0.725 -2.259 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.420 -1.025 -3.839 1.00 0.00 H new ATOM 171 N CYS A 810 -5.360 1.458 -1.437 1.00 0.00 N ATOM 172 CA CYS A 810 -5.466 2.482 -0.405 1.00 0.00 C ATOM 173 C CYS A 810 -6.365 2.013 0.735 1.00 0.00 C ATOM 174 O CYS A 810 -7.258 1.190 0.537 1.00 0.00 O ATOM 175 CB CYS A 810 -6.014 3.780 -1.000 1.00 0.00 C ATOM 176 SG CYS A 810 -5.859 5.225 0.099 1.00 0.00 S ATOM 0 H CYS A 810 -5.301 1.823 -2.388 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.468 2.666 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.491 3.989 -1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.066 3.637 -1.249 1.00 0.00 H new ATOM 0 HG CYS A 810 -4.951 4.990 0.999 1.00 0.00 H new ATOM 181 N ASN A 811 -6.123 2.543 1.930 1.00 0.00 N ATOM 182 CA ASN A 811 -6.910 2.179 3.102 1.00 0.00 C ATOM 183 C ASN A 811 -7.901 3.284 3.456 1.00 0.00 C ATOM 184 O ASN A 811 -9.019 3.011 3.892 1.00 0.00 O ATOM 185 CB ASN A 811 -5.991 1.903 4.294 1.00 0.00 C ATOM 186 CG ASN A 811 -6.764 1.577 5.557 1.00 0.00 C ATOM 187 OD1 ASN A 811 -7.093 2.465 6.343 1.00 0.00 O ATOM 188 ND2 ASN A 811 -7.057 0.297 5.757 1.00 0.00 N ATOM 0 H ASN A 811 -5.388 3.226 2.112 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.470 1.274 2.866 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -5.327 1.073 4.053 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.360 2.774 4.472 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.575 0.016 6.590 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.764 -0.405 5.078 1.00 0.00 H new ATOM 195 N GLU A 812 -7.483 4.531 3.263 1.00 0.00 N ATOM 196 CA GLU A 812 -8.335 5.676 3.562 1.00 0.00 C ATOM 197 C GLU A 812 -9.648 5.594 2.789 1.00 0.00 C ATOM 198 O GLU A 812 -10.730 5.680 3.370 1.00 0.00 O ATOM 199 CB GLU A 812 -7.611 6.981 3.223 1.00 0.00 C ATOM 200 CG GLU A 812 -8.069 8.165 4.057 1.00 0.00 C ATOM 201 CD GLU A 812 -9.574 8.349 4.034 1.00 0.00 C ATOM 202 OE1 GLU A 812 -10.073 9.033 3.116 1.00 0.00 O ATOM 203 OE2 GLU A 812 -10.252 7.809 4.932 1.00 0.00 O ATOM 0 H GLU A 812 -6.561 4.774 2.901 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.560 5.660 4.628 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.540 6.840 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.765 7.209 2.168 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.739 8.028 5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -7.590 9.072 3.687 1.00 0.00 H new ATOM 210 N CYS A 813 -9.544 5.429 1.474 1.00 0.00 N ATOM 211 CA CYS A 813 -10.721 5.337 0.619 1.00 0.00 C ATOM 212 C CYS A 813 -10.916 3.910 0.114 1.00 0.00 C ATOM 213 O CYS A 813 -12.009 3.352 0.203 1.00 0.00 O ATOM 214 CB CYS A 813 -10.594 6.296 -0.565 1.00 0.00 C ATOM 215 SG CYS A 813 -9.072 6.074 -1.542 1.00 0.00 S ATOM 0 H CYS A 813 -8.656 5.356 0.978 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.592 5.616 1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.456 6.164 -1.220 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.629 7.320 -0.194 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.076 5.827 -0.744 1.00 0.00 H new ATOM 220 N GLY A 814 -9.847 3.325 -0.417 1.00 0.00 N ATOM 221 CA GLY A 814 -9.920 1.969 -0.929 1.00 0.00 C ATOM 222 C GLY A 814 -9.514 1.877 -2.386 1.00 0.00 C ATOM 223 O GLY A 814 -9.763 0.867 -3.045 1.00 0.00 O ATOM 0 H GLY A 814 -8.931 3.766 -0.502 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.274 1.324 -0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.937 1.595 -0.814 1.00 0.00 H new ATOM 227 N LYS A 815 -8.889 2.934 -2.893 1.00 0.00 N ATOM 228 CA LYS A 815 -8.448 2.970 -4.283 1.00 0.00 C ATOM 229 C LYS A 815 -7.549 1.779 -4.599 1.00 0.00 C ATOM 230 O LYS A 815 -7.042 1.115 -3.695 1.00 0.00 O ATOM 231 CB LYS A 815 -7.703 4.275 -4.569 1.00 0.00 C ATOM 232 CG LYS A 815 -8.617 5.481 -4.700 1.00 0.00 C ATOM 233 CD LYS A 815 -9.161 5.618 -6.112 1.00 0.00 C ATOM 234 CE LYS A 815 -10.043 6.849 -6.253 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.318 6.707 -5.497 1.00 0.00 N ATOM 0 H LYS A 815 -8.676 3.778 -2.362 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.331 2.916 -4.920 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -6.987 4.458 -3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.130 4.162 -5.489 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.445 5.389 -3.997 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.070 6.384 -4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.333 5.680 -6.818 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.734 4.727 -6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -9.504 7.725 -5.894 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.263 7.020 -7.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -11.934 7.520 -5.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.797 5.830 -5.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.115 6.672 -4.478 1.00 0.00 H new ATOM 249 N ALA A 816 -7.355 1.515 -5.887 1.00 0.00 N ATOM 250 CA ALA A 816 -6.514 0.407 -6.321 1.00 0.00 C ATOM 251 C ALA A 816 -5.446 0.879 -7.302 1.00 0.00 C ATOM 252 O ALA A 816 -5.697 1.748 -8.137 1.00 0.00 O ATOM 253 CB ALA A 816 -7.365 -0.686 -6.950 1.00 0.00 C ATOM 0 H ALA A 816 -7.769 2.054 -6.648 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.010 0.001 -5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.724 -1.508 -7.270 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.086 -1.052 -6.219 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.896 -0.283 -7.813 1.00 0.00 H new ATOM 259 N PHE A 817 -4.254 0.303 -7.194 1.00 0.00 N ATOM 260 CA PHE A 817 -3.147 0.667 -8.071 1.00 0.00 C ATOM 261 C PHE A 817 -2.245 -0.536 -8.336 1.00 0.00 C ATOM 262 O PHE A 817 -1.797 -1.206 -7.405 1.00 0.00 O ATOM 263 CB PHE A 817 -2.331 1.804 -7.452 1.00 0.00 C ATOM 264 CG PHE A 817 -3.175 2.930 -6.927 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.671 2.896 -5.634 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.472 4.022 -7.727 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.448 3.931 -5.147 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.247 5.059 -7.245 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.737 5.014 -5.955 1.00 0.00 C ATOM 0 H PHE A 817 -4.029 -0.418 -6.508 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.563 1.003 -9.021 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.725 1.405 -6.639 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.642 2.195 -8.200 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.448 2.051 -4.999 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.094 4.063 -8.738 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.828 3.893 -4.137 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.470 5.905 -7.878 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.345 5.823 -5.578 1.00 0.00 H new ATOM 279 N ILE A 818 -1.984 -0.802 -9.611 1.00 0.00 N ATOM 280 CA ILE A 818 -1.136 -1.923 -9.999 1.00 0.00 C ATOM 281 C ILE A 818 0.276 -1.760 -9.446 1.00 0.00 C ATOM 282 O ILE A 818 0.966 -2.745 -9.181 1.00 0.00 O ATOM 283 CB ILE A 818 -1.062 -2.069 -11.530 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.554 -0.772 -12.164 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.425 -2.441 -12.093 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.002 -0.959 -13.559 1.00 0.00 C ATOM 0 H ILE A 818 -2.347 -0.257 -10.393 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.587 -2.821 -9.578 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.361 -2.868 -11.770 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.370 -0.051 -12.201 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.220 -0.345 -11.527 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.356 -2.541 -13.176 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.751 -3.387 -11.662 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.146 -1.662 -11.845 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.343 0.001 -13.946 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.840 -1.656 -13.526 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.776 -1.357 -14.210 1.00 0.00 H new ATOM 298 N TRP A 819 0.697 -0.513 -9.272 1.00 0.00 N ATOM 299 CA TRP A 819 2.027 -0.222 -8.748 1.00 0.00 C ATOM 300 C TRP A 819 1.943 0.359 -7.341 1.00 0.00 C ATOM 301 O TRP A 819 0.927 0.939 -6.958 1.00 0.00 O ATOM 302 CB TRP A 819 2.760 0.753 -9.672 1.00 0.00 C ATOM 303 CG TRP A 819 3.389 0.087 -10.858 1.00 0.00 C ATOM 304 CD1 TRP A 819 2.905 -0.988 -11.548 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.620 0.451 -11.492 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.761 -1.313 -12.573 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.820 -0.445 -12.560 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.572 1.449 -11.263 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.933 -0.373 -13.394 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.676 1.519 -12.091 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.849 0.614 -13.146 1.00 0.00 C ATOM 0 H TRP A 819 0.138 0.313 -9.486 1.00 0.00 H new ATOM 0 HA TRP A 819 2.584 -1.158 -8.702 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.058 1.511 -10.020 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.532 1.271 -9.103 1.00 0.00 H new ATOM 0 HD1 TRP A 819 1.985 -1.506 -11.321 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.629 -2.077 -13.236 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.447 2.153 -10.453 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.069 -1.071 -14.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.418 2.285 -11.922 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.722 0.696 -13.776 1.00 0.00 H new ATOM 322 N LYS A 820 3.016 0.199 -6.574 1.00 0.00 N ATOM 323 CA LYS A 820 3.064 0.708 -5.209 1.00 0.00 C ATOM 324 C LYS A 820 3.155 2.231 -5.199 1.00 0.00 C ATOM 325 O LYS A 820 2.287 2.910 -4.650 1.00 0.00 O ATOM 326 CB LYS A 820 4.259 0.111 -4.462 1.00 0.00 C ATOM 327 CG LYS A 820 4.469 0.703 -3.079 1.00 0.00 C ATOM 328 CD LYS A 820 3.317 0.365 -2.147 1.00 0.00 C ATOM 329 CE LYS A 820 3.499 1.007 -0.780 1.00 0.00 C ATOM 330 NZ LYS A 820 4.403 0.208 0.092 1.00 0.00 N ATOM 0 H LYS A 820 3.865 -0.280 -6.875 1.00 0.00 H new ATOM 0 HA LYS A 820 2.144 0.413 -4.705 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.118 -0.966 -4.370 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.161 0.265 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.401 0.326 -2.658 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.570 1.786 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.380 0.704 -2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.243 -0.717 -2.035 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.906 2.011 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.528 1.113 -0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 4.501 0.679 1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.003 -0.742 0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 5.338 0.128 -0.357 1.00 0.00 H new ATOM 344 N SER A 821 4.208 2.761 -5.812 1.00 0.00 N ATOM 345 CA SER A 821 4.413 4.203 -5.872 1.00 0.00 C ATOM 346 C SER A 821 3.086 4.932 -6.059 1.00 0.00 C ATOM 347 O SER A 821 2.737 5.822 -5.281 1.00 0.00 O ATOM 348 CB SER A 821 5.368 4.557 -7.013 1.00 0.00 C ATOM 349 OG SER A 821 6.705 4.230 -6.679 1.00 0.00 O ATOM 0 H SER A 821 4.933 2.213 -6.275 1.00 0.00 H new ATOM 0 HA SER A 821 4.854 4.522 -4.928 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.074 4.022 -7.916 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.295 5.622 -7.235 1.00 0.00 H new ATOM 0 HG SER A 821 7.295 4.464 -7.425 1.00 0.00 H new ATOM 355 N LEU A 822 2.349 4.550 -7.096 1.00 0.00 N ATOM 356 CA LEU A 822 1.059 5.166 -7.388 1.00 0.00 C ATOM 357 C LEU A 822 0.212 5.279 -6.124 1.00 0.00 C ATOM 358 O LEU A 822 -0.468 6.283 -5.908 1.00 0.00 O ATOM 359 CB LEU A 822 0.311 4.354 -8.446 1.00 0.00 C ATOM 360 CG LEU A 822 1.080 4.062 -9.735 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.270 3.153 -10.646 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.434 5.358 -10.451 1.00 0.00 C ATOM 0 H LEU A 822 2.623 3.816 -7.749 1.00 0.00 H new ATOM 0 HA LEU A 822 1.242 6.169 -7.772 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.012 3.405 -8.002 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.604 4.887 -8.705 1.00 0.00 H new ATOM 0 HG LEU A 822 2.006 3.550 -9.474 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.833 2.956 -11.558 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.068 2.212 -10.134 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.673 3.638 -10.899 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.981 5.130 -11.366 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.520 5.898 -10.699 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.055 5.975 -9.801 1.00 0.00 H new ATOM 374 N LEU A 823 0.259 4.244 -5.293 1.00 0.00 N ATOM 375 CA LEU A 823 -0.503 4.228 -4.049 1.00 0.00 C ATOM 376 C LEU A 823 0.041 5.257 -3.063 1.00 0.00 C ATOM 377 O LEU A 823 -0.716 5.868 -2.308 1.00 0.00 O ATOM 378 CB LEU A 823 -0.462 2.833 -3.421 1.00 0.00 C ATOM 379 CG LEU A 823 -1.139 2.691 -2.058 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.639 2.911 -2.181 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.847 1.323 -1.457 1.00 0.00 C ATOM 0 H LEU A 823 0.816 3.406 -5.458 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.536 4.486 -4.282 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -0.930 2.132 -4.112 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.581 2.533 -3.319 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.734 3.453 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -3.104 2.806 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.829 3.912 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.060 2.173 -2.863 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.337 1.240 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.224 0.546 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.229 1.203 -1.332 1.00 0.00 H new ATOM 393 N ILE A 824 1.356 5.446 -3.078 1.00 0.00 N ATOM 394 CA ILE A 824 2.000 6.404 -2.189 1.00 0.00 C ATOM 395 C ILE A 824 1.610 7.835 -2.546 1.00 0.00 C ATOM 396 O ILE A 824 1.083 8.572 -1.713 1.00 0.00 O ATOM 397 CB ILE A 824 3.534 6.275 -2.238 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.964 4.873 -1.801 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.183 7.332 -1.357 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.359 4.500 -2.252 1.00 0.00 C ATOM 0 H ILE A 824 1.996 4.948 -3.696 1.00 0.00 H new ATOM 0 HA ILE A 824 1.656 6.177 -1.180 1.00 0.00 H new ATOM 0 HB ILE A 824 3.864 6.433 -3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.913 4.809 -0.714 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.256 4.145 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.267 7.228 -1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.899 8.324 -1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.849 7.203 -0.328 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.596 3.494 -1.907 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.410 4.532 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.077 5.206 -1.834 1.00 0.00 H new ATOM 412 N VAL A 825 1.871 8.220 -3.791 1.00 0.00 N ATOM 413 CA VAL A 825 1.544 9.561 -4.261 1.00 0.00 C ATOM 414 C VAL A 825 0.067 9.872 -4.053 1.00 0.00 C ATOM 415 O VAL A 825 -0.355 11.025 -4.141 1.00 0.00 O ATOM 416 CB VAL A 825 1.889 9.733 -5.752 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.576 11.148 -6.213 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.350 9.392 -6.004 1.00 0.00 C ATOM 0 H VAL A 825 2.308 7.622 -4.492 1.00 0.00 H new ATOM 0 HA VAL A 825 2.144 10.257 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 825 1.274 9.044 -6.331 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.826 11.250 -7.269 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.515 11.351 -6.070 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.162 11.859 -5.631 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.576 9.519 -7.063 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.985 10.054 -5.415 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.537 8.358 -5.715 1.00 0.00 H new ATOM 428 N HIS A 826 -0.717 8.834 -3.775 1.00 0.00 N ATOM 429 CA HIS A 826 -2.150 8.996 -3.553 1.00 0.00 C ATOM 430 C HIS A 826 -2.460 9.095 -2.063 1.00 0.00 C ATOM 431 O HIS A 826 -3.102 10.045 -1.615 1.00 0.00 O ATOM 432 CB HIS A 826 -2.919 7.828 -4.170 1.00 0.00 C ATOM 433 CG HIS A 826 -4.347 7.751 -3.728 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.393 8.259 -4.469 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.902 7.219 -2.613 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.529 8.045 -3.829 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.258 7.415 -2.700 1.00 0.00 N ATOM 0 H HIS A 826 -0.384 7.873 -3.698 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.465 9.922 -4.034 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.888 7.916 -5.256 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.417 6.896 -3.911 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.376 6.731 -1.806 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.511 8.336 -4.171 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.945 7.122 -2.005 1.00 0.00 H new ATOM 445 N GLU A 827 -2.002 8.107 -1.301 1.00 0.00 N ATOM 446 CA GLU A 827 -2.233 8.083 0.139 1.00 0.00 C ATOM 447 C GLU A 827 -2.062 9.475 0.741 1.00 0.00 C ATOM 448 O GLU A 827 -2.697 9.813 1.740 1.00 0.00 O ATOM 449 CB GLU A 827 -1.274 7.101 0.816 1.00 0.00 C ATOM 450 CG GLU A 827 -1.762 5.663 0.796 1.00 0.00 C ATOM 451 CD GLU A 827 -0.949 4.759 1.703 1.00 0.00 C ATOM 452 OE1 GLU A 827 0.258 4.582 1.437 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.521 4.228 2.678 1.00 0.00 O ATOM 0 H GLU A 827 -1.469 7.313 -1.656 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.258 7.755 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.304 7.154 0.321 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.121 7.410 1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.808 5.634 1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.718 5.282 -0.224 1.00 0.00 H new ATOM 460 N ARG A 828 -1.199 10.277 0.126 1.00 0.00 N ATOM 461 CA ARG A 828 -0.943 11.631 0.601 1.00 0.00 C ATOM 462 C ARG A 828 -2.163 12.522 0.389 1.00 0.00 C ATOM 463 O ARG A 828 -2.518 13.324 1.254 1.00 0.00 O ATOM 464 CB ARG A 828 0.268 12.227 -0.120 1.00 0.00 C ATOM 465 CG ARG A 828 -0.061 12.803 -1.488 1.00 0.00 C ATOM 466 CD ARG A 828 1.177 13.370 -2.166 1.00 0.00 C ATOM 467 NE ARG A 828 1.499 14.711 -1.684 1.00 0.00 N ATOM 468 CZ ARG A 828 2.695 15.272 -1.818 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.678 14.612 -2.415 1.00 0.00 N ATOM 470 NH2 ARG A 828 2.910 16.496 -1.354 1.00 0.00 N ATOM 0 H ARG A 828 -0.665 10.012 -0.702 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.733 11.580 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.700 13.012 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.029 11.455 -0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.497 12.026 -2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.811 13.587 -1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.024 12.707 -1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.018 13.401 -3.244 1.00 0.00 H new ATOM 0 HE ARG A 828 0.765 15.245 -1.219 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.517 13.671 -2.773 1.00 0.00 H new ATOM 0 HH12 ARG A 828 4.596 15.046 -2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 828 2.156 17.007 -0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 828 3.829 16.926 -1.457 1.00 0.00 H new