USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -134:sc= 0.327 USER MOD Set 1.2: A 14 CYS SG : rot 155:sc= 1.12 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.36 K(o=0.54,f=-0.56) USER MOD Set 1.4: A 32 CYS SG : rot 40:sc= 0.451 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -161:sc= -1.04 (180deg=-1.52) USER MOD Single : A 23 THR OG1 : rot -160:sc= -1.01 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.42 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.588 X(o=-0.59,f=-0.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.979 1.029 -4.274 1.00 0.00 N ATOM 134 CA TYR A 10 -7.769 -0.146 -3.927 1.00 0.00 C ATOM 135 C TYR A 10 -7.148 -1.412 -4.506 1.00 0.00 C ATOM 136 O TYR A 10 -7.171 -1.628 -5.719 1.00 0.00 O ATOM 137 CB TYR A 10 -9.204 0.010 -4.436 1.00 0.00 C ATOM 138 CG TYR A 10 -10.234 -0.682 -3.572 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.999 -1.951 -3.058 1.00 0.00 C ATOM 140 CD2 TYR A 10 -11.444 -0.067 -3.272 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.938 -2.587 -2.268 1.00 0.00 C ATOM 142 CE2 TYR A 10 -12.387 -0.696 -2.483 1.00 0.00 C ATOM 143 CZ TYR A 10 -12.130 -1.955 -1.984 1.00 0.00 C ATOM 144 OH TYR A 10 -13.068 -2.586 -1.198 1.00 0.00 O ATOM 0 HA TYR A 10 -7.782 -0.234 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.446 1.071 -4.495 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.266 -0.388 -5.449 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.067 -2.449 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.650 0.919 -3.662 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.739 -3.573 -1.875 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.322 -0.204 -2.258 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.851 -2.005 -1.093 1.00 0.00 H new ATOM 154 N CYS A 11 -6.595 -2.248 -3.633 1.00 0.00 N ATOM 155 CA CYS A 11 -5.969 -3.494 -4.061 1.00 0.00 C ATOM 156 C CYS A 11 -6.985 -4.631 -4.070 1.00 0.00 C ATOM 157 O CYS A 11 -7.177 -5.313 -3.063 1.00 0.00 O ATOM 158 CB CYS A 11 -4.797 -3.844 -3.140 1.00 0.00 C ATOM 159 SG CYS A 11 -3.619 -5.036 -3.857 1.00 0.00 S ATOM 0 H CYS A 11 -6.568 -2.086 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.593 -3.357 -5.075 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.262 -2.929 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.190 -4.253 -2.209 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.335 -5.949 -2.976 1.00 0.00 H new ATOM 164 N SER A 12 -7.635 -4.828 -5.213 1.00 0.00 N ATOM 165 CA SER A 12 -8.636 -5.881 -5.356 1.00 0.00 C ATOM 166 C SER A 12 -8.068 -7.238 -4.953 1.00 0.00 C ATOM 167 O SER A 12 -8.750 -8.044 -4.319 1.00 0.00 O ATOM 168 CB SER A 12 -9.143 -5.936 -6.798 1.00 0.00 C ATOM 169 OG SER A 12 -9.870 -7.130 -7.038 1.00 0.00 O ATOM 0 H SER A 12 -7.486 -4.272 -6.055 1.00 0.00 H new ATOM 0 HA SER A 12 -9.468 -5.647 -4.691 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.779 -5.073 -6.996 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.300 -5.875 -7.486 1.00 0.00 H new ATOM 0 HG SER A 12 -10.185 -7.140 -7.966 1.00 0.00 H new ATOM 175 N THR A 13 -6.816 -7.485 -5.324 1.00 0.00 N ATOM 176 CA THR A 13 -6.157 -8.744 -5.000 1.00 0.00 C ATOM 177 C THR A 13 -6.119 -8.967 -3.491 1.00 0.00 C ATOM 178 O THR A 13 -6.231 -10.097 -3.016 1.00 0.00 O ATOM 179 CB THR A 13 -4.736 -8.758 -5.566 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.752 -8.558 -6.968 1.00 0.00 O ATOM 181 CG2 THR A 13 -3.994 -10.049 -5.296 1.00 0.00 C ATOM 0 H THR A 13 -6.238 -6.829 -5.849 1.00 0.00 H new ATOM 0 HA THR A 13 -6.730 -9.553 -5.453 1.00 0.00 H new ATOM 0 HB THR A 13 -4.216 -7.947 -5.056 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.834 -8.569 -7.310 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.994 -9.990 -5.725 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.919 -10.207 -4.220 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.534 -10.881 -5.748 1.00 0.00 H new ATOM 189 N CYS A 14 -5.958 -7.880 -2.744 1.00 0.00 N ATOM 190 CA CYS A 14 -5.902 -7.950 -1.292 1.00 0.00 C ATOM 191 C CYS A 14 -7.277 -7.709 -0.674 1.00 0.00 C ATOM 192 O CYS A 14 -7.538 -8.119 0.458 1.00 0.00 O ATOM 193 CB CYS A 14 -4.909 -6.916 -0.766 1.00 0.00 C ATOM 194 SG CYS A 14 -3.162 -7.402 -0.945 1.00 0.00 S ATOM 0 H CYS A 14 -5.864 -6.938 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.575 -8.951 -1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.069 -5.975 -1.292 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.117 -6.732 0.288 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.418 -6.337 -0.989 1.00 0.00 H new ATOM 199 N ASP A 15 -8.152 -7.038 -1.420 1.00 0.00 N ATOM 200 CA ASP A 15 -9.500 -6.738 -0.944 1.00 0.00 C ATOM 201 C ASP A 15 -9.468 -5.630 0.105 1.00 0.00 C ATOM 202 O ASP A 15 -10.114 -5.728 1.148 1.00 0.00 O ATOM 203 CB ASP A 15 -10.160 -7.992 -0.364 1.00 0.00 C ATOM 204 CG ASP A 15 -11.666 -7.986 -0.539 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.133 -7.654 -1.648 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.378 -8.314 0.433 1.00 0.00 O ATOM 0 H ASP A 15 -7.951 -6.691 -2.358 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.089 -6.395 -1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.744 -8.875 -0.849 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.920 -8.068 0.697 1.00 0.00 H new ATOM 211 N ILE A 16 -8.713 -4.574 -0.182 1.00 0.00 N ATOM 212 CA ILE A 16 -8.595 -3.445 0.734 1.00 0.00 C ATOM 213 C ILE A 16 -8.355 -2.146 -0.029 1.00 0.00 C ATOM 214 O ILE A 16 -7.985 -2.165 -1.203 1.00 0.00 O ATOM 215 CB ILE A 16 -7.450 -3.650 1.747 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.390 -5.110 2.204 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.626 -2.725 2.941 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.237 -5.404 3.139 1.00 0.00 C ATOM 0 H ILE A 16 -8.174 -4.477 -1.042 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.538 -3.381 1.277 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.508 -3.406 1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.325 -5.365 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.310 -5.753 1.328 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.810 -2.882 3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.619 -1.689 2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.576 -2.940 3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.257 -6.457 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.296 -5.181 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.327 -4.787 4.033 1.00 0.00 H new ATOM 230 N SER A 17 -8.565 -1.021 0.644 1.00 0.00 N ATOM 231 CA SER A 17 -8.371 0.286 0.027 1.00 0.00 C ATOM 232 C SER A 17 -7.642 1.234 0.974 1.00 0.00 C ATOM 233 O SER A 17 -7.744 1.110 2.194 1.00 0.00 O ATOM 234 CB SER A 17 -9.718 0.888 -0.375 1.00 0.00 C ATOM 235 OG SER A 17 -9.564 2.217 -0.843 1.00 0.00 O ATOM 0 H SER A 17 -8.870 -0.987 1.617 1.00 0.00 H new ATOM 0 HA SER A 17 -7.759 0.150 -0.865 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.176 0.276 -1.152 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.395 0.876 0.480 1.00 0.00 H new ATOM 0 HG SER A 17 -10.439 2.578 -1.095 1.00 0.00 H new ATOM 241 N PHE A 18 -6.905 2.181 0.403 1.00 0.00 N ATOM 242 CA PHE A 18 -6.157 3.151 1.195 1.00 0.00 C ATOM 243 C PHE A 18 -6.416 4.571 0.701 1.00 0.00 C ATOM 244 O PHE A 18 -6.289 4.857 -0.490 1.00 0.00 O ATOM 245 CB PHE A 18 -4.659 2.845 1.137 1.00 0.00 C ATOM 246 CG PHE A 18 -4.336 1.387 1.304 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.936 0.641 2.307 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.434 0.763 0.458 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.642 -0.699 2.461 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.136 -0.578 0.607 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.740 -1.310 1.611 1.00 0.00 C ATOM 0 H PHE A 18 -6.810 2.298 -0.606 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.496 3.076 2.228 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.263 3.189 0.182 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.150 3.413 1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.641 1.113 2.975 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.958 1.331 -0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.117 -1.270 3.246 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.432 -1.053 -0.060 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.508 -2.358 1.731 1.00 0.00 H new ATOM 261 N ASN A 19 -6.780 5.456 1.623 1.00 0.00 N ATOM 262 CA ASN A 19 -7.058 6.846 1.280 1.00 0.00 C ATOM 263 C ASN A 19 -5.770 7.594 0.948 1.00 0.00 C ATOM 264 O ASN A 19 -5.771 8.522 0.140 1.00 0.00 O ATOM 265 CB ASN A 19 -7.782 7.542 2.434 1.00 0.00 C ATOM 266 CG ASN A 19 -9.177 6.993 2.656 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.381 6.097 3.476 1.00 0.00 O ATOM 268 ND2 ASN A 19 -10.149 7.529 1.925 1.00 0.00 N ATOM 0 H ASN A 19 -6.889 5.236 2.613 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.699 6.855 0.398 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.199 7.426 3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.844 8.611 2.229 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.108 7.200 2.032 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.936 8.270 1.257 1.00 0.00 H new ATOM 275 N TYR A 20 -4.674 7.184 1.578 1.00 0.00 N ATOM 276 CA TYR A 20 -3.378 7.815 1.348 1.00 0.00 C ATOM 277 C TYR A 20 -2.633 7.125 0.213 1.00 0.00 C ATOM 278 O TYR A 20 -2.358 5.927 0.275 1.00 0.00 O ATOM 279 CB TYR A 20 -2.531 7.780 2.623 1.00 0.00 C ATOM 280 CG TYR A 20 -3.328 7.983 3.893 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.746 9.250 4.279 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.661 6.907 4.706 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.473 9.441 5.438 1.00 0.00 C ATOM 284 CE2 TYR A 20 -4.389 7.089 5.867 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.792 8.356 6.228 1.00 0.00 C ATOM 286 OH TYR A 20 -5.517 8.542 7.384 1.00 0.00 O ATOM 0 H TYR A 20 -4.657 6.418 2.251 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.555 8.853 1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.015 6.822 2.679 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.764 8.552 2.559 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.498 10.101 3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.346 5.912 4.427 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.790 10.433 5.724 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.641 6.242 6.488 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.658 7.678 7.824 1.00 0.00 H new ATOM 296 N VAL A 21 -2.305 7.890 -0.824 1.00 0.00 N ATOM 297 CA VAL A 21 -1.588 7.349 -1.973 1.00 0.00 C ATOM 298 C VAL A 21 -0.259 6.736 -1.546 1.00 0.00 C ATOM 299 O VAL A 21 0.131 5.676 -2.036 1.00 0.00 O ATOM 300 CB VAL A 21 -1.323 8.435 -3.033 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.757 7.818 -4.302 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.597 9.211 -3.331 1.00 0.00 C ATOM 0 H VAL A 21 -2.524 8.884 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.221 6.576 -2.409 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.584 9.131 -2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.577 8.601 -5.038 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.181 7.312 -4.073 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.469 7.098 -4.705 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.391 9.974 -4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.359 8.528 -3.707 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.955 9.687 -2.418 1.00 0.00 H new ATOM 312 N LYS A 22 0.431 7.407 -0.629 1.00 0.00 N ATOM 313 CA LYS A 22 1.716 6.923 -0.133 1.00 0.00 C ATOM 314 C LYS A 22 1.585 5.505 0.410 1.00 0.00 C ATOM 315 O LYS A 22 2.498 4.689 0.278 1.00 0.00 O ATOM 316 CB LYS A 22 2.263 7.852 0.954 1.00 0.00 C ATOM 317 CG LYS A 22 1.199 8.381 1.905 1.00 0.00 C ATOM 318 CD LYS A 22 1.047 9.892 1.797 1.00 0.00 C ATOM 319 CE LYS A 22 -0.373 10.289 1.424 1.00 0.00 C ATOM 320 NZ LYS A 22 -1.131 10.807 2.596 1.00 0.00 N ATOM 0 H LYS A 22 0.123 8.286 -0.214 1.00 0.00 H new ATOM 0 HA LYS A 22 2.416 6.914 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.018 7.316 1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.764 8.696 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.244 7.903 1.685 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.461 8.114 2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.316 10.354 2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.741 10.275 1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.344 11.051 0.645 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.893 9.427 1.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.151 10.763 2.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.916 10.227 3.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.856 11.793 2.779 1.00 0.00 H new ATOM 334 N THR A 23 0.439 5.217 1.016 1.00 0.00 N ATOM 335 CA THR A 23 0.180 3.896 1.576 1.00 0.00 C ATOM 336 C THR A 23 0.079 2.855 0.469 1.00 0.00 C ATOM 337 O THR A 23 0.686 1.787 0.548 1.00 0.00 O ATOM 338 CB THR A 23 -1.113 3.913 2.389 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.072 4.926 3.378 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.399 2.600 3.086 1.00 0.00 C ATOM 0 H THR A 23 -0.326 5.881 1.132 1.00 0.00 H new ATOM 0 HA THR A 23 1.011 3.632 2.230 1.00 0.00 H new ATOM 0 HB THR A 23 -1.906 4.102 1.665 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.733 4.730 4.074 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.331 2.680 3.645 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.488 1.806 2.344 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.584 2.367 3.771 1.00 0.00 H new ATOM 348 N TYR A 24 -0.694 3.176 -0.564 1.00 0.00 N ATOM 349 CA TYR A 24 -0.874 2.270 -1.691 1.00 0.00 C ATOM 350 C TYR A 24 0.447 2.045 -2.412 1.00 0.00 C ATOM 351 O TYR A 24 0.695 0.969 -2.956 1.00 0.00 O ATOM 352 CB TYR A 24 -1.912 2.829 -2.664 1.00 0.00 C ATOM 353 CG TYR A 24 -2.605 1.766 -3.487 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.700 1.077 -2.983 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.162 1.453 -4.765 1.00 0.00 C ATOM 356 CE1 TYR A 24 -4.335 0.104 -3.730 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.792 0.482 -5.520 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.878 -0.190 -4.998 1.00 0.00 C ATOM 359 OH TYR A 24 -4.507 -1.158 -5.745 1.00 0.00 O ATOM 0 H TYR A 24 -1.205 4.055 -0.643 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.230 1.314 -1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.661 3.387 -2.102 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.425 3.536 -3.335 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.061 1.305 -1.991 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.311 1.977 -5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.185 -0.424 -3.323 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.436 0.250 -6.513 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.062 -1.241 -6.614 1.00 0.00 H new ATOM 369 N LEU A 25 1.294 3.066 -2.408 1.00 0.00 N ATOM 370 CA LEU A 25 2.595 2.975 -3.056 1.00 0.00 C ATOM 371 C LEU A 25 3.474 1.965 -2.336 1.00 0.00 C ATOM 372 O LEU A 25 3.915 0.976 -2.923 1.00 0.00 O ATOM 373 CB LEU A 25 3.278 4.344 -3.084 1.00 0.00 C ATOM 374 CG LEU A 25 4.041 4.661 -4.372 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.133 5.367 -5.369 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.266 5.510 -4.070 1.00 0.00 C ATOM 0 H LEU A 25 1.104 3.965 -1.964 1.00 0.00 H new ATOM 0 HA LEU A 25 2.445 2.641 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.522 5.114 -2.929 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.971 4.405 -2.245 1.00 0.00 H new ATOM 0 HG LEU A 25 4.374 3.723 -4.816 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.692 5.585 -6.279 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.286 4.724 -5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.770 6.298 -4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.797 5.726 -4.997 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.955 6.445 -3.604 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.926 4.969 -3.392 1.00 0.00 H new ATOM 388 N ALA A 26 3.713 2.215 -1.057 1.00 0.00 N ATOM 389 CA ALA A 26 4.526 1.326 -0.244 1.00 0.00 C ATOM 390 C ALA A 26 3.919 -0.072 -0.193 1.00 0.00 C ATOM 391 O ALA A 26 4.608 -1.050 0.097 1.00 0.00 O ATOM 392 CB ALA A 26 4.687 1.889 1.159 1.00 0.00 C ATOM 0 H ALA A 26 3.353 3.030 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 26 5.512 1.250 -0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.298 1.211 1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.172 2.864 1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.706 1.996 1.623 1.00 0.00 H new ATOM 398 N HIS A 27 2.624 -0.156 -0.480 1.00 0.00 N ATOM 399 CA HIS A 27 1.917 -1.430 -0.471 1.00 0.00 C ATOM 400 C HIS A 27 2.364 -2.304 -1.637 1.00 0.00 C ATOM 401 O HIS A 27 2.906 -3.390 -1.438 1.00 0.00 O ATOM 402 CB HIS A 27 0.406 -1.196 -0.539 1.00 0.00 C ATOM 403 CG HIS A 27 -0.403 -2.456 -0.543 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.023 -2.974 0.572 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.696 -3.305 -1.561 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.657 -4.096 0.207 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.492 -4.342 -1.079 1.00 0.00 N ATOM 0 H HIS A 27 2.042 0.646 -0.722 1.00 0.00 H new ATOM 0 HA HIS A 27 2.155 -1.947 0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.104 -0.585 0.311 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.177 -0.626 -1.439 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.003 -2.574 1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.365 -3.194 -2.583 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.229 -4.719 0.878 1.00 0.00 H new ATOM 415 N LYS A 28 2.140 -1.822 -2.853 1.00 0.00 N ATOM 416 CA LYS A 28 2.529 -2.565 -4.046 1.00 0.00 C ATOM 417 C LYS A 28 4.048 -2.680 -4.146 1.00 0.00 C ATOM 418 O LYS A 28 4.567 -3.500 -4.901 1.00 0.00 O ATOM 419 CB LYS A 28 1.971 -1.891 -5.301 1.00 0.00 C ATOM 420 CG LYS A 28 2.189 -0.387 -5.332 1.00 0.00 C ATOM 421 CD LYS A 28 2.598 0.089 -6.716 1.00 0.00 C ATOM 422 CE LYS A 28 1.400 0.200 -7.645 1.00 0.00 C ATOM 423 NZ LYS A 28 1.267 -0.996 -8.523 1.00 0.00 N ATOM 0 H LYS A 28 1.693 -0.924 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 28 2.112 -3.569 -3.968 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.438 -2.336 -6.180 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.903 -2.096 -5.369 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.274 0.121 -5.028 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.959 -0.115 -4.610 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.090 1.059 -6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.325 -0.604 -7.140 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.492 0.320 -7.054 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.500 1.094 -8.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.439 -0.882 -9.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.123 -1.096 -9.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.146 -1.846 -7.936 1.00 0.00 H new ATOM 437 N GLN A 29 4.755 -1.854 -3.379 1.00 0.00 N ATOM 438 CA GLN A 29 6.211 -1.867 -3.384 1.00 0.00 C ATOM 439 C GLN A 29 6.747 -3.174 -2.809 1.00 0.00 C ATOM 440 O GLN A 29 7.403 -3.946 -3.508 1.00 0.00 O ATOM 441 CB GLN A 29 6.754 -0.683 -2.583 1.00 0.00 C ATOM 442 CG GLN A 29 6.960 0.572 -3.416 1.00 0.00 C ATOM 443 CD GLN A 29 7.867 0.339 -4.607 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.091 0.308 -4.473 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.271 0.175 -5.782 1.00 0.00 N ATOM 0 H GLN A 29 4.341 -1.168 -2.747 1.00 0.00 H new ATOM 0 HA GLN A 29 6.546 -1.783 -4.418 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.065 -0.459 -1.769 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.703 -0.967 -2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.993 0.934 -3.766 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.385 1.355 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.254 0.208 -5.847 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.831 0.016 -6.620 1.00 0.00 H new ATOM 454 N PHE A 30 6.474 -3.414 -1.529 1.00 0.00 N ATOM 455 CA PHE A 30 6.943 -4.625 -0.868 1.00 0.00 C ATOM 456 C PHE A 30 6.015 -5.056 0.267 1.00 0.00 C ATOM 457 O PHE A 30 6.414 -5.823 1.142 1.00 0.00 O ATOM 458 CB PHE A 30 8.346 -4.407 -0.310 1.00 0.00 C ATOM 459 CG PHE A 30 8.637 -2.985 0.079 1.00 0.00 C ATOM 460 CD1 PHE A 30 8.125 -2.456 1.254 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.420 -2.177 -0.730 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.391 -1.148 1.614 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.689 -0.869 -0.375 1.00 0.00 C ATOM 464 CZ PHE A 30 9.174 -0.354 0.799 1.00 0.00 C ATOM 0 H PHE A 30 5.933 -2.788 -0.933 1.00 0.00 H new ATOM 0 HA PHE A 30 6.954 -5.417 -1.617 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.482 -5.046 0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.075 -4.725 -1.055 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.512 -3.072 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.825 -2.574 -1.649 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.987 -0.747 2.532 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.301 -0.250 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.383 0.668 1.079 1.00 0.00 H new ATOM 474 N TYR A 31 4.785 -4.566 0.251 1.00 0.00 N ATOM 475 CA TYR A 31 3.818 -4.914 1.288 1.00 0.00 C ATOM 476 C TYR A 31 2.743 -5.849 0.741 1.00 0.00 C ATOM 477 O TYR A 31 2.142 -6.623 1.485 1.00 0.00 O ATOM 478 CB TYR A 31 3.173 -3.651 1.861 1.00 0.00 C ATOM 479 CG TYR A 31 3.194 -3.594 3.372 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.282 -3.062 4.052 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.124 -4.072 4.119 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.304 -3.009 5.433 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.138 -4.021 5.500 1.00 0.00 C ATOM 484 CZ TYR A 31 3.231 -3.489 6.152 1.00 0.00 C ATOM 485 OH TYR A 31 3.250 -3.438 7.526 1.00 0.00 O ATOM 0 H TYR A 31 4.431 -3.929 -0.463 1.00 0.00 H new ATOM 0 HA TYR A 31 4.351 -5.432 2.085 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.690 -2.777 1.465 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.140 -3.592 1.518 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.125 -2.684 3.492 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.267 -4.490 3.612 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.158 -2.593 5.946 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.298 -4.396 6.066 1.00 0.00 H new ATOM 0 HH TYR A 31 2.417 -3.816 7.879 1.00 0.00 H new ATOM 495 N CYS A 32 2.508 -5.772 -0.564 1.00 0.00 N ATOM 496 CA CYS A 32 1.508 -6.610 -1.211 1.00 0.00 C ATOM 497 C CYS A 32 2.016 -8.040 -1.365 1.00 0.00 C ATOM 498 O CYS A 32 2.883 -8.315 -2.194 1.00 0.00 O ATOM 499 CB CYS A 32 1.145 -6.035 -2.580 1.00 0.00 C ATOM 500 SG CYS A 32 -0.345 -6.773 -3.325 1.00 0.00 S ATOM 0 H CYS A 32 2.997 -5.137 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 32 0.618 -6.626 -0.582 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.995 -4.960 -2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.987 -6.179 -3.258 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.241 -6.966 -2.403 1.00 0.00 H new