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 141:sc= -1.15! USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -1.64 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -5.76! K(o=-17!,f=-20) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -0.693 K(o=-17,f=-18) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -7.91! C(o=-17!,f=-19!) 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= -1.36 X(o=-1.4,f=-0.89) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -3.49! C(o=-3.5!,f=-3.6!) USER MOD Single : A 30 GLN : amide:sc= -1.23 K(o=-1.2,f=-0.17) USER MOD Single : A 33 SER OG : rot -66:sc= 0.418 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -8.707 -10.640 -4.058 1.00 0.00 N ATOM 125 CA PRO A 12 -9.517 -10.247 -2.902 1.00 0.00 C ATOM 126 C PRO A 12 -9.267 -8.802 -2.484 1.00 0.00 C ATOM 127 O PRO A 12 -10.196 -8.084 -2.110 1.00 0.00 O ATOM 128 CB PRO A 12 -9.057 -11.208 -1.803 1.00 0.00 C ATOM 129 CG PRO A 12 -7.674 -11.598 -2.195 1.00 0.00 C ATOM 130 CD PRO A 12 -7.657 -11.608 -3.699 1.00 0.00 C ATOM 0 HA PRO A 12 -10.585 -10.301 -3.115 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.070 -10.727 -0.825 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.710 -12.078 -1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.943 -10.892 -1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.417 -12.579 -1.795 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.685 -11.311 -4.092 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.872 -12.600 -4.097 1.00 0.00 H new ATOM 138 N TYR A 13 -8.009 -8.381 -2.550 1.00 0.00 N ATOM 139 CA TYR A 13 -7.638 -7.021 -2.176 1.00 0.00 C ATOM 140 C TYR A 13 -7.584 -6.115 -3.402 1.00 0.00 C ATOM 141 O TYR A 13 -7.033 -6.485 -4.439 1.00 0.00 O ATOM 142 CB TYR A 13 -6.283 -7.017 -1.465 1.00 0.00 C ATOM 143 CG TYR A 13 -6.020 -8.268 -0.657 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.051 -8.918 0.010 1.00 0.00 C ATOM 145 CD2 TYR A 13 -4.740 -8.800 -0.562 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.815 -10.060 0.750 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.495 -9.943 0.175 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.535 -10.569 0.829 1.00 0.00 C ATOM 149 OH TYR A 13 -5.296 -11.707 1.564 1.00 0.00 O ATOM 0 H TYR A 13 -7.229 -8.961 -2.859 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.399 -6.638 -1.496 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.493 -6.901 -2.207 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.231 -6.151 -0.805 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.054 -8.523 -0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.923 -8.312 -1.073 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.628 -10.552 1.264 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.494 -10.344 0.238 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.344 -11.933 1.516 1.00 0.00 H new ATOM 159 N LYS A 14 -8.160 -4.924 -3.275 1.00 0.00 N ATOM 160 CA LYS A 14 -8.177 -3.961 -4.370 1.00 0.00 C ATOM 161 C LYS A 14 -8.176 -2.532 -3.838 1.00 0.00 C ATOM 162 O LYS A 14 -8.976 -2.181 -2.970 1.00 0.00 O ATOM 163 CB LYS A 14 -9.405 -4.187 -5.255 1.00 0.00 C ATOM 164 CG LYS A 14 -9.590 -3.122 -6.322 1.00 0.00 C ATOM 165 CD LYS A 14 -11.055 -2.936 -6.678 1.00 0.00 C ATOM 166 CE LYS A 14 -11.225 -2.028 -7.886 1.00 0.00 C ATOM 167 NZ LYS A 14 -12.534 -2.245 -8.563 1.00 0.00 N ATOM 0 H LYS A 14 -8.621 -4.603 -2.424 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.276 -4.108 -4.965 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.321 -5.161 -5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.295 -4.218 -4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.178 -2.177 -5.969 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.030 -3.400 -7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.506 -3.906 -6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.587 -2.513 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.147 -0.987 -7.572 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.416 -2.209 -8.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.612 -1.608 -9.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -12.599 -3.232 -8.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -13.307 -2.047 -7.896 1.00 0.00 H new ATOM 181 N CYS A 15 -7.275 -1.710 -4.365 1.00 0.00 N ATOM 182 CA CYS A 15 -7.170 -0.318 -3.944 1.00 0.00 C ATOM 183 C CYS A 15 -8.501 0.406 -4.125 1.00 0.00 C ATOM 184 O CYS A 15 -9.474 -0.173 -4.607 1.00 0.00 O ATOM 185 CB CYS A 15 -6.076 0.396 -4.740 1.00 0.00 C ATOM 186 SG CYS A 15 -5.228 1.718 -3.817 1.00 0.00 S ATOM 0 H CYS A 15 -6.606 -1.984 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.909 -0.303 -2.886 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.338 -0.338 -5.062 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.517 0.822 -5.641 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.959 1.699 -4.099 1.00 0.00 H new ATOM 191 N GLN A 16 -8.535 1.676 -3.734 1.00 0.00 N ATOM 192 CA GLN A 16 -9.747 2.479 -3.852 1.00 0.00 C ATOM 193 C GLN A 16 -9.458 3.798 -4.561 1.00 0.00 C ATOM 194 O GLN A 16 -10.322 4.351 -5.242 1.00 0.00 O ATOM 195 CB GLN A 16 -10.342 2.749 -2.469 1.00 0.00 C ATOM 196 CG GLN A 16 -10.528 1.495 -1.631 1.00 0.00 C ATOM 197 CD GLN A 16 -11.379 0.450 -2.325 1.00 0.00 C ATOM 198 OE1 GLN A 16 -12.380 0.773 -2.965 1.00 0.00 O ATOM 199 NE2 GLN A 16 -10.985 -0.812 -2.201 1.00 0.00 N ATOM 0 H GLN A 16 -7.738 2.171 -3.333 1.00 0.00 H new ATOM 0 HA GLN A 16 -10.468 1.918 -4.446 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.693 3.441 -1.933 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -11.306 3.243 -2.588 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -9.552 1.068 -1.401 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -10.991 1.763 -0.681 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.149 -1.034 -1.661 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.519 -1.559 -2.646 1.00 0.00 H new ATOM 208 N VAL A 17 -8.238 4.298 -4.397 1.00 0.00 N ATOM 209 CA VAL A 17 -7.835 5.553 -5.022 1.00 0.00 C ATOM 210 C VAL A 17 -7.605 5.372 -6.518 1.00 0.00 C ATOM 211 O VAL A 17 -7.952 6.240 -7.320 1.00 0.00 O ATOM 212 CB VAL A 17 -6.551 6.112 -4.380 1.00 0.00 C ATOM 213 CG1 VAL A 17 -6.820 6.561 -2.952 1.00 0.00 C ATOM 214 CG2 VAL A 17 -5.439 5.075 -4.422 1.00 0.00 C ATOM 0 H VAL A 17 -7.511 3.854 -3.837 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.649 6.261 -4.865 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.227 6.981 -4.953 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.902 6.953 -2.515 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -7.583 7.340 -2.953 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -7.169 5.712 -2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.540 5.487 -3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.750 4.186 -3.874 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -5.229 4.808 -5.458 1.00 0.00 H new ATOM 224 N CYS A 18 -7.018 4.239 -6.888 1.00 0.00 N ATOM 225 CA CYS A 18 -6.741 3.943 -8.289 1.00 0.00 C ATOM 226 C CYS A 18 -7.501 2.700 -8.742 1.00 0.00 C ATOM 227 O CYS A 18 -7.836 2.558 -9.918 1.00 0.00 O ATOM 228 CB CYS A 18 -5.240 3.742 -8.502 1.00 0.00 C ATOM 229 SG CYS A 18 -4.554 2.289 -7.643 1.00 0.00 S ATOM 0 H CYS A 18 -6.725 3.510 -6.237 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.076 4.791 -8.887 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.045 3.644 -9.570 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.713 4.634 -8.162 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.926 2.306 -6.397 1.00 0.00 H new ATOM 234 N GLY A 19 -7.771 1.801 -7.800 1.00 0.00 N ATOM 235 CA GLY A 19 -8.489 0.582 -8.122 1.00 0.00 C ATOM 236 C GLY A 19 -7.560 -0.583 -8.401 1.00 0.00 C ATOM 237 O GLY A 19 -7.945 -1.553 -9.054 1.00 0.00 O ATOM 0 H GLY A 19 -7.505 1.896 -6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.151 0.325 -7.295 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.121 0.756 -8.993 1.00 0.00 H new ATOM 241 N LYS A 20 -6.330 -0.487 -7.906 1.00 0.00 N ATOM 242 CA LYS A 20 -5.341 -1.540 -8.106 1.00 0.00 C ATOM 243 C LYS A 20 -5.773 -2.830 -7.414 1.00 0.00 C ATOM 244 O LYS A 20 -6.761 -2.851 -6.682 1.00 0.00 O ATOM 245 CB LYS A 20 -3.977 -1.095 -7.572 1.00 0.00 C ATOM 246 CG LYS A 20 -3.121 -0.386 -8.608 1.00 0.00 C ATOM 247 CD LYS A 20 -2.425 -1.376 -9.527 1.00 0.00 C ATOM 248 CE LYS A 20 -1.097 -0.831 -10.029 1.00 0.00 C ATOM 249 NZ LYS A 20 -0.756 -1.359 -11.379 1.00 0.00 N ATOM 0 H LYS A 20 -5.995 0.309 -7.364 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.261 -1.731 -9.176 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.128 -0.431 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.438 -1.968 -7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.744 0.285 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.376 0.231 -8.105 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.257 -2.312 -8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.071 -1.603 -10.375 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.141 0.257 -10.065 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.307 -1.094 -9.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.156 -0.964 -11.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.689 -2.396 -11.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.497 -1.086 -12.056 1.00 0.00 H new ATOM 263 N ALA A 21 -5.024 -3.902 -7.651 1.00 0.00 N ATOM 264 CA ALA A 21 -5.327 -5.194 -7.049 1.00 0.00 C ATOM 265 C ALA A 21 -4.052 -5.983 -6.770 1.00 0.00 C ATOM 266 O ALA A 21 -3.122 -5.983 -7.576 1.00 0.00 O ATOM 267 CB ALA A 21 -6.257 -5.992 -7.951 1.00 0.00 C ATOM 0 H ALA A 21 -4.203 -3.901 -8.256 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.827 -5.015 -6.097 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.475 -6.955 -7.489 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.186 -5.440 -8.095 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.777 -6.153 -8.916 1.00 0.00 H new ATOM 273 N PHE A 22 -4.016 -6.653 -5.623 1.00 0.00 N ATOM 274 CA PHE A 22 -2.854 -7.445 -5.237 1.00 0.00 C ATOM 275 C PHE A 22 -3.273 -8.666 -4.423 1.00 0.00 C ATOM 276 O PHE A 22 -3.692 -8.543 -3.272 1.00 0.00 O ATOM 277 CB PHE A 22 -1.874 -6.592 -4.430 1.00 0.00 C ATOM 278 CG PHE A 22 -1.801 -5.164 -4.891 1.00 0.00 C ATOM 279 CD1 PHE A 22 -2.881 -4.312 -4.722 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.654 -4.674 -5.494 1.00 0.00 C ATOM 281 CE1 PHE A 22 -2.817 -2.998 -5.146 1.00 0.00 C ATOM 282 CE2 PHE A 22 -0.584 -3.361 -5.919 1.00 0.00 C ATOM 283 CZ PHE A 22 -1.667 -2.522 -5.744 1.00 0.00 C ATOM 0 H PHE A 22 -4.778 -6.663 -4.945 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.362 -7.789 -6.147 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.167 -6.612 -3.380 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.881 -7.037 -4.493 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.782 -4.679 -4.254 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.196 -5.326 -5.634 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.666 -2.344 -5.010 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.316 -2.991 -6.387 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.615 -1.495 -6.074 1.00 0.00 H new ATOM 293 N ARG A 23 -3.158 -9.842 -5.030 1.00 0.00 N ATOM 294 CA ARG A 23 -3.527 -11.085 -4.363 1.00 0.00 C ATOM 295 C ARG A 23 -2.919 -11.153 -2.965 1.00 0.00 C ATOM 296 O ARG A 23 -3.375 -11.918 -2.115 1.00 0.00 O ATOM 297 CB ARG A 23 -3.067 -12.288 -5.189 1.00 0.00 C ATOM 298 CG ARG A 23 -1.599 -12.234 -5.579 1.00 0.00 C ATOM 299 CD ARG A 23 -1.010 -13.628 -5.727 1.00 0.00 C ATOM 300 NE ARG A 23 0.437 -13.634 -5.529 1.00 0.00 N ATOM 301 CZ ARG A 23 1.171 -14.741 -5.511 1.00 0.00 C ATOM 302 NH1 ARG A 23 0.597 -15.925 -5.678 1.00 0.00 N ATOM 303 NH2 ARG A 23 2.483 -14.666 -5.325 1.00 0.00 N ATOM 0 H ARG A 23 -2.812 -9.961 -5.982 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.613 -11.110 -4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.250 -13.200 -4.620 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.672 -12.350 -6.093 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.491 -11.691 -6.518 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.041 -11.680 -4.824 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.478 -14.298 -5.005 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.242 -14.016 -6.719 1.00 0.00 H new ATOM 0 HE ARG A 23 0.910 -12.740 -5.397 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.411 -15.987 -5.821 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.164 -16.773 -5.664 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.929 -13.758 -5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.046 -15.517 -5.311 1.00 0.00 H new ATOM 317 N VAL A 24 -1.888 -10.347 -2.734 1.00 0.00 N ATOM 318 CA VAL A 24 -1.218 -10.315 -1.439 1.00 0.00 C ATOM 319 C VAL A 24 -1.456 -8.986 -0.730 1.00 0.00 C ATOM 320 O VAL A 24 -1.772 -7.980 -1.365 1.00 0.00 O ATOM 321 CB VAL A 24 0.299 -10.541 -1.586 1.00 0.00 C ATOM 322 CG1 VAL A 24 0.575 -11.823 -2.357 1.00 0.00 C ATOM 323 CG2 VAL A 24 0.952 -9.348 -2.268 1.00 0.00 C ATOM 0 H VAL A 24 -1.498 -9.707 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.642 -11.123 -0.843 1.00 0.00 H new ATOM 0 HB VAL A 24 0.732 -10.643 -0.591 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.651 -11.966 -2.451 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.142 -12.669 -1.823 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.130 -11.754 -3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.023 -9.525 -2.363 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.517 -9.212 -3.258 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.784 -8.451 -1.672 1.00 0.00 H new ATOM 333 N SER A 25 -1.301 -8.990 0.590 1.00 0.00 N ATOM 334 CA SER A 25 -1.503 -7.785 1.386 1.00 0.00 C ATOM 335 C SER A 25 -0.212 -6.978 1.487 1.00 0.00 C ATOM 336 O SER A 25 -0.234 -5.748 1.483 1.00 0.00 O ATOM 337 CB SER A 25 -1.999 -8.152 2.787 1.00 0.00 C ATOM 338 OG SER A 25 -2.089 -7.003 3.612 1.00 0.00 O ATOM 0 H SER A 25 -1.036 -9.814 1.131 1.00 0.00 H new ATOM 0 HA SER A 25 -2.256 -7.173 0.890 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.976 -8.631 2.717 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.321 -8.876 3.239 1.00 0.00 H new ATOM 0 HG SER A 25 -2.409 -7.263 4.501 1.00 0.00 H new ATOM 344 N SER A 26 0.913 -7.681 1.577 1.00 0.00 N ATOM 345 CA SER A 26 2.214 -7.032 1.682 1.00 0.00 C ATOM 346 C SER A 26 2.435 -6.066 0.522 1.00 0.00 C ATOM 347 O SER A 26 2.718 -4.885 0.727 1.00 0.00 O ATOM 348 CB SER A 26 3.329 -8.078 1.709 1.00 0.00 C ATOM 349 OG SER A 26 3.105 -9.037 2.729 1.00 0.00 O ATOM 0 H SER A 26 0.949 -8.700 1.579 1.00 0.00 H new ATOM 0 HA SER A 26 2.235 -6.465 2.613 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.386 -8.578 0.742 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.289 -7.587 1.872 1.00 0.00 H new ATOM 0 HG SER A 26 3.831 -9.695 2.724 1.00 0.00 H new ATOM 355 N HIS A 27 2.303 -6.577 -0.698 1.00 0.00 N ATOM 356 CA HIS A 27 2.487 -5.761 -1.893 1.00 0.00 C ATOM 357 C HIS A 27 1.521 -4.580 -1.898 1.00 0.00 C ATOM 358 O HIS A 27 1.940 -3.422 -1.927 1.00 0.00 O ATOM 359 CB HIS A 27 2.284 -6.607 -3.150 1.00 0.00 C ATOM 360 CG HIS A 27 3.268 -7.728 -3.283 1.00 0.00 C ATOM 361 ND1 HIS A 27 3.286 -8.590 -4.360 1.00 0.00 N ATOM 362 CD2 HIS A 27 4.274 -8.124 -2.469 1.00 0.00 C ATOM 363 CE1 HIS A 27 4.259 -9.469 -4.200 1.00 0.00 C ATOM 364 NE2 HIS A 27 4.874 -9.208 -3.061 1.00 0.00 N ATOM 0 H HIS A 27 2.069 -7.552 -0.885 1.00 0.00 H new ATOM 0 HA HIS A 27 3.506 -5.374 -1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.275 -7.019 -3.141 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.358 -5.964 -4.027 1.00 0.00 H new ATOM 0 HD2 HIS A 27 4.553 -7.672 -1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.509 -10.266 -4.885 1.00 0.00 H new ATOM 0 HE2 HIS A 27 5.666 -9.727 -2.682 1.00 0.00 H new ATOM 372 N LEU A 28 0.227 -4.880 -1.871 1.00 0.00 N ATOM 373 CA LEU A 28 -0.799 -3.843 -1.874 1.00 0.00 C ATOM 374 C LEU A 28 -0.410 -2.690 -0.954 1.00 0.00 C ATOM 375 O LEU A 28 -0.699 -1.528 -1.241 1.00 0.00 O ATOM 376 CB LEU A 28 -2.143 -4.428 -1.438 1.00 0.00 C ATOM 377 CG LEU A 28 -3.201 -3.418 -0.992 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.470 -2.405 -2.093 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.486 -4.131 -0.596 1.00 0.00 C ATOM 0 H LEU A 28 -0.137 -5.833 -1.847 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.890 -3.458 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.550 -5.009 -2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.965 -5.124 -0.618 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.821 -2.885 -0.121 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.225 -1.695 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.549 -1.871 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.828 -2.922 -2.983 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.227 -3.397 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.869 -4.691 -1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.283 -4.817 0.227 1.00 0.00 H new ATOM 391 N VAL A 29 0.248 -3.019 0.153 1.00 0.00 N ATOM 392 CA VAL A 29 0.680 -2.011 1.114 1.00 0.00 C ATOM 393 C VAL A 29 1.710 -1.070 0.498 1.00 0.00 C ATOM 394 O VAL A 29 1.511 0.143 0.460 1.00 0.00 O ATOM 395 CB VAL A 29 1.282 -2.659 2.375 1.00 0.00 C ATOM 396 CG1 VAL A 29 1.764 -1.592 3.346 1.00 0.00 C ATOM 397 CG2 VAL A 29 0.266 -3.576 3.039 1.00 0.00 C ATOM 0 H VAL A 29 0.494 -3.976 0.407 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.206 -1.442 1.395 1.00 0.00 H new ATOM 0 HB VAL A 29 2.141 -3.261 2.078 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.186 -2.069 4.231 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.527 -0.980 2.865 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.925 -0.961 3.639 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.708 -4.025 3.928 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.614 -2.999 3.323 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.025 -4.362 2.342 1.00 0.00 H new ATOM 407 N GLN A 30 2.810 -1.640 0.017 1.00 0.00 N ATOM 408 CA GLN A 30 3.872 -0.851 -0.597 1.00 0.00 C ATOM 409 C GLN A 30 3.314 0.053 -1.692 1.00 0.00 C ATOM 410 O GLN A 30 3.903 1.084 -2.019 1.00 0.00 O ATOM 411 CB GLN A 30 4.948 -1.770 -1.177 1.00 0.00 C ATOM 412 CG GLN A 30 5.601 -2.671 -0.141 1.00 0.00 C ATOM 413 CD GLN A 30 5.985 -1.926 1.122 1.00 0.00 C ATOM 414 OE1 GLN A 30 7.125 -1.488 1.276 1.00 0.00 O ATOM 415 NE2 GLN A 30 5.031 -1.777 2.034 1.00 0.00 N ATOM 0 H GLN A 30 2.989 -2.644 0.040 1.00 0.00 H new ATOM 0 HA GLN A 30 4.318 -0.224 0.175 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.504 -2.389 -1.957 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.717 -1.161 -1.653 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.917 -3.481 0.113 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.491 -3.129 -0.573 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.100 -2.157 1.864 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.230 -1.283 2.904 1.00 0.00 H new ATOM 424 N HIS A 31 2.177 -0.341 -2.256 1.00 0.00 N ATOM 425 CA HIS A 31 1.540 0.434 -3.314 1.00 0.00 C ATOM 426 C HIS A 31 0.666 1.539 -2.728 1.00 0.00 C ATOM 427 O HIS A 31 0.389 2.541 -3.388 1.00 0.00 O ATOM 428 CB HIS A 31 0.698 -0.478 -4.207 1.00 0.00 C ATOM 429 CG HIS A 31 -0.462 0.218 -4.850 1.00 0.00 C ATOM 430 ND1 HIS A 31 -0.341 0.995 -5.983 1.00 0.00 N ATOM 431 CD2 HIS A 31 -1.773 0.250 -4.513 1.00 0.00 C ATOM 432 CE1 HIS A 31 -1.526 1.476 -6.314 1.00 0.00 C ATOM 433 NE2 HIS A 31 -2.412 1.038 -5.438 1.00 0.00 N ATOM 0 H HIS A 31 1.678 -1.192 -1.998 1.00 0.00 H new ATOM 0 HA HIS A 31 2.324 0.895 -3.914 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.335 -0.900 -4.985 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.326 -1.312 -3.612 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.528 1.171 -6.487 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.231 -0.251 -3.673 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.735 2.118 -7.157 1.00 0.00 H new ATOM 441 N HIS A 32 0.236 1.350 -1.485 1.00 0.00 N ATOM 442 CA HIS A 32 -0.607 2.331 -0.810 1.00 0.00 C ATOM 443 C HIS A 32 0.174 3.609 -0.519 1.00 0.00 C ATOM 444 O HIS A 32 -0.374 4.576 0.011 1.00 0.00 O ATOM 445 CB HIS A 32 -1.160 1.750 0.492 1.00 0.00 C ATOM 446 CG HIS A 32 -2.469 1.042 0.323 1.00 0.00 C ATOM 447 ND1 HIS A 32 -3.549 1.602 -0.327 1.00 0.00 N ATOM 448 CD2 HIS A 32 -2.869 -0.188 0.722 1.00 0.00 C ATOM 449 CE1 HIS A 32 -4.557 0.748 -0.319 1.00 0.00 C ATOM 450 NE2 HIS A 32 -4.170 -0.347 0.311 1.00 0.00 N ATOM 0 H HIS A 32 0.457 0.527 -0.924 1.00 0.00 H new ATOM 0 HA HIS A 32 -1.438 2.576 -1.471 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.431 1.055 0.908 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.283 2.555 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.276 -0.910 1.263 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.531 0.916 -0.753 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.744 -1.176 0.467 1.00 0.00 H new ATOM 458 N SER A 33 1.457 3.605 -0.867 1.00 0.00 N ATOM 459 CA SER A 33 2.314 4.762 -0.639 1.00 0.00 C ATOM 460 C SER A 33 2.708 5.416 -1.960 1.00 0.00 C ATOM 461 O SER A 33 3.490 6.366 -1.987 1.00 0.00 O ATOM 462 CB SER A 33 3.569 4.350 0.133 1.00 0.00 C ATOM 463 OG SER A 33 4.505 3.713 -0.719 1.00 0.00 O ATOM 0 H SER A 33 1.925 2.813 -1.308 1.00 0.00 H new ATOM 0 HA SER A 33 1.754 5.486 -0.048 1.00 0.00 H new ATOM 0 HB2 SER A 33 4.026 5.229 0.587 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.295 3.677 0.946 1.00 0.00 H new ATOM 0 HG SER A 33 4.136 2.861 -1.032 1.00 0.00 H new ATOM 469 N VAL A 34 2.160 4.899 -3.055 1.00 0.00 N ATOM 470 CA VAL A 34 2.452 5.431 -4.381 1.00 0.00 C ATOM 471 C VAL A 34 1.659 6.706 -4.648 1.00 0.00 C ATOM 472 O VAL A 34 2.082 7.562 -5.425 1.00 0.00 O ATOM 473 CB VAL A 34 2.135 4.402 -5.481 1.00 0.00 C ATOM 474 CG1 VAL A 34 2.649 3.025 -5.090 1.00 0.00 C ATOM 475 CG2 VAL A 34 0.640 4.363 -5.759 1.00 0.00 C ATOM 0 H VAL A 34 1.511 4.112 -3.050 1.00 0.00 H new ATOM 0 HA VAL A 34 3.518 5.658 -4.404 1.00 0.00 H new ATOM 0 HB VAL A 34 2.644 4.706 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.415 2.312 -5.880 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.729 3.067 -4.947 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.172 2.708 -4.163 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.434 3.630 -6.539 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.108 4.084 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.305 5.347 -6.088 1.00 0.00 H new ATOM 485 N HIS A 35 0.506 6.826 -3.998 1.00 0.00 N ATOM 486 CA HIS A 35 -0.348 7.997 -4.165 1.00 0.00 C ATOM 487 C HIS A 35 0.022 9.085 -3.161 1.00 0.00 C ATOM 488 O HIS A 35 -0.836 9.840 -2.705 1.00 0.00 O ATOM 489 CB HIS A 35 -1.818 7.611 -3.997 1.00 0.00 C ATOM 490 CG HIS A 35 -2.160 6.282 -4.597 1.00 0.00 C ATOM 491 ND1 HIS A 35 -2.106 6.031 -5.952 1.00 0.00 N ATOM 492 CD2 HIS A 35 -2.561 5.126 -4.017 1.00 0.00 C ATOM 493 CE1 HIS A 35 -2.461 4.780 -6.180 1.00 0.00 C ATOM 494 NE2 HIS A 35 -2.742 4.208 -5.022 1.00 0.00 N ATOM 0 H HIS A 35 0.141 6.127 -3.351 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.196 8.387 -5.171 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.062 7.594 -2.935 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.441 8.379 -4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.711 4.957 -2.961 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.513 4.305 -7.148 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.044 3.242 -4.896 1.00 0.00 H new