USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=12 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 -50:sc= 0.59 USER MOD Set 1.2: A 18 CYS SG : rot -56:sc= -0.728 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.18! K(o=-6!,f=-9.3) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -2.66! K(o=-6!,f=-8.2) USER MOD Single : A 14 LYS NZ :NH3+ -119:sc= -0.0947 (180deg=-1.76!) USER MOD Single : A 16 ASN : amide:sc= 0.68 K(o=0.68,f=-4.2!) USER MOD Single : A 17 LYS NZ :NH3+ -162:sc= -0.0514 (180deg=-0.26) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.069 (180deg=-0.437) 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 180:sc= 0 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 76:sc= 0.187 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.876 -3.799 -4.808 1.00 0.00 N ATOM 154 CA PHE A 13 -4.478 -2.446 -4.436 1.00 0.00 C ATOM 155 C PHE A 13 -3.202 -2.034 -5.165 1.00 0.00 C ATOM 156 O PHE A 13 -2.098 -2.406 -4.767 1.00 0.00 O ATOM 157 CB PHE A 13 -4.267 -2.351 -2.923 1.00 0.00 C ATOM 158 CG PHE A 13 -5.533 -2.512 -2.130 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.526 -1.547 -2.183 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.730 -3.627 -1.332 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.692 -1.691 -1.455 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.894 -3.777 -0.602 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.876 -2.807 -0.663 1.00 0.00 C ATOM 0 HA PHE A 13 -5.278 -1.766 -4.728 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.555 -3.116 -2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.820 -1.386 -2.686 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.387 -0.672 -2.801 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.965 -4.388 -1.280 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.458 -0.932 -1.506 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.036 -4.652 0.016 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.786 -2.921 -0.092 1.00 0.00 H new ATOM 173 N LYS A 14 -3.363 -1.263 -6.235 1.00 0.00 N ATOM 174 CA LYS A 14 -2.226 -0.799 -7.021 1.00 0.00 C ATOM 175 C LYS A 14 -1.897 0.654 -6.696 1.00 0.00 C ATOM 176 O LYS A 14 -2.776 1.516 -6.696 1.00 0.00 O ATOM 177 CB LYS A 14 -2.520 -0.944 -8.516 1.00 0.00 C ATOM 178 CG LYS A 14 -1.330 -0.624 -9.404 1.00 0.00 C ATOM 179 CD LYS A 14 -1.655 -0.841 -10.872 1.00 0.00 C ATOM 180 CE LYS A 14 -0.420 -1.245 -11.663 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.238 -2.723 -11.690 1.00 0.00 N ATOM 0 H LYS A 14 -4.270 -0.946 -6.578 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.364 -1.415 -6.765 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.848 -1.964 -8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.347 -0.286 -8.780 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.026 0.411 -9.247 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.485 -1.251 -9.121 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.418 -1.614 -10.966 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.074 0.073 -11.292 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.504 -0.871 -12.683 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.462 -0.778 -11.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.669 -2.969 -11.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.014 -3.178 -11.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.241 -3.055 -12.675 1.00 0.00 H new ATOM 195 N CYS A 15 -0.624 0.920 -6.419 1.00 0.00 N ATOM 196 CA CYS A 15 -0.178 2.269 -6.093 1.00 0.00 C ATOM 197 C CYS A 15 -0.402 3.216 -7.269 1.00 0.00 C ATOM 198 O CYS A 15 -0.199 2.845 -8.424 1.00 0.00 O ATOM 199 CB CYS A 15 1.302 2.260 -5.706 1.00 0.00 C ATOM 200 SG CYS A 15 1.821 3.699 -4.716 1.00 0.00 S ATOM 0 H CYS A 15 0.116 0.218 -6.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.766 2.624 -5.247 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.514 1.350 -5.144 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.904 2.221 -6.614 1.00 0.00 H new ATOM 0 HG CYS A 15 1.421 4.792 -5.296 1.00 0.00 H new ATOM 205 N ASN A 16 -0.821 4.440 -6.965 1.00 0.00 N ATOM 206 CA ASN A 16 -1.072 5.440 -7.997 1.00 0.00 C ATOM 207 C ASN A 16 0.174 6.281 -8.254 1.00 0.00 C ATOM 208 O ASN A 16 0.087 7.408 -8.741 1.00 0.00 O ATOM 209 CB ASN A 16 -2.236 6.344 -7.587 1.00 0.00 C ATOM 210 CG ASN A 16 -2.027 6.973 -6.223 1.00 0.00 C ATOM 211 OD1 ASN A 16 -1.854 6.273 -5.224 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.044 8.300 -6.174 1.00 0.00 N ATOM 0 H ASN A 16 -0.994 4.763 -6.013 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.332 4.919 -8.918 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.361 7.130 -8.331 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -3.158 5.763 -7.579 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.910 8.779 -5.284 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.191 8.840 -7.027 1.00 0.00 H new ATOM 219 N LYS A 17 1.335 5.725 -7.923 1.00 0.00 N ATOM 220 CA LYS A 17 2.601 6.422 -8.120 1.00 0.00 C ATOM 221 C LYS A 17 3.625 5.512 -8.791 1.00 0.00 C ATOM 222 O LYS A 17 4.182 5.852 -9.835 1.00 0.00 O ATOM 223 CB LYS A 17 3.146 6.919 -6.779 1.00 0.00 C ATOM 224 CG LYS A 17 2.577 8.261 -6.350 1.00 0.00 C ATOM 225 CD LYS A 17 2.831 8.529 -4.876 1.00 0.00 C ATOM 226 CE LYS A 17 2.443 9.949 -4.493 1.00 0.00 C ATOM 227 NZ LYS A 17 3.308 10.960 -5.162 1.00 0.00 N ATOM 0 H LYS A 17 1.425 4.794 -7.517 1.00 0.00 H new ATOM 0 HA LYS A 17 2.419 7.277 -8.771 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.926 6.178 -6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.231 6.998 -6.844 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.025 9.055 -6.948 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.505 8.282 -6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.263 7.820 -4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.885 8.366 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.402 10.126 -4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.517 10.067 -3.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.229 11.869 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.297 10.639 -5.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.003 11.079 -6.149 1.00 0.00 H new ATOM 241 N CYS A 18 3.867 4.355 -8.186 1.00 0.00 N ATOM 242 CA CYS A 18 4.823 3.395 -8.725 1.00 0.00 C ATOM 243 C CYS A 18 4.115 2.334 -9.563 1.00 0.00 C ATOM 244 O CYS A 18 4.710 1.739 -10.460 1.00 0.00 O ATOM 245 CB CYS A 18 5.603 2.727 -7.590 1.00 0.00 C ATOM 246 SG CYS A 18 4.552 2.022 -6.281 1.00 0.00 S ATOM 0 H CYS A 18 3.414 4.059 -7.321 1.00 0.00 H new ATOM 0 HA CYS A 18 5.519 3.935 -9.367 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.225 1.935 -8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.276 3.460 -7.145 1.00 0.00 H new ATOM 0 HG CYS A 18 3.780 2.950 -5.798 1.00 0.00 H new ATOM 251 N GLU A 19 2.840 2.104 -9.262 1.00 0.00 N ATOM 252 CA GLU A 19 2.052 1.115 -9.987 1.00 0.00 C ATOM 253 C GLU A 19 2.473 -0.302 -9.608 1.00 0.00 C ATOM 254 O GLU A 19 2.537 -1.191 -10.456 1.00 0.00 O ATOM 255 CB GLU A 19 2.203 1.317 -11.497 1.00 0.00 C ATOM 256 CG GLU A 19 2.104 2.770 -11.930 1.00 0.00 C ATOM 257 CD GLU A 19 0.670 3.255 -12.020 1.00 0.00 C ATOM 258 OE1 GLU A 19 -0.060 2.781 -12.916 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.278 4.108 -11.197 1.00 0.00 O ATOM 0 H GLU A 19 2.332 2.589 -8.522 1.00 0.00 H new ATOM 0 HA GLU A 19 1.006 1.250 -9.712 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.166 0.917 -11.814 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.434 0.740 -12.011 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.651 3.394 -11.223 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.586 2.890 -12.900 1.00 0.00 H new ATOM 266 N LYS A 20 2.761 -0.504 -8.326 1.00 0.00 N ATOM 267 CA LYS A 20 3.176 -1.811 -7.832 1.00 0.00 C ATOM 268 C LYS A 20 2.040 -2.493 -7.077 1.00 0.00 C ATOM 269 O LYS A 20 1.577 -1.997 -6.049 1.00 0.00 O ATOM 270 CB LYS A 20 4.396 -1.669 -6.919 1.00 0.00 C ATOM 271 CG LYS A 20 5.721 -1.763 -7.655 1.00 0.00 C ATOM 272 CD LYS A 20 6.892 -1.843 -6.690 1.00 0.00 C ATOM 273 CE LYS A 20 8.192 -1.416 -7.353 1.00 0.00 C ATOM 274 NZ LYS A 20 8.199 0.037 -7.676 1.00 0.00 N ATOM 0 H LYS A 20 2.714 0.222 -7.611 1.00 0.00 H new ATOM 0 HA LYS A 20 3.441 -2.429 -8.690 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.344 -0.710 -6.403 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.359 -2.445 -6.154 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.719 -2.642 -8.299 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.841 -0.894 -8.302 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.697 -1.207 -5.826 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.990 -2.863 -6.319 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.029 -1.645 -6.693 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.340 -1.992 -8.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.180 0.363 -7.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.679 0.198 -8.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.743 0.566 -6.906 1.00 0.00 H new ATOM 288 N THR A 21 1.594 -3.634 -7.593 1.00 0.00 N ATOM 289 CA THR A 21 0.512 -4.385 -6.968 1.00 0.00 C ATOM 290 C THR A 21 0.941 -4.946 -5.617 1.00 0.00 C ATOM 291 O THR A 21 2.031 -5.503 -5.483 1.00 0.00 O ATOM 292 CB THR A 21 0.040 -5.543 -7.866 1.00 0.00 C ATOM 293 OG1 THR A 21 1.161 -6.335 -8.275 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.689 -5.015 -9.093 1.00 0.00 C ATOM 0 H THR A 21 1.966 -4.059 -8.443 1.00 0.00 H new ATOM 0 HA THR A 21 -0.314 -3.688 -6.823 1.00 0.00 H new ATOM 0 HB THR A 21 -0.650 -6.161 -7.291 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.852 -7.070 -8.844 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.013 -5.852 -9.712 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.559 -4.438 -8.779 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.018 -4.377 -9.668 1.00 0.00 H new ATOM 302 N PHE A 22 0.078 -4.796 -4.618 1.00 0.00 N ATOM 303 CA PHE A 22 0.368 -5.289 -3.277 1.00 0.00 C ATOM 304 C PHE A 22 -0.632 -6.365 -2.864 1.00 0.00 C ATOM 305 O PHE A 22 -1.557 -6.686 -3.610 1.00 0.00 O ATOM 306 CB PHE A 22 0.339 -4.136 -2.270 1.00 0.00 C ATOM 307 CG PHE A 22 1.451 -3.145 -2.462 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.673 -3.324 -1.834 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.274 -2.033 -3.270 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.698 -2.413 -2.009 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.295 -1.120 -3.449 1.00 0.00 C ATOM 312 CZ PHE A 22 3.508 -1.309 -2.817 1.00 0.00 C ATOM 0 H PHE A 22 -0.828 -4.337 -4.712 1.00 0.00 H new ATOM 0 HA PHE A 22 1.365 -5.730 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.617 -3.618 -2.350 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.397 -4.544 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.827 -4.185 -1.200 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.327 -1.879 -3.765 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.646 -2.564 -1.515 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.145 -0.259 -4.083 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.307 -0.595 -2.954 1.00 0.00 H new ATOM 322 N SER A 23 -0.438 -6.918 -1.671 1.00 0.00 N ATOM 323 CA SER A 23 -1.320 -7.961 -1.160 1.00 0.00 C ATOM 324 C SER A 23 -2.481 -7.355 -0.377 1.00 0.00 C ATOM 325 O SER A 23 -3.648 -7.594 -0.692 1.00 0.00 O ATOM 326 CB SER A 23 -0.538 -8.927 -0.268 1.00 0.00 C ATOM 327 OG SER A 23 -1.235 -10.151 -0.108 1.00 0.00 O ATOM 0 H SER A 23 0.322 -6.661 -1.040 1.00 0.00 H new ATOM 0 HA SER A 23 -1.725 -8.509 -2.011 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.442 -9.118 -0.705 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.369 -8.471 0.707 1.00 0.00 H new ATOM 0 HG SER A 23 -0.714 -10.752 0.465 1.00 0.00 H new ATOM 333 N CYS A 24 -2.153 -6.571 0.644 1.00 0.00 N ATOM 334 CA CYS A 24 -3.168 -5.931 1.474 1.00 0.00 C ATOM 335 C CYS A 24 -3.155 -4.419 1.278 1.00 0.00 C ATOM 336 O CYS A 24 -2.250 -3.872 0.648 1.00 0.00 O ATOM 337 CB CYS A 24 -2.938 -6.268 2.948 1.00 0.00 C ATOM 338 SG CYS A 24 -3.087 -8.028 3.334 1.00 0.00 S ATOM 0 H CYS A 24 -1.192 -6.363 0.917 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.143 -6.311 1.170 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.944 -5.926 3.237 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.654 -5.712 3.553 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.874 -8.214 4.603 1.00 0.00 H new ATOM 344 N SER A 25 -4.167 -3.749 1.820 1.00 0.00 N ATOM 345 CA SER A 25 -4.276 -2.299 1.700 1.00 0.00 C ATOM 346 C SER A 25 -3.302 -1.602 2.644 1.00 0.00 C ATOM 347 O SER A 25 -2.607 -0.662 2.256 1.00 0.00 O ATOM 348 CB SER A 25 -5.706 -1.848 2.000 1.00 0.00 C ATOM 349 OG SER A 25 -5.856 -0.454 1.790 1.00 0.00 O ATOM 0 H SER A 25 -4.923 -4.187 2.346 1.00 0.00 H new ATOM 0 HA SER A 25 -4.023 -2.023 0.676 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.403 -2.392 1.363 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.959 -2.093 3.032 1.00 0.00 H new ATOM 0 HG SER A 25 -6.779 -0.191 1.987 1.00 0.00 H new ATOM 355 N LYS A 26 -3.256 -2.068 3.888 1.00 0.00 N ATOM 356 CA LYS A 26 -2.367 -1.491 4.889 1.00 0.00 C ATOM 357 C LYS A 26 -0.951 -1.345 4.340 1.00 0.00 C ATOM 358 O LYS A 26 -0.396 -0.246 4.314 1.00 0.00 O ATOM 359 CB LYS A 26 -2.350 -2.362 6.147 1.00 0.00 C ATOM 360 CG LYS A 26 -1.551 -1.762 7.292 1.00 0.00 C ATOM 361 CD LYS A 26 -1.043 -2.835 8.240 1.00 0.00 C ATOM 362 CE LYS A 26 0.250 -2.411 8.920 1.00 0.00 C ATOM 363 NZ LYS A 26 0.718 -3.426 9.904 1.00 0.00 N ATOM 0 H LYS A 26 -3.825 -2.844 4.227 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.742 -0.500 5.145 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.375 -2.527 6.478 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.934 -3.338 5.897 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.707 -1.199 6.892 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.174 -1.056 7.841 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.801 -3.044 8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.879 -3.761 7.689 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.022 -2.253 8.167 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.098 -1.458 9.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.601 -3.100 10.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.007 -3.559 10.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.887 -4.329 9.417 1.00 0.00 H new ATOM 377 N TYR A 27 -0.373 -2.457 3.902 1.00 0.00 N ATOM 378 CA TYR A 27 0.978 -2.452 3.354 1.00 0.00 C ATOM 379 C TYR A 27 1.153 -1.321 2.346 1.00 0.00 C ATOM 380 O TYR A 27 2.150 -0.598 2.372 1.00 0.00 O ATOM 381 CB TYR A 27 1.287 -3.795 2.690 1.00 0.00 C ATOM 382 CG TYR A 27 1.386 -4.945 3.666 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.225 -4.873 4.771 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.641 -6.104 3.483 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.320 -5.922 5.666 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.729 -7.156 4.373 1.00 0.00 C ATOM 387 CZ TYR A 27 1.569 -7.061 5.463 1.00 0.00 C ATOM 388 OH TYR A 27 1.660 -8.108 6.351 1.00 0.00 O ATOM 0 H TYR A 27 -0.819 -3.374 3.916 1.00 0.00 H new ATOM 0 HA TYR A 27 1.675 -2.292 4.176 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.510 -4.016 1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.226 -3.712 2.142 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.813 -3.982 4.933 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.018 -6.183 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.978 -5.850 6.519 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.143 -8.049 4.216 1.00 0.00 H new ATOM 0 HH TYR A 27 1.066 -8.833 6.064 1.00 0.00 H new ATOM 398 N LEU A 28 0.176 -1.172 1.458 1.00 0.00 N ATOM 399 CA LEU A 28 0.219 -0.129 0.440 1.00 0.00 C ATOM 400 C LEU A 28 0.156 1.256 1.076 1.00 0.00 C ATOM 401 O LEU A 28 1.057 2.076 0.897 1.00 0.00 O ATOM 402 CB LEU A 28 -0.937 -0.302 -0.546 1.00 0.00 C ATOM 403 CG LEU A 28 -1.185 0.865 -1.503 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.044 1.122 -2.361 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.400 0.590 -2.376 1.00 0.00 C ATOM 0 H LEU A 28 -0.656 -1.761 1.423 1.00 0.00 H new ATOM 0 HA LEU A 28 1.163 -0.220 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.752 -1.198 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.850 -0.479 0.023 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.383 1.759 -0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.151 1.956 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.891 1.365 -1.720 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.274 0.230 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.561 1.431 -3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.232 -0.316 -2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.279 0.457 -1.745 1.00 0.00 H new ATOM 417 N THR A 29 -0.914 1.510 1.824 1.00 0.00 N ATOM 418 CA THR A 29 -1.095 2.794 2.488 1.00 0.00 C ATOM 419 C THR A 29 0.223 3.311 3.055 1.00 0.00 C ATOM 420 O THR A 29 0.686 4.390 2.686 1.00 0.00 O ATOM 421 CB THR A 29 -2.127 2.697 3.627 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.375 2.213 3.118 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.334 4.052 4.287 1.00 0.00 C ATOM 0 H THR A 29 -1.668 0.842 1.985 1.00 0.00 H new ATOM 0 HA THR A 29 -1.461 3.490 1.734 1.00 0.00 H new ATOM 0 HB THR A 29 -1.746 2.001 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.309 1.249 2.953 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.067 3.958 5.088 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.388 4.404 4.700 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.695 4.766 3.547 1.00 0.00 H new ATOM 431 N GLN A 30 0.822 2.533 3.951 1.00 0.00 N ATOM 432 CA GLN A 30 2.087 2.913 4.568 1.00 0.00 C ATOM 433 C GLN A 30 3.175 3.088 3.514 1.00 0.00 C ATOM 434 O GLN A 30 3.995 4.003 3.598 1.00 0.00 O ATOM 435 CB GLN A 30 2.516 1.861 5.591 1.00 0.00 C ATOM 436 CG GLN A 30 3.744 2.258 6.395 1.00 0.00 C ATOM 437 CD GLN A 30 3.967 1.366 7.600 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.027 0.142 7.478 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.091 1.976 8.773 1.00 0.00 N ATOM 0 H GLN A 30 0.452 1.636 4.266 1.00 0.00 H new ATOM 0 HA GLN A 30 1.943 3.866 5.077 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.689 1.674 6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.719 0.924 5.073 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.623 2.219 5.751 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.638 3.291 6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.035 2.993 8.827 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.243 1.428 9.620 1.00 0.00 H new ATOM 448 N HIS A 31 3.178 2.204 2.521 1.00 0.00 N ATOM 449 CA HIS A 31 4.167 2.260 1.450 1.00 0.00 C ATOM 450 C HIS A 31 4.122 3.610 0.740 1.00 0.00 C ATOM 451 O HIS A 31 5.133 4.304 0.642 1.00 0.00 O ATOM 452 CB HIS A 31 3.926 1.134 0.444 1.00 0.00 C ATOM 453 CG HIS A 31 4.411 1.450 -0.937 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.532 0.868 -1.492 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.921 2.291 -1.877 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.710 1.339 -2.713 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.746 2.205 -2.971 1.00 0.00 N ATOM 0 H HIS A 31 2.507 1.441 2.436 1.00 0.00 H new ATOM 0 HA HIS A 31 5.154 2.135 1.894 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.423 0.230 0.797 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.859 0.916 0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.044 2.914 -1.784 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.508 1.063 -3.386 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.633 2.725 -3.841 1.00 0.00 H new ATOM 465 N GLU A 32 2.942 3.975 0.246 1.00 0.00 N ATOM 466 CA GLU A 32 2.767 5.241 -0.456 1.00 0.00 C ATOM 467 C GLU A 32 3.641 6.330 0.161 1.00 0.00 C ATOM 468 O GLU A 32 4.083 7.250 -0.528 1.00 0.00 O ATOM 469 CB GLU A 32 1.299 5.670 -0.422 1.00 0.00 C ATOM 470 CG GLU A 32 0.366 4.700 -1.128 1.00 0.00 C ATOM 471 CD GLU A 32 -1.067 5.196 -1.170 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.694 5.293 -0.094 1.00 0.00 O ATOM 473 OE2 GLU A 32 -1.561 5.486 -2.280 1.00 0.00 O ATOM 0 H GLU A 32 2.094 3.412 0.319 1.00 0.00 H new ATOM 0 HA GLU A 32 3.072 5.098 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.983 5.774 0.616 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.205 6.653 -0.884 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.720 4.537 -2.146 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.398 3.736 -0.621 1.00 0.00 H new ATOM 480 N ARG A 33 3.884 6.219 1.462 1.00 0.00 N ATOM 481 CA ARG A 33 4.703 7.194 2.173 1.00 0.00 C ATOM 482 C ARG A 33 6.065 7.350 1.504 1.00 0.00 C ATOM 483 O ARG A 33 6.514 8.466 1.239 1.00 0.00 O ATOM 484 CB ARG A 33 4.884 6.774 3.632 1.00 0.00 C ATOM 485 CG ARG A 33 3.576 6.634 4.393 1.00 0.00 C ATOM 486 CD ARG A 33 3.793 6.020 5.767 1.00 0.00 C ATOM 487 NE ARG A 33 2.696 6.323 6.682 1.00 0.00 N ATOM 488 CZ ARG A 33 2.743 6.090 7.989 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.827 5.554 8.531 1.00 0.00 N ATOM 490 NH2 ARG A 33 1.703 6.394 8.756 1.00 0.00 N ATOM 0 H ARG A 33 3.526 5.464 2.046 1.00 0.00 H new ATOM 0 HA ARG A 33 4.189 8.155 2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.417 5.823 3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.512 7.508 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.110 7.613 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.886 6.014 3.821 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.895 4.939 5.669 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.728 6.392 6.186 1.00 0.00 H new ATOM 0 HE ARG A 33 1.847 6.736 6.296 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.628 5.319 7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.861 5.376 9.535 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.867 6.807 8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.740 6.215 9.759 1.00 0.00 H new ATOM 504 N ILE A 34 6.719 6.225 1.235 1.00 0.00 N ATOM 505 CA ILE A 34 8.029 6.237 0.597 1.00 0.00 C ATOM 506 C ILE A 34 8.099 7.299 -0.496 1.00 0.00 C ATOM 507 O ILE A 34 9.178 7.786 -0.835 1.00 0.00 O ATOM 508 CB ILE A 34 8.371 4.865 -0.014 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.500 4.598 -1.243 1.00 0.00 C ATOM 510 CG2 ILE A 34 8.188 3.765 1.021 1.00 0.00 C ATOM 511 CD1 ILE A 34 8.181 3.749 -2.293 1.00 0.00 C ATOM 0 H ILE A 34 6.363 5.294 1.449 1.00 0.00 H new ATOM 0 HA ILE A 34 8.756 6.471 1.375 1.00 0.00 H new ATOM 0 HB ILE A 34 9.415 4.873 -0.327 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.582 4.103 -0.927 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.212 5.550 -1.688 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.433 2.801 0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.847 3.950 1.869 1.00 0.00 H new ATOM 0 HG23 ILE A 34 7.153 3.754 1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.505 3.600 -3.135 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.085 4.252 -2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.445 2.782 -1.864 1.00 0.00 H new ATOM 523 N HIS A 35 6.941 7.655 -1.042 1.00 0.00 N ATOM 524 CA HIS A 35 6.870 8.661 -2.096 1.00 0.00 C ATOM 525 C HIS A 35 6.725 10.059 -1.502 1.00 0.00 C ATOM 526 O HIS A 35 7.517 10.956 -1.795 1.00 0.00 O ATOM 527 CB HIS A 35 5.698 8.368 -3.032 1.00 0.00 C ATOM 528 CG HIS A 35 5.708 6.977 -3.586 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.776 6.451 -4.282 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.772 6.000 -3.543 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.496 5.212 -4.644 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.286 4.913 -4.207 1.00 0.00 N ATOM 0 H HIS A 35 6.039 7.262 -0.772 1.00 0.00 H new ATOM 0 HA HIS A 35 7.798 8.621 -2.666 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.764 8.529 -2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.716 9.079 -3.858 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.646 6.942 -4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.801 6.063 -3.074 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.146 4.555 -5.203 1.00 0.00 H new