USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 15 CYS SG : rot 130:sc= 0.0855 USER MOD Set 1.2: A 18 CYS SG : rot -42:sc= -1.37 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -2.72 K(o=-11,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.61! C(o=-11!,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc= -2.57 K(o=-2.6,f=-3.1!) USER MOD Single : A 14 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00376 USER MOD Single : A 27 HIS : no HD1:sc= -2.32 X(o=-2.3,f=-2.5!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.599 X(o=-0.6,f=-0.55) USER MOD Single : A 32 GLN : amide:sc= -0.0873 K(o=-0.087,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.701 -0.102 -1.652 1.00 0.00 N ATOM 136 CA HIS A 13 -7.732 0.987 -1.687 1.00 0.00 C ATOM 137 C HIS A 13 -6.358 0.506 -1.229 1.00 0.00 C ATOM 138 O HIS A 13 -5.979 0.692 -0.073 1.00 0.00 O ATOM 139 CB HIS A 13 -8.200 2.144 -0.803 1.00 0.00 C ATOM 140 CG HIS A 13 -9.631 2.527 -1.027 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.045 3.298 -2.092 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.746 2.240 -0.316 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.353 3.470 -2.026 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.803 2.837 -0.957 1.00 0.00 N ATOM 0 HA HIS A 13 -7.652 1.336 -2.717 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.065 1.869 0.243 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.567 3.012 -0.988 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.795 1.651 0.588 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -11.953 4.032 -2.727 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.777 2.798 -0.657 1.00 0.00 H new ATOM 152 N GLN A 14 -5.618 -0.113 -2.143 1.00 0.00 N ATOM 153 CA GLN A 14 -4.288 -0.622 -1.832 1.00 0.00 C ATOM 154 C GLN A 14 -3.220 0.424 -2.136 1.00 0.00 C ATOM 155 O GLN A 14 -3.358 1.214 -3.070 1.00 0.00 O ATOM 156 CB GLN A 14 -4.008 -1.898 -2.627 1.00 0.00 C ATOM 157 CG GLN A 14 -2.950 -2.788 -1.996 1.00 0.00 C ATOM 158 CD GLN A 14 -2.335 -3.757 -2.987 1.00 0.00 C ATOM 159 OE1 GLN A 14 -1.014 -3.717 -3.114 1.00 0.00 O flip ATOM 160 NE2 GLN A 14 -3.040 -4.535 -3.631 1.00 0.00 N flip ATOM 0 H GLN A 14 -5.917 -0.274 -3.105 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.255 -0.851 -0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.934 -2.464 -2.728 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.689 -1.627 -3.633 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.165 -2.165 -1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.395 -3.349 -1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.052 -4.532 -3.502 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.612 -5.182 -4.293 1.00 0.00 H new ATOM 169 N CYS A 15 -2.156 0.425 -1.340 1.00 0.00 N ATOM 170 CA CYS A 15 -1.065 1.374 -1.522 1.00 0.00 C ATOM 171 C CYS A 15 -0.069 0.866 -2.562 1.00 0.00 C ATOM 172 O CYS A 15 0.005 -0.334 -2.832 1.00 0.00 O ATOM 173 CB CYS A 15 -0.349 1.621 -0.193 1.00 0.00 C ATOM 174 SG CYS A 15 0.783 3.049 -0.212 1.00 0.00 S ATOM 0 H CYS A 15 -2.026 -0.222 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.489 2.313 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.095 1.773 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.215 0.728 0.075 1.00 0.00 H new ATOM 0 HG CYS A 15 0.538 3.811 0.813 1.00 0.00 H new ATOM 179 N HIS A 16 0.694 1.786 -3.141 1.00 0.00 N ATOM 180 CA HIS A 16 1.686 1.432 -4.151 1.00 0.00 C ATOM 181 C HIS A 16 3.101 1.619 -3.611 1.00 0.00 C ATOM 182 O HIS A 16 4.055 1.043 -4.133 1.00 0.00 O ATOM 183 CB HIS A 16 1.491 2.280 -5.408 1.00 0.00 C ATOM 184 CG HIS A 16 0.367 1.809 -6.279 1.00 0.00 C ATOM 185 ND1 HIS A 16 -0.957 2.088 -6.016 1.00 0.00 N ATOM 186 CD2 HIS A 16 0.376 1.076 -7.417 1.00 0.00 C ATOM 187 CE1 HIS A 16 -1.714 1.545 -6.952 1.00 0.00 C ATOM 188 NE2 HIS A 16 -0.929 0.925 -7.815 1.00 0.00 N ATOM 0 H HIS A 16 0.645 2.783 -2.929 1.00 0.00 H new ATOM 0 HA HIS A 16 1.549 0.381 -4.407 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.304 3.313 -5.114 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.415 2.275 -5.987 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.248 0.683 -7.919 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.791 1.599 -7.003 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.242 0.417 -8.642 1.00 0.00 H new ATOM 196 N GLU A 17 3.228 2.428 -2.564 1.00 0.00 N ATOM 197 CA GLU A 17 4.527 2.691 -1.956 1.00 0.00 C ATOM 198 C GLU A 17 5.013 1.480 -1.166 1.00 0.00 C ATOM 199 O GLU A 17 6.201 1.155 -1.175 1.00 0.00 O ATOM 200 CB GLU A 17 4.447 3.914 -1.039 1.00 0.00 C ATOM 201 CG GLU A 17 3.733 5.099 -1.666 1.00 0.00 C ATOM 202 CD GLU A 17 4.430 5.606 -2.914 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.139 5.085 -4.010 1.00 0.00 O ATOM 204 OE2 GLU A 17 5.267 6.526 -2.793 1.00 0.00 O ATOM 0 H GLU A 17 2.448 2.912 -2.120 1.00 0.00 H new ATOM 0 HA GLU A 17 5.240 2.891 -2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.932 3.635 -0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.457 4.215 -0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.711 4.812 -1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.668 5.907 -0.937 1.00 0.00 H new ATOM 211 N CYS A 18 4.087 0.816 -0.483 1.00 0.00 N ATOM 212 CA CYS A 18 4.419 -0.359 0.314 1.00 0.00 C ATOM 213 C CYS A 18 3.562 -1.554 -0.094 1.00 0.00 C ATOM 214 O CYS A 18 4.040 -2.686 -0.145 1.00 0.00 O ATOM 215 CB CYS A 18 4.225 -0.063 1.802 1.00 0.00 C ATOM 216 SG CYS A 18 2.543 0.483 2.239 1.00 0.00 S ATOM 0 H CYS A 18 3.100 1.072 -0.465 1.00 0.00 H new ATOM 0 HA CYS A 18 5.465 -0.606 0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.464 -0.959 2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.935 0.707 2.104 1.00 0.00 H new ATOM 0 HG CYS A 18 2.111 1.318 1.341 1.00 0.00 H new ATOM 221 N GLY A 19 2.291 -1.291 -0.386 1.00 0.00 N ATOM 222 CA GLY A 19 1.388 -2.354 -0.786 1.00 0.00 C ATOM 223 C GLY A 19 0.530 -2.849 0.362 1.00 0.00 C ATOM 224 O GLY A 19 0.468 -4.050 0.626 1.00 0.00 O ATOM 0 H GLY A 19 1.872 -0.362 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.744 -1.996 -1.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.966 -3.186 -1.188 1.00 0.00 H new ATOM 228 N ARG A 20 -0.132 -1.922 1.046 1.00 0.00 N ATOM 229 CA ARG A 20 -0.988 -2.271 2.174 1.00 0.00 C ATOM 230 C ARG A 20 -2.442 -2.405 1.732 1.00 0.00 C ATOM 231 O ARG A 20 -2.776 -2.150 0.575 1.00 0.00 O ATOM 232 CB ARG A 20 -0.873 -1.214 3.274 1.00 0.00 C ATOM 233 CG ARG A 20 0.271 -1.465 4.243 1.00 0.00 C ATOM 234 CD ARG A 20 0.011 -0.813 5.592 1.00 0.00 C ATOM 235 NE ARG A 20 0.919 -1.308 6.623 1.00 0.00 N ATOM 236 CZ ARG A 20 0.647 -1.269 7.923 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.501 -0.762 8.348 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.525 -1.740 8.800 1.00 0.00 N ATOM 0 H ARG A 20 -0.092 -0.924 0.839 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.656 -3.232 2.567 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.739 -0.235 2.813 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.809 -1.179 3.831 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.407 -2.538 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.198 -1.076 3.822 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.122 0.267 5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -1.019 -1.003 5.894 1.00 0.00 H new ATOM 0 HE ARG A 20 1.811 -1.706 6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.178 -0.400 7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.707 -0.733 9.347 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.409 -2.132 8.476 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.316 -1.710 9.798 1.00 0.00 H new ATOM 252 N GLY A 21 -3.303 -2.807 2.661 1.00 0.00 N ATOM 253 CA GLY A 21 -4.711 -2.969 2.348 1.00 0.00 C ATOM 254 C GLY A 21 -5.610 -2.250 3.334 1.00 0.00 C ATOM 255 O GLY A 21 -5.680 -2.621 4.506 1.00 0.00 O ATOM 0 H GLY A 21 -3.051 -3.024 3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.903 -2.591 1.344 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.959 -4.030 2.342 1.00 0.00 H new ATOM 259 N PHE A 22 -6.300 -1.218 2.860 1.00 0.00 N ATOM 260 CA PHE A 22 -7.198 -0.444 3.708 1.00 0.00 C ATOM 261 C PHE A 22 -8.631 -0.512 3.189 1.00 0.00 C ATOM 262 O PHE A 22 -8.917 -0.100 2.064 1.00 0.00 O ATOM 263 CB PHE A 22 -6.737 1.014 3.778 1.00 0.00 C ATOM 264 CG PHE A 22 -5.307 1.171 4.208 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.971 1.177 5.553 1.00 0.00 C ATOM 266 CD2 PHE A 22 -4.298 1.312 3.269 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.655 1.320 5.952 1.00 0.00 C ATOM 268 CE2 PHE A 22 -2.981 1.456 3.662 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.660 1.461 5.006 1.00 0.00 C ATOM 0 H PHE A 22 -6.254 -0.898 1.892 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.173 -0.875 4.709 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.866 1.475 2.799 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.378 1.556 4.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.746 1.069 6.297 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.544 1.309 2.217 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.406 1.321 7.003 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.204 1.564 2.920 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.632 1.575 5.316 1.00 0.00 H new ATOM 279 N THR A 23 -9.530 -1.035 4.017 1.00 0.00 N ATOM 280 CA THR A 23 -10.933 -1.159 3.642 1.00 0.00 C ATOM 281 C THR A 23 -11.508 0.185 3.211 1.00 0.00 C ATOM 282 O THR A 23 -12.096 0.305 2.135 1.00 0.00 O ATOM 283 CB THR A 23 -11.777 -1.718 4.803 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.230 -2.962 5.252 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.222 -1.920 4.373 1.00 0.00 C ATOM 0 H THR A 23 -9.311 -1.380 4.952 1.00 0.00 H new ATOM 0 HA THR A 23 -10.976 -1.854 2.804 1.00 0.00 H new ATOM 0 HB THR A 23 -11.755 -0.996 5.619 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.771 -3.310 5.991 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.799 -2.315 5.209 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.645 -0.966 4.059 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.259 -2.624 3.542 1.00 0.00 H new ATOM 293 N LEU A 24 -11.335 1.195 4.057 1.00 0.00 N ATOM 294 CA LEU A 24 -11.837 2.533 3.763 1.00 0.00 C ATOM 295 C LEU A 24 -10.791 3.355 3.016 1.00 0.00 C ATOM 296 O LEU A 24 -9.589 3.171 3.206 1.00 0.00 O ATOM 297 CB LEU A 24 -12.234 3.246 5.057 1.00 0.00 C ATOM 298 CG LEU A 24 -13.559 2.811 5.684 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.591 3.164 7.163 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.730 3.454 4.955 1.00 0.00 C ATOM 0 H LEU A 24 -10.851 1.113 4.951 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.716 2.433 3.126 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.441 3.094 5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.283 4.317 4.858 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.647 1.729 5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.541 2.847 7.592 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.774 2.657 7.676 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.481 4.242 7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.665 3.133 5.414 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.647 4.539 5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.718 3.151 3.908 1.00 0.00 H new ATOM 312 N LYS A 25 -11.257 4.265 2.167 1.00 0.00 N ATOM 313 CA LYS A 25 -10.364 5.118 1.393 1.00 0.00 C ATOM 314 C LYS A 25 -9.525 6.002 2.311 1.00 0.00 C ATOM 315 O LYS A 25 -8.296 5.985 2.251 1.00 0.00 O ATOM 316 CB LYS A 25 -11.168 5.989 0.425 1.00 0.00 C ATOM 317 CG LYS A 25 -10.414 6.343 -0.845 1.00 0.00 C ATOM 318 CD LYS A 25 -9.357 7.404 -0.589 1.00 0.00 C ATOM 319 CE LYS A 25 -8.273 7.380 -1.655 1.00 0.00 C ATOM 320 NZ LYS A 25 -8.692 8.103 -2.888 1.00 0.00 N ATOM 0 H LYS A 25 -12.249 4.430 1.998 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.693 4.476 0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.087 5.468 0.158 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.459 6.908 0.933 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.942 5.448 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.116 6.702 -1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.826 8.388 -0.567 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.908 7.243 0.391 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.364 7.833 -1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.031 6.347 -1.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.926 8.064 -3.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.545 7.655 -3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.898 9.095 -2.655 1.00 0.00 H new ATOM 334 N SER A 26 -10.198 6.771 3.161 1.00 0.00 N ATOM 335 CA SER A 26 -9.514 7.663 4.091 1.00 0.00 C ATOM 336 C SER A 26 -8.317 6.966 4.731 1.00 0.00 C ATOM 337 O SER A 26 -7.244 7.554 4.873 1.00 0.00 O ATOM 338 CB SER A 26 -10.480 8.142 5.175 1.00 0.00 C ATOM 339 OG SER A 26 -10.990 7.051 5.923 1.00 0.00 O ATOM 0 H SER A 26 -11.216 6.795 3.225 1.00 0.00 H new ATOM 0 HA SER A 26 -9.153 8.525 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.968 8.836 5.842 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.304 8.689 4.716 1.00 0.00 H new ATOM 0 HG SER A 26 -11.604 7.384 6.611 1.00 0.00 H new ATOM 345 N HIS A 27 -8.510 5.708 5.117 1.00 0.00 N ATOM 346 CA HIS A 27 -7.447 4.929 5.742 1.00 0.00 C ATOM 347 C HIS A 27 -6.180 4.959 4.893 1.00 0.00 C ATOM 348 O HIS A 27 -5.109 5.338 5.369 1.00 0.00 O ATOM 349 CB HIS A 27 -7.901 3.484 5.952 1.00 0.00 C ATOM 350 CG HIS A 27 -8.830 3.311 7.114 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.708 2.254 7.225 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.013 4.068 8.222 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.392 2.369 8.349 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.989 3.461 8.973 1.00 0.00 N ATOM 0 H HIS A 27 -9.392 5.207 5.008 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.224 5.376 6.711 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.395 3.132 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.024 2.854 6.102 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.489 4.979 8.469 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.152 1.686 8.699 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.345 3.798 9.867 1.00 0.00 H new ATOM 362 N LEU A 28 -6.308 4.555 3.634 1.00 0.00 N ATOM 363 CA LEU A 28 -5.173 4.534 2.717 1.00 0.00 C ATOM 364 C LEU A 28 -4.594 5.933 2.536 1.00 0.00 C ATOM 365 O LEU A 28 -3.382 6.129 2.614 1.00 0.00 O ATOM 366 CB LEU A 28 -5.597 3.966 1.362 1.00 0.00 C ATOM 367 CG LEU A 28 -4.595 4.136 0.220 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.389 3.232 0.428 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.257 3.843 -1.119 1.00 0.00 C ATOM 0 H LEU A 28 -7.187 4.237 3.224 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.402 3.894 3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.801 2.902 1.484 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.534 4.439 1.070 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.252 5.171 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.687 3.367 -0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.900 3.488 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.715 2.192 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.529 3.969 -1.920 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.629 2.818 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.088 4.531 -1.272 1.00 0.00 H new ATOM 381 N ASN A 29 -5.470 6.904 2.296 1.00 0.00 N ATOM 382 CA ASN A 29 -5.045 8.286 2.105 1.00 0.00 C ATOM 383 C ASN A 29 -4.195 8.761 3.280 1.00 0.00 C ATOM 384 O ASN A 29 -3.038 9.142 3.107 1.00 0.00 O ATOM 385 CB ASN A 29 -6.263 9.198 1.941 1.00 0.00 C ATOM 386 CG ASN A 29 -5.876 10.653 1.761 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.138 11.001 0.839 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.375 11.511 2.643 1.00 0.00 N ATOM 0 H ASN A 29 -6.477 6.759 2.229 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.440 8.332 1.199 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.845 8.871 1.080 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.906 9.102 2.816 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.151 12.503 2.572 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.983 11.178 3.391 1.00 0.00 H new ATOM 395 N GLN A 30 -4.779 8.736 4.474 1.00 0.00 N ATOM 396 CA GLN A 30 -4.074 9.164 5.677 1.00 0.00 C ATOM 397 C GLN A 30 -2.832 8.311 5.913 1.00 0.00 C ATOM 398 O GLN A 30 -1.954 8.678 6.695 1.00 0.00 O ATOM 399 CB GLN A 30 -5.001 9.083 6.891 1.00 0.00 C ATOM 400 CG GLN A 30 -4.271 9.187 8.221 1.00 0.00 C ATOM 401 CD GLN A 30 -3.583 10.525 8.405 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.235 11.568 8.471 1.00 0.00 O ATOM 403 NE2 GLN A 30 -2.258 10.503 8.490 1.00 0.00 N ATOM 0 H GLN A 30 -5.737 8.424 4.634 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.760 10.198 5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.740 9.882 6.828 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.547 8.140 6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.981 9.033 9.034 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.531 8.390 8.288 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.758 9.616 8.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.740 11.373 8.615 1.00 0.00 H new ATOM 412 N HIS A 31 -2.764 7.172 5.232 1.00 0.00 N ATOM 413 CA HIS A 31 -1.628 6.266 5.367 1.00 0.00 C ATOM 414 C HIS A 31 -0.486 6.687 4.447 1.00 0.00 C ATOM 415 O HIS A 31 0.666 6.768 4.871 1.00 0.00 O ATOM 416 CB HIS A 31 -2.052 4.832 5.051 1.00 0.00 C ATOM 417 CG HIS A 31 -0.948 3.991 4.488 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.023 3.337 5.275 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.623 3.699 3.207 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.823 2.680 4.502 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.481 2.883 3.243 1.00 0.00 N ATOM 0 H HIS A 31 -3.482 6.854 4.581 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.277 6.313 6.398 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.426 4.364 5.961 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.879 4.854 4.341 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.136 4.044 2.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.653 2.079 4.842 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.959 2.496 2.429 1.00 0.00 H new ATOM 429 N GLN A 32 -0.815 6.951 3.187 1.00 0.00 N ATOM 430 CA GLN A 32 0.185 7.361 2.207 1.00 0.00 C ATOM 431 C GLN A 32 1.008 8.534 2.728 1.00 0.00 C ATOM 432 O GLN A 32 2.148 8.739 2.310 1.00 0.00 O ATOM 433 CB GLN A 32 -0.490 7.742 0.888 1.00 0.00 C ATOM 434 CG GLN A 32 -0.726 6.559 -0.038 1.00 0.00 C ATOM 435 CD GLN A 32 -1.848 6.807 -1.026 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.514 7.842 -0.981 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.065 5.856 -1.928 1.00 0.00 N ATOM 0 H GLN A 32 -1.765 6.889 2.820 1.00 0.00 H new ATOM 0 HA GLN A 32 0.855 6.519 2.034 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.445 8.221 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.127 8.479 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.192 6.341 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.960 5.677 0.558 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.489 5.014 -1.930 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.807 5.968 -2.619 1.00 0.00 H new ATOM 446 N ARG A 33 0.424 9.301 3.642 1.00 0.00 N ATOM 447 CA ARG A 33 1.103 10.455 4.219 1.00 0.00 C ATOM 448 C ARG A 33 2.479 10.066 4.750 1.00 0.00 C ATOM 449 O ARG A 33 3.364 10.912 4.887 1.00 0.00 O ATOM 450 CB ARG A 33 0.262 11.059 5.345 1.00 0.00 C ATOM 451 CG ARG A 33 -1.217 11.165 5.011 1.00 0.00 C ATOM 452 CD ARG A 33 -1.433 11.636 3.581 1.00 0.00 C ATOM 453 NE ARG A 33 -1.080 13.043 3.409 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.842 14.048 3.824 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.995 13.803 4.432 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.452 15.302 3.631 1.00 0.00 N ATOM 0 H ARG A 33 -0.518 9.144 3.999 1.00 0.00 H new ATOM 0 HA ARG A 33 1.232 11.199 3.433 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.381 10.451 6.242 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.645 12.052 5.580 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.693 10.195 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.698 11.859 5.700 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.834 11.027 2.904 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.477 11.488 3.304 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.200 13.266 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.298 12.841 4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.578 14.577 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.566 15.494 3.163 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.038 16.073 3.950 1.00 0.00 H new ATOM 470 N ILE A 34 2.652 8.783 5.048 1.00 0.00 N ATOM 471 CA ILE A 34 3.920 8.283 5.564 1.00 0.00 C ATOM 472 C ILE A 34 4.997 8.298 4.484 1.00 0.00 C ATOM 473 O ILE A 34 6.170 8.545 4.765 1.00 0.00 O ATOM 474 CB ILE A 34 3.779 6.850 6.112 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.666 5.849 4.961 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.569 6.751 7.028 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.408 4.430 5.417 1.00 0.00 C ATOM 0 H ILE A 34 1.930 8.071 4.941 1.00 0.00 H new ATOM 0 HA ILE A 34 4.214 8.947 6.377 1.00 0.00 H new ATOM 0 HB ILE A 34 4.670 6.609 6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.860 6.161 4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.587 5.873 4.378 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.482 5.733 7.407 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.688 7.441 7.864 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.668 7.008 6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.340 3.775 4.548 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.226 4.099 6.057 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.472 4.392 5.975 1.00 0.00 H new ATOM 489 N HIS A 35 4.590 8.033 3.246 1.00 0.00 N ATOM 490 CA HIS A 35 5.520 8.019 2.122 1.00 0.00 C ATOM 491 C HIS A 35 5.725 9.426 1.570 1.00 0.00 C ATOM 492 O HIS A 35 6.104 9.600 0.411 1.00 0.00 O ATOM 493 CB HIS A 35 5.004 7.095 1.019 1.00 0.00 C ATOM 494 CG HIS A 35 4.585 5.745 1.515 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.470 4.828 2.040 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.365 5.160 1.565 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.813 3.736 2.390 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.534 3.913 2.112 1.00 0.00 N ATOM 0 H HIS A 35 3.623 7.825 2.996 1.00 0.00 H new ATOM 0 HA HIS A 35 6.479 7.645 2.479 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.157 7.570 0.525 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.783 6.971 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.432 5.594 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.248 2.850 2.829 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.792 3.233 2.277 1.00 0.00 H new