USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 203 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 12 CYS SG : rot -142:sc= -0.558 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -1.32 USER MOD Set 1.3: A 28 HIS : +bothHN:sc= -5.62! C(o=-14!,f=-18!) USER MOD Set 1.4: A 32 ASN :FLIP amide:sc= -4.26! C(o=-17!,f=-14!) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -1.91! C(o=-14!,f=-16!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -130:sc= 0.708 (180deg=-0.138) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -101:sc= 0.0531 USER MOD Single : A 26 LYS NZ :NH3+ 146:sc= -0.607 (180deg=-2.06!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.32) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N TYR A 10 -2.282 -7.314 -2.698 1.00 0.00 N ATOM 102 CA TYR A 10 -1.152 -6.539 -3.197 1.00 0.00 C ATOM 103 C TYR A 10 0.082 -6.751 -2.325 1.00 0.00 C ATOM 104 O TYR A 10 0.040 -6.553 -1.111 1.00 0.00 O ATOM 105 CB TYR A 10 -1.508 -5.052 -3.243 1.00 0.00 C ATOM 106 CG TYR A 10 -2.514 -4.703 -4.316 1.00 0.00 C ATOM 107 CD1 TYR A 10 -3.733 -5.365 -4.394 1.00 0.00 C ATOM 108 CD2 TYR A 10 -2.246 -3.712 -5.252 1.00 0.00 C ATOM 109 CE1 TYR A 10 -4.656 -5.050 -5.373 1.00 0.00 C ATOM 110 CE2 TYR A 10 -3.163 -3.390 -6.234 1.00 0.00 C ATOM 111 CZ TYR A 10 -4.366 -4.061 -6.290 1.00 0.00 C ATOM 112 OH TYR A 10 -5.282 -3.744 -7.267 1.00 0.00 O ATOM 0 HA TYR A 10 -0.925 -6.883 -4.206 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.905 -4.752 -2.273 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.599 -4.474 -3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.963 -6.139 -3.677 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.305 -3.184 -5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.599 -5.575 -5.420 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.939 -2.617 -6.954 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.924 -3.027 -7.831 1.00 0.00 H new ATOM 122 N SER A 11 1.181 -7.155 -2.955 1.00 0.00 N ATOM 123 CA SER A 11 2.427 -7.398 -2.238 1.00 0.00 C ATOM 124 C SER A 11 3.399 -6.239 -2.431 1.00 0.00 C ATOM 125 O SER A 11 3.585 -5.747 -3.545 1.00 0.00 O ATOM 126 CB SER A 11 3.069 -8.702 -2.717 1.00 0.00 C ATOM 127 OG SER A 11 3.938 -9.234 -1.731 1.00 0.00 O ATOM 0 H SER A 11 1.233 -7.321 -3.960 1.00 0.00 H new ATOM 0 HA SER A 11 2.196 -7.483 -1.176 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.292 -9.429 -2.952 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.625 -8.521 -3.637 1.00 0.00 H new ATOM 0 HG SER A 11 4.335 -10.068 -2.060 1.00 0.00 H new ATOM 133 N CYS A 12 4.019 -5.806 -1.338 1.00 0.00 N ATOM 134 CA CYS A 12 4.972 -4.704 -1.384 1.00 0.00 C ATOM 135 C CYS A 12 6.303 -5.161 -1.975 1.00 0.00 C ATOM 136 O CYS A 12 6.971 -6.051 -1.450 1.00 0.00 O ATOM 137 CB CYS A 12 5.194 -4.135 0.019 1.00 0.00 C ATOM 138 SG CYS A 12 5.749 -2.401 0.039 1.00 0.00 S ATOM 0 H CYS A 12 3.878 -6.202 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 12 4.558 -3.925 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.264 -4.214 0.583 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.933 -4.748 0.535 1.00 0.00 H new ATOM 0 HG CYS A 12 6.619 -2.235 0.991 1.00 0.00 H new ATOM 143 N PRO A 13 6.697 -4.536 -3.095 1.00 0.00 N ATOM 144 CA PRO A 13 7.951 -4.861 -3.782 1.00 0.00 C ATOM 145 C PRO A 13 9.177 -4.422 -2.989 1.00 0.00 C ATOM 146 O PRO A 13 10.312 -4.613 -3.425 1.00 0.00 O ATOM 147 CB PRO A 13 7.851 -4.073 -5.091 1.00 0.00 C ATOM 148 CG PRO A 13 6.935 -2.940 -4.783 1.00 0.00 C ATOM 149 CD PRO A 13 5.950 -3.466 -3.776 1.00 0.00 C ATOM 0 HA PRO A 13 8.073 -5.935 -3.922 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.829 -3.715 -5.413 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.457 -4.693 -5.897 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.487 -2.090 -4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.426 -2.594 -5.683 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.635 -2.690 -3.079 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.049 -3.848 -4.257 1.00 0.00 H new ATOM 157 N VAL A 14 8.941 -3.834 -1.820 1.00 0.00 N ATOM 158 CA VAL A 14 10.027 -3.370 -0.965 1.00 0.00 C ATOM 159 C VAL A 14 10.259 -4.329 0.197 1.00 0.00 C ATOM 160 O VAL A 14 11.395 -4.710 0.484 1.00 0.00 O ATOM 161 CB VAL A 14 9.739 -1.964 -0.406 1.00 0.00 C ATOM 162 CG1 VAL A 14 10.976 -1.395 0.272 1.00 0.00 C ATOM 163 CG2 VAL A 14 9.254 -1.040 -1.512 1.00 0.00 C ATOM 0 H VAL A 14 8.008 -3.668 -1.444 1.00 0.00 H new ATOM 0 HA VAL A 14 10.923 -3.330 -1.584 1.00 0.00 H new ATOM 0 HB VAL A 14 8.949 -2.044 0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 14 10.753 -0.401 0.661 1.00 0.00 H new ATOM 0 HG12 VAL A 14 11.274 -2.047 1.093 1.00 0.00 H new ATOM 0 HG13 VAL A 14 11.789 -1.328 -0.451 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.055 -0.051 -1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 14 10.020 -0.964 -2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.339 -1.442 -1.947 1.00 0.00 H new ATOM 173 N CYS A 15 9.177 -4.718 0.862 1.00 0.00 N ATOM 174 CA CYS A 15 9.261 -5.633 1.993 1.00 0.00 C ATOM 175 C CYS A 15 8.414 -6.879 1.750 1.00 0.00 C ATOM 176 O CYS A 15 7.983 -7.542 2.692 1.00 0.00 O ATOM 177 CB CYS A 15 8.805 -4.936 3.276 1.00 0.00 C ATOM 178 SG CYS A 15 7.129 -4.228 3.182 1.00 0.00 S ATOM 0 H CYS A 15 8.230 -4.413 0.637 1.00 0.00 H new ATOM 0 HA CYS A 15 10.302 -5.938 2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.840 -5.651 4.098 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.511 -4.141 3.515 1.00 0.00 H new ATOM 0 HG CYS A 15 6.833 -3.662 4.314 1.00 0.00 H new ATOM 183 N GLU A 16 8.180 -7.190 0.478 1.00 0.00 N ATOM 184 CA GLU A 16 7.384 -8.355 0.111 1.00 0.00 C ATOM 185 C GLU A 16 6.263 -8.587 1.120 1.00 0.00 C ATOM 186 O GLU A 16 6.009 -9.719 1.534 1.00 0.00 O ATOM 187 CB GLU A 16 8.271 -9.599 0.023 1.00 0.00 C ATOM 188 CG GLU A 16 7.706 -10.686 -0.876 1.00 0.00 C ATOM 189 CD GLU A 16 8.785 -11.566 -1.476 1.00 0.00 C ATOM 190 OE1 GLU A 16 9.885 -11.641 -0.889 1.00 0.00 O ATOM 191 OE2 GLU A 16 8.529 -12.180 -2.533 1.00 0.00 O ATOM 0 H GLU A 16 8.530 -6.652 -0.314 1.00 0.00 H new ATOM 0 HA GLU A 16 6.938 -8.166 -0.865 1.00 0.00 H new ATOM 0 HB2 GLU A 16 9.255 -9.308 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.414 -10.005 1.024 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.016 -11.304 -0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.130 -10.225 -1.679 1.00 0.00 H new ATOM 198 N LYS A 17 5.595 -7.508 1.512 1.00 0.00 N ATOM 199 CA LYS A 17 4.500 -7.592 2.471 1.00 0.00 C ATOM 200 C LYS A 17 3.153 -7.425 1.775 1.00 0.00 C ATOM 201 O LYS A 17 2.912 -6.424 1.101 1.00 0.00 O ATOM 202 CB LYS A 17 4.662 -6.524 3.555 1.00 0.00 C ATOM 203 CG LYS A 17 4.033 -6.905 4.884 1.00 0.00 C ATOM 204 CD LYS A 17 4.586 -6.067 6.024 1.00 0.00 C ATOM 205 CE LYS A 17 3.767 -4.803 6.234 1.00 0.00 C ATOM 206 NZ LYS A 17 2.472 -5.087 6.913 1.00 0.00 N ATOM 0 H LYS A 17 5.793 -6.564 1.180 1.00 0.00 H new ATOM 0 HA LYS A 17 4.530 -8.578 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.724 -6.331 3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.216 -5.593 3.205 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.952 -6.775 4.827 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.217 -7.960 5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.590 -6.656 6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.621 -5.800 5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.341 -4.093 6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.576 -4.330 5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.697 -4.642 6.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.319 -6.115 6.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.495 -4.703 7.879 1.00 0.00 H new ATOM 220 N SER A 18 2.278 -8.412 1.945 1.00 0.00 N ATOM 221 CA SER A 18 0.956 -8.375 1.331 1.00 0.00 C ATOM 222 C SER A 18 -0.046 -7.672 2.241 1.00 0.00 C ATOM 223 O SER A 18 0.158 -7.577 3.452 1.00 0.00 O ATOM 224 CB SER A 18 0.475 -9.794 1.022 1.00 0.00 C ATOM 225 OG SER A 18 0.342 -10.557 2.208 1.00 0.00 O ATOM 0 H SER A 18 2.461 -9.246 2.503 1.00 0.00 H new ATOM 0 HA SER A 18 1.030 -7.813 0.400 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.483 -9.752 0.504 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.180 -10.282 0.349 1.00 0.00 H new ATOM 0 HG SER A 18 0.032 -11.459 1.984 1.00 0.00 H new ATOM 231 N PHE A 19 -1.130 -7.182 1.650 1.00 0.00 N ATOM 232 CA PHE A 19 -2.165 -6.486 2.406 1.00 0.00 C ATOM 233 C PHE A 19 -3.556 -6.918 1.948 1.00 0.00 C ATOM 234 O PHE A 19 -3.856 -6.916 0.755 1.00 0.00 O ATOM 235 CB PHE A 19 -2.011 -4.972 2.249 1.00 0.00 C ATOM 236 CG PHE A 19 -0.879 -4.398 3.052 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.435 -4.598 2.662 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.129 -3.659 4.197 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.479 -4.071 3.399 1.00 0.00 C ATOM 240 CE2 PHE A 19 -0.090 -3.130 4.938 1.00 0.00 C ATOM 241 CZ PHE A 19 1.216 -3.336 4.538 1.00 0.00 C ATOM 0 H PHE A 19 -1.315 -7.254 0.649 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.050 -6.748 3.458 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.854 -4.738 1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.940 -4.487 2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.646 -5.172 1.772 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.148 -3.495 4.514 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.499 -4.234 3.084 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.299 -2.556 5.829 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.030 -2.923 5.115 1.00 0.00 H new ATOM 251 N SER A 20 -4.400 -7.287 2.907 1.00 0.00 N ATOM 252 CA SER A 20 -5.757 -7.725 2.603 1.00 0.00 C ATOM 253 C SER A 20 -6.444 -6.747 1.654 1.00 0.00 C ATOM 254 O SER A 20 -7.148 -7.154 0.731 1.00 0.00 O ATOM 255 CB SER A 20 -6.571 -7.861 3.891 1.00 0.00 C ATOM 256 OG SER A 20 -7.635 -8.783 3.726 1.00 0.00 O ATOM 0 H SER A 20 -4.168 -7.291 3.900 1.00 0.00 H new ATOM 0 HA SER A 20 -5.698 -8.697 2.114 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.922 -8.191 4.702 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.970 -6.888 4.178 1.00 0.00 H new ATOM 0 HG SER A 20 -8.472 -8.294 3.583 1.00 0.00 H new ATOM 262 N GLU A 21 -6.233 -5.456 1.890 1.00 0.00 N ATOM 263 CA GLU A 21 -6.832 -4.420 1.057 1.00 0.00 C ATOM 264 C GLU A 21 -5.785 -3.775 0.154 1.00 0.00 C ATOM 265 O GLU A 21 -4.585 -3.987 0.327 1.00 0.00 O ATOM 266 CB GLU A 21 -7.496 -3.353 1.930 1.00 0.00 C ATOM 267 CG GLU A 21 -8.731 -3.849 2.663 1.00 0.00 C ATOM 268 CD GLU A 21 -8.420 -4.965 3.641 1.00 0.00 C ATOM 269 OE1 GLU A 21 -7.627 -4.730 4.577 1.00 0.00 O ATOM 270 OE2 GLU A 21 -8.968 -6.074 3.471 1.00 0.00 O ATOM 0 H GLU A 21 -5.652 -5.103 2.651 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.590 -4.888 0.429 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.772 -2.990 2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.771 -2.504 1.305 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -9.189 -3.018 3.200 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.463 -4.201 1.936 1.00 0.00 H new ATOM 277 N ASP A 22 -6.249 -2.987 -0.810 1.00 0.00 N ATOM 278 CA ASP A 22 -5.354 -2.310 -1.741 1.00 0.00 C ATOM 279 C ASP A 22 -5.059 -0.888 -1.275 1.00 0.00 C ATOM 280 O ASP A 22 -3.997 -0.337 -1.564 1.00 0.00 O ATOM 281 CB ASP A 22 -5.966 -2.284 -3.143 1.00 0.00 C ATOM 282 CG ASP A 22 -5.219 -1.358 -4.083 1.00 0.00 C ATOM 283 OD1 ASP A 22 -3.971 -1.356 -4.046 1.00 0.00 O ATOM 284 OD2 ASP A 22 -5.883 -0.635 -4.856 1.00 0.00 O ATOM 0 H ASP A 22 -7.240 -2.801 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.416 -2.864 -1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.966 -3.293 -3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -7.007 -1.967 -3.076 1.00 0.00 H new ATOM 289 N ARG A 23 -6.007 -0.299 -0.553 1.00 0.00 N ATOM 290 CA ARG A 23 -5.850 1.060 -0.049 1.00 0.00 C ATOM 291 C ARG A 23 -4.779 1.116 1.037 1.00 0.00 C ATOM 292 O ARG A 23 -4.127 2.144 1.228 1.00 0.00 O ATOM 293 CB ARG A 23 -7.179 1.578 0.504 1.00 0.00 C ATOM 294 CG ARG A 23 -7.689 0.792 1.701 1.00 0.00 C ATOM 295 CD ARG A 23 -9.144 1.116 2.002 1.00 0.00 C ATOM 296 NE ARG A 23 -9.312 2.485 2.482 1.00 0.00 N ATOM 297 CZ ARG A 23 -10.484 3.108 2.530 1.00 0.00 C ATOM 298 NH1 ARG A 23 -11.585 2.488 2.130 1.00 0.00 N ATOM 299 NH2 ARG A 23 -10.556 4.354 2.980 1.00 0.00 N ATOM 0 H ARG A 23 -6.892 -0.742 -0.304 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.537 1.695 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.061 2.623 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.929 1.547 -0.287 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.586 -0.276 1.507 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.077 1.018 2.574 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.741 0.972 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.523 0.420 2.751 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.484 2.990 2.798 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.534 1.530 1.784 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.484 2.969 2.168 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.711 4.834 3.289 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.456 4.832 3.017 1.00 0.00 H new ATOM 313 N LEU A 24 -4.602 0.006 1.744 1.00 0.00 N ATOM 314 CA LEU A 24 -3.610 -0.071 2.811 1.00 0.00 C ATOM 315 C LEU A 24 -2.196 -0.081 2.240 1.00 0.00 C ATOM 316 O LEU A 24 -1.410 0.834 2.487 1.00 0.00 O ATOM 317 CB LEU A 24 -3.839 -1.324 3.658 1.00 0.00 C ATOM 318 CG LEU A 24 -4.874 -1.199 4.777 1.00 0.00 C ATOM 319 CD1 LEU A 24 -5.130 -2.552 5.421 1.00 0.00 C ATOM 320 CD2 LEU A 24 -4.413 -0.189 5.818 1.00 0.00 C ATOM 0 H LEU A 24 -5.132 -0.853 1.598 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.721 0.811 3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.145 -2.134 2.996 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.887 -1.617 4.102 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.809 -0.844 4.344 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.869 -2.443 6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.504 -3.248 4.670 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.201 -2.937 5.841 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.161 -0.112 6.607 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.465 -0.515 6.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.282 0.785 5.347 1.00 0.00 H new ATOM 332 N ILE A 25 -1.880 -1.119 1.474 1.00 0.00 N ATOM 333 CA ILE A 25 -0.562 -1.246 0.865 1.00 0.00 C ATOM 334 C ILE A 25 -0.080 0.092 0.315 1.00 0.00 C ATOM 335 O ILE A 25 1.105 0.419 0.394 1.00 0.00 O ATOM 336 CB ILE A 25 -0.564 -2.285 -0.272 1.00 0.00 C ATOM 337 CG1 ILE A 25 0.784 -2.284 -0.996 1.00 0.00 C ATOM 338 CG2 ILE A 25 -1.696 -2.000 -1.248 1.00 0.00 C ATOM 339 CD1 ILE A 25 1.916 -2.846 -0.165 1.00 0.00 C ATOM 0 H ILE A 25 -2.519 -1.885 1.260 1.00 0.00 H new ATOM 0 HA ILE A 25 0.117 -1.580 1.649 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.722 -3.273 0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.695 -2.865 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.030 -1.263 -1.287 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.684 -2.743 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.650 -2.047 -0.723 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -1.566 -1.006 -1.676 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.841 -2.814 -0.741 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.032 -2.251 0.741 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.692 -3.878 0.105 1.00 0.00 H new ATOM 351 N LYS A 26 -1.006 0.864 -0.243 1.00 0.00 N ATOM 352 CA LYS A 26 -0.678 2.170 -0.804 1.00 0.00 C ATOM 353 C LYS A 26 -0.208 3.128 0.285 1.00 0.00 C ATOM 354 O LYS A 26 0.766 3.859 0.104 1.00 0.00 O ATOM 355 CB LYS A 26 -1.893 2.757 -1.526 1.00 0.00 C ATOM 356 CG LYS A 26 -2.297 1.981 -2.767 1.00 0.00 C ATOM 357 CD LYS A 26 -1.401 2.314 -3.949 1.00 0.00 C ATOM 358 CE LYS A 26 -1.891 3.549 -4.689 1.00 0.00 C ATOM 359 NZ LYS A 26 -1.425 4.806 -4.039 1.00 0.00 N ATOM 0 H LYS A 26 -1.990 0.608 -0.319 1.00 0.00 H new ATOM 0 HA LYS A 26 0.133 2.037 -1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.736 2.786 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.675 3.787 -1.807 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.247 0.912 -2.561 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.333 2.209 -3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.382 2.479 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.370 1.467 -4.634 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.536 3.520 -5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.980 3.542 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.249 5.528 -4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.155 5.148 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.546 4.621 -3.515 1.00 0.00 H new ATOM 373 N SER A 27 -0.905 3.118 1.417 1.00 0.00 N ATOM 374 CA SER A 27 -0.559 3.988 2.535 1.00 0.00 C ATOM 375 C SER A 27 0.707 3.500 3.232 1.00 0.00 C ATOM 376 O SER A 27 1.545 4.299 3.653 1.00 0.00 O ATOM 377 CB SER A 27 -1.714 4.051 3.536 1.00 0.00 C ATOM 378 OG SER A 27 -2.699 4.981 3.121 1.00 0.00 O ATOM 0 H SER A 27 -1.712 2.517 1.584 1.00 0.00 H new ATOM 0 HA SER A 27 -0.374 4.987 2.141 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.163 3.063 3.640 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.334 4.333 4.518 1.00 0.00 H new ATOM 0 HG SER A 27 -3.427 5.001 3.777 1.00 0.00 H new ATOM 384 N HIS A 28 0.840 2.183 3.351 1.00 0.00 N ATOM 385 CA HIS A 28 2.004 1.587 3.997 1.00 0.00 C ATOM 386 C HIS A 28 3.296 2.086 3.355 1.00 0.00 C ATOM 387 O HIS A 28 4.137 2.689 4.021 1.00 0.00 O ATOM 388 CB HIS A 28 1.935 0.062 3.913 1.00 0.00 C ATOM 389 CG HIS A 28 3.279 -0.599 3.906 1.00 0.00 C ATOM 390 ND1 HIS A 28 3.945 -0.963 5.057 1.00 0.00 N ATOM 391 CD2 HIS A 28 4.081 -0.963 2.878 1.00 0.00 C ATOM 392 CE1 HIS A 28 5.099 -1.521 4.738 1.00 0.00 C ATOM 393 NE2 HIS A 28 5.206 -1.533 3.421 1.00 0.00 N ATOM 0 H HIS A 28 0.156 1.508 3.009 1.00 0.00 H new ATOM 0 HA HIS A 28 2.000 1.886 5.045 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.359 -0.314 4.758 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.396 -0.220 3.009 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.600 -0.823 6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.874 -0.830 1.826 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.831 -1.902 5.435 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.996 -1.905 2.894 1.00 0.00 H new ATOM 401 N ILE A 29 3.445 1.829 2.060 1.00 0.00 N ATOM 402 CA ILE A 29 4.633 2.252 1.330 1.00 0.00 C ATOM 403 C ILE A 29 5.003 3.692 1.669 1.00 0.00 C ATOM 404 O ILE A 29 6.172 4.009 1.891 1.00 0.00 O ATOM 405 CB ILE A 29 4.432 2.130 -0.192 1.00 0.00 C ATOM 406 CG1 ILE A 29 4.180 0.672 -0.580 1.00 0.00 C ATOM 407 CG2 ILE A 29 5.643 2.679 -0.932 1.00 0.00 C ATOM 408 CD1 ILE A 29 3.546 0.510 -1.944 1.00 0.00 C ATOM 0 H ILE A 29 2.758 1.330 1.495 1.00 0.00 H new ATOM 0 HA ILE A 29 5.443 1.590 1.635 1.00 0.00 H new ATOM 0 HB ILE A 29 3.559 2.718 -0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.126 0.131 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.535 0.212 0.168 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.486 2.586 -2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 29 5.781 3.729 -0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.531 2.116 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 29 3.397 -0.549 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 29 2.584 1.022 -1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.200 0.940 -2.703 1.00 0.00 H new ATOM 420 N LYS A 30 3.999 4.561 1.709 1.00 0.00 N ATOM 421 CA LYS A 30 4.216 5.968 2.025 1.00 0.00 C ATOM 422 C LYS A 30 4.896 6.123 3.381 1.00 0.00 C ATOM 423 O LYS A 30 6.006 6.649 3.474 1.00 0.00 O ATOM 424 CB LYS A 30 2.885 6.724 2.021 1.00 0.00 C ATOM 425 CG LYS A 30 3.034 8.216 1.779 1.00 0.00 C ATOM 426 CD LYS A 30 1.848 8.991 2.329 1.00 0.00 C ATOM 427 CE LYS A 30 0.696 9.024 1.336 1.00 0.00 C ATOM 428 NZ LYS A 30 -0.181 7.827 1.466 1.00 0.00 N ATOM 0 H LYS A 30 3.026 4.316 1.526 1.00 0.00 H new ATOM 0 HA LYS A 30 4.869 6.389 1.261 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.239 6.302 1.251 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.385 6.568 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.951 8.572 2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.129 8.404 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.514 8.534 3.261 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.155 10.010 2.565 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.105 9.926 1.494 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.092 9.076 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.259 7.352 0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.229 7.170 2.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.126 8.122 1.785 1.00 0.00 H new ATOM 442 N THR A 31 4.225 5.660 4.431 1.00 0.00 N ATOM 443 CA THR A 31 4.765 5.747 5.782 1.00 0.00 C ATOM 444 C THR A 31 6.009 4.879 5.934 1.00 0.00 C ATOM 445 O THR A 31 7.098 5.381 6.210 1.00 0.00 O ATOM 446 CB THR A 31 3.723 5.319 6.832 1.00 0.00 C ATOM 447 OG1 THR A 31 2.503 6.043 6.635 1.00 0.00 O ATOM 448 CG2 THR A 31 4.242 5.566 8.241 1.00 0.00 C ATOM 0 H THR A 31 3.306 5.221 4.372 1.00 0.00 H new ATOM 0 HA THR A 31 5.031 6.791 5.949 1.00 0.00 H new ATOM 0 HB THR A 31 3.536 4.252 6.712 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.845 5.764 7.306 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.489 5.256 8.966 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.155 4.992 8.398 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.454 6.627 8.370 1.00 0.00 H new ATOM 456 N ASN A 32 5.840 3.574 5.751 1.00 0.00 N ATOM 457 CA ASN A 32 6.950 2.635 5.867 1.00 0.00 C ATOM 458 C ASN A 32 8.095 3.028 4.938 1.00 0.00 C ATOM 459 O ASN A 32 9.253 3.083 5.352 1.00 0.00 O ATOM 460 CB ASN A 32 6.481 1.215 5.544 1.00 0.00 C ATOM 461 CG ASN A 32 5.668 0.604 6.670 1.00 0.00 C ATOM 462 OD1 ASN A 32 4.390 0.958 6.736 1.00 0.00 O flip ATOM 463 ND2 ASN A 32 6.185 -0.176 7.470 1.00 0.00 N flip ATOM 0 H ASN A 32 4.945 3.142 5.522 1.00 0.00 H new ATOM 0 HA ASN A 32 7.312 2.666 6.895 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.881 1.232 4.634 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.348 0.586 5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.171 -0.419 7.380 1.00 0.00 H new ATOM 0 HD22 ASN A 32 5.627 -0.579 8.223 1.00 0.00 H new ATOM 470 N HIS A 33 7.762 3.302 3.681 1.00 0.00 N ATOM 471 CA HIS A 33 8.761 3.691 2.693 1.00 0.00 C ATOM 472 C HIS A 33 8.553 5.136 2.249 1.00 0.00 C ATOM 473 O HIS A 33 7.990 5.410 1.189 1.00 0.00 O ATOM 474 CB HIS A 33 8.702 2.760 1.482 1.00 0.00 C ATOM 475 CG HIS A 33 8.562 1.314 1.845 1.00 0.00 C ATOM 476 ND1 HIS A 33 9.310 0.710 2.834 1.00 0.00 N ATOM 477 CD2 HIS A 33 7.754 0.350 1.345 1.00 0.00 C ATOM 478 CE1 HIS A 33 8.968 -0.562 2.926 1.00 0.00 C ATOM 479 NE2 HIS A 33 8.025 -0.807 2.034 1.00 0.00 N ATOM 0 H HIS A 33 6.808 3.262 3.323 1.00 0.00 H new ATOM 0 HA HIS A 33 9.744 3.610 3.156 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.862 3.051 0.851 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.607 2.891 0.889 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.017 1.173 3.405 1.00 0.00 H new ATOM 0 HD2 HIS A 33 7.031 0.468 0.552 1.00 0.00 H new ATOM 0 HE1 HIS A 33 9.388 -1.281 3.614 1.00 0.00 H new ATOM 487 N PRO A 34 9.015 6.083 3.079 1.00 0.00 N ATOM 488 CA PRO A 34 8.890 7.516 2.793 1.00 0.00 C ATOM 489 C PRO A 34 9.781 7.956 1.636 1.00 0.00 C ATOM 490 O PRO A 34 9.322 8.616 0.705 1.00 0.00 O ATOM 491 CB PRO A 34 9.342 8.178 4.097 1.00 0.00 C ATOM 492 CG PRO A 34 10.241 7.178 4.739 1.00 0.00 C ATOM 493 CD PRO A 34 9.697 5.829 4.359 1.00 0.00 C ATOM 0 HA PRO A 34 7.878 7.785 2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.865 9.115 3.905 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.491 8.414 4.737 1.00 0.00 H new ATOM 0 HG2 PRO A 34 11.268 7.297 4.392 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.254 7.303 5.822 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.492 5.091 4.251 1.00 0.00 H new ATOM 0 HD3 PRO A 34 9.008 5.447 5.112 1.00 0.00 H new ATOM 501 N GLU A 35 11.056 7.586 1.703 1.00 0.00 N ATOM 502 CA GLU A 35 12.010 7.943 0.659 1.00 0.00 C ATOM 503 C GLU A 35 12.780 6.716 0.182 1.00 0.00 C ATOM 504 O GLU A 35 13.986 6.780 -0.059 1.00 0.00 O ATOM 505 CB GLU A 35 12.986 9.004 1.172 1.00 0.00 C ATOM 506 CG GLU A 35 13.816 8.544 2.359 1.00 0.00 C ATOM 507 CD GLU A 35 14.641 9.664 2.963 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.538 10.183 2.265 1.00 0.00 O ATOM 509 OE2 GLU A 35 14.390 10.021 4.133 1.00 0.00 O ATOM 0 H GLU A 35 11.452 7.040 2.468 1.00 0.00 H new ATOM 0 HA GLU A 35 11.452 8.350 -0.184 1.00 0.00 H new ATOM 0 HB2 GLU A 35 13.655 9.292 0.361 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.425 9.895 1.455 1.00 0.00 H new ATOM 0 HG2 GLU A 35 13.155 8.132 3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.479 7.739 2.044 1.00 0.00 H new