USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 20 SER OG : rot 180:sc= 0.169 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.173 K(o=0.34,f=-0.68) USER MOD Set 2.1: A 12 CYS SG : rot 129:sc= 2.86 USER MOD Set 2.2: A 15 CYS SG : rot -40:sc= 2.29 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 139:sc= 1.34 (180deg=-0.216) USER MOD Set 2.4: A 19 TYR OH : rot -134:sc= 0.511 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 1.17 K(o=8.5,f=1) USER MOD Set 2.6: A 33 HIS : no HD1:sc= 0.361 K(o=8.5,f=1.3) USER MOD Single : A 11 HIS : no HD1:sc= -0.0992 X(o=-0.099,f=-0.031) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 171:sc= 0 (180deg=-0.0491) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.644 -4.411 -1.242 1.00 0.00 N ATOM 127 CA HIS A 11 0.512 -4.908 -0.481 1.00 0.00 C ATOM 128 C HIS A 11 1.718 -3.969 -0.651 1.00 0.00 C ATOM 129 O HIS A 11 1.923 -3.404 -1.730 1.00 0.00 O ATOM 130 CB HIS A 11 0.928 -6.315 -0.947 1.00 0.00 C ATOM 131 CG HIS A 11 -0.040 -7.455 -0.739 1.00 0.00 C ATOM 132 ND1 HIS A 11 -1.364 -7.398 -0.364 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.253 -8.773 -0.953 1.00 0.00 C ATOM 134 CE1 HIS A 11 -1.863 -8.644 -0.382 1.00 0.00 C ATOM 135 NE2 HIS A 11 -0.913 -9.525 -0.746 1.00 0.00 N ATOM 0 HA HIS A 11 0.210 -4.947 0.566 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.152 -6.259 -2.012 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.858 -6.572 -0.439 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.218 -9.168 -1.234 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.883 -8.903 -0.139 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.019 -10.534 -0.850 1.00 0.00 H new ATOM 143 N CYS A 12 2.557 -3.859 0.383 1.00 0.00 N ATOM 144 CA CYS A 12 3.846 -3.178 0.308 1.00 0.00 C ATOM 145 C CYS A 12 4.799 -3.868 -0.689 1.00 0.00 C ATOM 146 O CYS A 12 4.947 -5.095 -0.700 1.00 0.00 O ATOM 147 CB CYS A 12 4.437 -3.085 1.716 1.00 0.00 C ATOM 148 SG CYS A 12 6.006 -2.181 1.619 1.00 0.00 S ATOM 0 H CYS A 12 2.355 -4.246 1.305 1.00 0.00 H new ATOM 0 HA CYS A 12 3.703 -2.168 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.745 -2.573 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.598 -4.082 2.126 1.00 0.00 H new ATOM 0 HG CYS A 12 6.013 -1.228 2.503 1.00 0.00 H new ATOM 153 N ARG A 13 5.475 -3.055 -1.507 1.00 0.00 N ATOM 154 CA ARG A 13 6.491 -3.486 -2.481 1.00 0.00 C ATOM 155 C ARG A 13 7.812 -3.902 -1.815 1.00 0.00 C ATOM 156 O ARG A 13 8.577 -4.667 -2.404 1.00 0.00 O ATOM 157 CB ARG A 13 6.677 -2.334 -3.490 1.00 0.00 C ATOM 158 CG ARG A 13 7.617 -2.667 -4.661 1.00 0.00 C ATOM 159 CD ARG A 13 7.731 -1.476 -5.621 1.00 0.00 C ATOM 160 NE ARG A 13 8.583 -1.795 -6.785 1.00 0.00 N ATOM 161 CZ ARG A 13 9.903 -1.793 -6.842 1.00 0.00 C ATOM 162 NH1 ARG A 13 10.649 -1.502 -5.812 1.00 0.00 N ATOM 163 NH2 ARG A 13 10.512 -2.091 -7.954 1.00 0.00 N ATOM 0 H ARG A 13 5.328 -2.046 -1.512 1.00 0.00 H new ATOM 0 HA ARG A 13 6.152 -4.385 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.702 -2.055 -3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.066 -1.463 -2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.604 -2.928 -4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.242 -3.539 -5.198 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.737 -1.189 -5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.145 -0.619 -5.090 1.00 0.00 H new ATOM 0 HE ARG A 13 8.095 -2.046 -7.645 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.216 -1.264 -4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.665 -1.512 -5.899 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.970 -2.327 -8.785 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.531 -2.088 -7.994 1.00 0.00 H new ATOM 177 N PHE A 14 8.073 -3.425 -0.594 1.00 0.00 N ATOM 178 CA PHE A 14 9.377 -3.537 0.078 1.00 0.00 C ATOM 179 C PHE A 14 9.372 -4.416 1.342 1.00 0.00 C ATOM 180 O PHE A 14 10.403 -5.019 1.651 1.00 0.00 O ATOM 181 CB PHE A 14 9.876 -2.121 0.398 1.00 0.00 C ATOM 182 CG PHE A 14 10.004 -1.198 -0.803 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.195 -1.173 -1.551 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.933 -0.356 -1.169 1.00 0.00 C ATOM 185 CE1 PHE A 14 11.321 -0.306 -2.653 1.00 0.00 C ATOM 186 CE2 PHE A 14 9.057 0.503 -2.277 1.00 0.00 C ATOM 187 CZ PHE A 14 10.252 0.532 -3.015 1.00 0.00 C ATOM 0 H PHE A 14 7.373 -2.941 -0.032 1.00 0.00 H new ATOM 0 HA PHE A 14 10.053 -4.049 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.194 -1.665 1.116 1.00 0.00 H new ATOM 0 HB3 PHE A 14 10.848 -2.196 0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 14 12.015 -1.821 -1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.016 -0.371 -0.598 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.240 -0.285 -3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.233 1.141 -2.560 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.349 1.198 -3.860 1.00 0.00 H new ATOM 197 N CYS A 15 8.239 -4.513 2.058 1.00 0.00 N ATOM 198 CA CYS A 15 8.091 -5.331 3.275 1.00 0.00 C ATOM 199 C CYS A 15 6.827 -6.232 3.310 1.00 0.00 C ATOM 200 O CYS A 15 6.525 -6.847 4.336 1.00 0.00 O ATOM 201 CB CYS A 15 8.316 -4.454 4.521 1.00 0.00 C ATOM 202 SG CYS A 15 6.945 -3.312 4.859 1.00 0.00 S ATOM 0 H CYS A 15 7.385 -4.017 1.803 1.00 0.00 H new ATOM 0 HA CYS A 15 8.878 -6.085 3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.464 -5.099 5.388 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.233 -3.880 4.391 1.00 0.00 H new ATOM 0 HG CYS A 15 6.504 -2.820 3.739 1.00 0.00 H new ATOM 207 N LYS A 16 6.127 -6.353 2.169 1.00 0.00 N ATOM 208 CA LYS A 16 5.029 -7.302 1.869 1.00 0.00 C ATOM 209 C LYS A 16 3.772 -7.249 2.763 1.00 0.00 C ATOM 210 O LYS A 16 2.889 -8.098 2.621 1.00 0.00 O ATOM 211 CB LYS A 16 5.593 -8.731 1.713 1.00 0.00 C ATOM 212 CG LYS A 16 6.682 -8.831 0.631 1.00 0.00 C ATOM 213 CD LYS A 16 7.169 -10.278 0.477 1.00 0.00 C ATOM 214 CE LYS A 16 8.257 -10.359 -0.601 1.00 0.00 C ATOM 215 NZ LYS A 16 8.758 -11.749 -0.770 1.00 0.00 N ATOM 0 H LYS A 16 6.324 -5.749 1.371 1.00 0.00 H new ATOM 0 HA LYS A 16 4.622 -6.952 0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.005 -9.060 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.779 -9.412 1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.289 -8.472 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.521 -8.187 0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.561 -10.641 1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.333 -10.924 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.858 -9.998 -1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 16 9.085 -9.703 -0.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.492 -11.766 -1.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.161 -12.084 0.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.972 -12.370 -1.050 1.00 0.00 H new ATOM 229 N LYS A 17 3.643 -6.254 3.650 1.00 0.00 N ATOM 230 CA LYS A 17 2.465 -6.056 4.518 1.00 0.00 C ATOM 231 C LYS A 17 1.215 -5.698 3.710 1.00 0.00 C ATOM 232 O LYS A 17 1.296 -4.926 2.754 1.00 0.00 O ATOM 233 CB LYS A 17 2.739 -4.952 5.551 1.00 0.00 C ATOM 234 CG LYS A 17 3.871 -5.326 6.520 1.00 0.00 C ATOM 235 CD LYS A 17 4.259 -4.135 7.409 1.00 0.00 C ATOM 236 CE LYS A 17 5.463 -4.442 8.312 1.00 0.00 C ATOM 237 NZ LYS A 17 6.676 -4.801 7.529 1.00 0.00 N ATOM 0 H LYS A 17 4.366 -5.548 3.790 1.00 0.00 H new ATOM 0 HA LYS A 17 2.281 -7.001 5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.998 -4.029 5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.829 -4.754 6.118 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.557 -6.162 7.145 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.741 -5.660 5.955 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.491 -3.276 6.779 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.407 -3.855 8.028 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.679 -3.574 8.935 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.211 -5.262 8.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.511 -4.352 7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.798 -5.834 7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.568 -4.468 6.550 1.00 0.00 H new ATOM 251 N LYS A 18 0.053 -6.208 4.128 1.00 0.00 N ATOM 252 CA LYS A 18 -1.267 -5.841 3.583 1.00 0.00 C ATOM 253 C LYS A 18 -1.696 -4.444 4.049 1.00 0.00 C ATOM 254 O LYS A 18 -1.388 -4.054 5.176 1.00 0.00 O ATOM 255 CB LYS A 18 -2.320 -6.875 4.011 1.00 0.00 C ATOM 256 CG LYS A 18 -2.058 -8.274 3.427 1.00 0.00 C ATOM 257 CD LYS A 18 -3.210 -9.258 3.685 1.00 0.00 C ATOM 258 CE LYS A 18 -4.480 -8.863 2.917 1.00 0.00 C ATOM 259 NZ LYS A 18 -5.577 -9.848 3.100 1.00 0.00 N ATOM 0 H LYS A 18 -0.003 -6.904 4.872 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.187 -5.828 2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.338 -6.939 5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.306 -6.534 3.695 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.894 -8.188 2.353 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.141 -8.676 3.858 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.904 -10.262 3.390 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.427 -9.292 4.753 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.815 -7.882 3.253 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.248 -8.774 1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.413 -9.540 2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.268 -10.779 2.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.818 -9.915 4.109 1.00 0.00 H new ATOM 273 N TYR A 19 -2.450 -3.726 3.211 1.00 0.00 N ATOM 274 CA TYR A 19 -2.989 -2.395 3.525 1.00 0.00 C ATOM 275 C TYR A 19 -4.482 -2.232 3.191 1.00 0.00 C ATOM 276 O TYR A 19 -5.028 -2.904 2.317 1.00 0.00 O ATOM 277 CB TYR A 19 -2.114 -1.307 2.878 1.00 0.00 C ATOM 278 CG TYR A 19 -1.071 -0.788 3.850 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.427 0.247 4.737 1.00 0.00 C ATOM 280 CD2 TYR A 19 0.192 -1.403 3.959 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.547 0.637 5.763 1.00 0.00 C ATOM 282 CE2 TYR A 19 1.077 -1.016 4.986 1.00 0.00 C ATOM 283 CZ TYR A 19 0.697 -0.014 5.908 1.00 0.00 C ATOM 284 OH TYR A 19 1.517 0.306 6.946 1.00 0.00 O ATOM 0 H TYR A 19 -2.708 -4.056 2.281 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.944 -2.277 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.621 -1.712 1.994 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.744 -0.483 2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.380 0.743 4.629 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.482 -2.170 3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.823 1.433 6.439 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.046 -1.485 5.068 1.00 0.00 H new ATOM 0 HH TYR A 19 2.433 0.421 6.616 1.00 0.00 H new ATOM 294 N SER A 20 -5.137 -1.327 3.928 1.00 0.00 N ATOM 295 CA SER A 20 -6.592 -1.112 3.940 1.00 0.00 C ATOM 296 C SER A 20 -7.114 -0.108 2.906 1.00 0.00 C ATOM 297 O SER A 20 -8.305 -0.118 2.585 1.00 0.00 O ATOM 298 CB SER A 20 -7.005 -0.659 5.345 1.00 0.00 C ATOM 299 OG SER A 20 -6.264 0.492 5.742 1.00 0.00 O ATOM 0 H SER A 20 -4.647 -0.695 4.561 1.00 0.00 H new ATOM 0 HA SER A 20 -7.042 -2.065 3.663 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.071 -0.434 5.361 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.839 -1.468 6.057 1.00 0.00 H new ATOM 0 HG SER A 20 -6.543 0.767 6.640 1.00 0.00 H new ATOM 305 N ASP A 21 -6.244 0.755 2.379 1.00 0.00 N ATOM 306 CA ASP A 21 -6.547 1.728 1.323 1.00 0.00 C ATOM 307 C ASP A 21 -5.279 2.028 0.505 1.00 0.00 C ATOM 308 O ASP A 21 -4.174 2.039 1.058 1.00 0.00 O ATOM 309 CB ASP A 21 -7.119 3.009 1.949 1.00 0.00 C ATOM 310 CG ASP A 21 -7.679 3.948 0.873 1.00 0.00 C ATOM 311 OD1 ASP A 21 -6.895 4.750 0.318 1.00 0.00 O ATOM 312 OD2 ASP A 21 -8.892 3.866 0.566 1.00 0.00 O ATOM 0 H ASP A 21 -5.272 0.799 2.686 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.294 1.313 0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.907 2.751 2.657 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.339 3.521 2.513 1.00 0.00 H new ATOM 317 N VAL A 22 -5.414 2.316 -0.795 1.00 0.00 N ATOM 318 CA VAL A 22 -4.272 2.641 -1.671 1.00 0.00 C ATOM 319 C VAL A 22 -3.501 3.869 -1.187 1.00 0.00 C ATOM 320 O VAL A 22 -2.275 3.900 -1.281 1.00 0.00 O ATOM 321 CB VAL A 22 -4.723 2.831 -3.130 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.546 4.097 -3.398 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.535 2.790 -4.099 1.00 0.00 C ATOM 0 H VAL A 22 -6.315 2.331 -1.273 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.594 1.789 -1.625 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.388 1.986 -3.307 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.815 4.139 -4.453 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.452 4.077 -2.793 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.956 4.976 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.893 2.928 -5.119 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.834 3.587 -3.850 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.032 1.826 -4.018 1.00 0.00 H new ATOM 333 N LYS A 23 -4.187 4.867 -0.616 1.00 0.00 N ATOM 334 CA LYS A 23 -3.530 6.084 -0.135 1.00 0.00 C ATOM 335 C LYS A 23 -2.771 5.828 1.169 1.00 0.00 C ATOM 336 O LYS A 23 -1.687 6.376 1.366 1.00 0.00 O ATOM 337 CB LYS A 23 -4.547 7.228 0.020 1.00 0.00 C ATOM 338 CG LYS A 23 -5.221 7.602 -1.310 1.00 0.00 C ATOM 339 CD LYS A 23 -6.222 8.747 -1.115 1.00 0.00 C ATOM 340 CE LYS A 23 -6.885 9.099 -2.451 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.869 10.203 -2.301 1.00 0.00 N ATOM 0 H LYS A 23 -5.197 4.853 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.796 6.389 -0.881 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.311 6.936 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.043 8.105 0.427 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.463 7.896 -2.036 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.734 6.732 -1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.981 8.457 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.712 9.622 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.120 9.388 -3.172 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.385 8.218 -2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.297 10.414 -3.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.612 9.917 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.387 11.051 -1.941 1.00 0.00 H new ATOM 355 N ASN A 24 -3.287 4.938 2.020 1.00 0.00 N ATOM 356 CA ASN A 24 -2.620 4.464 3.239 1.00 0.00 C ATOM 357 C ASN A 24 -1.366 3.631 2.898 1.00 0.00 C ATOM 358 O ASN A 24 -0.307 3.816 3.499 1.00 0.00 O ATOM 359 CB ASN A 24 -3.659 3.681 4.072 1.00 0.00 C ATOM 360 CG ASN A 24 -3.222 3.373 5.497 1.00 0.00 C ATOM 361 OD1 ASN A 24 -2.279 3.930 6.037 1.00 0.00 O ATOM 362 ND2 ASN A 24 -3.919 2.483 6.168 1.00 0.00 N ATOM 0 H ASN A 24 -4.204 4.515 1.878 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.256 5.303 3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.586 4.254 4.105 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.882 2.743 3.563 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.671 2.262 7.132 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.708 2.013 5.724 1.00 0.00 H new ATOM 369 N LEU A 25 -1.447 2.789 1.860 1.00 0.00 N ATOM 370 CA LEU A 25 -0.311 2.053 1.297 1.00 0.00 C ATOM 371 C LEU A 25 0.768 2.995 0.726 1.00 0.00 C ATOM 372 O LEU A 25 1.950 2.838 1.030 1.00 0.00 O ATOM 373 CB LEU A 25 -0.853 1.085 0.228 1.00 0.00 C ATOM 374 CG LEU A 25 0.213 0.297 -0.550 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.111 -0.541 0.357 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.482 -0.642 -1.535 1.00 0.00 C ATOM 0 H LEU A 25 -2.325 2.597 1.378 1.00 0.00 H new ATOM 0 HA LEU A 25 0.185 1.490 2.087 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.524 0.375 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.451 1.654 -0.484 1.00 0.00 H new ATOM 0 HG LEU A 25 0.841 1.027 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.843 -1.075 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.628 0.112 1.060 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.503 -1.259 0.908 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.267 -1.205 -2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.123 -1.333 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.087 -0.058 -2.229 1.00 0.00 H new ATOM 388 N ILE A 26 0.378 4.012 -0.049 1.00 0.00 N ATOM 389 CA ILE A 26 1.314 5.014 -0.586 1.00 0.00 C ATOM 390 C ILE A 26 1.954 5.830 0.549 1.00 0.00 C ATOM 391 O ILE A 26 3.165 6.053 0.526 1.00 0.00 O ATOM 392 CB ILE A 26 0.615 5.885 -1.657 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.355 5.032 -2.922 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.461 7.119 -2.027 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.621 5.670 -3.918 1.00 0.00 C ATOM 0 H ILE A 26 -0.592 4.167 -0.323 1.00 0.00 H new ATOM 0 HA ILE A 26 2.137 4.507 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.329 6.240 -1.243 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.304 4.850 -3.426 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.036 4.061 -2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.938 7.706 -2.782 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.621 7.730 -1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.423 6.795 -2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.749 5.010 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.585 5.827 -3.434 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.224 6.628 -4.254 1.00 0.00 H new ATOM 407 N LYS A 27 1.193 6.204 1.587 1.00 0.00 N ATOM 408 CA LYS A 27 1.719 6.873 2.790 1.00 0.00 C ATOM 409 C LYS A 27 2.748 6.005 3.525 1.00 0.00 C ATOM 410 O LYS A 27 3.811 6.509 3.880 1.00 0.00 O ATOM 411 CB LYS A 27 0.549 7.294 3.696 1.00 0.00 C ATOM 412 CG LYS A 27 1.011 8.142 4.891 1.00 0.00 C ATOM 413 CD LYS A 27 -0.184 8.612 5.731 1.00 0.00 C ATOM 414 CE LYS A 27 0.306 9.460 6.912 1.00 0.00 C ATOM 415 NZ LYS A 27 -0.826 9.942 7.748 1.00 0.00 N ATOM 0 H LYS A 27 0.185 6.050 1.618 1.00 0.00 H new ATOM 0 HA LYS A 27 2.257 7.771 2.487 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.175 7.860 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.037 6.404 4.062 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.690 7.559 5.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.570 9.007 4.533 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.867 9.195 5.113 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.742 7.751 6.098 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.987 8.871 7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.872 10.313 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.457 10.511 8.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.462 10.525 7.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.351 9.127 8.125 1.00 0.00 H new ATOM 429 N HIS A 28 2.494 4.704 3.678 1.00 0.00 N ATOM 430 CA HIS A 28 3.462 3.747 4.232 1.00 0.00 C ATOM 431 C HIS A 28 4.763 3.700 3.412 1.00 0.00 C ATOM 432 O HIS A 28 5.854 3.779 3.979 1.00 0.00 O ATOM 433 CB HIS A 28 2.814 2.357 4.321 1.00 0.00 C ATOM 434 CG HIS A 28 3.803 1.256 4.616 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.349 0.968 5.841 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.376 0.406 3.709 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.223 -0.034 5.692 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.294 -0.419 4.396 1.00 0.00 N ATOM 0 H HIS A 28 1.604 4.278 3.420 1.00 0.00 H new ATOM 0 HA HIS A 28 3.738 4.081 5.232 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.051 2.369 5.099 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.307 2.139 3.381 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.126 1.439 6.718 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.163 0.372 2.651 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.794 -0.475 6.496 1.00 0.00 H new ATOM 446 N ILE A 29 4.666 3.623 2.081 1.00 0.00 N ATOM 447 CA ILE A 29 5.835 3.597 1.186 1.00 0.00 C ATOM 448 C ILE A 29 6.632 4.910 1.283 1.00 0.00 C ATOM 449 O ILE A 29 7.853 4.873 1.423 1.00 0.00 O ATOM 450 CB ILE A 29 5.394 3.255 -0.257 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.838 1.811 -0.336 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.562 3.411 -1.248 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.010 1.542 -1.601 1.00 0.00 C ATOM 0 H ILE A 29 3.774 3.577 1.589 1.00 0.00 H new ATOM 0 HA ILE A 29 6.516 2.808 1.504 1.00 0.00 H new ATOM 0 HB ILE A 29 4.606 3.957 -0.531 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.670 1.107 -0.299 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.220 1.620 0.541 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.221 3.164 -2.254 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.920 4.440 -1.229 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.372 2.739 -0.964 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.653 0.512 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.158 2.221 -1.630 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.631 1.701 -2.483 1.00 0.00 H new ATOM 465 N ARG A 30 5.957 6.067 1.296 1.00 0.00 N ATOM 466 CA ARG A 30 6.595 7.390 1.431 1.00 0.00 C ATOM 467 C ARG A 30 7.184 7.658 2.824 1.00 0.00 C ATOM 468 O ARG A 30 8.079 8.492 2.946 1.00 0.00 O ATOM 469 CB ARG A 30 5.593 8.488 1.030 1.00 0.00 C ATOM 470 CG ARG A 30 5.300 8.471 -0.481 1.00 0.00 C ATOM 471 CD ARG A 30 4.260 9.522 -0.888 1.00 0.00 C ATOM 472 NE ARG A 30 4.778 10.901 -0.750 1.00 0.00 N ATOM 473 CZ ARG A 30 4.448 11.809 0.153 1.00 0.00 C ATOM 474 NH1 ARG A 30 3.567 11.584 1.087 1.00 0.00 N ATOM 475 NH2 ARG A 30 5.010 12.984 0.136 1.00 0.00 N ATOM 0 H ARG A 30 4.942 6.115 1.212 1.00 0.00 H new ATOM 0 HA ARG A 30 7.449 7.401 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.663 8.351 1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.990 9.463 1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.225 8.648 -1.029 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.944 7.482 -0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.957 9.351 -1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.369 9.407 -0.271 1.00 0.00 H new ATOM 0 HE ARG A 30 5.476 11.187 -1.436 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.102 10.678 1.142 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.343 12.314 1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.707 13.206 -0.575 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.753 13.682 0.834 1.00 0.00 H new ATOM 489 N ASP A 31 6.721 6.958 3.861 1.00 0.00 N ATOM 490 CA ASP A 31 7.223 7.085 5.237 1.00 0.00 C ATOM 491 C ASP A 31 8.379 6.119 5.565 1.00 0.00 C ATOM 492 O ASP A 31 9.341 6.524 6.222 1.00 0.00 O ATOM 493 CB ASP A 31 6.053 6.900 6.214 1.00 0.00 C ATOM 494 CG ASP A 31 6.478 7.165 7.668 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.697 8.348 8.027 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.570 6.199 8.461 1.00 0.00 O ATOM 0 H ASP A 31 5.971 6.272 3.770 1.00 0.00 H new ATOM 0 HA ASP A 31 7.647 8.084 5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.242 7.576 5.943 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.664 5.885 6.128 1.00 0.00 H new ATOM 501 N MET A 32 8.311 4.861 5.105 1.00 0.00 N ATOM 502 CA MET A 32 9.265 3.797 5.475 1.00 0.00 C ATOM 503 C MET A 32 10.252 3.398 4.362 1.00 0.00 C ATOM 504 O MET A 32 11.297 2.816 4.659 1.00 0.00 O ATOM 505 CB MET A 32 8.504 2.552 5.966 1.00 0.00 C ATOM 506 CG MET A 32 7.604 2.846 7.174 1.00 0.00 C ATOM 507 SD MET A 32 7.134 1.403 8.172 1.00 0.00 S ATOM 508 CE MET A 32 8.703 1.051 9.016 1.00 0.00 C ATOM 0 H MET A 32 7.586 4.547 4.459 1.00 0.00 H new ATOM 0 HA MET A 32 9.875 4.220 6.273 1.00 0.00 H new ATOM 0 HB2 MET A 32 7.895 2.159 5.152 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.220 1.775 6.232 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.114 3.561 7.819 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.695 3.331 6.818 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.541 0.294 9.784 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.431 0.684 8.293 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.080 1.963 9.479 1.00 0.00 H new ATOM 518 N HIS A 33 9.938 3.687 3.095 1.00 0.00 N ATOM 519 CA HIS A 33 10.662 3.197 1.909 1.00 0.00 C ATOM 520 C HIS A 33 10.903 4.322 0.877 1.00 0.00 C ATOM 521 O HIS A 33 10.815 4.115 -0.337 1.00 0.00 O ATOM 522 CB HIS A 33 9.906 1.998 1.304 1.00 0.00 C ATOM 523 CG HIS A 33 9.444 0.956 2.296 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.227 0.246 3.180 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.158 0.533 2.475 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.437 -0.584 3.878 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.150 -0.462 3.476 1.00 0.00 N ATOM 0 H HIS A 33 9.149 4.287 2.855 1.00 0.00 H new ATOM 0 HA HIS A 33 11.652 2.858 2.215 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.036 2.373 0.765 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.552 1.516 0.570 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.293 0.898 1.941 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.780 -1.255 4.652 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.343 -0.981 3.824 1.00 0.00 H new