USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=13 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 26 LYS NZ :NH3+ -127:sc= -0.501 (180deg=-2.23!) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -154:sc= -2.99! USER MOD Set 2.2: A 18 CYS SG : rot -133:sc= -0.266 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.89! K(o=-9!,f=-10) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -1.89! K(o=-9!,f=-10) USER MOD Single : A 14 LYS NZ :NH3+ -155:sc=-0.00415 (180deg=-0.538) USER MOD Single : A 16 ASN : amide:sc= -0.011 K(o=-0.011,f=-2.9!) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0982) 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 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 71:sc= 0.274 USER MOD Single : A 30 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.995 -3.866 -4.604 1.00 0.00 N ATOM 154 CA PHE A 13 -4.576 -2.532 -4.188 1.00 0.00 C ATOM 155 C PHE A 13 -3.263 -2.140 -4.859 1.00 0.00 C ATOM 156 O PHE A 13 -2.186 -2.558 -4.433 1.00 0.00 O ATOM 157 CB PHE A 13 -4.423 -2.475 -2.667 1.00 0.00 C ATOM 158 CG PHE A 13 -5.601 -3.036 -1.924 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.746 -2.278 -1.740 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.563 -4.321 -1.408 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.833 -2.791 -1.057 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.647 -4.840 -0.724 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.782 -4.074 -0.547 1.00 0.00 C ATOM 0 HA PHE A 13 -5.345 -1.824 -4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.527 -3.025 -2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.272 -1.439 -2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.790 -1.274 -2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.677 -4.924 -1.541 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.720 -2.190 -0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.606 -5.844 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.628 -4.477 -0.011 1.00 0.00 H new ATOM 173 N LYS A 14 -3.360 -1.335 -5.911 1.00 0.00 N ATOM 174 CA LYS A 14 -2.182 -0.885 -6.642 1.00 0.00 C ATOM 175 C LYS A 14 -1.850 0.564 -6.300 1.00 0.00 C ATOM 176 O LYS A 14 -2.744 1.375 -6.056 1.00 0.00 O ATOM 177 CB LYS A 14 -2.406 -1.026 -8.149 1.00 0.00 C ATOM 178 CG LYS A 14 -1.126 -0.956 -8.964 1.00 0.00 C ATOM 179 CD LYS A 14 -1.240 -1.755 -10.251 1.00 0.00 C ATOM 180 CE LYS A 14 -1.884 -0.936 -11.360 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.367 -0.903 -11.236 1.00 0.00 N ATOM 0 H LYS A 14 -4.244 -0.980 -6.277 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.341 -1.512 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.901 -1.977 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.082 -0.239 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.900 0.084 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.295 -1.337 -8.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.249 -2.082 -10.567 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.830 -2.654 -10.072 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.495 0.082 -11.333 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.610 -1.356 -12.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.790 -0.728 -12.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.705 -1.815 -10.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.644 -0.143 -10.583 1.00 0.00 H new ATOM 195 N CYS A 15 -0.561 0.884 -6.285 1.00 0.00 N ATOM 196 CA CYS A 15 -0.111 2.236 -5.974 1.00 0.00 C ATOM 197 C CYS A 15 -0.378 3.180 -7.143 1.00 0.00 C ATOM 198 O CYS A 15 -0.891 2.768 -8.182 1.00 0.00 O ATOM 199 CB CYS A 15 1.381 2.234 -5.636 1.00 0.00 C ATOM 200 SG CYS A 15 1.880 3.540 -4.468 1.00 0.00 S ATOM 0 H CYS A 15 0.192 0.225 -6.485 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.672 2.589 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.646 1.264 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.952 2.348 -6.558 1.00 0.00 H new ATOM 0 HG CYS A 15 3.134 3.829 -4.650 1.00 0.00 H new ATOM 205 N ASN A 16 -0.025 4.449 -6.964 1.00 0.00 N ATOM 206 CA ASN A 16 -0.226 5.452 -8.003 1.00 0.00 C ATOM 207 C ASN A 16 1.103 5.856 -8.634 1.00 0.00 C ATOM 208 O ASN A 16 1.309 5.690 -9.836 1.00 0.00 O ATOM 209 CB ASN A 16 -0.923 6.684 -7.423 1.00 0.00 C ATOM 210 CG ASN A 16 -2.368 6.410 -7.053 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.810 5.261 -7.040 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.112 7.468 -6.749 1.00 0.00 N ATOM 0 H ASN A 16 0.402 4.807 -6.109 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.857 5.016 -8.777 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.382 7.022 -6.539 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.884 7.496 -8.150 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.091 7.346 -6.492 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.704 8.402 -6.773 1.00 0.00 H new ATOM 219 N LYS A 17 2.004 6.387 -7.814 1.00 0.00 N ATOM 220 CA LYS A 17 3.315 6.813 -8.289 1.00 0.00 C ATOM 221 C LYS A 17 4.039 5.668 -8.988 1.00 0.00 C ATOM 222 O LYS A 17 4.264 5.708 -10.198 1.00 0.00 O ATOM 223 CB LYS A 17 4.160 7.329 -7.122 1.00 0.00 C ATOM 224 CG LYS A 17 3.926 8.795 -6.802 1.00 0.00 C ATOM 225 CD LYS A 17 2.763 8.977 -5.840 1.00 0.00 C ATOM 226 CE LYS A 17 2.483 10.448 -5.576 1.00 0.00 C ATOM 227 NZ LYS A 17 1.927 11.131 -6.777 1.00 0.00 N ATOM 0 H LYS A 17 1.850 6.533 -6.816 1.00 0.00 H new ATOM 0 HA LYS A 17 3.169 7.619 -9.008 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.942 6.733 -6.236 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.214 7.181 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.830 9.222 -6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.726 9.342 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.871 8.504 -6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.985 8.473 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.781 10.541 -4.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.404 10.944 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.577 12.073 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.672 11.229 -7.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.143 10.568 -7.165 1.00 0.00 H new ATOM 241 N CYS A 18 4.401 4.646 -8.220 1.00 0.00 N ATOM 242 CA CYS A 18 5.099 3.488 -8.765 1.00 0.00 C ATOM 243 C CYS A 18 4.128 2.558 -9.489 1.00 0.00 C ATOM 244 O CYS A 18 4.482 1.932 -10.487 1.00 0.00 O ATOM 245 CB CYS A 18 5.815 2.725 -7.649 1.00 0.00 C ATOM 246 SG CYS A 18 4.702 2.065 -6.366 1.00 0.00 S ATOM 0 H CYS A 18 4.222 4.596 -7.217 1.00 0.00 H new ATOM 0 HA CYS A 18 5.837 3.846 -9.483 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.375 1.900 -8.089 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.541 3.388 -7.179 1.00 0.00 H new ATOM 0 HG CYS A 18 5.179 2.349 -5.190 1.00 0.00 H new ATOM 251 N GLU A 19 2.904 2.476 -8.977 1.00 0.00 N ATOM 252 CA GLU A 19 1.883 1.624 -9.575 1.00 0.00 C ATOM 253 C GLU A 19 2.217 0.149 -9.370 1.00 0.00 C ATOM 254 O GLU A 19 2.123 -0.656 -10.297 1.00 0.00 O ATOM 255 CB GLU A 19 1.746 1.924 -11.069 1.00 0.00 C ATOM 256 CG GLU A 19 1.676 3.408 -11.388 1.00 0.00 C ATOM 257 CD GLU A 19 1.725 3.688 -12.877 1.00 0.00 C ATOM 258 OE1 GLU A 19 0.993 3.014 -13.632 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.494 4.582 -13.288 1.00 0.00 O ATOM 0 H GLU A 19 2.596 2.988 -8.151 1.00 0.00 H new ATOM 0 HA GLU A 19 0.935 1.837 -9.081 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.593 1.487 -11.598 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.848 1.437 -11.448 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.756 3.822 -10.975 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.504 3.920 -10.898 1.00 0.00 H new ATOM 266 N LYS A 20 2.610 -0.198 -8.149 1.00 0.00 N ATOM 267 CA LYS A 20 2.959 -1.575 -7.819 1.00 0.00 C ATOM 268 C LYS A 20 1.820 -2.261 -7.071 1.00 0.00 C ATOM 269 O LYS A 20 1.162 -1.652 -6.227 1.00 0.00 O ATOM 270 CB LYS A 20 4.233 -1.612 -6.973 1.00 0.00 C ATOM 271 CG LYS A 20 5.509 -1.513 -7.791 1.00 0.00 C ATOM 272 CD LYS A 20 6.710 -2.028 -7.016 1.00 0.00 C ATOM 273 CE LYS A 20 6.741 -3.548 -6.981 1.00 0.00 C ATOM 274 NZ LYS A 20 8.114 -4.069 -6.734 1.00 0.00 N ATOM 0 H LYS A 20 2.695 0.456 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 20 3.134 -2.112 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.207 -0.792 -6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.251 -2.538 -6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.397 -2.085 -8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.678 -0.475 -8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.626 -1.655 -7.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.681 -1.640 -5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.070 -3.907 -6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.368 -3.941 -7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.093 -5.109 -6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.749 -3.748 -7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.460 -3.715 -5.819 1.00 0.00 H new ATOM 288 N THR A 21 1.592 -3.532 -7.386 1.00 0.00 N ATOM 289 CA THR A 21 0.533 -4.300 -6.743 1.00 0.00 C ATOM 290 C THR A 21 1.020 -4.927 -5.442 1.00 0.00 C ATOM 291 O THR A 21 2.131 -5.453 -5.372 1.00 0.00 O ATOM 292 CB THR A 21 0.005 -5.413 -7.669 1.00 0.00 C ATOM 293 OG1 THR A 21 1.089 -6.238 -8.111 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.711 -4.820 -8.873 1.00 0.00 C ATOM 0 H THR A 21 2.126 -4.051 -8.082 1.00 0.00 H new ATOM 0 HA THR A 21 -0.276 -3.602 -6.526 1.00 0.00 H new ATOM 0 HB THR A 21 -0.705 -6.018 -7.105 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.745 -6.944 -8.697 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.075 -5.624 -9.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.553 -4.216 -8.535 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.019 -4.194 -9.436 1.00 0.00 H new ATOM 302 N PHE A 22 0.183 -4.868 -4.412 1.00 0.00 N ATOM 303 CA PHE A 22 0.529 -5.429 -3.112 1.00 0.00 C ATOM 304 C PHE A 22 -0.490 -6.483 -2.686 1.00 0.00 C ATOM 305 O PHE A 22 -1.503 -6.688 -3.354 1.00 0.00 O ATOM 306 CB PHE A 22 0.605 -4.322 -2.058 1.00 0.00 C ATOM 307 CG PHE A 22 1.617 -3.260 -2.377 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.294 -2.207 -3.218 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.891 -3.313 -1.836 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.225 -1.228 -3.514 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.826 -2.337 -2.128 1.00 0.00 C ATOM 312 CZ PHE A 22 3.491 -1.293 -2.967 1.00 0.00 C ATOM 0 H PHE A 22 -0.741 -4.437 -4.453 1.00 0.00 H new ATOM 0 HA PHE A 22 1.505 -5.906 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.377 -3.859 -1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.848 -4.766 -1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.304 -2.150 -3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.157 -4.127 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.962 -0.413 -4.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.816 -2.391 -1.701 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.218 -0.528 -3.195 1.00 0.00 H new ATOM 322 N SER A 23 -0.212 -7.149 -1.570 1.00 0.00 N ATOM 323 CA SER A 23 -1.101 -8.185 -1.056 1.00 0.00 C ATOM 324 C SER A 23 -2.293 -7.567 -0.331 1.00 0.00 C ATOM 325 O SER A 23 -3.446 -7.829 -0.675 1.00 0.00 O ATOM 326 CB SER A 23 -0.340 -9.116 -0.110 1.00 0.00 C ATOM 327 OG SER A 23 0.808 -9.657 -0.740 1.00 0.00 O ATOM 0 H SER A 23 0.622 -6.990 -1.004 1.00 0.00 H new ATOM 0 HA SER A 23 -1.473 -8.763 -1.902 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.043 -8.568 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.995 -9.924 0.215 1.00 0.00 H new ATOM 0 HG SER A 23 1.277 -10.247 -0.114 1.00 0.00 H new ATOM 333 N CYS A 24 -2.006 -6.747 0.673 1.00 0.00 N ATOM 334 CA CYS A 24 -3.053 -6.092 1.449 1.00 0.00 C ATOM 335 C CYS A 24 -3.001 -4.579 1.263 1.00 0.00 C ATOM 336 O CYS A 24 -1.968 -4.024 0.889 1.00 0.00 O ATOM 337 CB CYS A 24 -2.914 -6.441 2.931 1.00 0.00 C ATOM 338 SG CYS A 24 -3.600 -8.053 3.377 1.00 0.00 S ATOM 0 H CYS A 24 -1.057 -6.520 0.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.017 -6.452 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.858 -6.420 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.409 -5.671 3.523 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.433 -8.259 4.650 1.00 0.00 H new ATOM 344 N SER A 25 -4.124 -3.917 1.525 1.00 0.00 N ATOM 345 CA SER A 25 -4.208 -2.468 1.382 1.00 0.00 C ATOM 346 C SER A 25 -3.310 -1.768 2.398 1.00 0.00 C ATOM 347 O SER A 25 -2.731 -0.720 2.115 1.00 0.00 O ATOM 348 CB SER A 25 -5.654 -2.000 1.556 1.00 0.00 C ATOM 349 OG SER A 25 -6.143 -2.321 2.847 1.00 0.00 O ATOM 0 H SER A 25 -4.988 -4.361 1.837 1.00 0.00 H new ATOM 0 HA SER A 25 -3.867 -2.207 0.380 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.712 -0.923 1.399 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.284 -2.467 0.799 1.00 0.00 H new ATOM 0 HG SER A 25 -7.068 -2.010 2.933 1.00 0.00 H new ATOM 355 N LYS A 26 -3.200 -2.357 3.584 1.00 0.00 N ATOM 356 CA LYS A 26 -2.372 -1.793 4.644 1.00 0.00 C ATOM 357 C LYS A 26 -0.965 -1.498 4.137 1.00 0.00 C ATOM 358 O LYS A 26 -0.507 -0.355 4.177 1.00 0.00 O ATOM 359 CB LYS A 26 -2.306 -2.754 5.833 1.00 0.00 C ATOM 360 CG LYS A 26 -1.276 -2.360 6.878 1.00 0.00 C ATOM 361 CD LYS A 26 -1.224 -3.364 8.016 1.00 0.00 C ATOM 362 CE LYS A 26 -0.395 -4.585 7.645 1.00 0.00 C ATOM 363 NZ LYS A 26 -1.197 -5.592 6.896 1.00 0.00 N ATOM 0 H LYS A 26 -3.674 -3.225 3.835 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.827 -0.856 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.288 -2.804 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.076 -3.755 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.293 -2.286 6.412 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.517 -1.373 7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.800 -2.890 8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.236 -3.675 8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.457 -4.276 7.039 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.006 -5.041 8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.112 -6.519 7.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.195 -5.301 6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.844 -5.660 5.920 1.00 0.00 H new ATOM 377 N TYR A 27 -0.284 -2.533 3.659 1.00 0.00 N ATOM 378 CA TYR A 27 1.072 -2.385 3.144 1.00 0.00 C ATOM 379 C TYR A 27 1.144 -1.261 2.115 1.00 0.00 C ATOM 380 O TYR A 27 2.099 -0.483 2.093 1.00 0.00 O ATOM 381 CB TYR A 27 1.549 -3.696 2.518 1.00 0.00 C ATOM 382 CG TYR A 27 1.498 -4.873 3.465 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.189 -4.851 4.671 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.759 -6.008 3.155 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.145 -5.924 5.539 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.709 -7.086 4.018 1.00 0.00 C ATOM 387 CZ TYR A 27 1.403 -7.039 5.209 1.00 0.00 C ATOM 388 OH TYR A 27 1.357 -8.111 6.070 1.00 0.00 O ATOM 0 H TYR A 27 -0.649 -3.485 3.617 1.00 0.00 H new ATOM 0 HA TYR A 27 1.725 -2.131 3.979 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.935 -3.916 1.645 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.572 -3.569 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.770 -3.980 4.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.214 -6.048 2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.689 -5.890 6.472 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.130 -7.961 3.761 1.00 0.00 H new ATOM 0 HH TYR A 27 0.790 -8.813 5.688 1.00 0.00 H new ATOM 398 N LEU A 28 0.128 -1.182 1.264 1.00 0.00 N ATOM 399 CA LEU A 28 0.073 -0.153 0.231 1.00 0.00 C ATOM 400 C LEU A 28 -0.026 1.237 0.851 1.00 0.00 C ATOM 401 O LEU A 28 0.741 2.138 0.509 1.00 0.00 O ATOM 402 CB LEU A 28 -1.119 -0.396 -0.696 1.00 0.00 C ATOM 403 CG LEU A 28 -1.426 0.715 -1.701 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.266 0.895 -2.668 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.711 0.411 -2.457 1.00 0.00 C ATOM 0 H LEU A 28 -0.669 -1.818 1.268 1.00 0.00 H new ATOM 0 HA LEU A 28 0.994 -0.207 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.942 -1.319 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.005 -0.557 -0.081 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.563 1.647 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.502 1.690 -3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.633 1.160 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.097 -0.035 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.913 1.212 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.603 -0.531 -2.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.539 0.334 -1.752 1.00 0.00 H new ATOM 417 N THR A 29 -0.974 1.404 1.768 1.00 0.00 N ATOM 418 CA THR A 29 -1.173 2.683 2.437 1.00 0.00 C ATOM 419 C THR A 29 0.147 3.245 2.952 1.00 0.00 C ATOM 420 O THR A 29 0.589 4.309 2.520 1.00 0.00 O ATOM 421 CB THR A 29 -2.157 2.554 3.615 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.426 2.088 3.144 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.332 3.889 4.323 1.00 0.00 C ATOM 0 H THR A 29 -1.616 0.669 2.064 1.00 0.00 H new ATOM 0 HA THR A 29 -1.591 3.365 1.697 1.00 0.00 H new ATOM 0 HB THR A 29 -1.747 1.836 4.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.349 1.150 2.871 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.031 3.773 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.369 4.227 4.706 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.721 4.625 3.620 1.00 0.00 H new ATOM 431 N GLN A 30 0.772 2.523 3.877 1.00 0.00 N ATOM 432 CA GLN A 30 2.042 2.952 4.451 1.00 0.00 C ATOM 433 C GLN A 30 3.093 3.147 3.362 1.00 0.00 C ATOM 434 O GLN A 30 3.790 4.162 3.332 1.00 0.00 O ATOM 435 CB GLN A 30 2.536 1.927 5.473 1.00 0.00 C ATOM 436 CG GLN A 30 3.734 2.400 6.279 1.00 0.00 C ATOM 437 CD GLN A 30 4.584 1.253 6.790 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.635 0.184 6.182 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.256 1.469 7.915 1.00 0.00 N ATOM 0 H GLN A 30 0.420 1.639 4.245 1.00 0.00 H new ATOM 0 HA GLN A 30 1.881 3.907 4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.721 1.686 6.156 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.799 1.006 4.953 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.348 3.054 5.660 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.387 2.994 7.124 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.185 2.371 8.386 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.843 0.733 8.308 1.00 0.00 H new ATOM 448 N HIS A 31 3.201 2.169 2.468 1.00 0.00 N ATOM 449 CA HIS A 31 4.167 2.234 1.377 1.00 0.00 C ATOM 450 C HIS A 31 4.069 3.568 0.644 1.00 0.00 C ATOM 451 O HIS A 31 5.048 4.308 0.550 1.00 0.00 O ATOM 452 CB HIS A 31 3.939 1.082 0.397 1.00 0.00 C ATOM 453 CG HIS A 31 4.417 1.374 -0.992 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.539 0.789 -1.540 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.918 2.194 -1.946 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.710 1.238 -2.771 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.739 2.091 -3.042 1.00 0.00 N ATOM 0 H HIS A 31 2.632 1.323 2.478 1.00 0.00 H new ATOM 0 HA HIS A 31 5.166 2.146 1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.449 0.193 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.875 0.849 0.365 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.143 0.115 -1.069 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.038 2.814 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.508 0.955 -3.441 1.00 0.00 H new ATOM 465 N GLU A 32 2.882 3.868 0.126 1.00 0.00 N ATOM 466 CA GLU A 32 2.658 5.112 -0.601 1.00 0.00 C ATOM 467 C GLU A 32 3.486 6.247 -0.004 1.00 0.00 C ATOM 468 O GLU A 32 3.937 7.142 -0.718 1.00 0.00 O ATOM 469 CB GLU A 32 1.174 5.483 -0.577 1.00 0.00 C ATOM 470 CG GLU A 32 0.362 4.814 -1.674 1.00 0.00 C ATOM 471 CD GLU A 32 0.329 5.628 -2.953 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.255 6.437 -3.167 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.625 5.454 -3.741 1.00 0.00 O ATOM 0 H GLU A 32 2.061 3.267 0.196 1.00 0.00 H new ATOM 0 HA GLU A 32 2.971 4.960 -1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.755 5.210 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.077 6.564 -0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.783 3.831 -1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.657 4.656 -1.322 1.00 0.00 H new ATOM 480 N ARG A 33 3.681 6.201 1.310 1.00 0.00 N ATOM 481 CA ARG A 33 4.452 7.225 2.004 1.00 0.00 C ATOM 482 C ARG A 33 5.812 7.425 1.341 1.00 0.00 C ATOM 483 O ARG A 33 6.206 8.551 1.036 1.00 0.00 O ATOM 484 CB ARG A 33 4.641 6.844 3.474 1.00 0.00 C ATOM 485 CG ARG A 33 3.334 6.647 4.224 1.00 0.00 C ATOM 486 CD ARG A 33 2.697 7.978 4.593 1.00 0.00 C ATOM 487 NE ARG A 33 3.493 8.713 5.573 1.00 0.00 N ATOM 488 CZ ARG A 33 3.038 9.758 6.253 1.00 0.00 C ATOM 489 NH1 ARG A 33 1.798 10.189 6.063 1.00 0.00 N ATOM 490 NH2 ARG A 33 3.822 10.375 7.128 1.00 0.00 N ATOM 0 H ARG A 33 3.316 5.466 1.915 1.00 0.00 H new ATOM 0 HA ARG A 33 3.898 8.162 1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.225 5.925 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.222 7.621 3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.644 6.070 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.516 6.066 5.128 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.578 8.584 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.699 7.803 4.994 1.00 0.00 H new ATOM 0 HE ARG A 33 4.451 8.406 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.191 9.717 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.451 10.992 6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.776 10.046 7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.471 11.178 7.650 1.00 0.00 H new ATOM 504 N ILE A 34 6.524 6.325 1.122 1.00 0.00 N ATOM 505 CA ILE A 34 7.839 6.379 0.494 1.00 0.00 C ATOM 506 C ILE A 34 7.905 7.490 -0.547 1.00 0.00 C ATOM 507 O ILE A 34 8.951 8.110 -0.744 1.00 0.00 O ATOM 508 CB ILE A 34 8.198 5.040 -0.176 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.377 4.847 -1.453 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.966 3.885 0.787 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.845 3.687 -2.303 1.00 0.00 C ATOM 0 H ILE A 34 6.213 5.386 1.370 1.00 0.00 H new ATOM 0 HA ILE A 34 8.559 6.584 1.286 1.00 0.00 H new ATOM 0 HB ILE A 34 9.254 5.058 -0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.332 4.691 -1.184 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.421 5.761 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.225 2.946 0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.590 4.017 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.917 3.863 1.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.218 3.610 -3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.880 3.850 -2.603 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.775 2.763 -1.728 1.00 0.00 H new ATOM 523 N HIS A 35 6.782 7.739 -1.212 1.00 0.00 N ATOM 524 CA HIS A 35 6.711 8.778 -2.233 1.00 0.00 C ATOM 525 C HIS A 35 6.468 10.145 -1.601 1.00 0.00 C ATOM 526 O HIS A 35 7.293 11.052 -1.718 1.00 0.00 O ATOM 527 CB HIS A 35 5.602 8.463 -3.236 1.00 0.00 C ATOM 528 CG HIS A 35 5.644 7.059 -3.755 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.700 6.559 -4.489 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.754 6.045 -3.641 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.456 5.300 -4.805 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.282 4.964 -4.302 1.00 0.00 N ATOM 0 H HIS A 35 5.908 7.235 -1.062 1.00 0.00 H new ATOM 0 HA HIS A 35 7.667 8.804 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.636 8.638 -2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.676 9.154 -4.076 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.538 7.080 -4.747 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.805 6.080 -3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.106 4.655 -5.377 1.00 0.00 H new