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 -140:sc= -1.48 USER MOD Set 1.2: A 14 CYS SG : rot 154:sc= 1.08 USER MOD Set 1.3: A 24 TYR OH : rot 180:sc= 1.05 USER MOD Set 1.4: A 27 HIS : no HE2:sc= -1.12 K(o=0.89,f=-0.82) USER MOD Set 1.5: A 28 LYS NZ :NH3+ 148:sc= 0.944 (180deg=-0.0133) USER MOD Set 1.6: A 32 CYS SG : rot 35:sc= 0.411 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= 0.064 USER MOD Single : A 17 SER OG : rot 86:sc= -0.21 USER MOD Single : A 19 ASN : amide:sc= -0.267 K(o=-0.27,f=-5.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.194 USER MOD Single : A 29 GLN : amide:sc= -0.404 X(o=-0.4,f=-0.4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.519 1.151 -4.024 1.00 0.00 N ATOM 134 CA TYR A 10 -7.403 0.031 -3.726 1.00 0.00 C ATOM 135 C TYR A 10 -6.878 -1.256 -4.355 1.00 0.00 C ATOM 136 O TYR A 10 -6.957 -1.441 -5.569 1.00 0.00 O ATOM 137 CB TYR A 10 -8.817 0.320 -4.233 1.00 0.00 C ATOM 138 CG TYR A 10 -9.865 -0.618 -3.678 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.863 -1.967 -4.009 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.857 -0.154 -2.823 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.820 -2.828 -3.504 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.817 -1.008 -2.312 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.793 -2.343 -2.656 1.00 0.00 C ATOM 144 OH TYR A 10 -12.748 -3.196 -2.151 1.00 0.00 O ATOM 0 HA TYR A 10 -7.433 -0.099 -2.644 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.084 1.344 -3.973 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.824 0.255 -5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.101 -2.350 -4.672 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.879 0.891 -2.553 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.805 -3.874 -3.772 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.581 -0.632 -1.648 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.358 -2.696 -1.570 1.00 0.00 H new ATOM 154 N CYS A 11 -6.342 -2.143 -3.523 1.00 0.00 N ATOM 155 CA CYS A 11 -5.806 -3.412 -4.002 1.00 0.00 C ATOM 156 C CYS A 11 -6.912 -4.455 -4.121 1.00 0.00 C ATOM 157 O CYS A 11 -7.324 -5.054 -3.128 1.00 0.00 O ATOM 158 CB CYS A 11 -4.709 -3.916 -3.063 1.00 0.00 C ATOM 159 SG CYS A 11 -3.586 -5.137 -3.818 1.00 0.00 S ATOM 0 H CYS A 11 -6.267 -2.007 -2.515 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.377 -3.248 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.123 -3.065 -2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.175 -4.361 -2.184 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.304 -6.062 -2.950 1.00 0.00 H new ATOM 164 N SER A 12 -7.391 -4.666 -5.343 1.00 0.00 N ATOM 165 CA SER A 12 -8.451 -5.635 -5.593 1.00 0.00 C ATOM 166 C SER A 12 -8.028 -7.036 -5.161 1.00 0.00 C ATOM 167 O SER A 12 -8.827 -7.795 -4.615 1.00 0.00 O ATOM 168 CB SER A 12 -8.827 -5.639 -7.077 1.00 0.00 C ATOM 169 OG SER A 12 -9.522 -4.456 -7.431 1.00 0.00 O ATOM 0 H SER A 12 -7.061 -4.178 -6.176 1.00 0.00 H new ATOM 0 HA SER A 12 -9.320 -5.342 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.926 -5.730 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.447 -6.508 -7.296 1.00 0.00 H new ATOM 0 HG SER A 12 -9.749 -4.483 -8.384 1.00 0.00 H new ATOM 175 N THR A 13 -6.766 -7.371 -5.411 1.00 0.00 N ATOM 176 CA THR A 13 -6.238 -8.680 -5.047 1.00 0.00 C ATOM 177 C THR A 13 -6.324 -8.902 -3.540 1.00 0.00 C ATOM 178 O THR A 13 -6.819 -9.931 -3.081 1.00 0.00 O ATOM 179 CB THR A 13 -4.788 -8.816 -5.512 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.568 -8.067 -6.694 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.380 -10.246 -5.793 1.00 0.00 C ATOM 0 H THR A 13 -6.091 -6.754 -5.864 1.00 0.00 H new ATOM 0 HA THR A 13 -6.844 -9.438 -5.543 1.00 0.00 H new ATOM 0 HB THR A 13 -4.184 -8.439 -4.687 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.634 -8.165 -6.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.340 -10.270 -6.119 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.490 -10.841 -4.886 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.015 -10.658 -6.577 1.00 0.00 H new ATOM 189 N CYS A 14 -5.838 -7.929 -2.778 1.00 0.00 N ATOM 190 CA CYS A 14 -5.856 -8.011 -1.325 1.00 0.00 C ATOM 191 C CYS A 14 -7.247 -7.711 -0.775 1.00 0.00 C ATOM 192 O CYS A 14 -7.601 -8.151 0.319 1.00 0.00 O ATOM 193 CB CYS A 14 -4.843 -7.030 -0.741 1.00 0.00 C ATOM 194 SG CYS A 14 -3.105 -7.536 -0.954 1.00 0.00 S ATOM 0 H CYS A 14 -5.425 -7.072 -3.145 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.589 -9.027 -1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.986 -6.056 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.046 -6.906 0.323 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.343 -6.483 -0.951 1.00 0.00 H new ATOM 199 N ASP A 15 -8.032 -6.956 -1.540 1.00 0.00 N ATOM 200 CA ASP A 15 -9.386 -6.589 -1.132 1.00 0.00 C ATOM 201 C ASP A 15 -9.353 -5.516 -0.048 1.00 0.00 C ATOM 202 O ASP A 15 -10.116 -5.570 0.916 1.00 0.00 O ATOM 203 CB ASP A 15 -10.151 -7.819 -0.631 1.00 0.00 C ATOM 204 CG ASP A 15 -11.653 -7.651 -0.747 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.161 -6.573 -0.375 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.322 -8.599 -1.211 1.00 0.00 O ATOM 0 H ASP A 15 -7.753 -6.585 -2.448 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.902 -6.186 -2.003 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.841 -8.694 -1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.888 -8.008 0.410 1.00 0.00 H new ATOM 211 N ILE A 16 -8.466 -4.541 -0.217 1.00 0.00 N ATOM 212 CA ILE A 16 -8.332 -3.453 0.745 1.00 0.00 C ATOM 213 C ILE A 16 -8.131 -2.119 0.035 1.00 0.00 C ATOM 214 O ILE A 16 -7.797 -2.079 -1.150 1.00 0.00 O ATOM 215 CB ILE A 16 -7.153 -3.689 1.711 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.064 -5.165 2.105 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.296 -2.815 2.948 1.00 0.00 C ATOM 218 CD1 ILE A 16 -8.247 -5.647 2.918 1.00 0.00 C ATOM 0 H ILE A 16 -7.829 -4.482 -1.011 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.258 -3.425 1.319 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.230 -3.416 1.199 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.984 -5.770 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.151 -5.325 2.678 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.456 -2.994 3.619 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.308 -1.766 2.653 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.227 -3.058 3.460 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.116 -6.701 3.161 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.316 -5.068 3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -9.162 -5.519 2.340 1.00 0.00 H new ATOM 230 N SER A 17 -8.334 -1.028 0.766 1.00 0.00 N ATOM 231 CA SER A 17 -8.173 0.309 0.206 1.00 0.00 C ATOM 232 C SER A 17 -7.410 1.213 1.169 1.00 0.00 C ATOM 233 O SER A 17 -7.335 0.937 2.366 1.00 0.00 O ATOM 234 CB SER A 17 -9.539 0.920 -0.110 1.00 0.00 C ATOM 235 OG SER A 17 -9.440 1.885 -1.143 1.00 0.00 O ATOM 0 H SER A 17 -8.610 -1.043 1.748 1.00 0.00 H new ATOM 0 HA SER A 17 -7.599 0.223 -0.717 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.232 0.134 -0.408 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.950 1.384 0.787 1.00 0.00 H new ATOM 0 HG SER A 17 -9.496 1.439 -2.014 1.00 0.00 H new ATOM 241 N PHE A 18 -6.845 2.292 0.639 1.00 0.00 N ATOM 242 CA PHE A 18 -6.087 3.236 1.453 1.00 0.00 C ATOM 243 C PHE A 18 -6.504 4.672 1.154 1.00 0.00 C ATOM 244 O PHE A 18 -6.632 5.064 -0.004 1.00 0.00 O ATOM 245 CB PHE A 18 -4.588 3.066 1.203 1.00 0.00 C ATOM 246 CG PHE A 18 -4.136 1.633 1.218 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.089 0.920 2.405 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.760 0.999 0.045 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.673 -0.398 2.422 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.343 -0.319 0.055 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.301 -1.018 1.246 1.00 0.00 C ATOM 0 H PHE A 18 -6.897 2.535 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.301 3.026 2.501 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.336 3.508 0.239 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.036 3.621 1.962 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.381 1.400 3.328 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.793 1.541 -0.889 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.639 -0.942 3.354 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.051 -0.801 -0.866 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.977 -2.048 1.257 1.00 0.00 H new ATOM 261 N ASN A 19 -6.712 5.453 2.209 1.00 0.00 N ATOM 262 CA ASN A 19 -7.113 6.847 2.060 1.00 0.00 C ATOM 263 C ASN A 19 -5.982 7.675 1.458 1.00 0.00 C ATOM 264 O ASN A 19 -6.223 8.689 0.802 1.00 0.00 O ATOM 265 CB ASN A 19 -7.521 7.430 3.415 1.00 0.00 C ATOM 266 CG ASN A 19 -6.490 7.162 4.494 1.00 0.00 C ATOM 267 OD1 ASN A 19 -6.025 6.034 4.659 1.00 0.00 O ATOM 268 ND2 ASN A 19 -6.127 8.202 5.237 1.00 0.00 N ATOM 0 H ASN A 19 -6.610 5.144 3.176 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.968 6.884 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.667 8.506 3.315 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.478 7.005 3.717 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.437 8.083 5.979 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.538 9.120 5.066 1.00 0.00 H new ATOM 275 N TYR A 20 -4.747 7.237 1.683 1.00 0.00 N ATOM 276 CA TYR A 20 -3.580 7.937 1.161 1.00 0.00 C ATOM 277 C TYR A 20 -2.929 7.144 0.033 1.00 0.00 C ATOM 278 O TYR A 20 -2.668 5.949 0.171 1.00 0.00 O ATOM 279 CB TYR A 20 -2.564 8.181 2.278 1.00 0.00 C ATOM 280 CG TYR A 20 -3.115 8.988 3.432 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.913 10.103 3.208 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.836 8.634 4.746 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.417 10.842 4.260 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.338 9.368 5.804 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.127 10.471 5.556 1.00 0.00 C ATOM 286 OH TYR A 20 -4.629 11.204 6.607 1.00 0.00 O ATOM 0 H TYR A 20 -4.529 6.400 2.224 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.911 8.896 0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.211 7.220 2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.699 8.699 1.864 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.143 10.397 2.194 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.217 7.771 4.944 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.035 11.706 4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.113 9.079 6.820 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.332 10.809 7.453 1.00 0.00 H new ATOM 296 N VAL A 21 -2.669 7.816 -1.084 1.00 0.00 N ATOM 297 CA VAL A 21 -2.049 7.174 -2.235 1.00 0.00 C ATOM 298 C VAL A 21 -0.686 6.597 -1.869 1.00 0.00 C ATOM 299 O VAL A 21 -0.291 5.546 -2.372 1.00 0.00 O ATOM 300 CB VAL A 21 -1.881 8.158 -3.409 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.372 7.435 -4.647 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.193 8.871 -3.702 1.00 0.00 C ATOM 0 H VAL A 21 -2.879 8.806 -1.215 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.714 6.367 -2.544 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.142 8.907 -3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.260 8.148 -5.464 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.407 6.977 -4.430 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.084 6.661 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.054 9.561 -4.534 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.956 8.137 -3.963 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.511 9.426 -2.819 1.00 0.00 H new ATOM 312 N LYS A 22 0.027 7.290 -0.987 1.00 0.00 N ATOM 313 CA LYS A 22 1.346 6.842 -0.550 1.00 0.00 C ATOM 314 C LYS A 22 1.276 5.423 0.001 1.00 0.00 C ATOM 315 O LYS A 22 2.211 4.637 -0.157 1.00 0.00 O ATOM 316 CB LYS A 22 1.905 7.790 0.514 1.00 0.00 C ATOM 317 CG LYS A 22 1.937 9.244 0.076 1.00 0.00 C ATOM 318 CD LYS A 22 1.643 10.182 1.235 1.00 0.00 C ATOM 319 CE LYS A 22 2.688 10.056 2.332 1.00 0.00 C ATOM 320 NZ LYS A 22 3.723 11.123 2.238 1.00 0.00 N ATOM 0 H LYS A 22 -0.285 8.163 -0.561 1.00 0.00 H new ATOM 0 HA LYS A 22 2.012 6.848 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.302 7.705 1.418 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.916 7.475 0.774 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.916 9.477 -0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.205 9.403 -0.716 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.615 11.210 0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.657 9.960 1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.200 10.108 3.306 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.167 9.079 2.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.417 11.002 3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.206 11.058 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.270 12.055 2.326 1.00 0.00 H new ATOM 334 N THR A 23 0.158 5.102 0.640 1.00 0.00 N ATOM 335 CA THR A 23 -0.046 3.777 1.210 1.00 0.00 C ATOM 336 C THR A 23 -0.061 2.718 0.115 1.00 0.00 C ATOM 337 O THR A 23 0.634 1.707 0.204 1.00 0.00 O ATOM 338 CB THR A 23 -1.361 3.734 1.983 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.517 4.897 2.776 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.482 2.533 2.897 1.00 0.00 C ATOM 0 H THR A 23 -0.623 5.743 0.777 1.00 0.00 H new ATOM 0 HA THR A 23 0.779 3.567 1.891 1.00 0.00 H new ATOM 0 HB THR A 23 -2.139 3.669 1.222 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.367 4.850 3.262 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.440 2.565 3.415 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.420 1.619 2.307 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.673 2.549 3.628 1.00 0.00 H new ATOM 348 N TYR A 24 -0.859 2.963 -0.920 1.00 0.00 N ATOM 349 CA TYR A 24 -0.967 2.036 -2.038 1.00 0.00 C ATOM 350 C TYR A 24 0.392 1.819 -2.683 1.00 0.00 C ATOM 351 O TYR A 24 0.726 0.712 -3.106 1.00 0.00 O ATOM 352 CB TYR A 24 -1.954 2.569 -3.075 1.00 0.00 C ATOM 353 CG TYR A 24 -2.384 1.537 -4.094 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.286 0.536 -3.759 1.00 0.00 C ATOM 355 CD2 TYR A 24 -1.884 1.564 -5.389 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.679 -0.410 -4.688 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.272 0.624 -6.324 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.169 -0.361 -5.968 1.00 0.00 C ATOM 359 OH TYR A 24 -3.558 -1.300 -6.896 1.00 0.00 O ATOM 0 H TYR A 24 -1.440 3.797 -1.006 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.332 1.082 -1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.837 2.949 -2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.500 3.413 -3.595 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.687 0.496 -2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.180 2.333 -5.670 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.381 -1.183 -4.412 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.875 0.660 -7.328 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.108 -1.124 -7.748 1.00 0.00 H new ATOM 369 N LEU A 25 1.174 2.887 -2.748 1.00 0.00 N ATOM 370 CA LEU A 25 2.506 2.820 -3.333 1.00 0.00 C ATOM 371 C LEU A 25 3.394 1.893 -2.517 1.00 0.00 C ATOM 372 O LEU A 25 3.899 0.891 -3.022 1.00 0.00 O ATOM 373 CB LEU A 25 3.127 4.216 -3.414 1.00 0.00 C ATOM 374 CG LEU A 25 2.909 4.945 -4.742 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.698 4.272 -5.855 1.00 0.00 C ATOM 376 CD2 LEU A 25 1.428 4.991 -5.088 1.00 0.00 C ATOM 0 H LEU A 25 0.910 3.810 -2.403 1.00 0.00 H new ATOM 0 HA LEU A 25 2.420 2.421 -4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.717 4.827 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.199 4.131 -3.235 1.00 0.00 H new ATOM 0 HG LEU A 25 3.269 5.969 -4.637 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.531 4.803 -6.792 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.760 4.291 -5.611 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.369 3.238 -5.961 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.292 5.513 -6.035 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.043 3.975 -5.175 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.887 5.518 -4.302 1.00 0.00 H new ATOM 388 N ALA A 26 3.568 2.231 -1.248 1.00 0.00 N ATOM 389 CA ALA A 26 4.382 1.427 -0.350 1.00 0.00 C ATOM 390 C ALA A 26 3.818 0.017 -0.223 1.00 0.00 C ATOM 391 O ALA A 26 4.527 -0.915 0.156 1.00 0.00 O ATOM 392 CB ALA A 26 4.476 2.090 1.016 1.00 0.00 C ATOM 0 H ALA A 26 3.155 3.058 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 26 5.385 1.354 -0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.088 1.476 1.677 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.930 3.075 0.912 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.477 2.194 1.440 1.00 0.00 H new ATOM 398 N HIS A 27 2.537 -0.131 -0.547 1.00 0.00 N ATOM 399 CA HIS A 27 1.872 -1.425 -0.475 1.00 0.00 C ATOM 400 C HIS A 27 2.366 -2.346 -1.583 1.00 0.00 C ATOM 401 O HIS A 27 2.937 -3.403 -1.316 1.00 0.00 O ATOM 402 CB HIS A 27 0.355 -1.243 -0.576 1.00 0.00 C ATOM 403 CG HIS A 27 -0.412 -2.530 -0.555 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.971 -3.073 0.580 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.715 -3.384 -1.566 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.583 -4.214 0.232 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.457 -4.447 -1.060 1.00 0.00 N ATOM 0 H HIS A 27 1.939 0.632 -0.863 1.00 0.00 H new ATOM 0 HA HIS A 27 2.111 -1.883 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.018 -0.617 0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.123 -0.708 -1.497 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.927 -2.677 1.519 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.426 -3.258 -2.599 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.110 -4.858 0.920 1.00 0.00 H new ATOM 415 N LYS A 28 2.151 -1.937 -2.828 1.00 0.00 N ATOM 416 CA LYS A 28 2.584 -2.730 -3.972 1.00 0.00 C ATOM 417 C LYS A 28 4.105 -2.864 -3.996 1.00 0.00 C ATOM 418 O LYS A 28 4.648 -3.757 -4.647 1.00 0.00 O ATOM 419 CB LYS A 28 2.092 -2.098 -5.276 1.00 0.00 C ATOM 420 CG LYS A 28 0.803 -2.708 -5.799 1.00 0.00 C ATOM 421 CD LYS A 28 -0.416 -2.090 -5.133 1.00 0.00 C ATOM 422 CE LYS A 28 -1.603 -3.038 -5.156 1.00 0.00 C ATOM 423 NZ LYS A 28 -2.026 -3.366 -6.546 1.00 0.00 N ATOM 0 H LYS A 28 1.681 -1.065 -3.070 1.00 0.00 H new ATOM 0 HA LYS A 28 2.151 -3.726 -3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.941 -1.030 -5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.867 -2.201 -6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.742 -2.563 -6.878 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.810 -3.783 -5.622 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.176 -1.830 -4.102 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -0.679 -1.163 -5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.344 -3.956 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.438 -2.587 -4.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.406 -4.334 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.761 -2.697 -6.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.207 -3.297 -7.184 1.00 0.00 H new ATOM 437 N GLN A 29 4.786 -1.973 -3.282 1.00 0.00 N ATOM 438 CA GLN A 29 6.242 -1.994 -3.223 1.00 0.00 C ATOM 439 C GLN A 29 6.744 -3.290 -2.594 1.00 0.00 C ATOM 440 O GLN A 29 7.391 -4.101 -3.257 1.00 0.00 O ATOM 441 CB GLN A 29 6.758 -0.794 -2.426 1.00 0.00 C ATOM 442 CG GLN A 29 6.994 0.444 -3.275 1.00 0.00 C ATOM 443 CD GLN A 29 7.933 0.183 -4.437 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.115 -0.099 -4.243 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.409 0.279 -5.654 1.00 0.00 N ATOM 0 H GLN A 29 4.352 -1.228 -2.737 1.00 0.00 H new ATOM 0 HA GLN A 29 6.622 -1.936 -4.243 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.041 -0.555 -1.641 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.690 -1.070 -1.933 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.039 0.805 -3.658 1.00 0.00 H new ATOM 0 HG3 GLN A 29 7.407 1.236 -2.650 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.423 0.515 -5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.992 0.116 -6.475 1.00 0.00 H new ATOM 454 N PHE A 30 6.452 -3.476 -1.310 1.00 0.00 N ATOM 455 CA PHE A 30 6.888 -4.672 -0.597 1.00 0.00 C ATOM 456 C PHE A 30 5.912 -5.066 0.510 1.00 0.00 C ATOM 457 O PHE A 30 6.267 -5.818 1.417 1.00 0.00 O ATOM 458 CB PHE A 30 8.270 -4.449 0.009 1.00 0.00 C ATOM 459 CG PHE A 30 8.556 -3.016 0.366 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.907 -2.411 1.429 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.475 -2.277 -0.362 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.168 -1.095 1.761 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.740 -0.961 -0.036 1.00 0.00 C ATOM 464 CZ PHE A 30 9.085 -0.369 1.026 1.00 0.00 C ATOM 0 H PHE A 30 5.918 -2.817 -0.744 1.00 0.00 H new ATOM 0 HA PHE A 30 6.924 -5.484 -1.323 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.366 -5.062 0.905 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.025 -4.795 -0.697 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.188 -2.974 2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.990 -2.735 -1.194 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.656 -0.635 2.593 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.459 -0.396 -0.611 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.289 0.660 1.282 1.00 0.00 H new ATOM 474 N TYR A 31 4.689 -4.558 0.438 1.00 0.00 N ATOM 475 CA TYR A 31 3.679 -4.867 1.444 1.00 0.00 C ATOM 476 C TYR A 31 2.608 -5.795 0.877 1.00 0.00 C ATOM 477 O TYR A 31 1.948 -6.522 1.620 1.00 0.00 O ATOM 478 CB TYR A 31 3.037 -3.581 1.967 1.00 0.00 C ATOM 479 CG TYR A 31 2.990 -3.497 3.475 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.132 -3.705 4.238 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.803 -3.210 4.138 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.093 -3.630 5.617 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.756 -3.132 5.517 1.00 0.00 C ATOM 484 CZ TYR A 31 2.903 -3.343 6.252 1.00 0.00 C ATOM 485 OH TYR A 31 2.861 -3.266 7.625 1.00 0.00 O ATOM 0 H TYR A 31 4.372 -3.933 -0.303 1.00 0.00 H new ATOM 0 HA TYR A 31 4.172 -5.378 2.271 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.591 -2.725 1.581 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.022 -3.506 1.576 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.066 -3.929 3.745 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.902 -3.045 3.566 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.990 -3.795 6.195 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.825 -2.907 6.016 1.00 0.00 H new ATOM 0 HH TYR A 31 1.948 -3.055 7.913 1.00 0.00 H new ATOM 495 N CYS A 32 2.443 -5.765 -0.440 1.00 0.00 N ATOM 496 CA CYS A 32 1.454 -6.602 -1.104 1.00 0.00 C ATOM 497 C CYS A 32 1.916 -8.054 -1.159 1.00 0.00 C ATOM 498 O CYS A 32 2.939 -8.367 -1.771 1.00 0.00 O ATOM 499 CB CYS A 32 1.190 -6.083 -2.518 1.00 0.00 C ATOM 500 SG CYS A 32 -0.271 -6.820 -3.320 1.00 0.00 S ATOM 0 H CYS A 32 2.982 -5.169 -1.069 1.00 0.00 H new ATOM 0 HA CYS A 32 0.530 -6.559 -0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.063 -5.001 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.067 -6.278 -3.135 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.193 -7.034 -2.429 1.00 0.00 H new