USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 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 126:sc= 0.3 USER MOD Set 1.2: A 24 ASN : amide:sc= 0.728 K(o=1.5,f=-2.6) USER MOD Set 1.3: A 27 LYS NZ :NH3+ 157:sc= 0.449 (180deg=0) USER MOD Set 2.1: A 12 CYS SG : rot 123:sc= 2.73 USER MOD Set 2.2: A 15 CYS SG : rot -40:sc= 2.37 USER MOD Set 2.3: A 17 LYS NZ :NH3+ 137:sc= 1.3 (180deg=-0.213) USER MOD Set 2.4: A 19 TYR OH : rot -107:sc= 0.25 USER MOD Set 2.5: A 28 HIS : no HE2:sc= 0.844 K(o=7.9,f=0.98) USER MOD Set 2.6: A 33 HIS : no HD1:sc= 0.442 K(o=7.9,f=1.1) USER MOD Single : A 11 HIS : no HE2:sc= 0.793 K(o=0.79,f=-2.6!) 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 32 MET CE :methyl 172:sc= 0 (180deg=-0.0538) USER MOD ----------------------------------------------------------------- ATOM 126 N HIS A 11 -0.753 -4.225 -1.130 1.00 0.00 N ATOM 127 CA HIS A 11 0.400 -4.643 -0.329 1.00 0.00 C ATOM 128 C HIS A 11 1.673 -3.851 -0.665 1.00 0.00 C ATOM 129 O HIS A 11 1.849 -3.372 -1.790 1.00 0.00 O ATOM 130 CB HIS A 11 0.628 -6.158 -0.453 1.00 0.00 C ATOM 131 CG HIS A 11 1.100 -6.606 -1.817 1.00 0.00 C ATOM 132 ND1 HIS A 11 2.397 -6.574 -2.283 1.00 0.00 N ATOM 133 CD2 HIS A 11 0.322 -7.109 -2.827 1.00 0.00 C ATOM 134 CE1 HIS A 11 2.401 -7.041 -3.543 1.00 0.00 C ATOM 135 NE2 HIS A 11 1.156 -7.385 -3.919 1.00 0.00 N ATOM 0 HA HIS A 11 0.167 -4.416 0.711 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.362 -6.465 0.292 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.302 -6.674 -0.216 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.212 -6.252 -1.762 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.746 -7.265 -2.788 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.279 -7.128 -4.166 1.00 0.00 H new ATOM 143 N CYS A 12 2.575 -3.746 0.314 1.00 0.00 N ATOM 144 CA CYS A 12 3.912 -3.184 0.163 1.00 0.00 C ATOM 145 C CYS A 12 4.754 -3.983 -0.851 1.00 0.00 C ATOM 146 O CYS A 12 4.613 -5.203 -0.994 1.00 0.00 O ATOM 147 CB CYS A 12 4.545 -3.114 1.557 1.00 0.00 C ATOM 148 SG CYS A 12 6.169 -2.309 1.468 1.00 0.00 S ATOM 0 H CYS A 12 2.384 -4.062 1.265 1.00 0.00 H new ATOM 0 HA CYS A 12 3.862 -2.178 -0.253 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.893 -2.561 2.233 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.651 -4.118 1.967 1.00 0.00 H new ATOM 0 HG CYS A 12 6.186 -1.278 2.259 1.00 0.00 H new ATOM 153 N ARG A 13 5.650 -3.275 -1.544 1.00 0.00 N ATOM 154 CA ARG A 13 6.637 -3.826 -2.488 1.00 0.00 C ATOM 155 C ARG A 13 7.950 -4.225 -1.797 1.00 0.00 C ATOM 156 O ARG A 13 8.664 -5.091 -2.296 1.00 0.00 O ATOM 157 CB ARG A 13 6.852 -2.770 -3.591 1.00 0.00 C ATOM 158 CG ARG A 13 7.802 -3.214 -4.717 1.00 0.00 C ATOM 159 CD ARG A 13 7.938 -2.147 -5.812 1.00 0.00 C ATOM 160 NE ARG A 13 6.687 -1.965 -6.578 1.00 0.00 N ATOM 161 CZ ARG A 13 6.456 -1.051 -7.506 1.00 0.00 C ATOM 162 NH1 ARG A 13 7.357 -0.179 -7.861 1.00 0.00 N ATOM 163 NH2 ARG A 13 5.301 -0.999 -8.105 1.00 0.00 N ATOM 0 H ARG A 13 5.713 -2.260 -1.462 1.00 0.00 H new ATOM 0 HA ARG A 13 6.262 -4.752 -2.923 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.886 -2.515 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.247 -1.862 -3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.785 -3.430 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.433 -4.140 -5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.224 -1.198 -5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 13 8.741 -2.429 -6.493 1.00 0.00 H new ATOM 0 HE ARG A 13 5.924 -2.610 -6.370 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.276 -0.187 -7.419 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.143 0.511 -8.581 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.569 -1.665 -7.859 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.129 -0.292 -8.820 1.00 0.00 H new ATOM 177 N PHE A 14 8.246 -3.627 -0.639 1.00 0.00 N ATOM 178 CA PHE A 14 9.554 -3.704 0.028 1.00 0.00 C ATOM 179 C PHE A 14 9.552 -4.519 1.334 1.00 0.00 C ATOM 180 O PHE A 14 10.578 -5.112 1.676 1.00 0.00 O ATOM 181 CB PHE A 14 10.049 -2.270 0.269 1.00 0.00 C ATOM 182 CG PHE A 14 10.023 -1.376 -0.961 1.00 0.00 C ATOM 183 CD1 PHE A 14 11.061 -1.446 -1.909 1.00 0.00 C ATOM 184 CD2 PHE A 14 8.946 -0.491 -1.172 1.00 0.00 C ATOM 185 CE1 PHE A 14 11.026 -0.635 -3.058 1.00 0.00 C ATOM 186 CE2 PHE A 14 8.913 0.322 -2.320 1.00 0.00 C ATOM 187 CZ PHE A 14 9.953 0.252 -3.262 1.00 0.00 C ATOM 0 H PHE A 14 7.569 -3.063 -0.126 1.00 0.00 H new ATOM 0 HA PHE A 14 10.232 -4.248 -0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 14 9.436 -1.814 1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 14 11.069 -2.311 0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 14 11.887 -2.124 -1.754 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.144 -0.437 -0.451 1.00 0.00 H new ATOM 0 HE1 PHE A 14 11.823 -0.693 -3.784 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.087 1.000 -2.477 1.00 0.00 H new ATOM 0 HZ PHE A 14 9.929 0.878 -4.142 1.00 0.00 H new ATOM 197 N CYS A 15 8.415 -4.576 2.045 1.00 0.00 N ATOM 198 CA CYS A 15 8.232 -5.358 3.281 1.00 0.00 C ATOM 199 C CYS A 15 6.941 -6.218 3.315 1.00 0.00 C ATOM 200 O CYS A 15 6.637 -6.864 4.322 1.00 0.00 O ATOM 201 CB CYS A 15 8.440 -4.443 4.501 1.00 0.00 C ATOM 202 SG CYS A 15 7.055 -3.302 4.769 1.00 0.00 S ATOM 0 H CYS A 15 7.575 -4.067 1.770 1.00 0.00 H new ATOM 0 HA CYS A 15 9.004 -6.127 3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.576 -5.057 5.391 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.357 -3.869 4.367 1.00 0.00 H new ATOM 0 HG CYS A 15 6.631 -2.858 3.623 1.00 0.00 H new ATOM 207 N LYS A 16 6.213 -6.263 2.186 1.00 0.00 N ATOM 208 CA LYS A 16 5.077 -7.157 1.864 1.00 0.00 C ATOM 209 C LYS A 16 3.843 -7.106 2.790 1.00 0.00 C ATOM 210 O LYS A 16 2.962 -7.962 2.678 1.00 0.00 O ATOM 211 CB LYS A 16 5.586 -8.598 1.617 1.00 0.00 C ATOM 212 CG LYS A 16 6.813 -8.738 0.694 1.00 0.00 C ATOM 213 CD LYS A 16 6.613 -8.134 -0.708 1.00 0.00 C ATOM 214 CE LYS A 16 7.852 -8.292 -1.603 1.00 0.00 C ATOM 215 NZ LYS A 16 8.094 -9.705 -2.003 1.00 0.00 N ATOM 0 H LYS A 16 6.415 -5.629 1.413 1.00 0.00 H new ATOM 0 HA LYS A 16 4.662 -6.745 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.830 -9.045 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.769 -9.182 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.668 -8.256 1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.059 -9.795 0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.760 -8.614 -1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.371 -7.075 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.730 -7.681 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.727 -7.913 -1.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.941 -9.755 -2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.239 -10.287 -1.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.272 -10.062 -2.531 1.00 0.00 H new ATOM 229 N LYS A 17 3.732 -6.101 3.669 1.00 0.00 N ATOM 230 CA LYS A 17 2.555 -5.874 4.535 1.00 0.00 C ATOM 231 C LYS A 17 1.317 -5.465 3.731 1.00 0.00 C ATOM 232 O LYS A 17 1.438 -4.795 2.707 1.00 0.00 O ATOM 233 CB LYS A 17 2.857 -4.797 5.586 1.00 0.00 C ATOM 234 CG LYS A 17 3.990 -5.201 6.541 1.00 0.00 C ATOM 235 CD LYS A 17 4.416 -4.018 7.424 1.00 0.00 C ATOM 236 CE LYS A 17 5.631 -4.342 8.304 1.00 0.00 C ATOM 237 NZ LYS A 17 6.824 -4.711 7.495 1.00 0.00 N ATOM 0 H LYS A 17 4.468 -5.408 3.805 1.00 0.00 H new ATOM 0 HA LYS A 17 2.341 -6.821 5.030 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.126 -3.869 5.082 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.955 -4.596 6.164 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.662 -6.029 7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.845 -5.556 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.650 -3.163 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.580 -3.725 8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.868 -3.479 8.926 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.382 -5.162 8.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.667 -4.246 7.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.954 -5.743 7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.686 -4.402 6.512 1.00 0.00 H new ATOM 251 N LYS A 18 0.131 -5.835 4.217 1.00 0.00 N ATOM 252 CA LYS A 18 -1.183 -5.549 3.606 1.00 0.00 C ATOM 253 C LYS A 18 -1.796 -4.243 4.129 1.00 0.00 C ATOM 254 O LYS A 18 -1.601 -3.897 5.296 1.00 0.00 O ATOM 255 CB LYS A 18 -2.115 -6.738 3.877 1.00 0.00 C ATOM 256 CG LYS A 18 -1.701 -7.990 3.082 1.00 0.00 C ATOM 257 CD LYS A 18 -2.625 -9.192 3.327 1.00 0.00 C ATOM 258 CE LYS A 18 -2.524 -9.715 4.767 1.00 0.00 C ATOM 259 NZ LYS A 18 -3.362 -10.926 4.974 1.00 0.00 N ATOM 0 H LYS A 18 0.048 -6.365 5.084 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.048 -5.414 2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.109 -6.967 4.943 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.137 -6.464 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.698 -7.753 2.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.681 -8.263 3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.655 -8.905 3.118 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.370 -9.992 2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.484 -9.949 4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.836 -8.934 5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.268 -11.249 5.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.357 -10.697 4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.048 -11.680 4.330 1.00 0.00 H new ATOM 273 N TYR A 19 -2.572 -3.551 3.287 1.00 0.00 N ATOM 274 CA TYR A 19 -3.205 -2.259 3.604 1.00 0.00 C ATOM 275 C TYR A 19 -4.678 -2.157 3.173 1.00 0.00 C ATOM 276 O TYR A 19 -5.126 -2.792 2.215 1.00 0.00 O ATOM 277 CB TYR A 19 -2.352 -1.112 3.035 1.00 0.00 C ATOM 278 CG TYR A 19 -1.131 -0.849 3.894 1.00 0.00 C ATOM 279 CD1 TYR A 19 -1.283 -0.126 5.093 1.00 0.00 C ATOM 280 CD2 TYR A 19 0.116 -1.424 3.570 1.00 0.00 C ATOM 281 CE1 TYR A 19 -0.207 -0.015 5.992 1.00 0.00 C ATOM 282 CE2 TYR A 19 1.198 -1.308 4.464 1.00 0.00 C ATOM 283 CZ TYR A 19 1.029 -0.625 5.690 1.00 0.00 C ATOM 284 OH TYR A 19 2.035 -0.571 6.602 1.00 0.00 O ATOM 0 H TYR A 19 -2.784 -3.878 2.344 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.238 -2.177 4.690 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.038 -1.359 2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.955 -0.206 2.971 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.228 0.344 5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.241 -1.953 2.637 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.327 0.537 6.913 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.155 -1.740 4.213 1.00 0.00 H new ATOM 0 HH TYR A 19 2.723 0.054 6.293 1.00 0.00 H new ATOM 294 N SER A 20 -5.441 -1.327 3.888 1.00 0.00 N ATOM 295 CA SER A 20 -6.893 -1.150 3.719 1.00 0.00 C ATOM 296 C SER A 20 -7.294 -0.276 2.522 1.00 0.00 C ATOM 297 O SER A 20 -8.409 -0.403 2.012 1.00 0.00 O ATOM 298 CB SER A 20 -7.465 -0.548 5.007 1.00 0.00 C ATOM 299 OG SER A 20 -6.770 0.643 5.365 1.00 0.00 O ATOM 0 H SER A 20 -5.056 -0.738 4.626 1.00 0.00 H new ATOM 0 HA SER A 20 -7.306 -2.138 3.513 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.524 -0.329 4.871 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.391 -1.274 5.817 1.00 0.00 H new ATOM 0 HG SER A 20 -7.412 1.375 5.479 1.00 0.00 H new ATOM 305 N ASP A 21 -6.399 0.600 2.056 1.00 0.00 N ATOM 306 CA ASP A 21 -6.629 1.549 0.961 1.00 0.00 C ATOM 307 C ASP A 21 -5.306 1.922 0.269 1.00 0.00 C ATOM 308 O ASP A 21 -4.241 1.900 0.895 1.00 0.00 O ATOM 309 CB ASP A 21 -7.323 2.801 1.526 1.00 0.00 C ATOM 310 CG ASP A 21 -7.799 3.737 0.408 1.00 0.00 C ATOM 311 OD1 ASP A 21 -8.934 3.558 -0.095 1.00 0.00 O ATOM 312 OD2 ASP A 21 -7.017 4.629 0.012 1.00 0.00 O ATOM 0 H ASP A 21 -5.459 0.671 2.445 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.269 1.086 0.210 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -8.174 2.501 2.137 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.634 3.336 2.180 1.00 0.00 H new ATOM 317 N VAL A 22 -5.355 2.300 -1.015 1.00 0.00 N ATOM 318 CA VAL A 22 -4.167 2.719 -1.784 1.00 0.00 C ATOM 319 C VAL A 22 -3.460 3.920 -1.161 1.00 0.00 C ATOM 320 O VAL A 22 -2.232 3.992 -1.196 1.00 0.00 O ATOM 321 CB VAL A 22 -4.535 3.012 -3.251 1.00 0.00 C ATOM 322 CG1 VAL A 22 -5.338 4.301 -3.472 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.297 3.026 -4.153 1.00 0.00 C ATOM 0 H VAL A 22 -6.220 2.325 -1.555 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.467 1.884 -1.756 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.191 2.186 -3.526 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.549 4.421 -4.535 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.276 4.244 -2.920 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.760 5.155 -3.118 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.597 3.236 -5.180 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.607 3.798 -3.812 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.805 2.054 -4.110 1.00 0.00 H new ATOM 333 N LYS A 23 -4.202 4.838 -0.531 1.00 0.00 N ATOM 334 CA LYS A 23 -3.606 6.019 0.094 1.00 0.00 C ATOM 335 C LYS A 23 -2.827 5.651 1.360 1.00 0.00 C ATOM 336 O LYS A 23 -1.767 6.218 1.609 1.00 0.00 O ATOM 337 CB LYS A 23 -4.674 7.091 0.377 1.00 0.00 C ATOM 338 CG LYS A 23 -5.311 7.637 -0.915 1.00 0.00 C ATOM 339 CD LYS A 23 -6.433 8.652 -0.650 1.00 0.00 C ATOM 340 CE LYS A 23 -5.922 9.935 0.020 1.00 0.00 C ATOM 341 NZ LYS A 23 -7.015 10.926 0.205 1.00 0.00 N ATOM 0 H LYS A 23 -5.217 4.783 -0.442 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.891 6.443 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.452 6.667 1.012 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.222 7.913 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.539 8.108 -1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.711 6.806 -1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.917 8.907 -1.593 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.191 8.193 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.483 9.691 0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.131 10.374 -0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.635 11.781 0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.417 11.176 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.758 10.515 0.805 1.00 0.00 H new ATOM 355 N ASN A 24 -3.296 4.650 2.114 1.00 0.00 N ATOM 356 CA ASN A 24 -2.581 4.091 3.267 1.00 0.00 C ATOM 357 C ASN A 24 -1.319 3.320 2.836 1.00 0.00 C ATOM 358 O ASN A 24 -0.275 3.455 3.475 1.00 0.00 O ATOM 359 CB ASN A 24 -3.542 3.225 4.107 1.00 0.00 C ATOM 360 CG ASN A 24 -4.558 4.036 4.901 1.00 0.00 C ATOM 361 OD1 ASN A 24 -4.347 5.193 5.250 1.00 0.00 O ATOM 362 ND2 ASN A 24 -5.683 3.456 5.247 1.00 0.00 N ATOM 0 H ASN A 24 -4.194 4.200 1.938 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.231 4.911 3.894 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -4.073 2.541 3.446 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.959 2.614 4.796 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.371 3.967 5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.870 2.494 4.963 1.00 0.00 H new ATOM 369 N LEU A 25 -1.374 2.593 1.712 1.00 0.00 N ATOM 370 CA LEU A 25 -0.199 1.958 1.106 1.00 0.00 C ATOM 371 C LEU A 25 0.851 2.995 0.659 1.00 0.00 C ATOM 372 O LEU A 25 2.027 2.869 0.998 1.00 0.00 O ATOM 373 CB LEU A 25 -0.665 1.061 -0.057 1.00 0.00 C ATOM 374 CG LEU A 25 0.480 0.443 -0.880 1.00 0.00 C ATOM 375 CD1 LEU A 25 1.389 -0.435 -0.024 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.081 -0.412 -2.013 1.00 0.00 C ATOM 0 H LEU A 25 -2.239 2.429 1.197 1.00 0.00 H new ATOM 0 HA LEU A 25 0.300 1.340 1.852 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.283 0.258 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -1.298 1.648 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 25 1.063 1.273 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.183 -0.851 -0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.828 0.164 0.773 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.806 -1.247 0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.741 -0.842 -2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.691 -1.213 -1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.694 0.208 -2.667 1.00 0.00 H new ATOM 388 N ILE A 26 0.446 4.047 -0.057 1.00 0.00 N ATOM 389 CA ILE A 26 1.362 5.104 -0.521 1.00 0.00 C ATOM 390 C ILE A 26 1.955 5.877 0.670 1.00 0.00 C ATOM 391 O ILE A 26 3.161 6.120 0.698 1.00 0.00 O ATOM 392 CB ILE A 26 0.657 6.011 -1.556 1.00 0.00 C ATOM 393 CG1 ILE A 26 0.415 5.211 -2.858 1.00 0.00 C ATOM 394 CG2 ILE A 26 1.490 7.271 -1.861 1.00 0.00 C ATOM 395 CD1 ILE A 26 -0.515 5.904 -3.861 1.00 0.00 C ATOM 0 H ILE A 26 -0.525 4.194 -0.334 1.00 0.00 H new ATOM 0 HA ILE A 26 2.209 4.649 -1.034 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.295 6.335 -1.136 1.00 0.00 H new ATOM 0 HG12 ILE A 26 1.375 5.024 -3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.007 4.239 -2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.965 7.886 -2.592 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.635 7.842 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.460 6.978 -2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.631 5.276 -4.744 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.490 6.066 -3.401 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.087 6.863 -4.152 1.00 0.00 H new ATOM 407 N LYS A 27 1.151 6.183 1.696 1.00 0.00 N ATOM 408 CA LYS A 27 1.603 6.788 2.964 1.00 0.00 C ATOM 409 C LYS A 27 2.654 5.926 3.675 1.00 0.00 C ATOM 410 O LYS A 27 3.673 6.458 4.111 1.00 0.00 O ATOM 411 CB LYS A 27 0.360 7.047 3.829 1.00 0.00 C ATOM 412 CG LYS A 27 0.643 7.625 5.226 1.00 0.00 C ATOM 413 CD LYS A 27 -0.645 8.072 5.945 1.00 0.00 C ATOM 414 CE LYS A 27 -1.693 6.950 6.015 1.00 0.00 C ATOM 415 NZ LYS A 27 -2.949 7.383 6.677 1.00 0.00 N ATOM 0 H LYS A 27 0.145 6.015 1.671 1.00 0.00 H new ATOM 0 HA LYS A 27 2.109 7.733 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.297 7.734 3.296 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.184 6.110 3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.153 6.875 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.320 8.475 5.135 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.399 8.400 6.955 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.069 8.931 5.425 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.919 6.605 5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.275 6.101 6.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.732 6.771 6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.839 7.313 7.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.157 8.368 6.417 1.00 0.00 H new ATOM 429 N HIS A 28 2.467 4.603 3.725 1.00 0.00 N ATOM 430 CA HIS A 28 3.467 3.664 4.247 1.00 0.00 C ATOM 431 C HIS A 28 4.780 3.701 3.443 1.00 0.00 C ATOM 432 O HIS A 28 5.860 3.821 4.024 1.00 0.00 O ATOM 433 CB HIS A 28 2.874 2.247 4.269 1.00 0.00 C ATOM 434 CG HIS A 28 3.909 1.179 4.513 1.00 0.00 C ATOM 435 ND1 HIS A 28 4.528 0.917 5.710 1.00 0.00 N ATOM 436 CD2 HIS A 28 4.458 0.343 3.578 1.00 0.00 C ATOM 437 CE1 HIS A 28 5.411 -0.071 5.522 1.00 0.00 C ATOM 438 NE2 HIS A 28 5.416 -0.465 4.227 1.00 0.00 N ATOM 0 H HIS A 28 1.612 4.150 3.402 1.00 0.00 H new ATOM 0 HA HIS A 28 3.720 3.968 5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.111 2.190 5.046 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.376 2.053 3.319 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.346 1.394 6.593 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.203 0.308 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.033 -0.495 6.296 1.00 0.00 H new ATOM 446 N ILE A 29 4.703 3.648 2.108 1.00 0.00 N ATOM 447 CA ILE A 29 5.885 3.674 1.229 1.00 0.00 C ATOM 448 C ILE A 29 6.650 5.001 1.375 1.00 0.00 C ATOM 449 O ILE A 29 7.874 4.987 1.505 1.00 0.00 O ATOM 450 CB ILE A 29 5.473 3.375 -0.232 1.00 0.00 C ATOM 451 CG1 ILE A 29 4.923 1.935 -0.380 1.00 0.00 C ATOM 452 CG2 ILE A 29 6.656 3.561 -1.199 1.00 0.00 C ATOM 453 CD1 ILE A 29 4.133 1.718 -1.678 1.00 0.00 C ATOM 0 H ILE A 29 3.819 3.586 1.603 1.00 0.00 H new ATOM 0 HA ILE A 29 6.575 2.887 1.534 1.00 0.00 H new ATOM 0 HB ILE A 29 4.688 4.087 -0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.754 1.231 -0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.280 1.710 0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.332 3.343 -2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.012 4.590 -1.144 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.463 2.882 -0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.776 0.689 -1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.282 2.399 -1.704 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.779 1.912 -2.534 1.00 0.00 H new ATOM 465 N ARG A 30 5.949 6.140 1.438 1.00 0.00 N ATOM 466 CA ARG A 30 6.548 7.475 1.636 1.00 0.00 C ATOM 467 C ARG A 30 7.132 7.692 3.040 1.00 0.00 C ATOM 468 O ARG A 30 7.994 8.553 3.207 1.00 0.00 O ATOM 469 CB ARG A 30 5.510 8.559 1.302 1.00 0.00 C ATOM 470 CG ARG A 30 5.214 8.625 -0.208 1.00 0.00 C ATOM 471 CD ARG A 30 4.119 9.650 -0.535 1.00 0.00 C ATOM 472 NE ARG A 30 4.534 11.039 -0.240 1.00 0.00 N ATOM 473 CZ ARG A 30 5.247 11.845 -1.008 1.00 0.00 C ATOM 474 NH1 ARG A 30 5.692 11.483 -2.180 1.00 0.00 N ATOM 475 NH2 ARG A 30 5.532 13.051 -0.609 1.00 0.00 N ATOM 0 H ARG A 30 4.933 6.165 1.352 1.00 0.00 H new ATOM 0 HA ARG A 30 7.396 7.545 0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.586 8.357 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.874 9.528 1.643 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.126 8.885 -0.745 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.906 7.641 -0.560 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.855 9.570 -1.589 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.222 9.413 0.037 1.00 0.00 H new ATOM 0 HE ARG A 30 4.236 11.418 0.659 1.00 0.00 H new ATOM 0 HH11 ARG A 30 5.493 10.548 -2.534 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.239 12.136 -2.742 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.205 13.378 0.300 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.082 13.669 -1.205 1.00 0.00 H new ATOM 489 N ASP A 31 6.699 6.919 4.038 1.00 0.00 N ATOM 490 CA ASP A 31 7.215 6.984 5.412 1.00 0.00 C ATOM 491 C ASP A 31 8.412 6.044 5.663 1.00 0.00 C ATOM 492 O ASP A 31 9.348 6.426 6.370 1.00 0.00 O ATOM 493 CB ASP A 31 6.069 6.697 6.391 1.00 0.00 C ATOM 494 CG ASP A 31 6.498 6.907 7.854 1.00 0.00 C ATOM 495 OD1 ASP A 31 6.692 8.076 8.265 1.00 0.00 O ATOM 496 OD2 ASP A 31 6.616 5.908 8.603 1.00 0.00 O ATOM 0 H ASP A 31 5.968 6.218 3.915 1.00 0.00 H new ATOM 0 HA ASP A 31 7.601 7.991 5.573 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.225 7.348 6.163 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.725 5.671 6.257 1.00 0.00 H new ATOM 501 N MET A 32 8.402 4.832 5.089 1.00 0.00 N ATOM 502 CA MET A 32 9.385 3.772 5.387 1.00 0.00 C ATOM 503 C MET A 32 10.346 3.410 4.239 1.00 0.00 C ATOM 504 O MET A 32 11.400 2.827 4.501 1.00 0.00 O ATOM 505 CB MET A 32 8.654 2.505 5.872 1.00 0.00 C ATOM 506 CG MET A 32 7.810 2.760 7.128 1.00 0.00 C ATOM 507 SD MET A 32 7.330 1.280 8.067 1.00 0.00 S ATOM 508 CE MET A 32 8.919 0.830 8.824 1.00 0.00 C ATOM 0 H MET A 32 7.706 4.554 4.397 1.00 0.00 H new ATOM 0 HA MET A 32 10.022 4.190 6.167 1.00 0.00 H new ATOM 0 HB2 MET A 32 8.011 2.133 5.075 1.00 0.00 H new ATOM 0 HB3 MET A 32 9.386 1.725 6.082 1.00 0.00 H new ATOM 0 HG2 MET A 32 8.367 3.423 7.790 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.905 3.291 6.834 1.00 0.00 H new ATOM 0 HE1 MET A 32 8.764 0.026 9.544 1.00 0.00 H new ATOM 0 HE2 MET A 32 9.609 0.496 8.049 1.00 0.00 H new ATOM 0 HE3 MET A 32 9.338 1.698 9.334 1.00 0.00 H new ATOM 518 N HIS A 33 10.009 3.729 2.982 1.00 0.00 N ATOM 519 CA HIS A 33 10.716 3.247 1.781 1.00 0.00 C ATOM 520 C HIS A 33 10.948 4.346 0.720 1.00 0.00 C ATOM 521 O HIS A 33 11.054 4.055 -0.477 1.00 0.00 O ATOM 522 CB HIS A 33 9.951 2.052 1.182 1.00 0.00 C ATOM 523 CG HIS A 33 9.519 0.985 2.159 1.00 0.00 C ATOM 524 ND1 HIS A 33 10.321 0.280 3.025 1.00 0.00 N ATOM 525 CD2 HIS A 33 8.245 0.520 2.318 1.00 0.00 C ATOM 526 CE1 HIS A 33 9.555 -0.591 3.700 1.00 0.00 C ATOM 527 NE2 HIS A 33 8.268 -0.500 3.293 1.00 0.00 N ATOM 0 H HIS A 33 9.223 4.341 2.764 1.00 0.00 H new ATOM 0 HA HIS A 33 11.711 2.931 2.096 1.00 0.00 H new ATOM 0 HB2 HIS A 33 9.065 2.432 0.674 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.580 1.588 0.422 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.371 0.872 1.789 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.915 -1.268 4.460 1.00 0.00 H new ATOM 0 HE2 HIS A 33 7.478 -1.054 3.623 1.00 0.00 H new