USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=4 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 -149:sc= -0.297 USER MOD Set 1.2: A 813 CYS SG : rot 180:sc= 0.123 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.71! C(o=-2.9!,f=-5.9!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 821 SER OG : rot 180:sc= -0.169 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.952 -3.548 -4.676 1.00 0.00 N ATOM 136 CA TYR A 808 -2.028 -2.462 -3.707 1.00 0.00 C ATOM 137 C TYR A 808 -3.422 -1.843 -3.689 1.00 0.00 C ATOM 138 O TYR A 808 -4.097 -1.778 -4.716 1.00 0.00 O ATOM 139 CB TYR A 808 -0.986 -1.389 -4.030 1.00 0.00 C ATOM 140 CG TYR A 808 0.377 -1.950 -4.365 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.268 -2.309 -3.361 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.775 -2.120 -5.685 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.515 -2.822 -3.662 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.019 -2.633 -5.996 1.00 0.00 C ATOM 145 CZ TYR A 808 2.886 -2.982 -4.981 1.00 0.00 C ATOM 146 OH TYR A 808 4.127 -3.492 -5.286 1.00 0.00 O ATOM 0 HA TYR A 808 -1.821 -2.875 -2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.340 -0.792 -4.870 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -0.893 -0.716 -3.177 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.981 -2.185 -2.327 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.100 -1.846 -6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.195 -3.096 -2.869 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.311 -2.760 -7.028 1.00 0.00 H new ATOM 0 HH TYR A 808 4.230 -3.541 -6.259 1.00 0.00 H new ATOM 156 N GLU A 809 -3.847 -1.391 -2.513 1.00 0.00 N ATOM 157 CA GLU A 809 -5.161 -0.778 -2.361 1.00 0.00 C ATOM 158 C GLU A 809 -5.168 0.214 -1.201 1.00 0.00 C ATOM 159 O GLU A 809 -4.940 -0.159 -0.049 1.00 0.00 O ATOM 160 CB GLU A 809 -6.227 -1.852 -2.133 1.00 0.00 C ATOM 161 CG GLU A 809 -7.606 -1.458 -2.634 1.00 0.00 C ATOM 162 CD GLU A 809 -8.657 -2.509 -2.337 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.807 -3.445 -3.150 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.330 -2.396 -1.291 1.00 0.00 O ATOM 0 H GLU A 809 -3.301 -1.438 -1.653 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.390 -0.238 -3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -5.917 -2.771 -2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.286 -2.072 -1.067 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.900 -0.515 -2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.562 -1.287 -3.710 1.00 0.00 H new ATOM 171 N CYS A 810 -5.430 1.479 -1.513 1.00 0.00 N ATOM 172 CA CYS A 810 -5.466 2.525 -0.499 1.00 0.00 C ATOM 173 C CYS A 810 -6.235 2.062 0.735 1.00 0.00 C ATOM 174 O CYS A 810 -7.086 1.177 0.652 1.00 0.00 O ATOM 175 CB CYS A 810 -6.107 3.793 -1.067 1.00 0.00 C ATOM 176 SG CYS A 810 -5.857 5.277 -0.040 1.00 0.00 S ATOM 0 H CYS A 810 -5.621 1.804 -2.461 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.440 2.745 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.700 3.979 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.177 3.624 -1.188 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.872 6.077 -0.179 1.00 0.00 H new ATOM 181 N ASN A 811 -5.929 2.666 1.878 1.00 0.00 N ATOM 182 CA ASN A 811 -6.592 2.316 3.129 1.00 0.00 C ATOM 183 C ASN A 811 -7.644 3.357 3.497 1.00 0.00 C ATOM 184 O ASN A 811 -8.705 3.021 4.024 1.00 0.00 O ATOM 185 CB ASN A 811 -5.565 2.192 4.257 1.00 0.00 C ATOM 186 CG ASN A 811 -4.944 0.810 4.324 1.00 0.00 C ATOM 187 OD1 ASN A 811 -4.479 0.276 3.316 1.00 0.00 O ATOM 188 ND2 ASN A 811 -4.934 0.223 5.515 1.00 0.00 N ATOM 0 H ASN A 811 -5.226 3.400 1.964 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.089 1.356 2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.779 2.934 4.113 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -6.046 2.418 5.209 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -4.530 -0.707 5.622 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -5.330 0.703 6.323 1.00 0.00 H new ATOM 195 N GLU A 812 -7.343 4.621 3.216 1.00 0.00 N ATOM 196 CA GLU A 812 -8.264 5.710 3.518 1.00 0.00 C ATOM 197 C GLU A 812 -9.582 5.532 2.770 1.00 0.00 C ATOM 198 O GLU A 812 -10.643 5.397 3.380 1.00 0.00 O ATOM 199 CB GLU A 812 -7.635 7.056 3.151 1.00 0.00 C ATOM 200 CG GLU A 812 -6.848 7.689 4.286 1.00 0.00 C ATOM 201 CD GLU A 812 -7.733 8.446 5.258 1.00 0.00 C ATOM 202 OE1 GLU A 812 -8.567 7.802 5.928 1.00 0.00 O ATOM 203 OE2 GLU A 812 -7.590 9.684 5.348 1.00 0.00 O ATOM 0 H GLU A 812 -6.469 4.916 2.780 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.468 5.692 4.588 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.975 6.918 2.295 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.422 7.742 2.839 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -6.305 6.912 4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -6.104 8.370 3.872 1.00 0.00 H new ATOM 210 N CYS A 813 -9.507 5.533 1.443 1.00 0.00 N ATOM 211 CA CYS A 813 -10.693 5.372 0.609 1.00 0.00 C ATOM 212 C CYS A 813 -10.855 3.920 0.168 1.00 0.00 C ATOM 213 O CYS A 813 -11.937 3.346 0.275 1.00 0.00 O ATOM 214 CB CYS A 813 -10.606 6.283 -0.617 1.00 0.00 C ATOM 215 SG CYS A 813 -9.097 6.050 -1.611 1.00 0.00 S ATOM 0 H CYS A 813 -8.637 5.644 0.922 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.564 5.652 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.476 6.107 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.656 7.321 -0.289 1.00 0.00 H new ATOM 0 HG CYS A 813 -9.116 6.863 -2.625 1.00 0.00 H new ATOM 220 N GLY A 814 -9.770 3.333 -0.328 1.00 0.00 N ATOM 221 CA GLY A 814 -9.813 1.954 -0.777 1.00 0.00 C ATOM 222 C GLY A 814 -9.469 1.812 -2.247 1.00 0.00 C ATOM 223 O GLY A 814 -9.719 0.770 -2.853 1.00 0.00 O ATOM 0 H GLY A 814 -8.862 3.788 -0.427 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.116 1.360 -0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.809 1.548 -0.599 1.00 0.00 H new ATOM 227 N LYS A 815 -8.894 2.863 -2.822 1.00 0.00 N ATOM 228 CA LYS A 815 -8.515 2.853 -4.230 1.00 0.00 C ATOM 229 C LYS A 815 -7.691 1.614 -4.562 1.00 0.00 C ATOM 230 O LYS A 815 -7.212 0.917 -3.668 1.00 0.00 O ATOM 231 CB LYS A 815 -7.721 4.115 -4.574 1.00 0.00 C ATOM 232 CG LYS A 815 -8.594 5.322 -4.869 1.00 0.00 C ATOM 233 CD LYS A 815 -8.960 5.400 -6.342 1.00 0.00 C ATOM 234 CE LYS A 815 -10.158 4.520 -6.665 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.745 4.850 -7.993 1.00 0.00 N ATOM 0 H LYS A 815 -8.680 3.733 -2.334 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.427 2.831 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.056 4.353 -3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.091 3.913 -5.440 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.503 5.270 -4.270 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.070 6.231 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.183 6.433 -6.608 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -8.107 5.092 -6.947 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -9.854 3.473 -6.652 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.917 4.641 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -11.559 4.229 -8.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.058 5.842 -7.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.029 4.710 -8.734 1.00 0.00 H new ATOM 249 N ALA A 816 -7.528 1.345 -5.854 1.00 0.00 N ATOM 250 CA ALA A 816 -6.758 0.192 -6.303 1.00 0.00 C ATOM 251 C ALA A 816 -5.710 0.600 -7.334 1.00 0.00 C ATOM 252 O ALA A 816 -6.033 1.204 -8.357 1.00 0.00 O ATOM 253 CB ALA A 816 -7.684 -0.868 -6.880 1.00 0.00 C ATOM 0 H ALA A 816 -7.919 1.910 -6.608 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.238 -0.226 -5.441 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -7.096 -1.724 -7.212 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.391 -1.188 -6.115 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -8.229 -0.452 -7.727 1.00 0.00 H new ATOM 259 N PHE A 817 -4.454 0.265 -7.057 1.00 0.00 N ATOM 260 CA PHE A 817 -3.358 0.598 -7.960 1.00 0.00 C ATOM 261 C PHE A 817 -2.516 -0.636 -8.272 1.00 0.00 C ATOM 262 O PHE A 817 -2.389 -1.538 -7.444 1.00 0.00 O ATOM 263 CB PHE A 817 -2.477 1.689 -7.347 1.00 0.00 C ATOM 264 CG PHE A 817 -3.253 2.867 -6.831 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.827 2.837 -5.570 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.409 4.004 -7.607 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.542 3.919 -5.093 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.123 5.089 -7.135 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.691 5.047 -5.876 1.00 0.00 C ATOM 0 H PHE A 817 -4.170 -0.236 -6.215 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.787 0.968 -8.891 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.897 1.260 -6.530 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.765 2.034 -8.097 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.714 1.958 -4.953 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.968 4.043 -8.592 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.984 3.883 -4.108 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.237 5.969 -7.750 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.250 5.894 -5.505 1.00 0.00 H new ATOM 279 N ILE A 818 -1.945 -0.667 -9.471 1.00 0.00 N ATOM 280 CA ILE A 818 -1.115 -1.789 -9.892 1.00 0.00 C ATOM 281 C ILE A 818 0.286 -1.690 -9.298 1.00 0.00 C ATOM 282 O ILE A 818 0.914 -2.704 -8.993 1.00 0.00 O ATOM 283 CB ILE A 818 -1.006 -1.864 -11.426 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.443 -0.555 -11.984 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.365 -2.166 -12.040 1.00 0.00 C ATOM 286 CD1 ILE A 818 -0.064 -0.635 -13.446 1.00 0.00 C ATOM 0 H ILE A 818 -2.042 0.071 -10.168 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.599 -2.694 -9.526 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.323 -2.672 -11.687 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.182 0.235 -11.851 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.435 -0.270 -11.404 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.271 -2.216 -13.125 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.730 -3.121 -11.663 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.068 -1.378 -11.772 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.327 0.328 -13.774 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.698 -1.402 -13.583 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.944 -0.889 -14.037 1.00 0.00 H new ATOM 298 N TRP A 819 0.768 -0.464 -9.136 1.00 0.00 N ATOM 299 CA TRP A 819 2.095 -0.232 -8.577 1.00 0.00 C ATOM 300 C TRP A 819 1.999 0.404 -7.194 1.00 0.00 C ATOM 301 O TRP A 819 1.081 1.175 -6.917 1.00 0.00 O ATOM 302 CB TRP A 819 2.915 0.663 -9.508 1.00 0.00 C ATOM 303 CG TRP A 819 3.511 -0.076 -10.668 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.042 -1.226 -11.236 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.688 0.285 -11.399 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.857 -1.602 -12.276 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.873 -0.692 -12.398 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.602 1.338 -11.310 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.935 -0.645 -13.297 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.655 1.383 -12.203 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.815 0.398 -13.186 1.00 0.00 C ATOM 0 H TRP A 819 0.260 0.385 -9.384 1.00 0.00 H new ATOM 0 HA TRP A 819 2.594 -1.196 -8.480 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.278 1.464 -9.885 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.715 1.134 -8.936 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.160 -1.761 -10.915 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.726 -2.426 -12.863 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.487 2.103 -10.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.060 -1.404 -14.055 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.368 2.192 -12.142 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.649 0.463 -13.870 1.00 0.00 H new ATOM 322 N LYS A 820 2.954 0.077 -6.330 1.00 0.00 N ATOM 323 CA LYS A 820 2.979 0.618 -4.976 1.00 0.00 C ATOM 324 C LYS A 820 3.079 2.140 -5.000 1.00 0.00 C ATOM 325 O LYS A 820 2.183 2.838 -4.524 1.00 0.00 O ATOM 326 CB LYS A 820 4.155 0.031 -4.192 1.00 0.00 C ATOM 327 CG LYS A 820 4.341 0.654 -2.819 1.00 0.00 C ATOM 328 CD LYS A 820 3.164 0.353 -1.906 1.00 0.00 C ATOM 329 CE LYS A 820 3.332 1.012 -0.546 1.00 0.00 C ATOM 330 NZ LYS A 820 2.614 0.265 0.524 1.00 0.00 N ATOM 0 H LYS A 820 3.721 -0.560 -6.543 1.00 0.00 H new ATOM 0 HA LYS A 820 2.047 0.341 -4.483 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.005 -1.043 -4.078 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.069 0.165 -4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.258 0.276 -2.368 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.457 1.733 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.243 0.704 -2.370 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.066 -0.725 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.392 1.071 -0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 820 2.957 2.035 -0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 2.753 0.746 1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 1.599 0.230 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.989 -0.703 0.583 1.00 0.00 H new ATOM 344 N SER A 821 4.173 2.648 -5.557 1.00 0.00 N ATOM 345 CA SER A 821 4.390 4.088 -5.641 1.00 0.00 C ATOM 346 C SER A 821 3.074 4.823 -5.872 1.00 0.00 C ATOM 347 O SER A 821 2.724 5.743 -5.130 1.00 0.00 O ATOM 348 CB SER A 821 5.373 4.412 -6.768 1.00 0.00 C ATOM 349 OG SER A 821 4.854 4.020 -8.026 1.00 0.00 O ATOM 0 H SER A 821 4.923 2.084 -5.957 1.00 0.00 H new ATOM 0 HA SER A 821 4.812 4.423 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.583 5.482 -6.775 1.00 0.00 H new ATOM 0 HB3 SER A 821 6.319 3.902 -6.587 1.00 0.00 H new ATOM 0 HG SER A 821 5.500 4.239 -8.729 1.00 0.00 H new ATOM 355 N LEU A 822 2.347 4.412 -6.905 1.00 0.00 N ATOM 356 CA LEU A 822 1.068 5.031 -7.235 1.00 0.00 C ATOM 357 C LEU A 822 0.213 5.214 -5.986 1.00 0.00 C ATOM 358 O LEU A 822 -0.397 6.266 -5.786 1.00 0.00 O ATOM 359 CB LEU A 822 0.317 4.180 -8.261 1.00 0.00 C ATOM 360 CG LEU A 822 1.048 3.917 -9.578 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.174 3.104 -10.521 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.463 5.228 -10.230 1.00 0.00 C ATOM 0 H LEU A 822 2.621 3.653 -7.529 1.00 0.00 H new ATOM 0 HA LEU A 822 1.268 6.013 -7.663 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.079 3.220 -7.803 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.630 4.670 -8.486 1.00 0.00 H new ATOM 0 HG LEU A 822 1.948 3.341 -9.362 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.711 2.927 -11.453 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.072 2.149 -10.057 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.744 3.653 -10.730 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.982 5.021 -11.166 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.577 5.830 -10.432 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.128 5.773 -9.560 1.00 0.00 H new ATOM 374 N LEU A 823 0.174 4.185 -5.146 1.00 0.00 N ATOM 375 CA LEU A 823 -0.605 4.233 -3.914 1.00 0.00 C ATOM 376 C LEU A 823 -0.046 5.281 -2.956 1.00 0.00 C ATOM 377 O LEU A 823 -0.796 5.941 -2.237 1.00 0.00 O ATOM 378 CB LEU A 823 -0.612 2.860 -3.239 1.00 0.00 C ATOM 379 CG LEU A 823 -1.066 2.833 -1.779 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.568 3.055 -1.683 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.677 1.516 -1.124 1.00 0.00 C ATOM 0 H LEU A 823 0.673 3.308 -5.296 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.627 4.511 -4.170 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.261 2.198 -3.813 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.395 2.445 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.565 3.642 -1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.873 3.033 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.821 4.024 -2.114 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.088 2.268 -2.229 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.008 1.514 -0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.150 0.691 -1.657 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.406 1.398 -1.160 1.00 0.00 H new ATOM 393 N ILE A 824 1.274 5.429 -2.955 1.00 0.00 N ATOM 394 CA ILE A 824 1.933 6.398 -2.089 1.00 0.00 C ATOM 395 C ILE A 824 1.564 7.825 -2.481 1.00 0.00 C ATOM 396 O ILE A 824 1.017 8.580 -1.677 1.00 0.00 O ATOM 397 CB ILE A 824 3.465 6.245 -2.134 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.875 4.855 -1.643 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.131 7.326 -1.297 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.313 4.504 -1.955 1.00 0.00 C ATOM 0 H ILE A 824 1.908 4.890 -3.544 1.00 0.00 H new ATOM 0 HA ILE A 824 1.587 6.201 -1.074 1.00 0.00 H new ATOM 0 HB ILE A 824 3.796 6.358 -3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.721 4.799 -0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.221 4.111 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.213 7.204 -1.339 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.861 8.307 -1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.797 7.243 -0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.534 3.505 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.467 4.527 -3.034 1.00 0.00 H new ATOM 0 HD13 ILE A 824 5.976 5.226 -1.478 1.00 0.00 H new ATOM 412 N VAL A 825 1.866 8.188 -3.723 1.00 0.00 N ATOM 413 CA VAL A 825 1.564 9.524 -4.224 1.00 0.00 C ATOM 414 C VAL A 825 0.075 9.829 -4.111 1.00 0.00 C ATOM 415 O VAL A 825 -0.350 10.974 -4.273 1.00 0.00 O ATOM 416 CB VAL A 825 2.000 9.685 -5.693 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.875 11.136 -6.131 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.423 9.182 -5.884 1.00 0.00 C ATOM 0 H VAL A 825 2.320 7.576 -4.401 1.00 0.00 H new ATOM 0 HA VAL A 825 2.124 10.227 -3.608 1.00 0.00 H new ATOM 0 HB VAL A 825 1.340 9.084 -6.318 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.187 11.230 -7.171 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.838 11.458 -6.033 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.510 11.761 -5.503 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.715 9.303 -6.927 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.099 9.754 -5.249 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.476 8.128 -5.613 1.00 0.00 H new ATOM 428 N HIS A 826 -0.716 8.798 -3.832 1.00 0.00 N ATOM 429 CA HIS A 826 -2.160 8.956 -3.695 1.00 0.00 C ATOM 430 C HIS A 826 -2.549 9.157 -2.234 1.00 0.00 C ATOM 431 O HIS A 826 -3.153 10.167 -1.877 1.00 0.00 O ATOM 432 CB HIS A 826 -2.883 7.735 -4.265 1.00 0.00 C ATOM 433 CG HIS A 826 -4.307 7.620 -3.815 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.368 8.126 -4.537 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.844 7.050 -2.711 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.495 7.874 -3.895 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.204 7.221 -2.784 1.00 0.00 N ATOM 0 H HIS A 826 -0.382 7.844 -3.696 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.459 9.841 -4.256 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.857 7.783 -5.354 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.344 6.834 -3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.303 6.553 -1.920 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.485 8.154 -4.223 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.880 6.897 -2.093 1.00 0.00 H new ATOM 445 N GLU A 827 -2.198 8.188 -1.394 1.00 0.00 N ATOM 446 CA GLU A 827 -2.513 8.259 0.028 1.00 0.00 C ATOM 447 C GLU A 827 -2.343 9.682 0.552 1.00 0.00 C ATOM 448 O GLU A 827 -3.135 10.153 1.368 1.00 0.00 O ATOM 449 CB GLU A 827 -1.619 7.302 0.819 1.00 0.00 C ATOM 450 CG GLU A 827 -2.016 5.842 0.679 1.00 0.00 C ATOM 451 CD GLU A 827 -1.245 4.935 1.618 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.128 4.512 1.252 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.759 4.648 2.719 1.00 0.00 O ATOM 0 H GLU A 827 -1.696 7.345 -1.673 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.554 7.964 0.159 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.588 7.423 0.486 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.648 7.578 1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.083 5.739 0.875 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.849 5.521 -0.349 1.00 0.00 H new ATOM 460 N ARG A 828 -1.303 10.360 0.078 1.00 0.00 N ATOM 461 CA ARG A 828 -1.027 11.729 0.499 1.00 0.00 C ATOM 462 C ARG A 828 -2.224 12.634 0.224 1.00 0.00 C ATOM 463 O ARG A 828 -2.602 13.454 1.062 1.00 0.00 O ATOM 464 CB ARG A 828 0.210 12.267 -0.221 1.00 0.00 C ATOM 465 CG ARG A 828 0.059 12.321 -1.733 1.00 0.00 C ATOM 466 CD ARG A 828 1.348 12.765 -2.406 1.00 0.00 C ATOM 467 NE ARG A 828 1.435 14.218 -2.519 1.00 0.00 N ATOM 468 CZ ARG A 828 1.887 15.005 -1.549 1.00 0.00 C ATOM 469 NH1 ARG A 828 2.293 14.481 -0.400 1.00 0.00 N ATOM 470 NH2 ARG A 828 1.936 16.319 -1.727 1.00 0.00 N ATOM 0 H ARG A 828 -0.638 9.984 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.839 11.722 1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.429 13.268 0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.066 11.640 0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.228 11.338 -2.106 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.745 13.009 -1.995 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.200 12.394 -1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 828 1.410 12.320 -3.399 1.00 0.00 H new ATOM 0 HE ARG A 828 1.132 14.653 -3.391 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.259 13.471 -0.260 1.00 0.00 H new ATOM 0 HH12 ARG A 828 2.640 15.088 0.343 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.626 16.726 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 828 2.283 16.922 -0.981 1.00 0.00 H new