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 126:sc= 0.142 USER MOD Set 1.2: A 813 CYS SG : rot -38:sc= 0.405 USER MOD Set 1.3: A 826 HIS : no HD1:sc= -1.67! K(o=-1.1!,f=-5) USER MOD Single : A 808 TYR OH : rot 180:sc= 0 USER MOD Single : A 811 ASN : amide:sc= 0 X(o=0,f=-0.012) 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 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 808 -2.065 -3.583 -4.478 1.00 0.00 N ATOM 136 CA TYR A 808 -2.139 -2.455 -3.558 1.00 0.00 C ATOM 137 C TYR A 808 -3.547 -1.867 -3.529 1.00 0.00 C ATOM 138 O TYR A 808 -4.205 -1.755 -4.562 1.00 0.00 O ATOM 139 CB TYR A 808 -1.132 -1.376 -3.959 1.00 0.00 C ATOM 140 CG TYR A 808 0.254 -1.914 -4.235 1.00 0.00 C ATOM 141 CD1 TYR A 808 1.126 -2.208 -3.194 1.00 0.00 C ATOM 142 CD2 TYR A 808 0.691 -2.127 -5.536 1.00 0.00 C ATOM 143 CE1 TYR A 808 2.394 -2.699 -3.442 1.00 0.00 C ATOM 144 CE2 TYR A 808 1.956 -2.620 -5.793 1.00 0.00 C ATOM 145 CZ TYR A 808 2.804 -2.904 -4.743 1.00 0.00 C ATOM 146 OH TYR A 808 4.065 -3.393 -4.995 1.00 0.00 O ATOM 0 HA TYR A 808 -1.895 -2.817 -2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 808 -1.497 -0.863 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 808 -1.073 -0.633 -3.164 1.00 0.00 H new ATOM 0 HD1 TYR A 808 0.808 -2.050 -2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 808 0.031 -1.903 -6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 808 3.060 -2.921 -2.621 1.00 0.00 H new ATOM 0 HE2 TYR A 808 2.279 -2.782 -6.811 1.00 0.00 H new ATOM 0 HH TYR A 808 4.195 -3.480 -5.962 1.00 0.00 H new ATOM 156 N GLU A 809 -4.000 -1.492 -2.337 1.00 0.00 N ATOM 157 CA GLU A 809 -5.329 -0.915 -2.172 1.00 0.00 C ATOM 158 C GLU A 809 -5.362 0.049 -0.990 1.00 0.00 C ATOM 159 O GLU A 809 -5.252 -0.363 0.165 1.00 0.00 O ATOM 160 CB GLU A 809 -6.368 -2.020 -1.972 1.00 0.00 C ATOM 161 CG GLU A 809 -7.748 -1.661 -2.496 1.00 0.00 C ATOM 162 CD GLU A 809 -8.775 -2.744 -2.225 1.00 0.00 C ATOM 163 OE1 GLU A 809 -8.376 -3.918 -2.079 1.00 0.00 O ATOM 164 OE2 GLU A 809 -9.978 -2.416 -2.158 1.00 0.00 O ATOM 0 H GLU A 809 -3.467 -1.577 -1.472 1.00 0.00 H new ATOM 0 HA GLU A 809 -5.570 -0.359 -3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 809 -6.023 -2.926 -2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 809 -6.441 -2.250 -0.909 1.00 0.00 H new ATOM 0 HG2 GLU A 809 -8.077 -0.730 -2.034 1.00 0.00 H new ATOM 0 HG3 GLU A 809 -7.690 -1.481 -3.570 1.00 0.00 H new ATOM 171 N CYS A 810 -5.511 1.336 -1.287 1.00 0.00 N ATOM 172 CA CYS A 810 -5.557 2.360 -0.251 1.00 0.00 C ATOM 173 C CYS A 810 -6.393 1.894 0.938 1.00 0.00 C ATOM 174 O CYS A 810 -7.257 1.029 0.801 1.00 0.00 O ATOM 175 CB CYS A 810 -6.133 3.660 -0.815 1.00 0.00 C ATOM 176 SG CYS A 810 -5.984 5.088 0.307 1.00 0.00 S ATOM 0 H CYS A 810 -5.602 1.694 -2.238 1.00 0.00 H new ATOM 0 HA CYS A 810 -4.538 2.540 0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 810 -5.626 3.893 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 810 -7.186 3.506 -1.052 1.00 0.00 H new ATOM 0 HG CYS A 810 -5.395 6.067 -0.313 1.00 0.00 H new ATOM 181 N ASN A 811 -6.128 2.474 2.104 1.00 0.00 N ATOM 182 CA ASN A 811 -6.855 2.119 3.317 1.00 0.00 C ATOM 183 C ASN A 811 -7.879 3.192 3.672 1.00 0.00 C ATOM 184 O ASN A 811 -8.931 2.897 4.238 1.00 0.00 O ATOM 185 CB ASN A 811 -5.881 1.923 4.481 1.00 0.00 C ATOM 186 CG ASN A 811 -6.479 1.094 5.602 1.00 0.00 C ATOM 187 OD1 ASN A 811 -6.792 -0.082 5.419 1.00 0.00 O ATOM 188 ND2 ASN A 811 -6.640 1.706 6.769 1.00 0.00 N ATOM 0 H ASN A 811 -5.415 3.192 2.234 1.00 0.00 H new ATOM 0 HA ASN A 811 -7.384 1.184 3.133 1.00 0.00 H new ATOM 0 HB2 ASN A 811 -4.976 1.437 4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 811 -5.585 2.897 4.871 1.00 0.00 H new ATOM 0 HD21 ASN A 811 -7.038 1.199 7.560 1.00 0.00 H new ATOM 0 HD22 ASN A 811 -6.366 2.683 6.875 1.00 0.00 H new ATOM 195 N GLU A 812 -7.563 4.439 3.335 1.00 0.00 N ATOM 196 CA GLU A 812 -8.456 5.556 3.618 1.00 0.00 C ATOM 197 C GLU A 812 -9.729 5.461 2.781 1.00 0.00 C ATOM 198 O GLU A 812 -10.837 5.434 3.316 1.00 0.00 O ATOM 199 CB GLU A 812 -7.750 6.885 3.344 1.00 0.00 C ATOM 200 CG GLU A 812 -8.539 8.100 3.801 1.00 0.00 C ATOM 201 CD GLU A 812 -8.490 8.296 5.304 1.00 0.00 C ATOM 202 OE1 GLU A 812 -9.337 7.707 6.007 1.00 0.00 O ATOM 203 OE2 GLU A 812 -7.604 9.039 5.777 1.00 0.00 O ATOM 0 H GLU A 812 -6.696 4.700 2.866 1.00 0.00 H new ATOM 0 HA GLU A 812 -8.731 5.510 4.672 1.00 0.00 H new ATOM 0 HB2 GLU A 812 -6.782 6.882 3.845 1.00 0.00 H new ATOM 0 HB3 GLU A 812 -7.556 6.970 2.275 1.00 0.00 H new ATOM 0 HG2 GLU A 812 -8.146 8.990 3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 812 -9.577 7.994 3.486 1.00 0.00 H new ATOM 210 N CYS A 813 -9.560 5.412 1.464 1.00 0.00 N ATOM 211 CA CYS A 813 -10.693 5.321 0.550 1.00 0.00 C ATOM 212 C CYS A 813 -10.893 3.886 0.072 1.00 0.00 C ATOM 213 O CYS A 813 -12.010 3.369 0.076 1.00 0.00 O ATOM 214 CB CYS A 813 -10.482 6.246 -0.650 1.00 0.00 C ATOM 215 SG CYS A 813 -8.934 5.941 -1.561 1.00 0.00 S ATOM 0 H CYS A 813 -8.649 5.434 1.005 1.00 0.00 H new ATOM 0 HA CYS A 813 -11.588 5.633 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 813 -11.322 6.133 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 813 -10.490 7.280 -0.304 1.00 0.00 H new ATOM 0 HG CYS A 813 -7.986 5.650 -0.720 1.00 0.00 H new ATOM 220 N GLY A 814 -9.802 3.247 -0.339 1.00 0.00 N ATOM 221 CA GLY A 814 -9.878 1.878 -0.814 1.00 0.00 C ATOM 222 C GLY A 814 -9.538 1.756 -2.286 1.00 0.00 C ATOM 223 O GLY A 814 -9.852 0.749 -2.922 1.00 0.00 O ATOM 0 H GLY A 814 -8.866 3.653 -0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 814 -9.196 1.257 -0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 814 -10.883 1.493 -0.643 1.00 0.00 H new ATOM 227 N LYS A 815 -8.896 2.783 -2.831 1.00 0.00 N ATOM 228 CA LYS A 815 -8.512 2.788 -4.237 1.00 0.00 C ATOM 229 C LYS A 815 -7.676 1.558 -4.578 1.00 0.00 C ATOM 230 O LYS A 815 -7.356 0.753 -3.704 1.00 0.00 O ATOM 231 CB LYS A 815 -7.728 4.059 -4.570 1.00 0.00 C ATOM 232 CG LYS A 815 -8.609 5.271 -4.817 1.00 0.00 C ATOM 233 CD LYS A 815 -9.043 5.357 -6.271 1.00 0.00 C ATOM 234 CE LYS A 815 -10.294 4.533 -6.530 1.00 0.00 C ATOM 235 NZ LYS A 815 -10.974 4.937 -7.792 1.00 0.00 N ATOM 0 H LYS A 815 -8.630 3.624 -2.319 1.00 0.00 H new ATOM 0 HA LYS A 815 -9.423 2.764 -4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 815 -7.044 4.279 -3.750 1.00 0.00 H new ATOM 0 HB3 LYS A 815 -7.118 3.878 -5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 815 -9.489 5.219 -4.176 1.00 0.00 H new ATOM 0 HG3 LYS A 815 -8.068 6.177 -4.543 1.00 0.00 H new ATOM 0 HD2 LYS A 815 -9.231 6.398 -6.534 1.00 0.00 H new ATOM 0 HD3 LYS A 815 -8.236 5.006 -6.914 1.00 0.00 H new ATOM 0 HE2 LYS A 815 -10.029 3.477 -6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 815 -10.983 4.647 -5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 815 -11.822 4.352 -7.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 815 -11.250 5.938 -7.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 815 -10.325 4.804 -8.594 1.00 0.00 H new ATOM 249 N ALA A 816 -7.325 1.421 -5.852 1.00 0.00 N ATOM 250 CA ALA A 816 -6.523 0.292 -6.306 1.00 0.00 C ATOM 251 C ALA A 816 -5.513 0.725 -7.363 1.00 0.00 C ATOM 252 O ALA A 816 -5.848 1.462 -8.291 1.00 0.00 O ATOM 253 CB ALA A 816 -7.421 -0.808 -6.851 1.00 0.00 C ATOM 0 H ALA A 816 -7.583 2.078 -6.588 1.00 0.00 H new ATOM 0 HA ALA A 816 -5.970 -0.096 -5.450 1.00 0.00 H new ATOM 0 HB1 ALA A 816 -6.809 -1.645 -7.186 1.00 0.00 H new ATOM 0 HB2 ALA A 816 -8.099 -1.146 -6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 816 -8.000 -0.423 -7.690 1.00 0.00 H new ATOM 259 N PHE A 817 -4.276 0.264 -7.218 1.00 0.00 N ATOM 260 CA PHE A 817 -3.216 0.606 -8.160 1.00 0.00 C ATOM 261 C PHE A 817 -2.334 -0.605 -8.449 1.00 0.00 C ATOM 262 O PHE A 817 -2.090 -1.433 -7.571 1.00 0.00 O ATOM 263 CB PHE A 817 -2.365 1.751 -7.609 1.00 0.00 C ATOM 264 CG PHE A 817 -3.175 2.892 -7.063 1.00 0.00 C ATOM 265 CD1 PHE A 817 -3.617 2.880 -5.750 1.00 0.00 C ATOM 266 CD2 PHE A 817 -3.495 3.977 -7.864 1.00 0.00 C ATOM 267 CE1 PHE A 817 -4.363 3.928 -5.245 1.00 0.00 C ATOM 268 CE2 PHE A 817 -4.240 5.028 -7.364 1.00 0.00 C ATOM 269 CZ PHE A 817 -4.675 5.003 -6.053 1.00 0.00 C ATOM 0 H PHE A 817 -3.982 -0.348 -6.457 1.00 0.00 H new ATOM 0 HA PHE A 817 -3.682 0.925 -9.092 1.00 0.00 H new ATOM 0 HB2 PHE A 817 -1.718 1.365 -6.821 1.00 0.00 H new ATOM 0 HB3 PHE A 817 -1.715 2.124 -8.401 1.00 0.00 H new ATOM 0 HD1 PHE A 817 -3.376 2.042 -5.113 1.00 0.00 H new ATOM 0 HD2 PHE A 817 -3.158 4.001 -8.890 1.00 0.00 H new ATOM 0 HE1 PHE A 817 -4.701 3.906 -4.220 1.00 0.00 H new ATOM 0 HE2 PHE A 817 -4.482 5.868 -7.998 1.00 0.00 H new ATOM 0 HZ PHE A 817 -5.258 5.823 -5.661 1.00 0.00 H new ATOM 279 N ILE A 818 -1.860 -0.702 -9.687 1.00 0.00 N ATOM 280 CA ILE A 818 -1.005 -1.811 -10.092 1.00 0.00 C ATOM 281 C ILE A 818 0.400 -1.660 -9.518 1.00 0.00 C ATOM 282 O ILE A 818 1.110 -2.647 -9.324 1.00 0.00 O ATOM 283 CB ILE A 818 -0.912 -1.918 -11.626 1.00 0.00 C ATOM 284 CG1 ILE A 818 -0.431 -0.594 -12.223 1.00 0.00 C ATOM 285 CG2 ILE A 818 -2.259 -2.312 -12.212 1.00 0.00 C ATOM 286 CD1 ILE A 818 0.030 -0.711 -13.659 1.00 0.00 C ATOM 0 H ILE A 818 -2.054 -0.026 -10.426 1.00 0.00 H new ATOM 0 HA ILE A 818 -1.460 -2.720 -9.699 1.00 0.00 H new ATOM 0 HB ILE A 818 -0.188 -2.693 -11.878 1.00 0.00 H new ATOM 0 HG12 ILE A 818 -1.239 0.135 -12.168 1.00 0.00 H new ATOM 0 HG13 ILE A 818 0.389 -0.208 -11.617 1.00 0.00 H new ATOM 0 HG21 ILE A 818 -2.177 -2.383 -13.297 1.00 0.00 H new ATOM 0 HG22 ILE A 818 -2.564 -3.277 -11.807 1.00 0.00 H new ATOM 0 HG23 ILE A 818 -3.003 -1.558 -11.953 1.00 0.00 H new ATOM 0 HD11 ILE A 818 0.357 0.265 -14.017 1.00 0.00 H new ATOM 0 HD12 ILE A 818 0.859 -1.416 -13.719 1.00 0.00 H new ATOM 0 HD13 ILE A 818 -0.794 -1.067 -14.278 1.00 0.00 H new ATOM 298 N TRP A 819 0.792 -0.421 -9.246 1.00 0.00 N ATOM 299 CA TRP A 819 2.112 -0.142 -8.691 1.00 0.00 C ATOM 300 C TRP A 819 1.999 0.461 -7.296 1.00 0.00 C ATOM 301 O TRP A 819 1.005 1.109 -6.966 1.00 0.00 O ATOM 302 CB TRP A 819 2.883 0.807 -9.610 1.00 0.00 C ATOM 303 CG TRP A 819 3.475 0.126 -10.806 1.00 0.00 C ATOM 304 CD1 TRP A 819 3.017 -1.009 -11.413 1.00 0.00 C ATOM 305 CD2 TRP A 819 4.634 0.535 -11.539 1.00 0.00 C ATOM 306 NE1 TRP A 819 3.822 -1.329 -12.479 1.00 0.00 N ATOM 307 CE2 TRP A 819 4.821 -0.397 -12.578 1.00 0.00 C ATOM 308 CE3 TRP A 819 5.532 1.600 -11.421 1.00 0.00 C ATOM 309 CZ2 TRP A 819 5.869 -0.296 -13.490 1.00 0.00 C ATOM 310 CZ3 TRP A 819 6.572 1.699 -12.326 1.00 0.00 C ATOM 311 CH2 TRP A 819 6.733 0.756 -13.350 1.00 0.00 C ATOM 0 H TRP A 819 0.216 0.406 -9.400 1.00 0.00 H new ATOM 0 HA TRP A 819 2.655 -1.084 -8.616 1.00 0.00 H new ATOM 0 HB2 TRP A 819 2.214 1.599 -9.946 1.00 0.00 H new ATOM 0 HB3 TRP A 819 3.681 1.284 -9.041 1.00 0.00 H new ATOM 0 HD1 TRP A 819 2.150 -1.572 -11.101 1.00 0.00 H new ATOM 0 HE1 TRP A 819 3.696 -2.131 -13.097 1.00 0.00 H new ATOM 0 HE3 TRP A 819 5.415 2.333 -10.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 819 5.995 -1.022 -14.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 819 7.272 2.517 -12.243 1.00 0.00 H new ATOM 0 HH2 TRP A 819 7.555 0.862 -14.042 1.00 0.00 H new ATOM 322 N LYS A 820 3.024 0.245 -6.478 1.00 0.00 N ATOM 323 CA LYS A 820 3.041 0.768 -5.117 1.00 0.00 C ATOM 324 C LYS A 820 3.133 2.291 -5.121 1.00 0.00 C ATOM 325 O LYS A 820 2.264 2.976 -4.581 1.00 0.00 O ATOM 326 CB LYS A 820 4.217 0.178 -4.336 1.00 0.00 C ATOM 327 CG LYS A 820 4.412 0.802 -2.966 1.00 0.00 C ATOM 328 CD LYS A 820 3.256 0.478 -2.035 1.00 0.00 C ATOM 329 CE LYS A 820 3.620 0.741 -0.582 1.00 0.00 C ATOM 330 NZ LYS A 820 2.797 -0.076 0.353 1.00 0.00 N ATOM 0 H LYS A 820 3.854 -0.289 -6.734 1.00 0.00 H new ATOM 0 HA LYS A 820 2.109 0.478 -4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 820 4.063 -0.895 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 820 5.130 0.307 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 820 5.343 0.441 -2.530 1.00 0.00 H new ATOM 0 HG3 LYS A 820 4.506 1.883 -3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 820 2.388 1.078 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 820 2.972 -0.567 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 820 4.676 0.518 -0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 820 3.481 1.799 -0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 3.076 0.132 1.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 1.791 0.155 0.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 2.949 -1.086 0.157 1.00 0.00 H new ATOM 344 N SER A 821 4.190 2.814 -5.734 1.00 0.00 N ATOM 345 CA SER A 821 4.396 4.256 -5.806 1.00 0.00 C ATOM 346 C SER A 821 3.070 4.985 -6.002 1.00 0.00 C ATOM 347 O SER A 821 2.758 5.933 -5.280 1.00 0.00 O ATOM 348 CB SER A 821 5.353 4.599 -6.950 1.00 0.00 C ATOM 349 OG SER A 821 6.688 4.262 -6.615 1.00 0.00 O ATOM 0 H SER A 821 4.917 2.261 -6.188 1.00 0.00 H new ATOM 0 HA SER A 821 4.835 4.583 -4.863 1.00 0.00 H new ATOM 0 HB2 SER A 821 5.054 4.064 -7.851 1.00 0.00 H new ATOM 0 HB3 SER A 821 5.289 5.663 -7.176 1.00 0.00 H new ATOM 0 HG SER A 821 7.280 4.489 -7.362 1.00 0.00 H new ATOM 355 N LEU A 822 2.294 4.536 -6.982 1.00 0.00 N ATOM 356 CA LEU A 822 1.001 5.145 -7.274 1.00 0.00 C ATOM 357 C LEU A 822 0.170 5.292 -6.003 1.00 0.00 C ATOM 358 O LEU A 822 -0.477 6.318 -5.787 1.00 0.00 O ATOM 359 CB LEU A 822 0.240 4.305 -8.301 1.00 0.00 C ATOM 360 CG LEU A 822 0.945 4.078 -9.638 1.00 0.00 C ATOM 361 CD1 LEU A 822 0.064 3.268 -10.576 1.00 0.00 C ATOM 362 CD2 LEU A 822 1.324 5.408 -10.274 1.00 0.00 C ATOM 0 H LEU A 822 2.537 3.752 -7.588 1.00 0.00 H new ATOM 0 HA LEU A 822 1.179 6.138 -7.687 1.00 0.00 H new ATOM 0 HB2 LEU A 822 0.024 3.333 -7.857 1.00 0.00 H new ATOM 0 HB3 LEU A 822 -0.718 4.786 -8.496 1.00 0.00 H new ATOM 0 HG LEU A 822 1.859 3.513 -9.453 1.00 0.00 H new ATOM 0 HD11 LEU A 822 0.583 3.117 -11.523 1.00 0.00 H new ATOM 0 HD12 LEU A 822 -0.156 2.301 -10.124 1.00 0.00 H new ATOM 0 HD13 LEU A 822 -0.867 3.805 -10.755 1.00 0.00 H new ATOM 0 HD21 LEU A 822 1.825 5.227 -11.225 1.00 0.00 H new ATOM 0 HD22 LEU A 822 0.424 5.999 -10.445 1.00 0.00 H new ATOM 0 HD23 LEU A 822 1.995 5.952 -9.608 1.00 0.00 H new ATOM 374 N LEU A 823 0.192 4.262 -5.165 1.00 0.00 N ATOM 375 CA LEU A 823 -0.558 4.277 -3.914 1.00 0.00 C ATOM 376 C LEU A 823 0.011 5.314 -2.951 1.00 0.00 C ATOM 377 O LEU A 823 -0.733 5.982 -2.232 1.00 0.00 O ATOM 378 CB LEU A 823 -0.533 2.893 -3.264 1.00 0.00 C ATOM 379 CG LEU A 823 -0.911 2.839 -1.784 1.00 0.00 C ATOM 380 CD1 LEU A 823 -2.414 2.986 -1.611 1.00 0.00 C ATOM 381 CD2 LEU A 823 -0.424 1.540 -1.156 1.00 0.00 C ATOM 0 H LEU A 823 0.721 3.406 -5.329 1.00 0.00 H new ATOM 0 HA LEU A 823 -1.590 4.546 -4.141 1.00 0.00 H new ATOM 0 HB2 LEU A 823 -1.212 2.242 -3.816 1.00 0.00 H new ATOM 0 HB3 LEU A 823 0.469 2.478 -3.378 1.00 0.00 H new ATOM 0 HG LEU A 823 -0.425 3.671 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 823 -2.664 2.945 -0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 823 -2.736 3.942 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 823 -2.921 2.176 -2.135 1.00 0.00 H new ATOM 0 HD21 LEU A 823 -0.702 1.519 -0.102 1.00 0.00 H new ATOM 0 HD22 LEU A 823 -0.881 0.694 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 823 0.660 1.476 -1.247 1.00 0.00 H new ATOM 393 N ILE A 824 1.333 5.444 -2.942 1.00 0.00 N ATOM 394 CA ILE A 824 2.001 6.401 -2.070 1.00 0.00 C ATOM 395 C ILE A 824 1.619 7.833 -2.431 1.00 0.00 C ATOM 396 O ILE A 824 1.053 8.560 -1.615 1.00 0.00 O ATOM 397 CB ILE A 824 3.532 6.256 -2.143 1.00 0.00 C ATOM 398 CG1 ILE A 824 3.952 4.840 -1.745 1.00 0.00 C ATOM 399 CG2 ILE A 824 4.205 7.286 -1.246 1.00 0.00 C ATOM 400 CD1 ILE A 824 5.410 4.542 -2.019 1.00 0.00 C ATOM 0 H ILE A 824 1.963 4.898 -3.530 1.00 0.00 H new ATOM 0 HA ILE A 824 1.672 6.185 -1.053 1.00 0.00 H new ATOM 0 HB ILE A 824 3.850 6.434 -3.170 1.00 0.00 H new ATOM 0 HG12 ILE A 824 3.754 4.696 -0.683 1.00 0.00 H new ATOM 0 HG13 ILE A 824 3.335 4.122 -2.285 1.00 0.00 H new ATOM 0 HG21 ILE A 824 5.287 7.171 -1.308 1.00 0.00 H new ATOM 0 HG22 ILE A 824 3.927 8.289 -1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 824 3.883 7.137 -0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 824 5.637 3.521 -1.712 1.00 0.00 H new ATOM 0 HD12 ILE A 824 5.610 4.653 -3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 824 6.035 5.237 -1.458 1.00 0.00 H new ATOM 412 N VAL A 825 1.931 8.231 -3.660 1.00 0.00 N ATOM 413 CA VAL A 825 1.618 9.575 -4.131 1.00 0.00 C ATOM 414 C VAL A 825 0.117 9.835 -4.092 1.00 0.00 C ATOM 415 O VAL A 825 -0.333 10.965 -4.282 1.00 0.00 O ATOM 416 CB VAL A 825 2.130 9.799 -5.566 1.00 0.00 C ATOM 417 CG1 VAL A 825 2.037 11.270 -5.942 1.00 0.00 C ATOM 418 CG2 VAL A 825 3.557 9.293 -5.708 1.00 0.00 C ATOM 0 H VAL A 825 2.400 7.642 -4.348 1.00 0.00 H new ATOM 0 HA VAL A 825 2.121 10.271 -3.460 1.00 0.00 H new ATOM 0 HB VAL A 825 1.499 9.233 -6.251 1.00 0.00 H new ATOM 0 HG11 VAL A 825 2.403 11.409 -6.959 1.00 0.00 H new ATOM 0 HG12 VAL A 825 0.999 11.596 -5.882 1.00 0.00 H new ATOM 0 HG13 VAL A 825 2.643 11.860 -5.254 1.00 0.00 H new ATOM 0 HG21 VAL A 825 3.902 9.459 -6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 825 4.204 9.829 -5.014 1.00 0.00 H new ATOM 0 HG23 VAL A 825 3.589 8.227 -5.484 1.00 0.00 H new ATOM 428 N HIS A 826 -0.655 8.782 -3.842 1.00 0.00 N ATOM 429 CA HIS A 826 -2.107 8.897 -3.776 1.00 0.00 C ATOM 430 C HIS A 826 -2.569 9.131 -2.341 1.00 0.00 C ATOM 431 O HIS A 826 -3.207 10.140 -2.042 1.00 0.00 O ATOM 432 CB HIS A 826 -2.766 7.635 -4.336 1.00 0.00 C ATOM 433 CG HIS A 826 -4.121 7.362 -3.762 1.00 0.00 C ATOM 434 ND1 HIS A 826 -5.273 7.955 -4.234 1.00 0.00 N ATOM 435 CD2 HIS A 826 -4.507 6.551 -2.749 1.00 0.00 C ATOM 436 CE1 HIS A 826 -6.307 7.523 -3.536 1.00 0.00 C ATOM 437 NE2 HIS A 826 -5.869 6.669 -2.628 1.00 0.00 N ATOM 0 H HIS A 826 -0.299 7.840 -3.682 1.00 0.00 H new ATOM 0 HA HIS A 826 -2.406 9.753 -4.380 1.00 0.00 H new ATOM 0 HB2 HIS A 826 -2.851 7.730 -5.419 1.00 0.00 H new ATOM 0 HB3 HIS A 826 -2.119 6.780 -4.141 1.00 0.00 H new ATOM 0 HD2 HIS A 826 -3.863 5.927 -2.148 1.00 0.00 H new ATOM 0 HE1 HIS A 826 -7.336 7.818 -3.682 1.00 0.00 H new ATOM 0 HE2 HIS A 826 -6.449 6.177 -1.948 1.00 0.00 H new ATOM 445 N GLU A 827 -2.243 8.192 -1.458 1.00 0.00 N ATOM 446 CA GLU A 827 -2.627 8.298 -0.056 1.00 0.00 C ATOM 447 C GLU A 827 -2.382 9.709 0.471 1.00 0.00 C ATOM 448 O GLU A 827 -3.183 10.244 1.237 1.00 0.00 O ATOM 449 CB GLU A 827 -1.848 7.285 0.786 1.00 0.00 C ATOM 450 CG GLU A 827 -2.271 5.845 0.552 1.00 0.00 C ATOM 451 CD GLU A 827 -1.737 4.900 1.611 1.00 0.00 C ATOM 452 OE1 GLU A 827 -0.606 5.124 2.091 1.00 0.00 O ATOM 453 OE2 GLU A 827 -2.451 3.936 1.960 1.00 0.00 O ATOM 0 H GLU A 827 -1.715 7.351 -1.689 1.00 0.00 H new ATOM 0 HA GLU A 827 -3.693 8.081 0.020 1.00 0.00 H new ATOM 0 HB2 GLU A 827 -0.785 7.383 0.565 1.00 0.00 H new ATOM 0 HB3 GLU A 827 -1.978 7.526 1.841 1.00 0.00 H new ATOM 0 HG2 GLU A 827 -3.359 5.788 0.535 1.00 0.00 H new ATOM 0 HG3 GLU A 827 -1.920 5.522 -0.428 1.00 0.00 H new ATOM 460 N ARG A 828 -1.269 10.305 0.055 1.00 0.00 N ATOM 461 CA ARG A 828 -0.917 11.652 0.485 1.00 0.00 C ATOM 462 C ARG A 828 -2.061 12.625 0.215 1.00 0.00 C ATOM 463 O ARG A 828 -2.323 13.529 1.009 1.00 0.00 O ATOM 464 CB ARG A 828 0.349 12.125 -0.231 1.00 0.00 C ATOM 465 CG ARG A 828 0.189 12.239 -1.739 1.00 0.00 C ATOM 466 CD ARG A 828 1.294 13.084 -2.353 1.00 0.00 C ATOM 467 NE ARG A 828 0.982 13.481 -3.724 1.00 0.00 N ATOM 468 CZ ARG A 828 1.502 14.550 -4.316 1.00 0.00 C ATOM 469 NH1 ARG A 828 2.356 15.325 -3.662 1.00 0.00 N ATOM 470 NH2 ARG A 828 1.168 14.846 -5.566 1.00 0.00 N ATOM 0 H ARG A 828 -0.596 9.876 -0.580 1.00 0.00 H new ATOM 0 HA ARG A 828 -0.730 11.626 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 828 0.642 13.096 0.169 1.00 0.00 H new ATOM 0 HB3 ARG A 828 1.161 11.432 -0.012 1.00 0.00 H new ATOM 0 HG2 ARG A 828 0.200 11.244 -2.184 1.00 0.00 H new ATOM 0 HG3 ARG A 828 -0.780 12.681 -1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 828 1.450 13.975 -1.744 1.00 0.00 H new ATOM 0 HD3 ARG A 828 2.228 12.523 -2.342 1.00 0.00 H new ATOM 0 HE ARG A 828 0.329 12.905 -4.256 1.00 0.00 H new ATOM 0 HH11 ARG A 828 2.615 15.101 -2.701 1.00 0.00 H new ATOM 0 HH12 ARG A 828 2.754 16.145 -4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 828 0.511 14.252 -6.073 1.00 0.00 H new ATOM 0 HH22 ARG A 828 1.568 15.667 -6.020 1.00 0.00 H new