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 -148:sc= -0.715 USER MOD Set 1.2: A 813 CYS SG : rot 180:sc= -0.866 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -1.99 K(o=-3.6,f=-6.4!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.163 X(o=-0.16,f=-0.65) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 141:sc= -0.0153 (180deg=-0.726) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.112 -3.712 -4.572 1.00 0.00 N ATOM 136 CA TYR A 808 -2.168 -2.584 -3.648 1.00 0.00 C ATOM 137 C TYR A 808 -3.554 -1.947 -3.651 1.00 0.00 C ATOM 138 O TYR A 808 -4.220 -1.888 -4.685 1.00 0.00 O ATOM 139 CB TYR A 808 -1.114 -1.541 -4.020 1.00 0.00 C ATOM 140 CG TYR A 808 0.279 -2.111 -4.163 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.097 -2.284 -3.053 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.777 -2.476 -5.407 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.371 -2.805 -3.179 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.049 -2.999 -5.543 1.00 0.00 C ATOM 145 CZ TYR A 808 2.842 -3.161 -4.426 1.00 0.00 C ATOM 146 OH TYR A 808 4.110 -3.680 -4.557 1.00 0.00 O ATOM 0 HA TYR A 808 -1.962 -2.957 -2.645 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.401 -1.066 -4.958 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -1.102 -0.761 -3.258 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.731 -2.007 -2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.159 -2.349 -6.284 1.00 0.00 H new ATOM 0 HE1 TYR A 808 2.994 -2.933 -2.306 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.420 -3.279 -6.518 1.00 0.00 H new ATOM 0 HH TYR A 808 4.286 -3.879 -5.500 1.00 0.00 H new ATOM 156 N GLU A 809 -3.982 -1.471 -2.486 1.00 0.00 N ATOM 157 CA GLU A 809 -5.289 -0.837 -2.354 1.00 0.00 C ATOM 158 C GLU A 809 -5.302 0.144 -1.186 1.00 0.00 C ATOM 159 O GLU A 809 -5.253 -0.256 -0.022 1.00 0.00 O ATOM 160 CB GLU A 809 -6.376 -1.896 -2.157 1.00 0.00 C ATOM 161 CG GLU A 809 -7.746 -1.460 -2.648 1.00 0.00 C ATOM 162 CD GLU A 809 -8.839 -2.442 -2.273 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.537 -3.647 -2.143 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.998 -2.006 -2.111 1.00 0.00 O ATOM 0 H GLU A 809 -3.443 -1.512 -1.621 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.491 -0.285 -3.272 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.084 -2.806 -2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.441 -2.145 -1.098 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -7.983 -0.481 -2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.720 -1.347 -3.732 1.00 0.00 H new ATOM 171 N CYS A 810 -5.368 1.433 -1.504 1.00 0.00 N ATOM 172 CA CYS A 810 -5.386 2.473 -0.483 1.00 0.00 C ATOM 173 C CYS A 810 -6.211 2.037 0.724 1.00 0.00 C ATOM 174 O CYS A 810 -7.129 1.226 0.601 1.00 0.00 O ATOM 175 CB CYS A 810 -5.953 3.772 -1.059 1.00 0.00 C ATOM 176 SG CYS A 810 -5.663 5.237 -0.016 1.00 0.00 S ATOM 0 H CYS A 810 -5.410 1.782 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.360 2.644 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.511 3.945 -2.040 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.026 3.653 -1.209 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.654 6.068 -0.149 1.00 0.00 H new ATOM 181 N ASN A 811 -5.878 2.580 1.890 1.00 0.00 N ATOM 182 CA ASN A 811 -6.587 2.247 3.120 1.00 0.00 C ATOM 183 C ASN A 811 -7.584 3.342 3.486 1.00 0.00 C ATOM 184 O ASN A 811 -8.649 3.065 4.037 1.00 0.00 O ATOM 185 CB ASN A 811 -5.595 2.041 4.266 1.00 0.00 C ATOM 186 CG ASN A 811 -4.621 3.196 4.402 1.00 0.00 C ATOM 187 OD1 ASN A 811 -4.958 4.244 4.952 1.00 0.00 O ATOM 188 ND2 ASN A 811 -3.406 3.008 3.899 1.00 0.00 N ATOM 0 H ASN A 811 -5.121 3.253 2.009 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.136 1.320 2.954 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -6.143 1.920 5.200 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.039 1.118 4.100 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -2.708 3.750 3.960 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -3.171 2.122 3.451 1.00 0.00 H new ATOM 195 N GLU A 812 -7.231 4.585 3.175 1.00 0.00 N ATOM 196 CA GLU A 812 -8.096 5.721 3.473 1.00 0.00 C ATOM 197 C GLU A 812 -9.435 5.588 2.754 1.00 0.00 C ATOM 198 O GLU A 812 -10.489 5.529 3.388 1.00 0.00 O ATOM 199 CB GLU A 812 -7.414 7.029 3.066 1.00 0.00 C ATOM 200 CG GLU A 812 -6.291 7.446 4.000 1.00 0.00 C ATOM 201 CD GLU A 812 -6.728 7.498 5.451 1.00 0.00 C ATOM 202 OE1 GLU A 812 -7.593 8.337 5.779 1.00 0.00 O ATOM 203 OE2 GLU A 812 -6.204 6.702 6.258 1.00 0.00 O ATOM 0 H GLU A 812 -6.353 4.831 2.717 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.280 5.734 4.547 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -7.015 6.922 2.057 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -8.160 7.823 3.032 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -5.461 6.747 3.899 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -5.920 8.426 3.701 1.00 0.00 H new ATOM 210 N CYS A 813 -9.386 5.542 1.427 1.00 0.00 N ATOM 211 CA CYS A 813 -10.594 5.417 0.620 1.00 0.00 C ATOM 212 C CYS A 813 -10.804 3.972 0.175 1.00 0.00 C ATOM 213 O CYS A 813 -11.892 3.418 0.323 1.00 0.00 O ATOM 214 CB CYS A 813 -10.513 6.332 -0.603 1.00 0.00 C ATOM 215 SG CYS A 813 -9.034 6.067 -1.633 1.00 0.00 S ATOM 0 H CYS A 813 -8.522 5.589 0.887 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.443 5.717 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.401 6.181 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.529 7.369 -0.269 1.00 0.00 H new ATOM 0 HG CYS A 813 -9.056 6.885 -2.643 1.00 0.00 H new ATOM 220 N GLY A 814 -9.752 3.368 -0.371 1.00 0.00 N ATOM 221 CA GLY A 814 -9.841 1.994 -0.829 1.00 0.00 C ATOM 222 C GLY A 814 -9.517 1.853 -2.303 1.00 0.00 C ATOM 223 O GLY A 814 -9.802 0.822 -2.913 1.00 0.00 O ATOM 0 H GLY A 814 -8.840 3.806 -0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.156 1.376 -0.249 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.847 1.617 -0.643 1.00 0.00 H new ATOM 227 N LYS A 815 -8.921 2.891 -2.879 1.00 0.00 N ATOM 228 CA LYS A 815 -8.558 2.880 -4.291 1.00 0.00 C ATOM 229 C LYS A 815 -7.658 1.690 -4.611 1.00 0.00 C ATOM 230 O LYS A 815 -7.246 0.953 -3.716 1.00 0.00 O ATOM 231 CB LYS A 815 -7.851 4.184 -4.667 1.00 0.00 C ATOM 232 CG LYS A 815 -8.796 5.360 -4.841 1.00 0.00 C ATOM 233 CD LYS A 815 -9.403 5.386 -6.234 1.00 0.00 C ATOM 234 CE LYS A 815 -10.652 6.253 -6.281 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.249 6.292 -7.644 1.00 0.00 N ATOM 0 H LYS A 815 -8.679 3.752 -2.389 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.473 2.789 -4.876 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.120 4.427 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.298 4.033 -5.594 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.591 5.302 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.258 6.290 -4.660 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.669 5.765 -6.945 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.652 4.371 -6.543 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -11.387 5.869 -5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.403 7.266 -5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -12.098 6.893 -7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -10.557 6.682 -8.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.510 5.329 -7.936 1.00 0.00 H new ATOM 249 N ALA A 816 -7.356 1.511 -5.893 1.00 0.00 N ATOM 250 CA ALA A 816 -6.502 0.413 -6.330 1.00 0.00 C ATOM 251 C ALA A 816 -5.403 0.911 -7.262 1.00 0.00 C ATOM 252 O ALA A 816 -5.605 1.851 -8.032 1.00 0.00 O ATOM 253 CB ALA A 816 -7.333 -0.660 -7.017 1.00 0.00 C ATOM 0 H ALA A 816 -7.690 2.112 -6.647 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.027 -0.019 -5.449 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.683 -1.474 -7.338 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.078 -1.044 -6.321 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.834 -0.232 -7.885 1.00 0.00 H new ATOM 259 N PHE A 817 -4.238 0.276 -7.187 1.00 0.00 N ATOM 260 CA PHE A 817 -3.105 0.656 -8.024 1.00 0.00 C ATOM 261 C PHE A 817 -2.200 -0.543 -8.290 1.00 0.00 C ATOM 262 O PHE A 817 -1.729 -1.198 -7.359 1.00 0.00 O ATOM 263 CB PHE A 817 -2.304 1.776 -7.356 1.00 0.00 C ATOM 264 CG PHE A 817 -3.157 2.903 -6.849 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.715 2.852 -5.582 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.402 4.014 -7.641 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.501 3.888 -5.113 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.187 5.053 -7.176 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.737 4.989 -5.911 1.00 0.00 C ATOM 0 H PHE A 817 -4.053 -0.504 -6.556 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.493 1.015 -8.977 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.735 1.359 -6.525 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.581 2.171 -8.070 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.534 1.993 -4.953 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -2.975 4.069 -8.632 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.930 3.836 -4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.370 5.914 -7.802 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.351 5.799 -5.547 1.00 0.00 H new ATOM 279 N ILE A 818 -1.961 -0.824 -9.566 1.00 0.00 N ATOM 280 CA ILE A 818 -1.112 -1.944 -9.956 1.00 0.00 C ATOM 281 C ILE A 818 0.297 -1.786 -9.395 1.00 0.00 C ATOM 282 O ILE A 818 0.991 -2.772 -9.147 1.00 0.00 O ATOM 283 CB ILE A 818 -1.030 -2.082 -11.487 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.511 -0.785 -12.111 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.392 -2.443 -12.060 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.026 -0.962 -13.514 1.00 0.00 C ATOM 0 H ILE A 818 -2.343 -0.292 -10.348 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.567 -2.844 -9.542 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.332 -2.884 -11.728 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.317 -0.052 -12.129 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.277 -0.377 -11.478 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.318 -2.537 -13.143 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.726 -3.390 -11.636 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.110 -1.661 -11.812 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.376 -0.002 -13.893 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.854 -1.671 -13.500 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.765 -1.341 -14.161 1.00 0.00 H new ATOM 298 N TRP A 819 0.713 -0.540 -9.195 1.00 0.00 N ATOM 299 CA TRP A 819 2.039 -0.253 -8.661 1.00 0.00 C ATOM 300 C TRP A 819 1.947 0.308 -7.247 1.00 0.00 C ATOM 301 O TRP A 819 0.922 0.869 -6.856 1.00 0.00 O ATOM 302 CB TRP A 819 2.774 0.735 -9.568 1.00 0.00 C ATOM 303 CG TRP A 819 3.453 0.080 -10.733 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.011 -1.004 -11.436 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.696 0.467 -11.328 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.905 -1.315 -12.432 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.947 -0.427 -12.388 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.621 1.483 -11.071 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.084 -0.334 -13.186 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.749 1.573 -11.864 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.972 0.670 -12.912 1.00 0.00 C ATOM 0 H TRP A 819 0.151 0.287 -9.395 1.00 0.00 H new ATOM 0 HA TRP A 819 2.599 -1.188 -8.625 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.064 1.474 -9.939 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.517 1.274 -8.980 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.094 -1.538 -11.238 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.808 -2.083 -13.097 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.457 2.185 -10.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.259 -1.030 -13.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.471 2.353 -11.673 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.862 0.769 -13.515 1.00 0.00 H new ATOM 322 N LYS A 820 3.023 0.155 -6.482 1.00 0.00 N ATOM 323 CA LYS A 820 3.064 0.648 -5.111 1.00 0.00 C ATOM 324 C LYS A 820 3.137 2.171 -5.082 1.00 0.00 C ATOM 325 O LYS A 820 2.273 2.833 -4.508 1.00 0.00 O ATOM 326 CB LYS A 820 4.264 0.055 -4.370 1.00 0.00 C ATOM 327 CG LYS A 820 4.479 0.646 -2.987 1.00 0.00 C ATOM 328 CD LYS A 820 3.328 0.311 -2.053 1.00 0.00 C ATOM 329 CE LYS A 820 3.764 0.349 -0.596 1.00 0.00 C ATOM 330 NZ LYS A 820 3.619 1.710 -0.009 1.00 0.00 N ATOM 0 H LYS A 820 3.879 -0.307 -6.789 1.00 0.00 H new ATOM 0 HA LYS A 820 2.146 0.337 -4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.127 -1.022 -4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.163 0.212 -4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.411 0.266 -2.569 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.583 1.728 -3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.514 1.019 -2.209 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.940 -0.679 -2.292 1.00 0.00 H new ATOM 0 HE2 LYS A 820 3.169 -0.360 -0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 820 4.803 0.029 -0.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.275 1.631 0.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 4.541 2.190 -0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.939 2.260 -0.572 1.00 0.00 H new ATOM 344 N SER A 821 4.174 2.721 -5.706 1.00 0.00 N ATOM 345 CA SER A 821 4.362 4.167 -5.750 1.00 0.00 C ATOM 346 C SER A 821 3.035 4.879 -5.996 1.00 0.00 C ATOM 347 O SER A 821 2.657 5.786 -5.252 1.00 0.00 O ATOM 348 CB SER A 821 5.363 4.539 -6.845 1.00 0.00 C ATOM 349 OG SER A 821 6.690 4.245 -6.443 1.00 0.00 O ATOM 0 H SER A 821 4.897 2.187 -6.188 1.00 0.00 H new ATOM 0 HA SER A 821 4.754 4.488 -4.785 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.127 3.993 -7.759 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.276 5.601 -7.076 1.00 0.00 H new ATOM 0 HG SER A 821 7.311 4.490 -7.160 1.00 0.00 H new ATOM 355 N LEU A 822 2.332 4.462 -7.043 1.00 0.00 N ATOM 356 CA LEU A 822 1.046 5.060 -7.388 1.00 0.00 C ATOM 357 C LEU A 822 0.165 5.207 -6.152 1.00 0.00 C ATOM 358 O LEU A 822 -0.539 6.205 -5.993 1.00 0.00 O ATOM 359 CB LEU A 822 0.332 4.208 -8.439 1.00 0.00 C ATOM 360 CG LEU A 822 1.118 3.923 -9.719 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.308 3.043 -10.658 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.507 5.223 -10.407 1.00 0.00 C ATOM 0 H LEU A 822 2.630 3.713 -7.668 1.00 0.00 H new ATOM 0 HA LEU A 822 1.232 6.052 -7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.062 3.256 -7.983 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.598 4.707 -8.711 1.00 0.00 H new ATOM 0 HG LEU A 822 2.030 3.390 -9.451 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.883 2.851 -11.564 1.00 0.00 H new ATOM 0 HD12 LEU A 822 0.081 2.098 -10.165 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.622 3.549 -10.919 1.00 0.00 H new ATOM 0 HD21 LEU A 822 2.066 5.001 -11.316 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.607 5.783 -10.662 1.00 0.00 H new ATOM 0 HD23 LEU A 822 2.127 5.818 -9.737 1.00 0.00 H new ATOM 374 N LEU A 823 0.210 4.208 -5.277 1.00 0.00 N ATOM 375 CA LEU A 823 -0.583 4.227 -4.053 1.00 0.00 C ATOM 376 C LEU A 823 -0.016 5.229 -3.052 1.00 0.00 C ATOM 377 O LEU A 823 -0.763 5.908 -2.348 1.00 0.00 O ATOM 378 CB LEU A 823 -0.624 2.832 -3.427 1.00 0.00 C ATOM 379 CG LEU A 823 -1.084 2.763 -1.970 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.588 2.968 -1.875 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.685 1.433 -1.347 1.00 0.00 C ATOM 0 H LEU A 823 0.787 3.375 -5.393 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.597 4.533 -4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.286 2.206 -4.026 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.373 2.396 -3.493 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.593 3.563 -1.416 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.897 2.916 -0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.848 3.945 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.098 2.190 -2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -1.020 1.402 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.148 0.617 -1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.399 1.326 -1.381 1.00 0.00 H new ATOM 393 N ILE A 824 1.309 5.316 -2.997 1.00 0.00 N ATOM 394 CA ILE A 824 1.976 6.237 -2.085 1.00 0.00 C ATOM 395 C ILE A 824 1.639 7.686 -2.423 1.00 0.00 C ATOM 396 O ILE A 824 1.118 8.425 -1.588 1.00 0.00 O ATOM 397 CB ILE A 824 3.505 6.056 -2.120 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.882 4.641 -1.676 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.181 7.093 -1.235 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.330 4.292 -1.940 1.00 0.00 C ATOM 0 H ILE A 824 1.941 4.760 -3.573 1.00 0.00 H new ATOM 0 HA ILE A 824 1.614 6.006 -1.083 1.00 0.00 H new ATOM 0 HB ILE A 824 3.851 6.200 -3.144 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.680 4.537 -0.610 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.244 3.924 -2.193 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.261 6.952 -1.270 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.933 8.093 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.833 6.978 -0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.527 3.275 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.532 4.363 -3.009 1.00 0.00 H new ATOM 0 HD13 ILE A 824 5.976 4.986 -1.401 1.00 0.00 H new ATOM 412 N VAL A 825 1.939 8.085 -3.655 1.00 0.00 N ATOM 413 CA VAL A 825 1.665 9.444 -4.106 1.00 0.00 C ATOM 414 C VAL A 825 0.176 9.761 -4.025 1.00 0.00 C ATOM 415 O VAL A 825 -0.235 10.911 -4.187 1.00 0.00 O ATOM 416 CB VAL A 825 2.147 9.663 -5.553 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.823 11.076 -6.015 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.638 9.385 -5.665 1.00 0.00 C ATOM 0 H VAL A 825 2.372 7.486 -4.358 1.00 0.00 H new ATOM 0 HA VAL A 825 2.212 10.114 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 825 1.621 8.964 -6.203 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.171 11.213 -7.039 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.745 11.234 -5.973 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.321 11.795 -5.364 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.962 9.545 -6.694 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.184 10.058 -5.004 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.838 8.353 -5.378 1.00 0.00 H new ATOM 428 N HIS A 826 -0.629 8.734 -3.771 1.00 0.00 N ATOM 429 CA HIS A 826 -2.074 8.903 -3.667 1.00 0.00 C ATOM 430 C HIS A 826 -2.496 9.084 -2.212 1.00 0.00 C ATOM 431 O HIS A 826 -3.136 10.075 -1.860 1.00 0.00 O ATOM 432 CB HIS A 826 -2.795 7.699 -4.273 1.00 0.00 C ATOM 433 CG HIS A 826 -4.217 7.565 -3.825 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.285 8.043 -4.555 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.746 7.000 -2.714 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.409 7.780 -3.912 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.109 7.147 -2.792 1.00 0.00 N ATOM 0 H HIS A 826 -0.305 7.777 -3.633 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.351 9.799 -4.222 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.771 7.781 -5.360 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.253 6.791 -4.010 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.198 6.523 -1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.403 8.038 -4.245 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.781 6.820 -2.098 1.00 0.00 H new ATOM 445 N GLU A 827 -2.133 8.121 -1.371 1.00 0.00 N ATOM 446 CA GLU A 827 -2.475 8.174 0.045 1.00 0.00 C ATOM 447 C GLU A 827 -2.348 9.597 0.583 1.00 0.00 C ATOM 448 O GLU A 827 -3.132 10.024 1.431 1.00 0.00 O ATOM 449 CB GLU A 827 -1.575 7.232 0.847 1.00 0.00 C ATOM 450 CG GLU A 827 -1.896 5.761 0.640 1.00 0.00 C ATOM 451 CD GLU A 827 -1.287 4.875 1.710 1.00 0.00 C ATOM 452 OE1 GLU A 827 -1.247 5.304 2.882 1.00 0.00 O ATOM 453 OE2 GLU A 827 -0.850 3.755 1.375 1.00 0.00 O ATOM 0 H GLU A 827 -1.602 7.295 -1.646 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.511 7.854 0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.536 7.411 0.569 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.667 7.470 1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.978 5.626 0.634 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.530 5.447 -0.338 1.00 0.00 H new ATOM 460 N ARG A 828 -1.355 10.325 0.084 1.00 0.00 N ATOM 461 CA ARG A 828 -1.123 11.698 0.514 1.00 0.00 C ATOM 462 C ARG A 828 -2.381 12.542 0.339 1.00 0.00 C ATOM 463 O ARG A 828 -2.758 13.307 1.228 1.00 0.00 O ATOM 464 CB ARG A 828 0.032 12.315 -0.277 1.00 0.00 C ATOM 465 CG ARG A 828 -0.339 12.692 -1.702 1.00 0.00 C ATOM 466 CD ARG A 828 0.855 13.255 -2.458 1.00 0.00 C ATOM 467 NE ARG A 828 1.250 14.568 -1.957 1.00 0.00 N ATOM 468 CZ ARG A 828 2.059 14.745 -0.918 1.00 0.00 C ATOM 469 NH1 ARG A 828 2.556 13.698 -0.275 1.00 0.00 N ATOM 470 NH2 ARG A 828 2.373 15.972 -0.522 1.00 0.00 N ATOM 0 H ARG A 828 -0.698 9.987 -0.619 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.861 11.681 1.572 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.385 13.204 0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 828 0.862 11.609 -0.301 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.721 11.815 -2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -1.142 13.429 -1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.696 12.566 -2.372 1.00 0.00 H new ATOM 0 HD3 ARG A 828 0.611 13.330 -3.518 1.00 0.00 H new ATOM 0 HE ARG A 828 0.885 15.395 -2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.318 12.753 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 828 3.177 13.837 0.522 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.993 16.780 -1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 828 2.994 16.107 0.276 1.00 0.00 H new