USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 15 CYS SG : rot 110:sc= -1.09! USER MOD Set 1.2: A 18 CYS SG : rot -54:sc= 0.24 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 171:sc= 0.0957 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -4.35! K(o=-8.1!,f=-9.8) USER MOD Set 1.5: A 32 HIS : no HD1:sc= -0.588 X(o=-8.1,f=-8.6) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -2.4! X(o=-8.1!,f=-7.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.479 X(o=0.48,f=-0.016) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc=-0.00319 USER MOD Single : A 27 HIS : no HD1:sc=-0.00291 X(o=-0.0029,f=0) USER MOD Single : A 30 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.19) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.571 -10.719 -3.826 1.00 0.00 N ATOM 125 CA PRO A 12 -9.373 -10.348 -2.656 1.00 0.00 C ATOM 126 C PRO A 12 -9.156 -8.897 -2.241 1.00 0.00 C ATOM 127 O PRO A 12 -10.052 -8.259 -1.687 1.00 0.00 O ATOM 128 CB PRO A 12 -8.870 -11.297 -1.566 1.00 0.00 C ATOM 129 CG PRO A 12 -7.483 -11.649 -1.980 1.00 0.00 C ATOM 130 CD PRO A 12 -7.490 -11.659 -3.484 1.00 0.00 C ATOM 0 HA PRO A 12 -10.442 -10.430 -2.852 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.881 -10.817 -0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.499 -12.185 -1.493 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.765 -10.923 -1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.193 -12.622 -1.585 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.532 -11.336 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.685 -12.656 -3.878 1.00 0.00 H new ATOM 138 N TYR A 13 -7.962 -8.381 -2.513 1.00 0.00 N ATOM 139 CA TYR A 13 -7.628 -7.005 -2.166 1.00 0.00 C ATOM 140 C TYR A 13 -7.585 -6.124 -3.411 1.00 0.00 C ATOM 141 O TYR A 13 -7.146 -6.555 -4.477 1.00 0.00 O ATOM 142 CB TYR A 13 -6.280 -6.953 -1.444 1.00 0.00 C ATOM 143 CG TYR A 13 -6.017 -8.154 -0.565 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.052 -8.783 0.114 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.732 -8.661 -0.415 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.816 -9.881 0.919 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.486 -9.759 0.387 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.532 -10.365 1.052 1.00 0.00 C ATOM 149 OH TYR A 13 -5.292 -11.459 1.852 1.00 0.00 O ATOM 0 H TYR A 13 -7.210 -8.895 -2.972 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.404 -6.626 -1.502 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.484 -6.874 -2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.239 -6.051 -0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.059 -8.407 0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.911 -8.189 -0.934 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.633 -10.357 1.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.481 -10.140 0.493 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.336 -11.672 1.836 1.00 0.00 H new ATOM 159 N LYS A 14 -8.045 -4.886 -3.267 1.00 0.00 N ATOM 160 CA LYS A 14 -8.059 -3.941 -4.377 1.00 0.00 C ATOM 161 C LYS A 14 -8.125 -2.504 -3.868 1.00 0.00 C ATOM 162 O LYS A 14 -8.974 -2.165 -3.044 1.00 0.00 O ATOM 163 CB LYS A 14 -9.249 -4.221 -5.298 1.00 0.00 C ATOM 164 CG LYS A 14 -9.464 -3.154 -6.357 1.00 0.00 C ATOM 165 CD LYS A 14 -10.931 -3.032 -6.735 1.00 0.00 C ATOM 166 CE LYS A 14 -11.098 -2.585 -8.180 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.483 -2.113 -8.458 1.00 0.00 N ATOM 0 H LYS A 14 -8.413 -4.514 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.134 -4.067 -4.940 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.099 -5.183 -5.789 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.152 -4.309 -4.694 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.101 -2.195 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.878 -3.396 -7.243 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.426 -3.992 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.420 -2.318 -6.073 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.391 -1.784 -8.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.856 -3.413 -8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.556 -1.817 -9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.156 -2.885 -8.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.706 -1.307 -7.840 1.00 0.00 H new ATOM 181 N CYS A 15 -7.224 -1.664 -4.365 1.00 0.00 N ATOM 182 CA CYS A 15 -7.179 -0.263 -3.962 1.00 0.00 C ATOM 183 C CYS A 15 -8.528 0.412 -4.191 1.00 0.00 C ATOM 184 O CYS A 15 -9.444 -0.185 -4.757 1.00 0.00 O ATOM 185 CB CYS A 15 -6.087 0.478 -4.736 1.00 0.00 C ATOM 186 SG CYS A 15 -5.314 1.842 -3.809 1.00 0.00 S ATOM 0 H CYS A 15 -6.514 -1.929 -5.048 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.949 -0.224 -2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.314 -0.234 -5.025 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.515 0.875 -5.657 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.093 1.519 -3.499 1.00 0.00 H new ATOM 191 N GLN A 16 -8.642 1.660 -3.748 1.00 0.00 N ATOM 192 CA GLN A 16 -9.879 2.416 -3.904 1.00 0.00 C ATOM 193 C GLN A 16 -9.621 3.743 -4.610 1.00 0.00 C ATOM 194 O GLN A 16 -10.469 4.239 -5.351 1.00 0.00 O ATOM 195 CB GLN A 16 -10.524 2.667 -2.540 1.00 0.00 C ATOM 196 CG GLN A 16 -10.708 1.406 -1.712 1.00 0.00 C ATOM 197 CD GLN A 16 -11.860 0.550 -2.201 1.00 0.00 C ATOM 198 OE1 GLN A 16 -13.019 0.804 -1.873 1.00 0.00 O ATOM 199 NE2 GLN A 16 -11.546 -0.472 -2.989 1.00 0.00 N ATOM 0 H GLN A 16 -7.893 2.169 -3.278 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.561 1.826 -4.517 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.909 3.372 -1.981 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.495 3.139 -2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.789 0.821 -1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.881 1.681 -0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.572 -0.645 -3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -12.279 -1.083 -3.348 1.00 0.00 H new ATOM 208 N VAL A 17 -8.443 4.312 -4.376 1.00 0.00 N ATOM 209 CA VAL A 17 -8.072 5.581 -4.990 1.00 0.00 C ATOM 210 C VAL A 17 -7.782 5.409 -6.477 1.00 0.00 C ATOM 211 O VAL A 17 -8.204 6.220 -7.301 1.00 0.00 O ATOM 212 CB VAL A 17 -6.836 6.196 -4.306 1.00 0.00 C ATOM 213 CG1 VAL A 17 -7.185 6.676 -2.905 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.695 5.192 -4.265 1.00 0.00 C ATOM 0 H VAL A 17 -7.729 3.914 -3.766 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.921 6.253 -4.863 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.511 7.057 -4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.300 7.107 -2.437 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.969 7.431 -2.964 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.537 5.834 -2.309 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.830 5.644 -3.779 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -6.007 4.310 -3.706 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.429 4.902 -5.281 1.00 0.00 H new ATOM 224 N CYS A 18 -7.059 4.346 -6.813 1.00 0.00 N ATOM 225 CA CYS A 18 -6.711 4.065 -8.201 1.00 0.00 C ATOM 226 C CYS A 18 -7.473 2.847 -8.717 1.00 0.00 C ATOM 227 O CYS A 18 -7.835 2.780 -9.890 1.00 0.00 O ATOM 228 CB CYS A 18 -5.205 3.833 -8.335 1.00 0.00 C ATOM 229 SG CYS A 18 -4.595 2.372 -7.434 1.00 0.00 S ATOM 0 H CYS A 18 -6.703 3.665 -6.143 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.993 4.930 -8.802 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.957 3.725 -9.391 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.678 4.716 -7.973 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.965 2.444 -6.190 1.00 0.00 H new ATOM 234 N GLY A 19 -7.712 1.887 -7.829 1.00 0.00 N ATOM 235 CA GLY A 19 -8.429 0.684 -8.213 1.00 0.00 C ATOM 236 C GLY A 19 -7.499 -0.476 -8.505 1.00 0.00 C ATOM 237 O GLY A 19 -7.866 -1.411 -9.219 1.00 0.00 O ATOM 0 H GLY A 19 -7.423 1.920 -6.852 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.115 0.403 -7.414 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.034 0.891 -9.095 1.00 0.00 H new ATOM 241 N LYS A 20 -6.291 -0.418 -7.955 1.00 0.00 N ATOM 242 CA LYS A 20 -5.305 -1.472 -8.161 1.00 0.00 C ATOM 243 C LYS A 20 -5.738 -2.764 -7.476 1.00 0.00 C ATOM 244 O LYS A 20 -6.748 -2.797 -6.774 1.00 0.00 O ATOM 245 CB LYS A 20 -3.940 -1.032 -7.627 1.00 0.00 C ATOM 246 CG LYS A 20 -3.079 -0.329 -8.663 1.00 0.00 C ATOM 247 CD LYS A 20 -2.209 -1.313 -9.426 1.00 0.00 C ATOM 248 CE LYS A 20 -0.904 -0.672 -9.875 1.00 0.00 C ATOM 249 NZ LYS A 20 0.163 -0.806 -8.845 1.00 0.00 N ATOM 0 H LYS A 20 -5.971 0.348 -7.363 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.227 -1.658 -9.232 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.089 -0.365 -6.778 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.406 -1.906 -7.256 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.718 0.211 -9.362 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.448 0.411 -8.171 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.994 -2.175 -8.795 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.752 -1.682 -10.296 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.572 -1.136 -10.804 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.072 0.384 -10.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.072 -0.496 -9.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.073 -0.216 -8.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.237 -1.800 -8.549 1.00 0.00 H new ATOM 263 N ALA A 21 -4.966 -3.826 -7.683 1.00 0.00 N ATOM 264 CA ALA A 21 -5.269 -5.119 -7.082 1.00 0.00 C ATOM 265 C ALA A 21 -3.994 -5.912 -6.815 1.00 0.00 C ATOM 266 O ALA A 21 -3.042 -5.857 -7.594 1.00 0.00 O ATOM 267 CB ALA A 21 -6.206 -5.912 -7.981 1.00 0.00 C ATOM 0 H ALA A 21 -4.126 -3.816 -8.262 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.763 -4.941 -6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.424 -6.875 -7.520 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.134 -5.357 -8.119 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.732 -6.072 -8.949 1.00 0.00 H new ATOM 273 N PHE A 22 -3.981 -6.647 -5.708 1.00 0.00 N ATOM 274 CA PHE A 22 -2.822 -7.450 -5.336 1.00 0.00 C ATOM 275 C PHE A 22 -3.244 -8.673 -4.528 1.00 0.00 C ATOM 276 O PHE A 22 -3.649 -8.556 -3.371 1.00 0.00 O ATOM 277 CB PHE A 22 -1.830 -6.609 -4.530 1.00 0.00 C ATOM 278 CG PHE A 22 -1.699 -5.197 -5.026 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.696 -4.267 -4.782 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.577 -4.800 -5.736 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.578 -2.968 -5.238 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.453 -3.502 -6.195 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.455 -2.585 -5.944 1.00 0.00 C ATOM 0 H PHE A 22 -4.760 -6.703 -5.053 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.339 -7.791 -6.252 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.145 -6.591 -3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.851 -7.088 -4.560 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.576 -4.561 -4.229 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.210 -5.513 -5.933 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.363 -2.253 -5.042 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.426 -3.205 -6.749 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.360 -1.570 -6.300 1.00 0.00 H new ATOM 293 N ARG A 23 -3.147 -9.846 -5.146 1.00 0.00 N ATOM 294 CA ARG A 23 -3.520 -11.091 -4.485 1.00 0.00 C ATOM 295 C ARG A 23 -2.939 -11.154 -3.076 1.00 0.00 C ATOM 296 O ARG A 23 -3.424 -11.900 -2.226 1.00 0.00 O ATOM 297 CB ARG A 23 -3.038 -12.291 -5.302 1.00 0.00 C ATOM 298 CG ARG A 23 -1.583 -12.190 -5.732 1.00 0.00 C ATOM 299 CD ARG A 23 -1.113 -13.467 -6.410 1.00 0.00 C ATOM 300 NE ARG A 23 -1.442 -13.485 -7.833 1.00 0.00 N ATOM 301 CZ ARG A 23 -0.892 -14.323 -8.704 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.009 -15.208 -8.300 1.00 0.00 N ATOM 303 NH2 ARG A 23 -1.243 -14.278 -9.983 1.00 0.00 N ATOM 0 H ARG A 23 -2.813 -9.960 -6.103 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.607 -11.123 -4.412 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.172 -13.198 -4.713 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.664 -12.391 -6.189 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.462 -11.349 -6.414 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.958 -11.988 -4.862 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.035 -13.567 -6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.571 -14.327 -5.921 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.132 -12.817 -8.177 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.281 -15.246 -7.318 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.430 -15.850 -8.971 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.936 -13.599 -10.298 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.820 -14.922 -10.651 1.00 0.00 H new ATOM 317 N VAL A 24 -1.895 -10.366 -2.836 1.00 0.00 N ATOM 318 CA VAL A 24 -1.247 -10.332 -1.531 1.00 0.00 C ATOM 319 C VAL A 24 -1.498 -9.003 -0.827 1.00 0.00 C ATOM 320 O VAL A 24 -1.788 -7.994 -1.470 1.00 0.00 O ATOM 321 CB VAL A 24 0.272 -10.558 -1.652 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.564 -11.769 -2.525 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.952 -9.315 -2.205 1.00 0.00 C ATOM 0 H VAL A 24 -1.480 -9.743 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.681 -11.140 -0.941 1.00 0.00 H new ATOM 0 HB VAL A 24 0.674 -10.752 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.642 -11.913 -2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.109 -12.655 -2.082 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.150 -11.608 -3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.025 -9.492 -2.284 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.548 -9.088 -3.192 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.771 -8.473 -1.536 1.00 0.00 H new ATOM 333 N SER A 25 -1.383 -9.010 0.497 1.00 0.00 N ATOM 334 CA SER A 25 -1.600 -7.805 1.289 1.00 0.00 C ATOM 335 C SER A 25 -0.323 -6.975 1.378 1.00 0.00 C ATOM 336 O SER A 25 -0.370 -5.746 1.433 1.00 0.00 O ATOM 337 CB SER A 25 -2.082 -8.172 2.694 1.00 0.00 C ATOM 338 OG SER A 25 -2.099 -7.036 3.541 1.00 0.00 O ATOM 0 H SER A 25 -1.141 -9.836 1.044 1.00 0.00 H new ATOM 0 HA SER A 25 -2.366 -7.209 0.794 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.082 -8.602 2.638 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.430 -8.936 3.118 1.00 0.00 H new ATOM 0 HG SER A 25 -2.412 -7.297 4.432 1.00 0.00 H new ATOM 344 N SER A 26 0.818 -7.657 1.391 1.00 0.00 N ATOM 345 CA SER A 26 2.109 -6.985 1.477 1.00 0.00 C ATOM 346 C SER A 26 2.288 -6.002 0.323 1.00 0.00 C ATOM 347 O SER A 26 2.440 -4.799 0.535 1.00 0.00 O ATOM 348 CB SER A 26 3.244 -8.011 1.468 1.00 0.00 C ATOM 349 OG SER A 26 3.068 -8.957 0.428 1.00 0.00 O ATOM 0 H SER A 26 0.874 -8.674 1.343 1.00 0.00 H new ATOM 0 HA SER A 26 2.139 -6.429 2.414 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.199 -7.501 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.282 -8.525 2.429 1.00 0.00 H new ATOM 0 HG SER A 26 3.807 -9.600 0.443 1.00 0.00 H new ATOM 355 N HIS A 27 2.269 -6.525 -0.899 1.00 0.00 N ATOM 356 CA HIS A 27 2.428 -5.695 -2.088 1.00 0.00 C ATOM 357 C HIS A 27 1.447 -4.526 -2.071 1.00 0.00 C ATOM 358 O HIS A 27 1.847 -3.365 -2.154 1.00 0.00 O ATOM 359 CB HIS A 27 2.222 -6.531 -3.351 1.00 0.00 C ATOM 360 CG HIS A 27 3.398 -7.389 -3.701 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.641 -7.849 -4.978 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.404 -7.869 -2.932 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.744 -8.576 -4.979 1.00 0.00 C ATOM 364 NE2 HIS A 27 5.226 -8.604 -3.750 1.00 0.00 N ATOM 0 H HIS A 27 2.145 -7.519 -1.092 1.00 0.00 H new ATOM 0 HA HIS A 27 3.442 -5.295 -2.088 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.346 -7.166 -3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.008 -5.865 -4.187 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.535 -7.704 -1.873 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.178 -9.064 -5.839 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.072 -9.092 -3.456 1.00 0.00 H new ATOM 372 N LEU A 28 0.161 -4.842 -1.963 1.00 0.00 N ATOM 373 CA LEU A 28 -0.878 -3.819 -1.935 1.00 0.00 C ATOM 374 C LEU A 28 -0.505 -2.689 -0.980 1.00 0.00 C ATOM 375 O LEU A 28 -0.752 -1.517 -1.262 1.00 0.00 O ATOM 376 CB LEU A 28 -2.215 -4.433 -1.519 1.00 0.00 C ATOM 377 CG LEU A 28 -3.300 -3.448 -1.082 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.532 -2.398 -2.157 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.593 -4.184 -0.764 1.00 0.00 C ATOM 0 H LEU A 28 -0.187 -5.798 -1.893 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.972 -3.405 -2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.599 -5.018 -2.355 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.033 -5.129 -0.700 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.962 -2.943 -0.177 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.307 -1.706 -1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.607 -1.849 -2.335 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.848 -2.885 -3.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.353 -3.467 -0.455 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.936 -4.717 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.417 -4.896 0.042 1.00 0.00 H new ATOM 391 N VAL A 29 0.094 -3.051 0.151 1.00 0.00 N ATOM 392 CA VAL A 29 0.504 -2.068 1.146 1.00 0.00 C ATOM 393 C VAL A 29 1.559 -1.122 0.582 1.00 0.00 C ATOM 394 O VAL A 29 1.351 0.089 0.524 1.00 0.00 O ATOM 395 CB VAL A 29 1.064 -2.749 2.409 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.534 -1.708 3.414 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.019 -3.665 3.028 1.00 0.00 C ATOM 0 H VAL A 29 0.306 -4.017 0.400 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.386 -1.498 1.413 1.00 0.00 H new ATOM 0 HB VAL A 29 1.923 -3.356 2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.926 -2.208 4.299 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.317 -1.097 2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.696 -1.072 3.698 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.432 -4.138 3.919 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.860 -3.082 3.301 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.264 -4.433 2.308 1.00 0.00 H new ATOM 407 N GLN A 30 2.690 -1.684 0.169 1.00 0.00 N ATOM 408 CA GLN A 30 3.777 -0.890 -0.391 1.00 0.00 C ATOM 409 C GLN A 30 3.273 0.005 -1.518 1.00 0.00 C ATOM 410 O GLN A 30 3.889 1.021 -1.840 1.00 0.00 O ATOM 411 CB GLN A 30 4.890 -1.803 -0.907 1.00 0.00 C ATOM 412 CG GLN A 30 5.474 -2.714 0.160 1.00 0.00 C ATOM 413 CD GLN A 30 5.806 -1.975 1.441 1.00 0.00 C ATOM 414 OE1 GLN A 30 6.946 -1.561 1.656 1.00 0.00 O ATOM 415 NE2 GLN A 30 4.809 -1.803 2.301 1.00 0.00 N ATOM 0 H GLN A 30 2.878 -2.686 0.212 1.00 0.00 H new ATOM 0 HA GLN A 30 4.175 -0.256 0.401 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.499 -2.414 -1.720 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.688 -1.189 -1.325 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.764 -3.512 0.379 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.377 -3.187 -0.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.880 -2.162 2.083 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.973 -1.312 3.180 1.00 0.00 H new ATOM 424 N HIS A 31 2.149 -0.380 -2.115 1.00 0.00 N ATOM 425 CA HIS A 31 1.563 0.389 -3.207 1.00 0.00 C ATOM 426 C HIS A 31 0.681 1.511 -2.669 1.00 0.00 C ATOM 427 O HIS A 31 0.445 2.511 -3.350 1.00 0.00 O ATOM 428 CB HIS A 31 0.744 -0.525 -4.120 1.00 0.00 C ATOM 429 CG HIS A 31 -0.397 0.170 -4.797 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.245 0.930 -5.937 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.714 0.215 -4.489 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.419 1.415 -6.300 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.328 0.995 -5.438 1.00 0.00 N ATOM 0 H HIS A 31 1.627 -1.219 -1.861 1.00 0.00 H new ATOM 0 HA HIS A 31 2.375 0.833 -3.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.401 -0.950 -4.879 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.355 -1.357 -3.533 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.193 -0.272 -3.652 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.604 2.047 -7.156 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.324 1.214 -5.472 1.00 0.00 H new ATOM 441 N HIS A 32 0.195 1.340 -1.444 1.00 0.00 N ATOM 442 CA HIS A 32 -0.662 2.339 -0.815 1.00 0.00 C ATOM 443 C HIS A 32 0.119 3.617 -0.522 1.00 0.00 C ATOM 444 O HIS A 32 -0.445 4.608 -0.058 1.00 0.00 O ATOM 445 CB HIS A 32 -1.261 1.786 0.479 1.00 0.00 C ATOM 446 CG HIS A 32 -2.558 1.065 0.278 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.597 1.580 -0.468 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.981 -0.138 0.731 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.604 0.725 -0.465 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.256 -0.327 0.255 1.00 0.00 N ATOM 0 H HIS A 32 0.380 0.519 -0.867 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.469 2.577 -1.507 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.544 1.106 0.940 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.416 2.608 1.178 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.421 -0.822 1.351 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.551 0.862 -0.966 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.839 -1.146 0.429 1.00 0.00 H new ATOM 458 N SER A 33 1.419 3.587 -0.796 1.00 0.00 N ATOM 459 CA SER A 33 2.277 4.741 -0.559 1.00 0.00 C ATOM 460 C SER A 33 2.789 5.318 -1.875 1.00 0.00 C ATOM 461 O SER A 33 3.680 6.168 -1.889 1.00 0.00 O ATOM 462 CB SER A 33 3.458 4.350 0.333 1.00 0.00 C ATOM 463 OG SER A 33 3.014 3.917 1.607 1.00 0.00 O ATOM 0 H SER A 33 1.901 2.775 -1.183 1.00 0.00 H new ATOM 0 HA SER A 33 1.685 5.504 -0.054 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.031 3.556 -0.145 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.128 5.202 0.448 1.00 0.00 H new ATOM 0 HG SER A 33 3.787 3.671 2.157 1.00 0.00 H new ATOM 469 N VAL A 34 2.218 4.850 -2.980 1.00 0.00 N ATOM 470 CA VAL A 34 2.614 5.319 -4.303 1.00 0.00 C ATOM 471 C VAL A 34 1.802 6.541 -4.718 1.00 0.00 C ATOM 472 O VAL A 34 2.139 7.224 -5.686 1.00 0.00 O ATOM 473 CB VAL A 34 2.442 4.217 -5.365 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.978 2.890 -4.849 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.980 4.090 -5.767 1.00 0.00 C ATOM 0 H VAL A 34 1.480 4.146 -2.986 1.00 0.00 H new ATOM 0 HA VAL A 34 3.668 5.590 -4.240 1.00 0.00 H new ATOM 0 HB VAL A 34 3.016 4.495 -6.249 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.848 2.123 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.037 2.992 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.433 2.602 -3.950 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.876 3.307 -6.518 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.383 3.835 -4.892 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.633 5.037 -6.180 1.00 0.00 H new ATOM 485 N HIS A 35 0.731 6.812 -3.979 1.00 0.00 N ATOM 486 CA HIS A 35 -0.129 7.954 -4.270 1.00 0.00 C ATOM 487 C HIS A 35 0.271 9.164 -3.431 1.00 0.00 C ATOM 488 O HIS A 35 0.433 10.267 -3.953 1.00 0.00 O ATOM 489 CB HIS A 35 -1.592 7.597 -4.006 1.00 0.00 C ATOM 490 CG HIS A 35 -1.998 6.272 -4.574 1.00 0.00 C ATOM 491 ND1 HIS A 35 -1.878 5.958 -5.912 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.522 5.176 -3.978 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.313 4.727 -6.113 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.709 4.230 -4.955 1.00 0.00 N ATOM 0 H HIS A 35 0.438 6.257 -3.175 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.009 8.209 -5.323 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.767 7.591 -2.930 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.229 8.374 -4.428 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.751 5.066 -2.928 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.340 4.214 -7.063 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.091 3.296 -4.810 1.00 0.00 H new