USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 199 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 24 HIS : no HD1:sc= 0 K(o=0,f=-1.9) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 166:sc= -4.84! USER MOD Set 2.2: A 18 CYS SG : rot 160:sc= -0.268 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -2.35! K(o=-11!,f=-14) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -3.07 K(o=-11,f=-15!) USER MOD Single : A 16 SER OG : rot -43:sc= 0.351 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.245) USER MOD Single : A 27 ASN : amide:sc= -2.65 K(o=-2.6,f=-1) USER MOD Single : A 32 GLN : amide:sc= -2.36 X(o=-2.4,f=-2.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 116 N PRO A 12 -8.688 -5.272 1.934 1.00 0.00 N ATOM 117 CA PRO A 12 -9.041 -3.943 1.426 1.00 0.00 C ATOM 118 C PRO A 12 -7.877 -3.267 0.711 1.00 0.00 C ATOM 119 O PRO A 12 -8.019 -2.792 -0.416 1.00 0.00 O ATOM 120 CB PRO A 12 -9.415 -3.168 2.692 1.00 0.00 C ATOM 121 CG PRO A 12 -8.673 -3.852 3.788 1.00 0.00 C ATOM 122 CD PRO A 12 -8.614 -5.304 3.404 1.00 0.00 C ATOM 0 HA PRO A 12 -9.840 -3.988 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.128 -2.119 2.614 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.491 -3.191 2.867 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.671 -3.437 3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.181 -3.721 4.744 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.693 -5.774 3.750 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.441 -5.868 3.836 1.00 0.00 H new ATOM 130 N PHE A 13 -6.725 -3.228 1.372 1.00 0.00 N ATOM 131 CA PHE A 13 -5.535 -2.609 0.800 1.00 0.00 C ATOM 132 C PHE A 13 -4.278 -3.059 1.540 1.00 0.00 C ATOM 133 O PHE A 13 -4.344 -3.487 2.692 1.00 0.00 O ATOM 134 CB PHE A 13 -5.652 -1.085 0.850 1.00 0.00 C ATOM 135 CG PHE A 13 -6.802 -0.545 0.047 1.00 0.00 C ATOM 136 CD1 PHE A 13 -6.644 -0.244 -1.296 1.00 0.00 C ATOM 137 CD2 PHE A 13 -8.039 -0.340 0.636 1.00 0.00 C ATOM 138 CE1 PHE A 13 -7.700 0.253 -2.037 1.00 0.00 C ATOM 139 CE2 PHE A 13 -9.098 0.157 -0.100 1.00 0.00 C ATOM 140 CZ PHE A 13 -8.929 0.453 -1.438 1.00 0.00 C ATOM 0 H PHE A 13 -6.590 -3.618 2.305 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.456 -2.926 -0.240 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.765 -0.771 1.888 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.725 -0.645 0.483 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.686 -0.399 -1.769 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.177 -0.571 1.682 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.564 0.485 -3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.057 0.314 0.371 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.756 0.840 -2.015 1.00 0.00 H new ATOM 150 N ILE A 14 -3.136 -2.959 0.868 1.00 0.00 N ATOM 151 CA ILE A 14 -1.865 -3.354 1.462 1.00 0.00 C ATOM 152 C ILE A 14 -0.721 -2.496 0.932 1.00 0.00 C ATOM 153 O ILE A 14 -0.682 -2.154 -0.250 1.00 0.00 O ATOM 154 CB ILE A 14 -1.551 -4.836 1.185 1.00 0.00 C ATOM 155 CG1 ILE A 14 -2.464 -5.737 2.019 1.00 0.00 C ATOM 156 CG2 ILE A 14 -0.089 -5.132 1.483 1.00 0.00 C ATOM 157 CD1 ILE A 14 -2.346 -5.505 3.509 1.00 0.00 C ATOM 0 H ILE A 14 -3.065 -2.608 -0.087 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.959 -3.206 2.538 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.735 -5.041 0.130 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.498 -5.574 1.715 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.229 -6.779 1.802 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.118 -6.183 1.282 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.544 -4.511 0.850 1.00 0.00 H new ATOM 0 HG23 ILE A 14 0.120 -4.915 2.530 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.022 -6.178 4.037 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.321 -5.697 3.827 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.610 -4.473 3.739 1.00 0.00 H new ATOM 169 N CYS A 15 0.212 -2.153 1.815 1.00 0.00 N ATOM 170 CA CYS A 15 1.359 -1.336 1.437 1.00 0.00 C ATOM 171 C CYS A 15 2.408 -2.174 0.711 1.00 0.00 C ATOM 172 O CYS A 15 2.832 -3.219 1.204 1.00 0.00 O ATOM 173 CB CYS A 15 1.978 -0.686 2.676 1.00 0.00 C ATOM 174 SG CYS A 15 3.292 0.520 2.305 1.00 0.00 S ATOM 0 H CYS A 15 0.196 -2.428 2.797 1.00 0.00 H new ATOM 0 HA CYS A 15 1.011 -0.556 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.192 -0.188 3.243 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.387 -1.467 3.317 1.00 0.00 H new ATOM 0 HG CYS A 15 3.543 1.228 3.366 1.00 0.00 H new ATOM 179 N SER A 16 2.822 -1.707 -0.462 1.00 0.00 N ATOM 180 CA SER A 16 3.818 -2.414 -1.258 1.00 0.00 C ATOM 181 C SER A 16 5.230 -2.061 -0.799 1.00 0.00 C ATOM 182 O SER A 16 6.190 -2.194 -1.556 1.00 0.00 O ATOM 183 CB SER A 16 3.652 -2.074 -2.741 1.00 0.00 C ATOM 184 OG SER A 16 4.385 -2.973 -3.555 1.00 0.00 O ATOM 0 H SER A 16 2.483 -0.842 -0.882 1.00 0.00 H new ATOM 0 HA SER A 16 3.666 -3.484 -1.119 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.596 -2.113 -3.010 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.991 -1.054 -2.924 1.00 0.00 H new ATOM 0 HG SER A 16 5.267 -3.129 -3.158 1.00 0.00 H new ATOM 190 N GLU A 17 5.345 -1.612 0.447 1.00 0.00 N ATOM 191 CA GLU A 17 6.639 -1.239 1.006 1.00 0.00 C ATOM 192 C GLU A 17 6.983 -2.112 2.210 1.00 0.00 C ATOM 193 O GLU A 17 8.040 -2.742 2.253 1.00 0.00 O ATOM 194 CB GLU A 17 6.637 0.235 1.415 1.00 0.00 C ATOM 195 CG GLU A 17 6.360 1.186 0.263 1.00 0.00 C ATOM 196 CD GLU A 17 4.881 1.306 -0.051 1.00 0.00 C ATOM 197 OE1 GLU A 17 4.322 0.361 -0.646 1.00 0.00 O ATOM 198 OE2 GLU A 17 4.283 2.345 0.299 1.00 0.00 O ATOM 0 H GLU A 17 4.559 -1.498 1.087 1.00 0.00 H new ATOM 0 HA GLU A 17 7.397 -1.394 0.238 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.885 0.387 2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.603 0.483 1.855 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.757 2.171 0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.889 0.840 -0.625 1.00 0.00 H new ATOM 205 N CYS A 18 6.082 -2.143 3.187 1.00 0.00 N ATOM 206 CA CYS A 18 6.288 -2.937 4.392 1.00 0.00 C ATOM 207 C CYS A 18 5.285 -4.084 4.467 1.00 0.00 C ATOM 208 O CYS A 18 5.660 -5.240 4.657 1.00 0.00 O ATOM 209 CB CYS A 18 6.164 -2.054 5.636 1.00 0.00 C ATOM 210 SG CYS A 18 4.650 -1.042 5.681 1.00 0.00 S ATOM 0 H CYS A 18 5.202 -1.627 3.167 1.00 0.00 H new ATOM 0 HA CYS A 18 7.292 -3.359 4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.191 -2.688 6.522 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.031 -1.395 5.689 1.00 0.00 H new ATOM 0 HG CYS A 18 4.413 -0.669 6.904 1.00 0.00 H new ATOM 215 N GLY A 19 4.005 -3.755 4.315 1.00 0.00 N ATOM 216 CA GLY A 19 2.967 -4.767 4.367 1.00 0.00 C ATOM 217 C GLY A 19 1.870 -4.422 5.354 1.00 0.00 C ATOM 218 O GLY A 19 1.364 -5.292 6.062 1.00 0.00 O ATOM 0 H GLY A 19 3.669 -2.805 4.157 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.533 -4.889 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.410 -5.724 4.641 1.00 0.00 H new ATOM 222 N LYS A 20 1.500 -3.146 5.403 1.00 0.00 N ATOM 223 CA LYS A 20 0.456 -2.686 6.309 1.00 0.00 C ATOM 224 C LYS A 20 -0.910 -2.725 5.631 1.00 0.00 C ATOM 225 O LYS A 20 -1.014 -2.578 4.413 1.00 0.00 O ATOM 226 CB LYS A 20 0.759 -1.264 6.789 1.00 0.00 C ATOM 227 CG LYS A 20 -0.132 -0.805 7.931 1.00 0.00 C ATOM 228 CD LYS A 20 0.503 -1.089 9.282 1.00 0.00 C ATOM 229 CE LYS A 20 0.031 -2.418 9.852 1.00 0.00 C ATOM 230 NZ LYS A 20 1.040 -3.020 10.767 1.00 0.00 N ATOM 0 H LYS A 20 1.909 -2.412 4.825 1.00 0.00 H new ATOM 0 HA LYS A 20 0.434 -3.356 7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.800 -1.211 7.108 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.646 -0.575 5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.325 0.264 7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.096 -1.310 7.867 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.588 -1.101 9.180 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.257 -0.286 9.977 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.905 -2.270 10.391 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.177 -3.110 9.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.680 -3.924 11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.925 -3.185 10.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.220 -2.372 11.560 1.00 0.00 H new ATOM 244 N VAL A 21 -1.956 -2.921 6.428 1.00 0.00 N ATOM 245 CA VAL A 21 -3.316 -2.977 5.904 1.00 0.00 C ATOM 246 C VAL A 21 -4.140 -1.791 6.391 1.00 0.00 C ATOM 247 O VAL A 21 -4.079 -1.417 7.562 1.00 0.00 O ATOM 248 CB VAL A 21 -4.022 -4.282 6.314 1.00 0.00 C ATOM 249 CG1 VAL A 21 -4.039 -4.428 7.828 1.00 0.00 C ATOM 250 CG2 VAL A 21 -5.435 -4.323 5.751 1.00 0.00 C ATOM 0 H VAL A 21 -1.888 -3.044 7.438 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.239 -2.941 4.817 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.465 -5.121 5.898 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.542 -5.356 8.098 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.016 -4.447 8.203 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.571 -3.585 8.269 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.919 -5.252 6.051 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.004 -3.477 6.135 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.395 -4.269 4.663 1.00 0.00 H new ATOM 260 N PHE A 22 -4.914 -1.203 5.484 1.00 0.00 N ATOM 261 CA PHE A 22 -5.752 -0.058 5.820 1.00 0.00 C ATOM 262 C PHE A 22 -7.172 -0.250 5.296 1.00 0.00 C ATOM 263 O PHE A 22 -7.375 -0.743 4.186 1.00 0.00 O ATOM 264 CB PHE A 22 -5.153 1.227 5.243 1.00 0.00 C ATOM 265 CG PHE A 22 -3.773 1.528 5.755 1.00 0.00 C ATOM 266 CD1 PHE A 22 -2.658 0.980 5.143 1.00 0.00 C ATOM 267 CD2 PHE A 22 -3.592 2.359 6.849 1.00 0.00 C ATOM 268 CE1 PHE A 22 -1.387 1.254 5.613 1.00 0.00 C ATOM 269 CE2 PHE A 22 -2.324 2.637 7.323 1.00 0.00 C ATOM 270 CZ PHE A 22 -1.220 2.085 6.703 1.00 0.00 C ATOM 0 H PHE A 22 -4.978 -1.501 4.511 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.792 0.024 6.906 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.119 1.147 4.156 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.810 2.063 5.480 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.783 0.331 4.289 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.452 2.794 7.337 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.526 0.819 5.128 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.196 3.285 8.177 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.228 2.303 7.070 1.00 0.00 H new ATOM 280 N THR A 23 -8.152 0.141 6.103 1.00 0.00 N ATOM 281 CA THR A 23 -9.553 0.011 5.723 1.00 0.00 C ATOM 282 C THR A 23 -9.959 1.100 4.737 1.00 0.00 C ATOM 283 O THR A 23 -10.737 0.857 3.814 1.00 0.00 O ATOM 284 CB THR A 23 -10.478 0.078 6.954 1.00 0.00 C ATOM 285 OG1 THR A 23 -9.987 -0.789 7.983 1.00 0.00 O ATOM 286 CG2 THR A 23 -11.899 -0.319 6.585 1.00 0.00 C ATOM 0 H THR A 23 -8.002 0.551 7.025 1.00 0.00 H new ATOM 0 HA THR A 23 -9.662 -0.964 5.248 1.00 0.00 H new ATOM 0 HB THR A 23 -10.488 1.105 7.319 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.579 -0.740 8.762 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.533 -0.264 7.470 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.280 0.360 5.822 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.903 -1.338 6.198 1.00 0.00 H new ATOM 294 N HIS A 24 -9.427 2.301 4.937 1.00 0.00 N ATOM 295 CA HIS A 24 -9.734 3.428 4.063 1.00 0.00 C ATOM 296 C HIS A 24 -8.512 3.825 3.239 1.00 0.00 C ATOM 297 O HIS A 24 -7.506 4.283 3.782 1.00 0.00 O ATOM 298 CB HIS A 24 -10.217 4.622 4.887 1.00 0.00 C ATOM 299 CG HIS A 24 -11.180 5.505 4.154 1.00 0.00 C ATOM 300 ND1 HIS A 24 -10.787 6.611 3.431 1.00 0.00 N ATOM 301 CD2 HIS A 24 -12.527 5.438 4.033 1.00 0.00 C ATOM 302 CE1 HIS A 24 -11.850 7.188 2.899 1.00 0.00 C ATOM 303 NE2 HIS A 24 -12.918 6.495 3.249 1.00 0.00 N ATOM 0 H HIS A 24 -8.782 2.519 5.696 1.00 0.00 H new ATOM 0 HA HIS A 24 -10.527 3.122 3.381 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.692 4.256 5.797 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.355 5.214 5.194 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -13.173 4.692 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.846 8.075 2.283 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.878 6.710 2.980 1.00 0.00 H new ATOM 311 N LYS A 25 -8.607 3.645 1.926 1.00 0.00 N ATOM 312 CA LYS A 25 -7.511 3.984 1.026 1.00 0.00 C ATOM 313 C LYS A 25 -6.753 5.208 1.529 1.00 0.00 C ATOM 314 O LYS A 25 -5.522 5.218 1.566 1.00 0.00 O ATOM 315 CB LYS A 25 -8.044 4.245 -0.384 1.00 0.00 C ATOM 316 CG LYS A 25 -6.970 4.204 -1.457 1.00 0.00 C ATOM 317 CD LYS A 25 -7.575 4.152 -2.850 1.00 0.00 C ATOM 318 CE LYS A 25 -6.501 4.190 -3.927 1.00 0.00 C ATOM 319 NZ LYS A 25 -5.927 5.554 -4.089 1.00 0.00 N ATOM 0 H LYS A 25 -9.432 3.266 1.461 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.823 3.139 0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.808 3.503 -0.618 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.530 5.221 -0.405 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.333 5.084 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.334 3.333 -1.303 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.167 3.243 -2.957 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.256 4.993 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.706 3.489 -3.672 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.925 3.859 -4.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.454 5.624 -5.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.689 6.260 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.237 5.732 -3.332 1.00 0.00 H new ATOM 333 N THR A 26 -7.495 6.240 1.917 1.00 0.00 N ATOM 334 CA THR A 26 -6.893 7.470 2.418 1.00 0.00 C ATOM 335 C THR A 26 -5.853 7.174 3.492 1.00 0.00 C ATOM 336 O THR A 26 -4.736 7.689 3.446 1.00 0.00 O ATOM 337 CB THR A 26 -7.957 8.421 2.998 1.00 0.00 C ATOM 338 OG1 THR A 26 -9.007 8.621 2.045 1.00 0.00 O ATOM 339 CG2 THR A 26 -7.341 9.760 3.371 1.00 0.00 C ATOM 0 H THR A 26 -8.515 6.249 1.894 1.00 0.00 H new ATOM 0 HA THR A 26 -6.409 7.953 1.570 1.00 0.00 H new ATOM 0 HB THR A 26 -8.367 7.965 3.899 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.680 9.225 2.422 1.00 0.00 H new ATOM 0 HG21 THR A 26 -8.112 10.414 3.778 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.563 9.607 4.119 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.906 10.220 2.484 1.00 0.00 H new ATOM 347 N ASN A 27 -6.226 6.342 4.458 1.00 0.00 N ATOM 348 CA ASN A 27 -5.324 5.978 5.545 1.00 0.00 C ATOM 349 C ASN A 27 -4.031 5.378 5.000 1.00 0.00 C ATOM 350 O ASN A 27 -2.936 5.738 5.434 1.00 0.00 O ATOM 351 CB ASN A 27 -6.003 4.982 6.488 1.00 0.00 C ATOM 352 CG ASN A 27 -5.477 5.079 7.907 1.00 0.00 C ATOM 353 OD1 ASN A 27 -6.239 5.289 8.851 1.00 0.00 O ATOM 354 ND2 ASN A 27 -4.167 4.925 8.064 1.00 0.00 N ATOM 0 H ASN A 27 -7.147 5.907 4.511 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.079 6.884 6.099 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.078 5.162 6.489 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.849 3.970 6.115 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.755 4.979 8.996 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.573 4.753 7.253 1.00 0.00 H new ATOM 361 N LEU A 28 -4.165 4.463 4.047 1.00 0.00 N ATOM 362 CA LEU A 28 -3.008 3.813 3.441 1.00 0.00 C ATOM 363 C LEU A 28 -2.074 4.841 2.812 1.00 0.00 C ATOM 364 O LEU A 28 -0.859 4.795 3.011 1.00 0.00 O ATOM 365 CB LEU A 28 -3.460 2.804 2.385 1.00 0.00 C ATOM 366 CG LEU A 28 -2.419 2.424 1.331 1.00 0.00 C ATOM 367 CD1 LEU A 28 -1.287 1.628 1.960 1.00 0.00 C ATOM 368 CD2 LEU A 28 -3.066 1.634 0.203 1.00 0.00 C ATOM 0 H LEU A 28 -5.064 4.154 3.677 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.464 3.288 4.226 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.781 1.895 2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.334 3.209 1.874 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.002 3.341 0.914 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.557 1.367 1.194 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.805 2.228 2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.687 0.717 2.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.310 1.372 -0.538 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.511 0.724 0.605 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.841 2.239 -0.267 1.00 0.00 H new ATOM 380 N ILE A 29 -2.648 5.769 2.054 1.00 0.00 N ATOM 381 CA ILE A 29 -1.867 6.811 1.399 1.00 0.00 C ATOM 382 C ILE A 29 -1.055 7.609 2.413 1.00 0.00 C ATOM 383 O ILE A 29 0.114 7.921 2.180 1.00 0.00 O ATOM 384 CB ILE A 29 -2.768 7.776 0.606 1.00 0.00 C ATOM 385 CG1 ILE A 29 -3.597 7.004 -0.423 1.00 0.00 C ATOM 386 CG2 ILE A 29 -1.928 8.845 -0.077 1.00 0.00 C ATOM 387 CD1 ILE A 29 -4.734 7.811 -1.010 1.00 0.00 C ATOM 0 H ILE A 29 -3.651 5.821 1.878 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.189 6.310 0.708 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.450 8.267 1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.943 6.672 -1.230 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.003 6.108 0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.579 9.519 -0.633 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.377 9.411 0.675 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.225 8.372 -0.762 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.278 7.201 -1.731 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.410 8.121 -0.213 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.334 8.693 -1.510 1.00 0.00 H new ATOM 399 N ILE A 30 -1.681 7.935 3.539 1.00 0.00 N ATOM 400 CA ILE A 30 -1.015 8.695 4.590 1.00 0.00 C ATOM 401 C ILE A 30 0.206 7.949 5.117 1.00 0.00 C ATOM 402 O ILE A 30 1.277 8.533 5.288 1.00 0.00 O ATOM 403 CB ILE A 30 -1.969 8.988 5.763 1.00 0.00 C ATOM 404 CG1 ILE A 30 -3.169 9.806 5.281 1.00 0.00 C ATOM 405 CG2 ILE A 30 -1.233 9.722 6.874 1.00 0.00 C ATOM 406 CD1 ILE A 30 -4.274 9.920 6.306 1.00 0.00 C ATOM 0 H ILE A 30 -2.648 7.685 3.747 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.698 9.638 4.146 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.334 8.041 6.160 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.831 10.806 5.010 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.570 9.349 4.376 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -1.921 9.922 7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -0.408 9.106 7.233 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -0.842 10.665 6.491 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -5.091 10.513 5.895 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -4.639 8.925 6.559 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -3.889 10.405 7.203 1.00 0.00 H new ATOM 418 N HIS A 31 0.039 6.655 5.372 1.00 0.00 N ATOM 419 CA HIS A 31 1.129 5.829 5.877 1.00 0.00 C ATOM 420 C HIS A 31 2.261 5.739 4.858 1.00 0.00 C ATOM 421 O HIS A 31 3.436 5.840 5.212 1.00 0.00 O ATOM 422 CB HIS A 31 0.620 4.427 6.216 1.00 0.00 C ATOM 423 CG HIS A 31 1.656 3.358 6.053 1.00 0.00 C ATOM 424 ND1 HIS A 31 2.237 2.704 7.119 1.00 0.00 N ATOM 425 CD2 HIS A 31 2.214 2.827 4.939 1.00 0.00 C ATOM 426 CE1 HIS A 31 3.108 1.820 6.669 1.00 0.00 C ATOM 427 NE2 HIS A 31 3.113 1.874 5.349 1.00 0.00 N ATOM 0 H HIS A 31 -0.841 6.156 5.237 1.00 0.00 H new ATOM 0 HA HIS A 31 1.516 6.296 6.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.260 4.419 7.245 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.233 4.195 5.578 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.027 2.876 8.102 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.993 3.102 3.918 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.714 1.164 7.277 1.00 0.00 H new ATOM 435 N GLN A 32 1.899 5.548 3.594 1.00 0.00 N ATOM 436 CA GLN A 32 2.885 5.444 2.525 1.00 0.00 C ATOM 437 C GLN A 32 3.886 6.593 2.593 1.00 0.00 C ATOM 438 O GLN A 32 4.981 6.510 2.036 1.00 0.00 O ATOM 439 CB GLN A 32 2.191 5.437 1.161 1.00 0.00 C ATOM 440 CG GLN A 32 1.394 4.171 0.890 1.00 0.00 C ATOM 441 CD GLN A 32 0.476 4.304 -0.309 1.00 0.00 C ATOM 442 OE1 GLN A 32 0.347 5.383 -0.889 1.00 0.00 O ATOM 443 NE2 GLN A 32 -0.167 3.206 -0.687 1.00 0.00 N ATOM 0 H GLN A 32 0.931 5.462 3.285 1.00 0.00 H new ATOM 0 HA GLN A 32 3.426 4.507 2.655 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.524 6.297 1.098 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.942 5.558 0.380 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.082 3.342 0.726 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.801 3.924 1.771 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.030 2.333 -0.177 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.798 3.235 -1.488 1.00 0.00 H new ATOM 452 N LYS A 33 3.504 7.664 3.280 1.00 0.00 N ATOM 453 CA LYS A 33 4.367 8.830 3.423 1.00 0.00 C ATOM 454 C LYS A 33 5.707 8.442 4.039 1.00 0.00 C ATOM 455 O LYS A 33 6.728 9.079 3.778 1.00 0.00 O ATOM 456 CB LYS A 33 3.685 9.892 4.287 1.00 0.00 C ATOM 457 CG LYS A 33 2.379 10.404 3.705 1.00 0.00 C ATOM 458 CD LYS A 33 2.615 11.521 2.702 1.00 0.00 C ATOM 459 CE LYS A 33 1.479 11.615 1.695 1.00 0.00 C ATOM 460 NZ LYS A 33 1.430 12.950 1.037 1.00 0.00 N ATOM 0 H LYS A 33 2.601 7.748 3.747 1.00 0.00 H new ATOM 0 HA LYS A 33 4.549 9.241 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.494 9.475 5.276 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.367 10.732 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.850 9.584 3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.738 10.765 4.509 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.715 12.470 3.229 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.554 11.348 2.177 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.600 10.841 0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.531 11.423 2.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.643 12.974 0.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.289 13.687 1.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.325 13.123 0.536 1.00 0.00 H new ATOM 474 N ILE A 34 5.697 7.394 4.856 1.00 0.00 N ATOM 475 CA ILE A 34 6.912 6.921 5.506 1.00 0.00 C ATOM 476 C ILE A 34 7.841 6.240 4.507 1.00 0.00 C ATOM 477 O ILE A 34 8.993 5.936 4.820 1.00 0.00 O ATOM 478 CB ILE A 34 6.594 5.936 6.647 1.00 0.00 C ATOM 479 CG1 ILE A 34 6.194 4.573 6.076 1.00 0.00 C ATOM 480 CG2 ILE A 34 5.488 6.490 7.532 1.00 0.00 C ATOM 481 CD1 ILE A 34 5.981 3.514 7.135 1.00 0.00 C ATOM 0 H ILE A 34 4.860 6.857 5.083 1.00 0.00 H new ATOM 0 HA ILE A 34 7.409 7.798 5.921 1.00 0.00 H new ATOM 0 HB ILE A 34 7.489 5.806 7.256 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.278 4.685 5.497 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.968 4.236 5.386 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.275 5.783 8.333 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.807 7.440 7.961 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.589 6.645 6.936 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.700 2.575 6.659 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.903 3.373 7.699 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.186 3.830 7.811 1.00 0.00 H new ATOM 493 N HIS A 35 7.334 6.006 3.301 1.00 0.00 N ATOM 494 CA HIS A 35 8.120 5.364 2.253 1.00 0.00 C ATOM 495 C HIS A 35 8.344 6.315 1.081 1.00 0.00 C ATOM 496 O HIS A 35 8.663 5.886 -0.029 1.00 0.00 O ATOM 497 CB HIS A 35 7.420 4.094 1.767 1.00 0.00 C ATOM 498 CG HIS A 35 7.038 3.160 2.874 1.00 0.00 C ATOM 499 ND1 HIS A 35 7.962 2.447 3.610 1.00 0.00 N ATOM 500 CD2 HIS A 35 5.825 2.824 3.371 1.00 0.00 C ATOM 501 CE1 HIS A 35 7.332 1.713 4.510 1.00 0.00 C ATOM 502 NE2 HIS A 35 6.034 1.924 4.386 1.00 0.00 N ATOM 0 H HIS A 35 6.383 6.251 3.025 1.00 0.00 H new ATOM 0 HA HIS A 35 9.090 5.098 2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.524 4.372 1.212 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.076 3.571 1.071 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.869 3.195 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.799 1.053 5.226 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.306 1.489 4.952 1.00 0.00 H new