USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= -0.558 USER MOD Set 2.2: A 18 CYS SG : rot -135:sc= -0.832 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -2.83! K(o=-6.8!,f=-9.3) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.54! K(o=-6.8!,f=-7.4) USER MOD Single : A 14 LYS NZ :NH3+ -116:sc= 0 (180deg=-0.485) USER MOD Single : A 16 ASN : amide:sc= -0.0187 K(o=-0.019,f=-0.67) 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= 0.0056 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot -170:sc= -3.46 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 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.635 -4.109 -4.717 1.00 0.00 N ATOM 154 CA PHE A 13 -4.376 -2.700 -4.443 1.00 0.00 C ATOM 155 C PHE A 13 -3.058 -2.258 -5.071 1.00 0.00 C ATOM 156 O PHE A 13 -1.984 -2.711 -4.673 1.00 0.00 O ATOM 157 CB PHE A 13 -4.345 -2.449 -2.934 1.00 0.00 C ATOM 158 CG PHE A 13 -5.557 -2.968 -2.215 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.675 -2.168 -2.046 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.578 -4.258 -1.707 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.792 -2.643 -1.385 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.692 -4.738 -1.046 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.800 -3.929 -0.883 1.00 0.00 C ATOM 0 HA PHE A 13 -5.183 -2.115 -4.885 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.455 -2.918 -2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.256 -1.378 -2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.674 -1.161 -2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.714 -4.894 -1.829 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.657 -2.009 -1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.697 -5.745 -0.657 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.671 -4.302 -0.364 1.00 0.00 H new ATOM 173 N LYS A 14 -3.147 -1.370 -6.056 1.00 0.00 N ATOM 174 CA LYS A 14 -1.963 -0.864 -6.740 1.00 0.00 C ATOM 175 C LYS A 14 -1.633 0.553 -6.282 1.00 0.00 C ATOM 176 O LYS A 14 -2.444 1.209 -5.627 1.00 0.00 O ATOM 177 CB LYS A 14 -2.176 -0.885 -8.255 1.00 0.00 C ATOM 178 CG LYS A 14 -0.885 -0.971 -9.050 1.00 0.00 C ATOM 179 CD LYS A 14 -1.137 -1.433 -10.476 1.00 0.00 C ATOM 180 CE LYS A 14 -1.669 -0.301 -11.342 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.156 -0.228 -11.308 1.00 0.00 N ATOM 0 H LYS A 14 -4.028 -0.986 -6.398 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.124 -1.513 -6.488 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.809 -1.734 -8.513 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.715 0.015 -8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.399 0.005 -9.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.200 -1.662 -8.559 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.211 -1.816 -10.905 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.851 -2.256 -10.472 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.251 0.646 -10.999 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.336 -0.443 -12.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.535 -0.422 -12.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.523 -0.933 -10.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.450 0.723 -11.006 1.00 0.00 H new ATOM 195 N CYS A 15 -0.440 1.020 -6.631 1.00 0.00 N ATOM 196 CA CYS A 15 -0.003 2.360 -6.257 1.00 0.00 C ATOM 197 C CYS A 15 -0.183 3.335 -7.418 1.00 0.00 C ATOM 198 O CYS A 15 -0.600 2.947 -8.508 1.00 0.00 O ATOM 199 CB CYS A 15 1.463 2.338 -5.819 1.00 0.00 C ATOM 200 SG CYS A 15 1.904 3.648 -4.633 1.00 0.00 S ATOM 0 H CYS A 15 0.243 0.490 -7.173 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.620 2.696 -5.423 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.683 1.369 -5.372 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.096 2.433 -6.701 1.00 0.00 H new ATOM 0 HG CYS A 15 2.972 4.264 -5.044 1.00 0.00 H new ATOM 205 N ASN A 16 0.134 4.602 -7.173 1.00 0.00 N ATOM 206 CA ASN A 16 0.007 5.633 -8.197 1.00 0.00 C ATOM 207 C ASN A 16 1.375 6.024 -8.747 1.00 0.00 C ATOM 208 O ASN A 16 1.650 5.858 -9.936 1.00 0.00 O ATOM 209 CB ASN A 16 -0.697 6.865 -7.626 1.00 0.00 C ATOM 210 CG ASN A 16 -0.397 8.122 -8.419 1.00 0.00 C ATOM 211 OD1 ASN A 16 0.466 8.916 -8.043 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.111 8.309 -9.523 1.00 0.00 N ATOM 0 H ASN A 16 0.480 4.940 -6.275 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.591 5.228 -9.013 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.773 6.693 -7.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.388 7.009 -6.591 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.954 9.137 -10.097 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.816 7.624 -9.796 1.00 0.00 H new ATOM 219 N LYS A 17 2.231 6.546 -7.875 1.00 0.00 N ATOM 220 CA LYS A 17 3.572 6.960 -8.270 1.00 0.00 C ATOM 221 C LYS A 17 4.323 5.810 -8.933 1.00 0.00 C ATOM 222 O LYS A 17 4.560 5.823 -10.141 1.00 0.00 O ATOM 223 CB LYS A 17 4.353 7.460 -7.054 1.00 0.00 C ATOM 224 CG LYS A 17 3.631 8.542 -6.269 1.00 0.00 C ATOM 225 CD LYS A 17 3.790 9.905 -6.922 1.00 0.00 C ATOM 226 CE LYS A 17 5.194 10.456 -6.726 1.00 0.00 C ATOM 227 NZ LYS A 17 5.228 11.941 -6.833 1.00 0.00 N ATOM 0 H LYS A 17 2.019 6.693 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 17 3.477 7.772 -8.991 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.557 6.618 -6.393 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.317 7.846 -7.386 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.572 8.294 -6.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.022 8.577 -5.252 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.574 9.827 -7.988 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.063 10.599 -6.500 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.569 10.154 -5.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.861 10.023 -7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.202 12.277 -6.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.894 12.229 -7.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.611 12.356 -6.105 1.00 0.00 H new ATOM 241 N CYS A 18 4.694 4.814 -8.135 1.00 0.00 N ATOM 242 CA CYS A 18 5.418 3.655 -8.643 1.00 0.00 C ATOM 243 C CYS A 18 4.503 2.767 -9.481 1.00 0.00 C ATOM 244 O CYS A 18 4.924 2.203 -10.490 1.00 0.00 O ATOM 245 CB CYS A 18 6.009 2.848 -7.485 1.00 0.00 C ATOM 246 SG CYS A 18 4.762 2.141 -6.360 1.00 0.00 S ATOM 0 H CYS A 18 4.505 4.787 -7.133 1.00 0.00 H new ATOM 0 HA CYS A 18 6.228 4.014 -9.278 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.616 2.039 -7.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.677 3.491 -6.912 1.00 0.00 H new ATOM 0 HG CYS A 18 5.123 2.347 -5.128 1.00 0.00 H new ATOM 251 N GLU A 19 3.249 2.650 -9.056 1.00 0.00 N ATOM 252 CA GLU A 19 2.275 1.830 -9.767 1.00 0.00 C ATOM 253 C GLU A 19 2.551 0.345 -9.550 1.00 0.00 C ATOM 254 O GLU A 19 2.534 -0.446 -10.494 1.00 0.00 O ATOM 255 CB GLU A 19 2.300 2.152 -11.263 1.00 0.00 C ATOM 256 CG GLU A 19 2.362 3.640 -11.564 1.00 0.00 C ATOM 257 CD GLU A 19 2.574 3.929 -13.038 1.00 0.00 C ATOM 258 OE1 GLU A 19 2.106 3.127 -13.873 1.00 0.00 O ATOM 259 OE2 GLU A 19 3.208 4.957 -13.355 1.00 0.00 O ATOM 0 H GLU A 19 2.884 3.112 -8.223 1.00 0.00 H new ATOM 0 HA GLU A 19 1.286 2.059 -9.370 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.161 1.662 -11.717 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.410 1.732 -11.732 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.437 4.112 -11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.172 4.090 -10.989 1.00 0.00 H new ATOM 266 N LYS A 20 2.808 -0.026 -8.301 1.00 0.00 N ATOM 267 CA LYS A 20 3.088 -1.416 -7.957 1.00 0.00 C ATOM 268 C LYS A 20 1.853 -2.090 -7.369 1.00 0.00 C ATOM 269 O LYS A 20 1.076 -1.465 -6.645 1.00 0.00 O ATOM 270 CB LYS A 20 4.247 -1.493 -6.962 1.00 0.00 C ATOM 271 CG LYS A 20 5.616 -1.501 -7.622 1.00 0.00 C ATOM 272 CD LYS A 20 6.695 -1.973 -6.661 1.00 0.00 C ATOM 273 CE LYS A 20 6.841 -3.486 -6.688 1.00 0.00 C ATOM 274 NZ LYS A 20 7.459 -4.006 -5.437 1.00 0.00 N ATOM 0 H LYS A 20 2.828 0.616 -7.509 1.00 0.00 H new ATOM 0 HA LYS A 20 3.367 -1.941 -8.871 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.187 -0.645 -6.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.138 -2.395 -6.359 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.596 -2.152 -8.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.856 -0.499 -7.976 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.646 -1.510 -6.924 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.451 -1.648 -5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.861 -3.943 -6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.452 -3.777 -7.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.541 -5.041 -5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.405 -3.590 -5.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.863 -3.751 -4.624 1.00 0.00 H new ATOM 288 N THR A 21 1.677 -3.370 -7.681 1.00 0.00 N ATOM 289 CA THR A 21 0.537 -4.129 -7.183 1.00 0.00 C ATOM 290 C THR A 21 0.845 -4.759 -5.830 1.00 0.00 C ATOM 291 O THR A 21 1.931 -5.299 -5.618 1.00 0.00 O ATOM 292 CB THR A 21 0.125 -5.237 -8.171 1.00 0.00 C ATOM 293 OG1 THR A 21 1.274 -5.999 -8.559 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.537 -4.644 -9.405 1.00 0.00 C ATOM 0 H THR A 21 2.310 -3.903 -8.277 1.00 0.00 H new ATOM 0 HA THR A 21 -0.288 -3.425 -7.073 1.00 0.00 H new ATOM 0 HB THR A 21 -0.592 -5.889 -7.672 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.004 -6.702 -9.186 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.819 -5.446 -10.087 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.428 -4.089 -9.109 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.160 -3.971 -9.904 1.00 0.00 H new ATOM 302 N PHE A 22 -0.117 -4.688 -4.916 1.00 0.00 N ATOM 303 CA PHE A 22 0.052 -5.251 -3.582 1.00 0.00 C ATOM 304 C PHE A 22 -1.084 -6.214 -3.250 1.00 0.00 C ATOM 305 O PHE A 22 -2.129 -6.206 -3.901 1.00 0.00 O ATOM 306 CB PHE A 22 0.111 -4.135 -2.537 1.00 0.00 C ATOM 307 CG PHE A 22 1.342 -3.281 -2.641 1.00 0.00 C ATOM 308 CD1 PHE A 22 2.523 -3.668 -2.027 1.00 0.00 C ATOM 309 CD2 PHE A 22 1.320 -2.092 -3.352 1.00 0.00 C ATOM 310 CE1 PHE A 22 3.658 -2.885 -2.120 1.00 0.00 C ATOM 311 CE2 PHE A 22 2.452 -1.306 -3.449 1.00 0.00 C ATOM 312 CZ PHE A 22 3.622 -1.702 -2.832 1.00 0.00 C ATOM 0 H PHE A 22 -1.022 -4.246 -5.075 1.00 0.00 H new ATOM 0 HA PHE A 22 0.991 -5.804 -3.565 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.770 -3.502 -2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.068 -4.577 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.557 -4.592 -1.469 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.408 -1.776 -3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.572 -3.198 -1.637 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.422 -0.382 -4.007 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.507 -1.088 -2.906 1.00 0.00 H new ATOM 322 N SER A 23 -0.872 -7.043 -2.233 1.00 0.00 N ATOM 323 CA SER A 23 -1.876 -8.016 -1.817 1.00 0.00 C ATOM 324 C SER A 23 -3.000 -7.337 -1.040 1.00 0.00 C ATOM 325 O SER A 23 -4.179 -7.539 -1.331 1.00 0.00 O ATOM 326 CB SER A 23 -1.233 -9.107 -0.958 1.00 0.00 C ATOM 327 OG SER A 23 -0.103 -9.666 -1.605 1.00 0.00 O ATOM 0 H SER A 23 -0.014 -7.061 -1.682 1.00 0.00 H new ATOM 0 HA SER A 23 -2.300 -8.471 -2.712 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.935 -8.689 0.004 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.963 -9.890 -0.753 1.00 0.00 H new ATOM 0 HG SER A 23 0.291 -10.359 -1.035 1.00 0.00 H new ATOM 333 N CYS A 24 -2.625 -6.533 -0.051 1.00 0.00 N ATOM 334 CA CYS A 24 -3.601 -5.825 0.770 1.00 0.00 C ATOM 335 C CYS A 24 -3.354 -4.320 0.731 1.00 0.00 C ATOM 336 O CYS A 24 -2.431 -3.850 0.067 1.00 0.00 O ATOM 337 CB CYS A 24 -3.544 -6.326 2.213 1.00 0.00 C ATOM 338 SG CYS A 24 -1.883 -6.328 2.929 1.00 0.00 S ATOM 0 H CYS A 24 -1.653 -6.355 0.202 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.593 -6.023 0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.193 -5.703 2.829 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.946 -7.339 2.251 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.901 -6.958 4.066 1.00 0.00 H new ATOM 344 N SER A 25 -4.188 -3.570 1.445 1.00 0.00 N ATOM 345 CA SER A 25 -4.064 -2.118 1.487 1.00 0.00 C ATOM 346 C SER A 25 -3.097 -1.688 2.586 1.00 0.00 C ATOM 347 O SER A 25 -2.264 -0.803 2.386 1.00 0.00 O ATOM 348 CB SER A 25 -5.433 -1.475 1.716 1.00 0.00 C ATOM 349 OG SER A 25 -5.455 -0.140 1.239 1.00 0.00 O ATOM 0 H SER A 25 -4.956 -3.944 2.002 1.00 0.00 H new ATOM 0 HA SER A 25 -3.669 -1.783 0.528 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.202 -2.058 1.209 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.672 -1.489 2.779 1.00 0.00 H new ATOM 0 HG SER A 25 -6.341 0.249 1.395 1.00 0.00 H new ATOM 355 N LYS A 26 -3.214 -2.320 3.749 1.00 0.00 N ATOM 356 CA LYS A 26 -2.351 -2.005 4.882 1.00 0.00 C ATOM 357 C LYS A 26 -0.902 -1.840 4.433 1.00 0.00 C ATOM 358 O LYS A 26 -0.116 -1.151 5.083 1.00 0.00 O ATOM 359 CB LYS A 26 -2.445 -3.105 5.942 1.00 0.00 C ATOM 360 CG LYS A 26 -1.989 -4.467 5.447 1.00 0.00 C ATOM 361 CD LYS A 26 -1.552 -5.360 6.597 1.00 0.00 C ATOM 362 CE LYS A 26 -0.240 -4.886 7.203 1.00 0.00 C ATOM 363 NZ LYS A 26 0.267 -5.832 8.235 1.00 0.00 N ATOM 0 H LYS A 26 -3.898 -3.054 3.932 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.689 -1.063 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.841 -2.820 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.477 -3.179 6.286 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.801 -4.947 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.163 -4.343 4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.326 -5.371 7.365 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.441 -6.384 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.505 -4.775 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.381 -3.902 7.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.162 -5.474 8.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.433 -5.919 9.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.426 -6.765 7.803 1.00 0.00 H new ATOM 377 N TYR A 27 -0.558 -2.473 3.317 1.00 0.00 N ATOM 378 CA TYR A 27 0.797 -2.396 2.782 1.00 0.00 C ATOM 379 C TYR A 27 0.919 -1.260 1.772 1.00 0.00 C ATOM 380 O TYR A 27 1.984 -0.658 1.623 1.00 0.00 O ATOM 381 CB TYR A 27 1.183 -3.722 2.125 1.00 0.00 C ATOM 382 CG TYR A 27 1.829 -4.704 3.076 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.828 -4.297 3.953 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.442 -6.038 3.098 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.422 -5.191 4.823 1.00 0.00 C ATOM 386 CE2 TYR A 27 2.029 -6.938 3.967 1.00 0.00 C ATOM 387 CZ TYR A 27 3.018 -6.510 4.827 1.00 0.00 C ATOM 388 OH TYR A 27 3.606 -7.404 5.692 1.00 0.00 O ATOM 0 H TYR A 27 -1.198 -3.045 2.765 1.00 0.00 H new ATOM 0 HA TYR A 27 1.478 -2.196 3.610 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.291 -4.178 1.696 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.868 -3.523 1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.145 -3.265 3.954 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.669 -6.378 2.424 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.198 -4.859 5.496 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.715 -7.971 3.972 1.00 0.00 H new ATOM 0 HH TYR A 27 3.206 -8.290 5.568 1.00 0.00 H new ATOM 398 N LEU A 28 -0.177 -0.971 1.080 1.00 0.00 N ATOM 399 CA LEU A 28 -0.195 0.094 0.084 1.00 0.00 C ATOM 400 C LEU A 28 -0.244 1.464 0.752 1.00 0.00 C ATOM 401 O LEU A 28 0.517 2.367 0.401 1.00 0.00 O ATOM 402 CB LEU A 28 -1.394 -0.074 -0.850 1.00 0.00 C ATOM 403 CG LEU A 28 -1.629 1.056 -1.853 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.444 1.185 -2.798 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.913 0.819 -2.634 1.00 0.00 C ATOM 0 H LEU A 28 -1.065 -1.460 1.190 1.00 0.00 H new ATOM 0 HA LEU A 28 0.724 0.028 -0.499 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.269 -1.004 -1.404 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.291 -0.184 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.731 1.990 -1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.629 1.994 -3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.457 1.403 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.310 0.251 -3.343 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.063 1.633 -3.343 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.841 -0.124 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.756 0.778 -1.944 1.00 0.00 H new ATOM 417 N THR A 29 -1.145 1.614 1.718 1.00 0.00 N ATOM 418 CA THR A 29 -1.294 2.873 2.436 1.00 0.00 C ATOM 419 C THR A 29 0.048 3.367 2.964 1.00 0.00 C ATOM 420 O THR A 29 0.557 4.398 2.524 1.00 0.00 O ATOM 421 CB THR A 29 -2.277 2.736 3.614 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.548 2.278 3.140 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.447 4.065 4.335 1.00 0.00 C ATOM 0 H THR A 29 -1.783 0.878 2.021 1.00 0.00 H new ATOM 0 HA THR A 29 -1.691 3.597 1.724 1.00 0.00 H new ATOM 0 HB THR A 29 -1.869 2.010 4.317 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.167 2.192 3.895 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.146 3.943 5.163 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.482 4.396 4.720 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.835 4.809 3.639 1.00 0.00 H new ATOM 431 N GLN A 30 0.617 2.624 3.909 1.00 0.00 N ATOM 432 CA GLN A 30 1.901 2.987 4.496 1.00 0.00 C ATOM 433 C GLN A 30 2.975 3.114 3.421 1.00 0.00 C ATOM 434 O GLN A 30 3.811 4.016 3.467 1.00 0.00 O ATOM 435 CB GLN A 30 2.322 1.948 5.535 1.00 0.00 C ATOM 436 CG GLN A 30 1.829 2.256 6.940 1.00 0.00 C ATOM 437 CD GLN A 30 2.244 1.204 7.949 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.206 1.388 8.696 1.00 0.00 O ATOM 439 NE2 GLN A 30 1.520 0.091 7.976 1.00 0.00 N ATOM 0 H GLN A 30 0.209 1.768 4.284 1.00 0.00 H new ATOM 0 HA GLN A 30 1.788 3.954 4.986 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.945 0.971 5.233 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.410 1.880 5.548 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.216 3.226 7.252 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.742 2.335 6.930 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.731 -0.020 7.339 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.753 -0.653 8.634 1.00 0.00 H new ATOM 448 N HIS A 31 2.946 2.203 2.453 1.00 0.00 N ATOM 449 CA HIS A 31 3.918 2.213 1.365 1.00 0.00 C ATOM 450 C HIS A 31 3.938 3.570 0.667 1.00 0.00 C ATOM 451 O HIS A 31 4.977 4.226 0.595 1.00 0.00 O ATOM 452 CB HIS A 31 3.596 1.112 0.355 1.00 0.00 C ATOM 453 CG HIS A 31 4.137 1.379 -1.016 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.217 0.703 -1.544 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.739 2.253 -1.969 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.461 1.152 -2.762 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.579 2.093 -3.045 1.00 0.00 N ATOM 0 H HIS A 31 2.261 1.449 2.400 1.00 0.00 H new ATOM 0 HA HIS A 31 4.904 2.028 1.790 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.001 0.167 0.719 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.514 0.993 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.745 -0.029 -1.068 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.915 2.947 -1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.249 0.808 -3.416 1.00 0.00 H new ATOM 465 N GLU A 32 2.784 3.983 0.153 1.00 0.00 N ATOM 466 CA GLU A 32 2.671 5.261 -0.541 1.00 0.00 C ATOM 467 C GLU A 32 3.529 6.325 0.137 1.00 0.00 C ATOM 468 O GLU A 32 4.020 7.248 -0.513 1.00 0.00 O ATOM 469 CB GLU A 32 1.211 5.716 -0.582 1.00 0.00 C ATOM 470 CG GLU A 32 0.451 5.216 -1.799 1.00 0.00 C ATOM 471 CD GLU A 32 0.549 6.163 -2.978 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.560 6.891 -3.073 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.385 6.177 -3.807 1.00 0.00 O ATOM 0 H GLU A 32 1.915 3.452 0.204 1.00 0.00 H new ATOM 0 HA GLU A 32 3.030 5.126 -1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.706 5.369 0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.178 6.805 -0.566 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.839 4.240 -2.089 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.598 5.077 -1.536 1.00 0.00 H new ATOM 480 N ARG A 33 3.704 6.190 1.448 1.00 0.00 N ATOM 481 CA ARG A 33 4.500 7.140 2.214 1.00 0.00 C ATOM 482 C ARG A 33 5.896 7.287 1.616 1.00 0.00 C ATOM 483 O ARG A 33 6.382 8.401 1.416 1.00 0.00 O ATOM 484 CB ARG A 33 4.604 6.692 3.673 1.00 0.00 C ATOM 485 CG ARG A 33 3.257 6.426 4.326 1.00 0.00 C ATOM 486 CD ARG A 33 2.627 7.708 4.847 1.00 0.00 C ATOM 487 NE ARG A 33 1.169 7.632 4.870 1.00 0.00 N ATOM 488 CZ ARG A 33 0.378 8.699 4.906 1.00 0.00 C ATOM 489 NH1 ARG A 33 0.903 9.917 4.924 1.00 0.00 N ATOM 490 NH2 ARG A 33 -0.940 8.549 4.925 1.00 0.00 N ATOM 0 H ARG A 33 3.305 5.432 2.001 1.00 0.00 H new ATOM 0 HA ARG A 33 4.002 8.109 2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.208 5.786 3.724 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.130 7.458 4.243 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.588 5.958 3.604 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.383 5.721 5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.995 7.910 5.853 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.936 8.544 4.220 1.00 0.00 H new ATOM 0 HE ARG A 33 0.734 6.709 4.858 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.916 10.036 4.910 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.294 10.735 4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.347 7.614 4.912 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.546 9.369 4.953 1.00 0.00 H new ATOM 504 N ILE A 34 6.535 6.157 1.333 1.00 0.00 N ATOM 505 CA ILE A 34 7.874 6.161 0.758 1.00 0.00 C ATOM 506 C ILE A 34 8.026 7.273 -0.275 1.00 0.00 C ATOM 507 O ILE A 34 9.126 7.774 -0.507 1.00 0.00 O ATOM 508 CB ILE A 34 8.205 4.811 0.094 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.460 4.675 -1.235 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.851 3.662 1.026 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.870 3.459 -2.036 1.00 0.00 C ATOM 0 H ILE A 34 6.147 5.227 1.493 1.00 0.00 H new ATOM 0 HA ILE A 34 8.569 6.334 1.579 1.00 0.00 H new ATOM 0 HB ILE A 34 9.276 4.774 -0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.389 4.626 -1.038 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.634 5.570 -1.833 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.091 2.715 0.543 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.423 3.753 1.949 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.786 3.694 1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.301 3.427 -2.965 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.934 3.515 -2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.670 2.557 -1.457 1.00 0.00 H new ATOM 523 N HIS A 35 6.912 7.656 -0.892 1.00 0.00 N ATOM 524 CA HIS A 35 6.921 8.711 -1.899 1.00 0.00 C ATOM 525 C HIS A 35 6.730 10.080 -1.253 1.00 0.00 C ATOM 526 O HIS A 35 5.629 10.631 -1.253 1.00 0.00 O ATOM 527 CB HIS A 35 5.823 8.466 -2.934 1.00 0.00 C ATOM 528 CG HIS A 35 5.792 7.061 -3.454 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.882 6.453 -4.041 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.797 6.145 -3.471 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.557 5.223 -4.398 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.297 5.011 -4.063 1.00 0.00 N ATOM 0 H HIS A 35 5.993 7.252 -0.712 1.00 0.00 H new ATOM 0 HA HIS A 35 7.890 8.695 -2.397 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.856 8.701 -2.489 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.964 9.151 -3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.796 6.280 -3.090 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.210 4.512 -4.881 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.780 4.146 -4.219 1.00 0.00 H new