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 175:sc= 0.315 USER MOD Set 1.2: A 813 CYS SG : rot -36:sc= 0.333 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -2.42! C(o=-1.8!,f=-6!) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= -0.0671 X(o=-0.067,f=0.18) USER MOD Single : A 815 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.2) USER MOD Single : A 821 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -1.980 -3.610 -4.370 1.00 0.00 N ATOM 136 CA TYR A 808 -2.093 -2.434 -3.516 1.00 0.00 C ATOM 137 C TYR A 808 -3.508 -1.865 -3.559 1.00 0.00 C ATOM 138 O TYR A 808 -4.156 -1.862 -4.605 1.00 0.00 O ATOM 139 CB TYR A 808 -1.088 -1.365 -3.948 1.00 0.00 C ATOM 140 CG TYR A 808 0.312 -1.899 -4.154 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.218 -1.950 -3.102 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.728 -2.350 -5.400 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.499 -2.436 -3.286 1.00 0.00 C ATOM 144 CE2 TYR A 808 2.006 -2.839 -5.593 1.00 0.00 C ATOM 145 CZ TYR A 808 2.887 -2.880 -4.532 1.00 0.00 C ATOM 146 OH TYR A 808 4.161 -3.364 -4.720 1.00 0.00 O ATOM 0 HA TYR A 808 -1.873 -2.737 -2.492 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.433 -0.907 -4.875 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -1.061 -0.578 -3.194 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.917 -1.604 -2.124 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.041 -2.318 -6.233 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.192 -2.468 -2.458 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.313 -3.187 -6.568 1.00 0.00 H new ATOM 0 HH TYR A 808 4.273 -3.637 -5.655 1.00 0.00 H new ATOM 156 N GLU A 809 -3.979 -1.382 -2.414 1.00 0.00 N ATOM 157 CA GLU A 809 -5.317 -0.809 -2.320 1.00 0.00 C ATOM 158 C GLU A 809 -5.401 0.191 -1.171 1.00 0.00 C ATOM 159 O GLU A 809 -5.405 -0.189 0.000 1.00 0.00 O ATOM 160 CB GLU A 809 -6.357 -1.915 -2.125 1.00 0.00 C ATOM 161 CG GLU A 809 -7.732 -1.559 -2.663 1.00 0.00 C ATOM 162 CD GLU A 809 -8.754 -2.653 -2.421 1.00 0.00 C ATOM 163 OE1 GLU A 809 -9.283 -2.731 -1.292 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.026 -3.430 -3.360 1.00 0.00 O ATOM 0 H GLU A 809 -3.455 -1.376 -1.539 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.526 -0.284 -3.252 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.007 -2.822 -2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.439 -2.141 -1.062 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.074 -0.637 -2.193 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.660 -1.364 -3.733 1.00 0.00 H new ATOM 171 N CYS A 810 -5.469 1.473 -1.514 1.00 0.00 N ATOM 172 CA CYS A 810 -5.552 2.530 -0.514 1.00 0.00 C ATOM 173 C CYS A 810 -6.357 2.070 0.698 1.00 0.00 C ATOM 174 O CYS A 810 -7.244 1.226 0.583 1.00 0.00 O ATOM 175 CB CYS A 810 -6.190 3.783 -1.117 1.00 0.00 C ATOM 176 SG CYS A 810 -5.885 5.305 -0.164 1.00 0.00 S ATOM 0 H CYS A 810 -5.468 1.805 -2.478 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.539 2.767 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.811 3.919 -2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.266 3.627 -1.198 1.00 0.00 H new ATOM 0 HG CYS A 810 -6.371 6.325 -0.808 1.00 0.00 H new ATOM 181 N ASN A 811 -6.039 2.631 1.861 1.00 0.00 N ATOM 182 CA ASN A 811 -6.732 2.278 3.094 1.00 0.00 C ATOM 183 C ASN A 811 -7.703 3.380 3.507 1.00 0.00 C ATOM 184 O ASN A 811 -8.712 3.119 4.162 1.00 0.00 O ATOM 185 CB ASN A 811 -5.723 2.026 4.216 1.00 0.00 C ATOM 186 CG ASN A 811 -6.291 1.157 5.321 1.00 0.00 C ATOM 187 OD1 ASN A 811 -7.507 1.067 5.491 1.00 0.00 O ATOM 188 ND2 ASN A 811 -5.412 0.513 6.079 1.00 0.00 N ATOM 0 H ASN A 811 -5.306 3.331 1.975 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.301 1.366 2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.835 1.548 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.405 2.980 4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -5.736 -0.086 6.839 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -4.413 0.617 5.902 1.00 0.00 H new ATOM 195 N GLU A 812 -7.391 4.613 3.119 1.00 0.00 N ATOM 196 CA GLU A 812 -8.236 5.754 3.450 1.00 0.00 C ATOM 197 C GLU A 812 -9.564 5.683 2.701 1.00 0.00 C ATOM 198 O GLU A 812 -10.631 5.860 3.289 1.00 0.00 O ATOM 199 CB GLU A 812 -7.518 7.063 3.113 1.00 0.00 C ATOM 200 CG GLU A 812 -8.146 8.286 3.761 1.00 0.00 C ATOM 201 CD GLU A 812 -7.767 8.431 5.222 1.00 0.00 C ATOM 202 OE1 GLU A 812 -7.882 7.434 5.966 1.00 0.00 O ATOM 203 OE2 GLU A 812 -7.357 9.540 5.622 1.00 0.00 O ATOM 0 H GLU A 812 -6.560 4.847 2.576 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.440 5.724 4.520 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.478 6.989 3.429 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.514 7.197 2.031 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -7.836 9.179 3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.231 8.221 3.676 1.00 0.00 H new ATOM 210 N CYS A 813 -9.490 5.422 1.400 1.00 0.00 N ATOM 211 CA CYS A 813 -10.684 5.327 0.570 1.00 0.00 C ATOM 212 C CYS A 813 -10.912 3.891 0.106 1.00 0.00 C ATOM 213 O CYS A 813 -12.029 3.379 0.165 1.00 0.00 O ATOM 214 CB CYS A 813 -10.562 6.253 -0.642 1.00 0.00 C ATOM 215 SG CYS A 813 -9.091 5.941 -1.671 1.00 0.00 S ATOM 0 H CYS A 813 -8.615 5.273 0.898 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.539 5.636 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.454 6.145 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.537 7.286 -0.295 1.00 0.00 H new ATOM 0 HG CYS A 813 -8.095 5.596 -0.911 1.00 0.00 H new ATOM 220 N GLY A 814 -9.844 3.247 -0.355 1.00 0.00 N ATOM 221 CA GLY A 814 -9.948 1.877 -0.822 1.00 0.00 C ATOM 222 C GLY A 814 -9.612 1.739 -2.293 1.00 0.00 C ATOM 223 O GLY A 814 -9.902 0.714 -2.911 1.00 0.00 O ATOM 0 H GLY A 814 -8.909 3.650 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.278 1.246 -0.239 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.961 1.513 -0.648 1.00 0.00 H new ATOM 227 N LYS A 815 -9.000 2.774 -2.859 1.00 0.00 N ATOM 228 CA LYS A 815 -8.624 2.765 -4.268 1.00 0.00 C ATOM 229 C LYS A 815 -7.741 1.563 -4.588 1.00 0.00 C ATOM 230 O LYS A 815 -7.379 0.793 -3.699 1.00 0.00 O ATOM 231 CB LYS A 815 -7.893 4.060 -4.630 1.00 0.00 C ATOM 232 CG LYS A 815 -8.822 5.238 -4.863 1.00 0.00 C ATOM 233 CD LYS A 815 -9.291 5.302 -6.307 1.00 0.00 C ATOM 234 CE LYS A 815 -10.087 6.569 -6.579 1.00 0.00 C ATOM 235 NZ LYS A 815 -11.044 6.392 -7.705 1.00 0.00 N ATOM 0 H LYS A 815 -8.754 3.630 -2.363 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.535 2.692 -4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.197 4.310 -3.830 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.299 3.893 -5.529 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.685 5.158 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.308 6.164 -4.605 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -8.429 5.263 -6.973 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -9.906 4.430 -6.530 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.633 6.855 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -9.402 7.385 -6.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -11.567 7.278 -7.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -10.521 6.144 -8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -11.714 5.630 -7.475 1.00 0.00 H new ATOM 249 N ALA A 816 -7.397 1.410 -5.862 1.00 0.00 N ATOM 250 CA ALA A 816 -6.553 0.304 -6.298 1.00 0.00 C ATOM 251 C ALA A 816 -5.459 0.788 -7.243 1.00 0.00 C ATOM 252 O ALA A 816 -5.625 1.789 -7.941 1.00 0.00 O ATOM 253 CB ALA A 816 -7.396 -0.770 -6.969 1.00 0.00 C ATOM 0 H ALA A 816 -7.690 2.038 -6.611 1.00 0.00 H new ATOM 0 HA ALA A 816 -6.073 -0.124 -5.418 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.753 -1.590 -7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.137 -1.145 -6.263 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -7.903 -0.346 -7.836 1.00 0.00 H new ATOM 259 N PHE A 817 -4.339 0.073 -7.261 1.00 0.00 N ATOM 260 CA PHE A 817 -3.217 0.430 -8.119 1.00 0.00 C ATOM 261 C PHE A 817 -2.293 -0.765 -8.333 1.00 0.00 C ATOM 262 O PHE A 817 -2.018 -1.524 -7.404 1.00 0.00 O ATOM 263 CB PHE A 817 -2.431 1.593 -7.509 1.00 0.00 C ATOM 264 CG PHE A 817 -3.305 2.685 -6.961 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.900 2.554 -5.716 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.532 3.841 -7.690 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.705 3.556 -5.208 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.336 4.847 -7.186 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.924 4.704 -5.945 1.00 0.00 C ATOM 0 H PHE A 817 -4.185 -0.758 -6.690 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.615 0.736 -9.086 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.795 1.212 -6.710 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.771 2.013 -8.268 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.733 1.658 -5.136 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.076 3.958 -8.662 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -5.162 3.442 -4.236 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.504 5.744 -7.763 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.554 5.488 -5.551 1.00 0.00 H new ATOM 279 N ILE A 818 -1.818 -0.925 -9.564 1.00 0.00 N ATOM 280 CA ILE A 818 -0.925 -2.028 -9.900 1.00 0.00 C ATOM 281 C ILE A 818 0.478 -1.785 -9.354 1.00 0.00 C ATOM 282 O ILE A 818 1.225 -2.727 -9.095 1.00 0.00 O ATOM 283 CB ILE A 818 -0.842 -2.240 -11.423 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.334 -0.971 -12.110 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.201 -2.640 -11.977 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.240 -1.217 -13.488 1.00 0.00 C ATOM 0 H ILE A 818 -2.036 -0.306 -10.344 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.341 -2.924 -9.439 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.137 -3.047 -11.624 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.154 -0.258 -12.189 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.430 -0.510 -11.484 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.126 -2.786 -13.055 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.527 -3.568 -11.507 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -2.925 -1.853 -11.767 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.580 -0.273 -13.914 1.00 0.00 H new ATOM 0 HD12 ILE A 818 1.081 -1.906 -13.414 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.527 -1.649 -14.130 1.00 0.00 H new ATOM 298 N TRP A 819 0.827 -0.515 -9.181 1.00 0.00 N ATOM 299 CA TRP A 819 2.141 -0.148 -8.664 1.00 0.00 C ATOM 300 C TRP A 819 2.029 0.440 -7.261 1.00 0.00 C ATOM 301 O TRP A 819 1.002 1.013 -6.898 1.00 0.00 O ATOM 302 CB TRP A 819 2.817 0.856 -9.598 1.00 0.00 C ATOM 303 CG TRP A 819 3.550 0.210 -10.735 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.203 -0.939 -11.386 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.755 0.675 -11.352 1.00 0.00 C ATOM 306 NE1 TRP A 819 4.119 -1.217 -12.371 1.00 0.00 N ATOM 307 CE2 TRP A 819 5.081 -0.242 -12.372 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.589 1.777 -11.145 1.00 0.00 C ATOM 309 CZ2 TRP A 819 6.205 -0.088 -13.178 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.705 1.927 -11.947 1.00 0.00 C ATOM 311 CH2 TRP A 819 7.004 1.000 -12.953 1.00 0.00 C ATOM 0 H TRP A 819 0.219 0.277 -9.391 1.00 0.00 H new ATOM 0 HA TRP A 819 2.749 -1.051 -8.612 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.063 1.533 -9.999 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.516 1.463 -9.023 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.335 -1.541 -11.160 1.00 0.00 H new ATOM 0 HE1 TRP A 819 4.088 -2.019 -13.000 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.366 2.498 -10.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 6.439 -0.802 -13.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.358 2.774 -11.795 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.883 1.147 -13.564 1.00 0.00 H new ATOM 322 N LYS A 820 3.091 0.293 -6.477 1.00 0.00 N ATOM 323 CA LYS A 820 3.113 0.811 -5.114 1.00 0.00 C ATOM 324 C LYS A 820 3.183 2.335 -5.111 1.00 0.00 C ATOM 325 O LYS A 820 2.373 3.002 -4.467 1.00 0.00 O ATOM 326 CB LYS A 820 4.305 0.234 -4.347 1.00 0.00 C ATOM 327 CG LYS A 820 4.522 0.877 -2.988 1.00 0.00 C ATOM 328 CD LYS A 820 3.378 0.571 -2.036 1.00 0.00 C ATOM 329 CE LYS A 820 3.689 1.037 -0.622 1.00 0.00 C ATOM 330 NZ LYS A 820 2.631 0.626 0.342 1.00 0.00 N ATOM 0 H LYS A 820 3.948 -0.181 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 820 2.189 0.507 -4.622 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.156 -0.837 -4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.207 0.358 -4.947 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.458 0.518 -2.560 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.619 1.956 -3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.469 1.058 -2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 820 3.184 -0.502 -2.032 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.648 0.625 -0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 820 3.789 2.122 -0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.004 0.682 1.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 1.811 1.259 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.338 -0.351 0.140 1.00 0.00 H new ATOM 344 N SER A 821 4.154 2.879 -5.837 1.00 0.00 N ATOM 345 CA SER A 821 4.330 4.325 -5.916 1.00 0.00 C ATOM 346 C SER A 821 2.996 5.022 -6.161 1.00 0.00 C ATOM 347 O SER A 821 2.622 5.946 -5.437 1.00 0.00 O ATOM 348 CB SER A 821 5.316 4.679 -7.031 1.00 0.00 C ATOM 349 OG SER A 821 6.655 4.513 -6.600 1.00 0.00 O ATOM 0 H SER A 821 4.831 2.341 -6.379 1.00 0.00 H new ATOM 0 HA SER A 821 4.730 4.670 -4.963 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.129 4.047 -7.900 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.158 5.710 -7.347 1.00 0.00 H new ATOM 0 HG SER A 821 7.265 4.744 -7.331 1.00 0.00 H new ATOM 355 N LEU A 822 2.281 4.574 -7.187 1.00 0.00 N ATOM 356 CA LEU A 822 0.987 5.154 -7.529 1.00 0.00 C ATOM 357 C LEU A 822 0.122 5.329 -6.285 1.00 0.00 C ATOM 358 O LEU A 822 -0.588 6.326 -6.144 1.00 0.00 O ATOM 359 CB LEU A 822 0.263 4.270 -8.547 1.00 0.00 C ATOM 360 CG LEU A 822 0.978 4.059 -9.882 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.121 3.225 -10.820 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.322 5.397 -10.519 1.00 0.00 C ATOM 0 H LEU A 822 2.575 3.811 -7.797 1.00 0.00 H new ATOM 0 HA LEU A 822 1.162 6.136 -7.968 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.089 3.295 -8.093 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.715 4.707 -8.747 1.00 0.00 H new ATOM 0 HG LEU A 822 1.906 3.519 -9.694 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.646 3.085 -11.765 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.075 2.253 -10.367 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.824 3.737 -11.002 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.830 5.228 -11.468 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.407 5.963 -10.693 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.976 5.960 -9.853 1.00 0.00 H new ATOM 374 N LEU A 823 0.188 4.355 -5.383 1.00 0.00 N ATOM 375 CA LEU A 823 -0.587 4.402 -4.148 1.00 0.00 C ATOM 376 C LEU A 823 -0.032 5.457 -3.197 1.00 0.00 C ATOM 377 O LEU A 823 -0.775 6.290 -2.676 1.00 0.00 O ATOM 378 CB LEU A 823 -0.582 3.032 -3.467 1.00 0.00 C ATOM 379 CG LEU A 823 -1.013 3.011 -2.001 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.509 3.261 -1.880 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.639 1.685 -1.354 1.00 0.00 C ATOM 0 H LEU A 823 0.770 3.524 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.612 4.671 -4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.239 2.367 -4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.424 2.618 -3.535 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.488 3.810 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.797 3.242 -0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.751 4.235 -2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -3.052 2.485 -2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.953 1.688 -0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -1.136 0.870 -1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.441 1.546 -1.407 1.00 0.00 H new ATOM 393 N ILE A 824 1.278 5.418 -2.977 1.00 0.00 N ATOM 394 CA ILE A 824 1.932 6.372 -2.091 1.00 0.00 C ATOM 395 C ILE A 824 1.501 7.800 -2.407 1.00 0.00 C ATOM 396 O ILE A 824 0.954 8.498 -1.553 1.00 0.00 O ATOM 397 CB ILE A 824 3.466 6.277 -2.195 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.939 4.873 -1.811 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.123 7.324 -1.308 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.401 4.626 -2.109 1.00 0.00 C ATOM 0 H ILE A 824 1.907 4.736 -3.400 1.00 0.00 H new ATOM 0 HA ILE A 824 1.628 6.119 -1.075 1.00 0.00 H new ATOM 0 HB ILE A 824 3.758 6.469 -3.227 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.762 4.717 -0.747 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.338 4.137 -2.345 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.207 7.244 -1.392 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.807 8.318 -1.623 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.827 7.161 -0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.667 3.612 -1.811 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.581 4.750 -3.177 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.011 5.339 -1.554 1.00 0.00 H new ATOM 412 N VAL A 825 1.748 8.229 -3.640 1.00 0.00 N ATOM 413 CA VAL A 825 1.383 9.573 -4.071 1.00 0.00 C ATOM 414 C VAL A 825 -0.115 9.812 -3.913 1.00 0.00 C ATOM 415 O VAL A 825 -0.571 10.955 -3.870 1.00 0.00 O ATOM 416 CB VAL A 825 1.780 9.820 -5.538 1.00 0.00 C ATOM 417 CG1 VAL A 825 1.657 11.296 -5.884 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.192 9.318 -5.800 1.00 0.00 C ATOM 0 H VAL A 825 2.200 7.664 -4.359 1.00 0.00 H new ATOM 0 HA VAL A 825 1.929 10.269 -3.434 1.00 0.00 H new ATOM 0 HB VAL A 825 1.097 9.263 -6.179 1.00 0.00 H new ATOM 0 HG11 VAL A 825 1.942 11.451 -6.925 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.626 11.619 -5.738 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.315 11.877 -5.238 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.456 9.501 -6.842 1.00 0.00 H new ATOM 0 HG22 VAL A 825 3.892 9.844 -5.151 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.242 8.249 -5.595 1.00 0.00 H new ATOM 428 N HIS A 826 -0.876 8.726 -3.828 1.00 0.00 N ATOM 429 CA HIS A 826 -2.324 8.817 -3.674 1.00 0.00 C ATOM 430 C HIS A 826 -2.711 8.863 -2.199 1.00 0.00 C ATOM 431 O HIS A 826 -3.745 9.425 -1.838 1.00 0.00 O ATOM 432 CB HIS A 826 -3.006 7.631 -4.356 1.00 0.00 C ATOM 433 CG HIS A 826 -4.477 7.551 -4.089 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.429 8.007 -4.976 1.00 0.00 N ATOM 435 CD2 HIS A 826 -5.159 7.063 -3.026 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.633 7.805 -4.470 1.00 0.00 C ATOM 437 NE2 HIS A 826 -6.496 7.233 -3.287 1.00 0.00 N ATOM 0 H HIS A 826 -0.515 7.773 -3.863 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.658 9.740 -4.148 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.844 7.699 -5.432 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.533 6.708 -4.020 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -4.731 6.622 -2.138 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.569 8.063 -4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -7.260 6.962 -2.668 1.00 0.00 H new ATOM 445 N GLU A 827 -1.876 8.268 -1.354 1.00 0.00 N ATOM 446 CA GLU A 827 -2.133 8.240 0.081 1.00 0.00 C ATOM 447 C GLU A 827 -1.866 9.606 0.708 1.00 0.00 C ATOM 448 O GLU A 827 -2.500 9.982 1.694 1.00 0.00 O ATOM 449 CB GLU A 827 -1.265 7.178 0.757 1.00 0.00 C ATOM 450 CG GLU A 827 -1.767 5.759 0.550 1.00 0.00 C ATOM 451 CD GLU A 827 -1.112 4.765 1.490 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.089 5.120 2.111 1.00 0.00 O ATOM 453 OE2 GLU A 827 -1.625 3.632 1.606 1.00 0.00 O ATOM 0 H GLU A 827 -1.016 7.799 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.183 7.989 0.231 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.248 7.254 0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.218 7.386 1.826 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -2.847 5.735 0.697 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.578 5.458 -0.480 1.00 0.00 H new ATOM 460 N ARG A 828 -0.924 10.342 0.129 1.00 0.00 N ATOM 461 CA ARG A 828 -0.571 11.665 0.631 1.00 0.00 C ATOM 462 C ARG A 828 -1.717 12.650 0.419 1.00 0.00 C ATOM 463 O ARG A 828 -1.941 13.544 1.236 1.00 0.00 O ATOM 464 CB ARG A 828 0.691 12.178 -0.064 1.00 0.00 C ATOM 465 CG ARG A 828 0.423 12.832 -1.409 1.00 0.00 C ATOM 466 CD ARG A 828 1.695 13.409 -2.012 1.00 0.00 C ATOM 467 NE ARG A 828 1.428 14.165 -3.233 1.00 0.00 N ATOM 468 CZ ARG A 828 2.222 15.126 -3.690 1.00 0.00 C ATOM 469 NH1 ARG A 828 3.327 15.447 -3.031 1.00 0.00 N ATOM 470 NH2 ARG A 828 1.912 15.769 -4.809 1.00 0.00 N ATOM 0 H ARG A 828 -0.391 10.045 -0.688 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.379 11.581 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 828 1.187 12.897 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.381 11.346 -0.205 1.00 0.00 H new ATOM 0 HG2 ARG A 828 -0.005 12.099 -2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.316 13.624 -1.289 1.00 0.00 H new ATOM 0 HD2 ARG A 828 2.180 14.058 -1.283 1.00 0.00 H new ATOM 0 HD3 ARG A 828 2.391 12.600 -2.232 1.00 0.00 H new ATOM 0 HE ARG A 828 0.586 13.943 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 828 3.569 14.955 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 828 3.935 16.186 -3.384 1.00 0.00 H new ATOM 0 HH21 ARG A 828 1.063 15.525 -5.319 1.00 0.00 H new ATOM 0 HH22 ARG A 828 2.523 16.507 -5.159 1.00 0.00 H new