USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 -120:sc= -1.72 USER MOD Set 1.2: A 18 CYS SG : rot -129:sc= -0.0749 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -3.65! K(o=-8.2!,f=-9.4) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.74! K(o=-8.2!,f=-9.6) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 82:sc= 0.524 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.168 -4.413 -4.572 1.00 0.00 N ATOM 154 CA PHE A 13 -4.086 -2.984 -4.297 1.00 0.00 C ATOM 155 C PHE A 13 -2.913 -2.354 -5.043 1.00 0.00 C ATOM 156 O PHE A 13 -1.774 -2.391 -4.579 1.00 0.00 O ATOM 157 CB PHE A 13 -3.939 -2.739 -2.794 1.00 0.00 C ATOM 158 CG PHE A 13 -4.941 -3.489 -1.964 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.221 -2.992 -1.783 1.00 0.00 C ATOM 160 CD2 PHE A 13 -4.602 -4.692 -1.364 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.146 -3.680 -1.020 1.00 0.00 C ATOM 162 CE2 PHE A 13 -5.522 -5.384 -0.601 1.00 0.00 C ATOM 163 CZ PHE A 13 -6.795 -4.877 -0.427 1.00 0.00 C ATOM 0 HA PHE A 13 -5.008 -2.519 -4.645 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.934 -3.026 -2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.041 -1.672 -2.596 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.500 -2.056 -2.243 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.608 -5.092 -1.495 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.141 -3.282 -0.888 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.246 -6.321 -0.141 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.515 -5.416 0.172 1.00 0.00 H new ATOM 173 N LYS A 14 -3.201 -1.775 -6.204 1.00 0.00 N ATOM 174 CA LYS A 14 -2.173 -1.135 -7.017 1.00 0.00 C ATOM 175 C LYS A 14 -1.900 0.285 -6.530 1.00 0.00 C ATOM 176 O LYS A 14 -2.810 0.984 -6.084 1.00 0.00 O ATOM 177 CB LYS A 14 -2.598 -1.109 -8.487 1.00 0.00 C ATOM 178 CG LYS A 14 -1.438 -0.935 -9.452 1.00 0.00 C ATOM 179 CD LYS A 14 -1.780 -1.462 -10.835 1.00 0.00 C ATOM 180 CE LYS A 14 -0.725 -1.070 -11.858 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.954 -1.730 -13.173 1.00 0.00 N ATOM 0 H LYS A 14 -4.139 -1.736 -6.603 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.256 -1.716 -6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.119 -2.037 -8.722 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.309 -0.297 -8.637 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.174 0.120 -9.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.562 -1.459 -9.068 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.868 -2.548 -10.800 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.750 -1.073 -11.144 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.731 0.012 -11.989 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.262 -1.340 -11.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.214 -1.437 -13.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.923 -2.763 -13.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.885 -1.452 -13.543 1.00 0.00 H new ATOM 195 N CYS A 15 -0.643 0.705 -6.621 1.00 0.00 N ATOM 196 CA CYS A 15 -0.251 2.042 -6.192 1.00 0.00 C ATOM 197 C CYS A 15 -0.477 3.060 -7.306 1.00 0.00 C ATOM 198 O CYS A 15 -0.957 2.717 -8.385 1.00 0.00 O ATOM 199 CB CYS A 15 1.219 2.053 -5.767 1.00 0.00 C ATOM 200 SG CYS A 15 1.610 3.275 -4.473 1.00 0.00 S ATOM 0 H CYS A 15 0.122 0.139 -6.988 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.872 2.319 -5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.490 1.060 -5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.837 2.255 -6.641 1.00 0.00 H new ATOM 0 HG CYS A 15 2.501 4.110 -4.919 1.00 0.00 H new ATOM 205 N ASN A 16 -0.126 4.313 -7.035 1.00 0.00 N ATOM 206 CA ASN A 16 -0.291 5.381 -8.014 1.00 0.00 C ATOM 207 C ASN A 16 1.057 5.799 -8.596 1.00 0.00 C ATOM 208 O ASN A 16 1.306 5.640 -9.791 1.00 0.00 O ATOM 209 CB ASN A 16 -0.978 6.588 -7.373 1.00 0.00 C ATOM 210 CG ASN A 16 -1.744 7.421 -8.382 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.912 7.155 -8.666 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.087 8.437 -8.930 1.00 0.00 N ATOM 0 H ASN A 16 0.274 4.613 -6.146 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.916 5.004 -8.824 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.661 6.244 -6.597 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.229 7.212 -6.885 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.550 9.033 -9.616 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.119 8.621 -8.665 1.00 0.00 H new ATOM 219 N LYS A 17 1.923 6.334 -7.741 1.00 0.00 N ATOM 220 CA LYS A 17 3.246 6.773 -8.168 1.00 0.00 C ATOM 221 C LYS A 17 3.986 5.651 -8.889 1.00 0.00 C ATOM 222 O LYS A 17 4.189 5.707 -10.102 1.00 0.00 O ATOM 223 CB LYS A 17 4.062 7.244 -6.962 1.00 0.00 C ATOM 224 CG LYS A 17 5.067 8.333 -7.295 1.00 0.00 C ATOM 225 CD LYS A 17 6.395 7.748 -7.746 1.00 0.00 C ATOM 226 CE LYS A 17 7.318 8.823 -8.299 1.00 0.00 C ATOM 227 NZ LYS A 17 8.162 9.432 -7.233 1.00 0.00 N ATOM 0 H LYS A 17 1.732 6.474 -6.749 1.00 0.00 H new ATOM 0 HA LYS A 17 3.120 7.604 -8.862 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.381 7.612 -6.195 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.591 6.391 -6.536 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.665 8.973 -8.081 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.225 8.964 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.878 7.249 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.219 6.990 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.959 8.391 -9.067 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.724 9.600 -8.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.777 10.160 -7.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.551 9.867 -6.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.748 8.695 -6.791 1.00 0.00 H new ATOM 241 N CYS A 18 4.385 4.632 -8.136 1.00 0.00 N ATOM 242 CA CYS A 18 5.102 3.496 -8.703 1.00 0.00 C ATOM 243 C CYS A 18 4.151 2.582 -9.471 1.00 0.00 C ATOM 244 O CYS A 18 4.527 1.988 -10.481 1.00 0.00 O ATOM 245 CB CYS A 18 5.804 2.705 -7.597 1.00 0.00 C ATOM 246 SG CYS A 18 4.671 1.970 -6.374 1.00 0.00 S ATOM 0 H CYS A 18 4.224 4.569 -7.131 1.00 0.00 H new ATOM 0 HA CYS A 18 5.850 3.880 -9.397 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.395 1.910 -8.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.501 3.364 -7.080 1.00 0.00 H new ATOM 0 HG CYS A 18 5.063 2.285 -5.175 1.00 0.00 H new ATOM 251 N GLU A 19 2.919 2.475 -8.984 1.00 0.00 N ATOM 252 CA GLU A 19 1.915 1.634 -9.625 1.00 0.00 C ATOM 253 C GLU A 19 2.264 0.156 -9.469 1.00 0.00 C ATOM 254 O GLU A 19 2.193 -0.615 -10.427 1.00 0.00 O ATOM 255 CB GLU A 19 1.793 1.987 -11.109 1.00 0.00 C ATOM 256 CG GLU A 19 1.692 3.480 -11.373 1.00 0.00 C ATOM 257 CD GLU A 19 1.715 3.813 -12.852 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.541 3.224 -13.580 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.907 4.663 -13.281 1.00 0.00 O ATOM 0 H GLU A 19 2.592 2.960 -8.148 1.00 0.00 H new ATOM 0 HA GLU A 19 0.958 1.818 -9.136 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.658 1.590 -11.641 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.912 1.493 -11.520 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.771 3.862 -10.933 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.518 3.990 -10.877 1.00 0.00 H new ATOM 266 N LYS A 20 2.642 -0.232 -8.256 1.00 0.00 N ATOM 267 CA LYS A 20 3.003 -1.616 -7.972 1.00 0.00 C ATOM 268 C LYS A 20 1.905 -2.310 -7.172 1.00 0.00 C ATOM 269 O LYS A 20 1.495 -1.830 -6.115 1.00 0.00 O ATOM 270 CB LYS A 20 4.324 -1.673 -7.203 1.00 0.00 C ATOM 271 CG LYS A 20 5.550 -1.680 -8.099 1.00 0.00 C ATOM 272 CD LYS A 20 6.829 -1.841 -7.294 1.00 0.00 C ATOM 273 CE LYS A 20 8.010 -1.180 -7.987 1.00 0.00 C ATOM 274 NZ LYS A 20 8.318 -1.824 -9.294 1.00 0.00 N ATOM 0 H LYS A 20 2.706 0.393 -7.453 1.00 0.00 H new ATOM 0 HA LYS A 20 3.121 -2.137 -8.922 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.381 -0.817 -6.531 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.334 -2.568 -6.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.469 -2.492 -8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.591 -0.751 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.695 -1.404 -6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.038 -2.901 -7.148 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.793 -0.123 -8.145 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.886 -1.233 -7.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.129 -1.345 -9.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.550 -2.826 -9.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.491 -1.751 -9.920 1.00 0.00 H new ATOM 288 N THR A 21 1.435 -3.444 -7.682 1.00 0.00 N ATOM 289 CA THR A 21 0.386 -4.205 -7.014 1.00 0.00 C ATOM 290 C THR A 21 0.881 -4.782 -5.693 1.00 0.00 C ATOM 291 O THR A 21 2.072 -5.044 -5.526 1.00 0.00 O ATOM 292 CB THR A 21 -0.127 -5.354 -7.903 1.00 0.00 C ATOM 293 OG1 THR A 21 0.977 -6.109 -8.413 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.956 -4.815 -9.059 1.00 0.00 C ATOM 0 H THR A 21 1.764 -3.856 -8.555 1.00 0.00 H new ATOM 0 HA THR A 21 -0.433 -3.512 -6.820 1.00 0.00 H new ATOM 0 HB THR A 21 -0.759 -6.001 -7.294 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.642 -6.838 -8.976 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.307 -5.645 -9.673 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.812 -4.265 -8.668 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.344 -4.148 -9.666 1.00 0.00 H new ATOM 302 N PHE A 22 -0.041 -4.978 -4.756 1.00 0.00 N ATOM 303 CA PHE A 22 0.302 -5.524 -3.449 1.00 0.00 C ATOM 304 C PHE A 22 -0.680 -6.618 -3.041 1.00 0.00 C ATOM 305 O PHE A 22 -1.663 -6.875 -3.736 1.00 0.00 O ATOM 306 CB PHE A 22 0.313 -4.414 -2.395 1.00 0.00 C ATOM 307 CG PHE A 22 1.501 -3.502 -2.498 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.481 -2.410 -3.351 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.638 -3.735 -1.742 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.573 -1.569 -3.448 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.734 -2.897 -1.835 1.00 0.00 C ATOM 312 CZ PHE A 22 3.701 -1.812 -2.688 1.00 0.00 C ATOM 0 H PHE A 22 -1.031 -4.767 -4.878 1.00 0.00 H new ATOM 0 HA PHE A 22 1.298 -5.961 -3.517 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.598 -3.823 -2.491 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.297 -4.866 -1.403 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.602 -2.214 -3.947 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.669 -4.581 -1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.545 -0.722 -4.118 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.615 -3.091 -1.241 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.555 -1.155 -2.761 1.00 0.00 H new ATOM 322 N SER A 23 -0.406 -7.260 -1.909 1.00 0.00 N ATOM 323 CA SER A 23 -1.263 -8.329 -1.411 1.00 0.00 C ATOM 324 C SER A 23 -2.289 -7.787 -0.420 1.00 0.00 C ATOM 325 O SER A 23 -3.468 -8.136 -0.477 1.00 0.00 O ATOM 326 CB SER A 23 -0.420 -9.418 -0.744 1.00 0.00 C ATOM 327 OG SER A 23 -0.031 -10.408 -1.681 1.00 0.00 O ATOM 0 H SER A 23 0.402 -7.058 -1.320 1.00 0.00 H new ATOM 0 HA SER A 23 -1.795 -8.759 -2.260 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.466 -8.971 -0.293 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.989 -9.880 0.063 1.00 0.00 H new ATOM 0 HG SER A 23 0.508 -11.091 -1.230 1.00 0.00 H new ATOM 333 N CYS A 24 -1.830 -6.931 0.487 1.00 0.00 N ATOM 334 CA CYS A 24 -2.707 -6.339 1.491 1.00 0.00 C ATOM 335 C CYS A 24 -2.779 -4.825 1.326 1.00 0.00 C ATOM 336 O CYS A 24 -1.784 -4.177 1.002 1.00 0.00 O ATOM 337 CB CYS A 24 -2.214 -6.688 2.897 1.00 0.00 C ATOM 338 SG CYS A 24 -2.670 -8.348 3.448 1.00 0.00 S ATOM 0 H CYS A 24 -0.857 -6.632 0.548 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.707 -6.749 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.128 -6.593 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.615 -5.960 3.602 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.207 -8.550 4.646 1.00 0.00 H new ATOM 344 N SER A 25 -3.965 -4.266 1.548 1.00 0.00 N ATOM 345 CA SER A 25 -4.169 -2.828 1.419 1.00 0.00 C ATOM 346 C SER A 25 -3.305 -2.064 2.417 1.00 0.00 C ATOM 347 O SER A 25 -2.553 -1.164 2.044 1.00 0.00 O ATOM 348 CB SER A 25 -5.643 -2.480 1.632 1.00 0.00 C ATOM 349 OG SER A 25 -5.983 -1.272 0.973 1.00 0.00 O ATOM 0 H SER A 25 -4.799 -4.788 1.818 1.00 0.00 H new ATOM 0 HA SER A 25 -3.875 -2.534 0.412 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.269 -3.290 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.847 -2.386 2.699 1.00 0.00 H new ATOM 0 HG SER A 25 -6.152 -1.453 0.025 1.00 0.00 H new ATOM 355 N LYS A 26 -3.417 -2.431 3.689 1.00 0.00 N ATOM 356 CA LYS A 26 -2.646 -1.783 4.744 1.00 0.00 C ATOM 357 C LYS A 26 -1.201 -1.566 4.306 1.00 0.00 C ATOM 358 O LYS A 26 -0.641 -0.485 4.495 1.00 0.00 O ATOM 359 CB LYS A 26 -2.682 -2.625 6.021 1.00 0.00 C ATOM 360 CG LYS A 26 -2.005 -3.978 5.877 1.00 0.00 C ATOM 361 CD LYS A 26 -2.415 -4.927 6.990 1.00 0.00 C ATOM 362 CE LYS A 26 -1.624 -4.667 8.264 1.00 0.00 C ATOM 363 NZ LYS A 26 -2.185 -5.410 9.426 1.00 0.00 N ATOM 0 H LYS A 26 -4.035 -3.174 4.015 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.097 -0.811 4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.199 -2.070 6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.720 -2.777 6.317 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.263 -4.414 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.923 -3.848 5.889 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.480 -4.814 7.192 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.259 -5.957 6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.585 -4.960 8.113 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.625 -3.599 8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.619 -5.207 10.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.168 -5.112 9.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.160 -6.431 9.230 1.00 0.00 H new ATOM 377 N TYR A 27 -0.604 -2.597 3.720 1.00 0.00 N ATOM 378 CA TYR A 27 0.776 -2.519 3.256 1.00 0.00 C ATOM 379 C TYR A 27 0.949 -1.385 2.250 1.00 0.00 C ATOM 380 O TYR A 27 1.916 -0.624 2.314 1.00 0.00 O ATOM 381 CB TYR A 27 1.200 -3.845 2.625 1.00 0.00 C ATOM 382 CG TYR A 27 1.702 -4.860 3.627 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.816 -5.603 4.397 1.00 0.00 C ATOM 384 CD2 TYR A 27 3.064 -5.077 3.803 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.270 -6.530 5.314 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.527 -6.004 4.717 1.00 0.00 C ATOM 387 CZ TYR A 27 2.627 -6.727 5.470 1.00 0.00 C ATOM 388 OH TYR A 27 3.083 -7.651 6.382 1.00 0.00 O ATOM 0 H TYR A 27 -1.054 -3.497 3.555 1.00 0.00 H new ATOM 0 HA TYR A 27 1.411 -2.316 4.118 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.353 -4.268 2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.983 -3.654 1.891 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.247 -5.453 4.276 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.772 -4.511 3.215 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.567 -7.098 5.906 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.588 -6.161 4.841 1.00 0.00 H new ATOM 0 HH TYR A 27 4.063 -7.669 6.368 1.00 0.00 H new ATOM 398 N LEU A 28 0.005 -1.278 1.322 1.00 0.00 N ATOM 399 CA LEU A 28 0.051 -0.237 0.301 1.00 0.00 C ATOM 400 C LEU A 28 -0.071 1.148 0.929 1.00 0.00 C ATOM 401 O LEU A 28 0.821 1.986 0.790 1.00 0.00 O ATOM 402 CB LEU A 28 -1.069 -0.447 -0.720 1.00 0.00 C ATOM 403 CG LEU A 28 -1.313 0.705 -1.696 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.132 0.862 -2.641 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.598 0.479 -2.478 1.00 0.00 C ATOM 0 H LEU A 28 -0.801 -1.899 1.255 1.00 0.00 H new ATOM 0 HA LEU A 28 1.014 -0.302 -0.206 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.844 -1.344 -1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.995 -0.640 -0.179 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.418 1.626 -1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.323 1.686 -3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.769 1.071 -2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.005 -0.059 -3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.755 1.309 -3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.522 -0.451 -3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.439 0.417 -1.787 1.00 0.00 H new ATOM 417 N THR A 29 -1.181 1.382 1.623 1.00 0.00 N ATOM 418 CA THR A 29 -1.419 2.664 2.274 1.00 0.00 C ATOM 419 C THR A 29 -0.129 3.237 2.849 1.00 0.00 C ATOM 420 O THR A 29 0.303 4.324 2.465 1.00 0.00 O ATOM 421 CB THR A 29 -2.458 2.536 3.403 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.665 1.956 2.895 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.761 3.895 4.016 1.00 0.00 C ATOM 0 H THR A 29 -1.929 0.700 1.748 1.00 0.00 H new ATOM 0 HA THR A 29 -1.804 3.339 1.510 1.00 0.00 H new ATOM 0 HB THR A 29 -2.043 1.890 4.177 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.320 1.876 3.620 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.497 3.779 4.811 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.846 4.321 4.428 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.157 4.560 3.249 1.00 0.00 H new ATOM 431 N GLN A 30 0.483 2.498 3.770 1.00 0.00 N ATOM 432 CA GLN A 30 1.724 2.935 4.397 1.00 0.00 C ATOM 433 C GLN A 30 2.825 3.119 3.357 1.00 0.00 C ATOM 434 O GLN A 30 3.594 4.078 3.415 1.00 0.00 O ATOM 435 CB GLN A 30 2.170 1.923 5.454 1.00 0.00 C ATOM 436 CG GLN A 30 2.984 2.538 6.581 1.00 0.00 C ATOM 437 CD GLN A 30 2.115 3.085 7.697 1.00 0.00 C ATOM 438 OE1 GLN A 30 1.149 3.807 7.450 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.456 2.742 8.934 1.00 0.00 N ATOM 0 H GLN A 30 0.139 1.595 4.098 1.00 0.00 H new ATOM 0 HA GLN A 30 1.539 3.896 4.878 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.289 1.439 5.876 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.762 1.145 4.973 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.661 1.786 6.988 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.603 3.341 6.181 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.265 2.141 9.092 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.909 3.079 9.726 1.00 0.00 H new ATOM 448 N HIS A 31 2.893 2.193 2.406 1.00 0.00 N ATOM 449 CA HIS A 31 3.900 2.253 1.352 1.00 0.00 C ATOM 450 C HIS A 31 3.833 3.586 0.612 1.00 0.00 C ATOM 451 O HIS A 31 4.829 4.301 0.512 1.00 0.00 O ATOM 452 CB HIS A 31 3.707 1.099 0.367 1.00 0.00 C ATOM 453 CG HIS A 31 4.223 1.393 -1.008 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.403 0.872 -1.497 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.712 2.158 -2.001 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.595 1.305 -2.730 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.583 2.087 -3.060 1.00 0.00 N ATOM 0 H HIS A 31 2.264 1.393 2.343 1.00 0.00 H new ATOM 0 HA HIS A 31 4.882 2.164 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.211 0.214 0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.646 0.859 0.304 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.029 0.250 -0.986 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.790 2.720 -1.967 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.437 1.061 -3.361 1.00 0.00 H new ATOM 465 N GLU A 32 2.652 3.911 0.094 1.00 0.00 N ATOM 466 CA GLU A 32 2.457 5.157 -0.637 1.00 0.00 C ATOM 467 C GLU A 32 3.322 6.271 -0.056 1.00 0.00 C ATOM 468 O GLU A 32 3.869 7.094 -0.789 1.00 0.00 O ATOM 469 CB GLU A 32 0.984 5.570 -0.603 1.00 0.00 C ATOM 470 CG GLU A 32 0.086 4.691 -1.457 1.00 0.00 C ATOM 471 CD GLU A 32 -1.118 5.439 -1.998 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.639 6.321 -1.284 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.539 5.141 -3.135 1.00 0.00 O ATOM 0 H GLU A 32 1.817 3.329 0.167 1.00 0.00 H new ATOM 0 HA GLU A 32 2.756 4.991 -1.672 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.631 5.542 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.897 6.602 -0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.663 4.288 -2.289 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.254 3.842 -0.865 1.00 0.00 H new ATOM 480 N ARG A 33 3.440 6.291 1.268 1.00 0.00 N ATOM 481 CA ARG A 33 4.237 7.304 1.949 1.00 0.00 C ATOM 482 C ARG A 33 5.594 7.474 1.273 1.00 0.00 C ATOM 483 O ARG A 33 6.008 8.591 0.963 1.00 0.00 O ATOM 484 CB ARG A 33 4.431 6.927 3.419 1.00 0.00 C ATOM 485 CG ARG A 33 3.142 6.932 4.225 1.00 0.00 C ATOM 486 CD ARG A 33 3.417 7.069 5.714 1.00 0.00 C ATOM 487 NE ARG A 33 4.312 6.025 6.204 1.00 0.00 N ATOM 488 CZ ARG A 33 4.355 5.628 7.472 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.557 6.187 8.371 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.196 4.671 7.841 1.00 0.00 N ATOM 0 H ARG A 33 2.994 5.617 1.890 1.00 0.00 H new ATOM 0 HA ARG A 33 3.701 8.251 1.891 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.880 5.935 3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.136 7.623 3.874 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.508 7.754 3.894 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.592 6.010 4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.857 8.046 5.913 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.476 7.026 6.262 1.00 0.00 H new ATOM 0 HE ARG A 33 4.939 5.575 5.537 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.909 6.923 8.090 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.591 5.881 9.344 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.811 4.239 7.152 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.228 4.367 8.814 1.00 0.00 H new ATOM 504 N ILE A 34 6.281 6.359 1.048 1.00 0.00 N ATOM 505 CA ILE A 34 7.590 6.385 0.408 1.00 0.00 C ATOM 506 C ILE A 34 7.658 7.470 -0.661 1.00 0.00 C ATOM 507 O ILE A 34 8.718 8.044 -0.912 1.00 0.00 O ATOM 508 CB ILE A 34 7.931 5.027 -0.233 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.118 4.824 -1.513 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.669 3.896 0.751 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.557 3.626 -2.325 1.00 0.00 C ATOM 0 H ILE A 34 5.953 5.427 1.299 1.00 0.00 H new ATOM 0 HA ILE A 34 8.318 6.602 1.189 1.00 0.00 H new ATOM 0 HB ILE A 34 8.990 5.020 -0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.066 4.709 -1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.197 5.719 -2.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.915 2.943 0.283 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.287 4.035 1.638 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.617 3.899 1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.937 3.544 -3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.600 3.747 -2.618 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.451 2.722 -1.726 1.00 0.00 H new ATOM 523 N HIS A 35 6.519 7.748 -1.287 1.00 0.00 N ATOM 524 CA HIS A 35 6.449 8.768 -2.329 1.00 0.00 C ATOM 525 C HIS A 35 6.235 10.151 -1.721 1.00 0.00 C ATOM 526 O HIS A 35 5.430 10.941 -2.216 1.00 0.00 O ATOM 527 CB HIS A 35 5.319 8.448 -3.309 1.00 0.00 C ATOM 528 CG HIS A 35 5.339 7.035 -3.806 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.408 6.493 -4.487 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.414 6.052 -3.715 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.138 5.237 -4.796 1.00 0.00 C ATOM 532 NE2 HIS A 35 4.934 4.944 -4.339 1.00 0.00 N ATOM 0 H HIS A 35 5.633 7.282 -1.092 1.00 0.00 H new ATOM 0 HA HIS A 35 7.397 8.770 -2.867 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.362 8.640 -2.823 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.385 9.125 -4.161 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.447 6.125 -3.240 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.791 4.564 -5.332 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.467 4.042 -4.434 1.00 0.00 H new