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 24 CYS SG : rot 3:sc= 0.102 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= 0.0304 USER MOD Set 2.1: A 15 CYS SG : rot -153:sc= -0.099 USER MOD Set 2.2: A 18 CYS SG : rot -137:sc= -0.274 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.98! K(o=-4.9!,f=-5.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.56 X(o=-4.9,f=-5.1) USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 0 (180deg=-1.06) USER MOD Single : A 16 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.83) 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 26 LYS NZ :NH3+ 160:sc= -0.0334 (180deg=-0.288) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 97:sc= 1.13 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.755 -4.168 -4.455 1.00 0.00 N ATOM 154 CA PHE A 13 -4.258 -2.886 -3.969 1.00 0.00 C ATOM 155 C PHE A 13 -3.021 -2.451 -4.750 1.00 0.00 C ATOM 156 O PHE A 13 -1.907 -2.891 -4.467 1.00 0.00 O ATOM 157 CB PHE A 13 -3.928 -2.975 -2.478 1.00 0.00 C ATOM 158 CG PHE A 13 -5.042 -3.549 -1.651 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.208 -2.831 -1.439 1.00 0.00 C ATOM 160 CD2 PHE A 13 -4.924 -4.808 -1.084 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.235 -3.357 -0.679 1.00 0.00 C ATOM 162 CE2 PHE A 13 -5.948 -5.339 -0.323 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.105 -4.612 -0.119 1.00 0.00 C ATOM 0 HA PHE A 13 -5.040 -2.142 -4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.036 -3.588 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.687 -1.979 -2.107 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.315 -1.848 -1.873 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.021 -5.381 -1.239 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.139 -2.787 -0.523 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.844 -6.322 0.112 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.906 -5.024 0.477 1.00 0.00 H new ATOM 173 N LYS A 14 -3.226 -1.584 -5.736 1.00 0.00 N ATOM 174 CA LYS A 14 -2.130 -1.088 -6.560 1.00 0.00 C ATOM 175 C LYS A 14 -1.843 0.379 -6.256 1.00 0.00 C ATOM 176 O LYS A 14 -2.744 1.136 -5.892 1.00 0.00 O ATOM 177 CB LYS A 14 -2.462 -1.258 -8.044 1.00 0.00 C ATOM 178 CG LYS A 14 -1.295 -0.953 -8.967 1.00 0.00 C ATOM 179 CD LYS A 14 -1.759 -0.722 -10.395 1.00 0.00 C ATOM 180 CE LYS A 14 -0.680 -1.094 -11.399 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.614 -2.565 -11.623 1.00 0.00 N ATOM 0 H LYS A 14 -4.142 -1.210 -5.984 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.239 -1.671 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.795 -2.281 -8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.296 -0.604 -8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.767 -0.070 -8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.585 -1.780 -8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.655 -1.312 -10.587 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.033 0.325 -10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.876 -0.591 -12.346 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.286 -0.737 -11.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.381 -2.866 -11.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.094 -3.057 -10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.082 -2.801 -12.521 1.00 0.00 H new ATOM 195 N CYS A 15 -0.584 0.775 -6.410 1.00 0.00 N ATOM 196 CA CYS A 15 -0.178 2.152 -6.154 1.00 0.00 C ATOM 197 C CYS A 15 -0.473 3.039 -7.360 1.00 0.00 C ATOM 198 O CYS A 15 -0.981 2.571 -8.378 1.00 0.00 O ATOM 199 CB CYS A 15 1.313 2.211 -5.815 1.00 0.00 C ATOM 200 SG CYS A 15 1.768 3.579 -4.702 1.00 0.00 S ATOM 0 H CYS A 15 0.173 0.161 -6.711 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.752 2.522 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.608 1.268 -5.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.882 2.305 -6.740 1.00 0.00 H new ATOM 0 HG CYS A 15 3.005 3.918 -4.914 1.00 0.00 H new ATOM 205 N ASN A 16 -0.150 4.322 -7.236 1.00 0.00 N ATOM 206 CA ASN A 16 -0.380 5.276 -8.316 1.00 0.00 C ATOM 207 C ASN A 16 0.941 5.746 -8.917 1.00 0.00 C ATOM 208 O ASN A 16 1.171 5.614 -10.119 1.00 0.00 O ATOM 209 CB ASN A 16 -1.176 6.477 -7.802 1.00 0.00 C ATOM 210 CG ASN A 16 -1.762 7.307 -8.928 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.207 6.771 -9.943 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.765 8.623 -8.753 1.00 0.00 N ATOM 0 H ASN A 16 0.272 4.725 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.954 4.774 -9.095 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.981 6.126 -7.156 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.527 7.105 -7.191 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.147 9.233 -9.476 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.386 9.024 -7.895 1.00 0.00 H new ATOM 219 N LYS A 17 1.807 6.296 -8.072 1.00 0.00 N ATOM 220 CA LYS A 17 3.106 6.785 -8.517 1.00 0.00 C ATOM 221 C LYS A 17 3.918 5.665 -9.159 1.00 0.00 C ATOM 222 O LYS A 17 4.166 5.677 -10.365 1.00 0.00 O ATOM 223 CB LYS A 17 3.881 7.380 -7.340 1.00 0.00 C ATOM 224 CG LYS A 17 3.557 8.840 -7.074 1.00 0.00 C ATOM 225 CD LYS A 17 2.230 8.995 -6.351 1.00 0.00 C ATOM 226 CE LYS A 17 1.703 10.418 -6.450 1.00 0.00 C ATOM 227 NZ LYS A 17 2.414 11.339 -5.521 1.00 0.00 N ATOM 0 H LYS A 17 1.632 6.414 -7.074 1.00 0.00 H new ATOM 0 HA LYS A 17 2.937 7.562 -9.263 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.665 6.799 -6.443 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.949 7.283 -7.533 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.352 9.287 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.523 9.384 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.500 8.306 -6.776 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.352 8.723 -5.302 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.815 10.776 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.637 10.427 -6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.026 12.299 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.286 11.012 -4.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.428 11.351 -5.752 1.00 0.00 H new ATOM 241 N CYS A 18 4.328 4.697 -8.347 1.00 0.00 N ATOM 242 CA CYS A 18 5.111 3.568 -8.835 1.00 0.00 C ATOM 243 C CYS A 18 4.225 2.572 -9.577 1.00 0.00 C ATOM 244 O CYS A 18 4.650 1.956 -10.554 1.00 0.00 O ATOM 245 CB CYS A 18 5.819 2.870 -7.672 1.00 0.00 C ATOM 246 SG CYS A 18 4.688 2.178 -6.422 1.00 0.00 S ATOM 0 H CYS A 18 4.131 4.672 -7.347 1.00 0.00 H new ATOM 0 HA CYS A 18 5.859 3.950 -9.530 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.441 2.067 -8.068 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.488 3.582 -7.188 1.00 0.00 H new ATOM 0 HG CYS A 18 5.148 2.431 -5.233 1.00 0.00 H new ATOM 251 N GLU A 19 2.991 2.420 -9.106 1.00 0.00 N ATOM 252 CA GLU A 19 2.046 1.498 -9.725 1.00 0.00 C ATOM 253 C GLU A 19 2.427 0.050 -9.433 1.00 0.00 C ATOM 254 O GLU A 19 2.412 -0.800 -10.323 1.00 0.00 O ATOM 255 CB GLU A 19 1.991 1.728 -11.237 1.00 0.00 C ATOM 256 CG GLU A 19 1.929 3.195 -11.628 1.00 0.00 C ATOM 257 CD GLU A 19 0.508 3.717 -11.709 1.00 0.00 C ATOM 258 OE1 GLU A 19 -0.396 3.069 -11.142 1.00 0.00 O ATOM 259 OE2 GLU A 19 0.300 4.775 -12.339 1.00 0.00 O ATOM 0 H GLU A 19 2.623 2.923 -8.299 1.00 0.00 H new ATOM 0 HA GLU A 19 1.061 1.688 -9.300 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.869 1.275 -11.697 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.119 1.216 -11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.488 3.785 -10.901 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.418 3.331 -12.593 1.00 0.00 H new ATOM 266 N LYS A 20 2.770 -0.224 -8.179 1.00 0.00 N ATOM 267 CA LYS A 20 3.155 -1.568 -7.766 1.00 0.00 C ATOM 268 C LYS A 20 2.011 -2.261 -7.033 1.00 0.00 C ATOM 269 O LYS A 20 1.408 -1.692 -6.123 1.00 0.00 O ATOM 270 CB LYS A 20 4.393 -1.513 -6.867 1.00 0.00 C ATOM 271 CG LYS A 20 5.702 -1.489 -7.636 1.00 0.00 C ATOM 272 CD LYS A 20 6.840 -2.078 -6.818 1.00 0.00 C ATOM 273 CE LYS A 20 8.034 -2.426 -7.694 1.00 0.00 C ATOM 274 NZ LYS A 20 8.932 -1.255 -7.897 1.00 0.00 N ATOM 0 H LYS A 20 2.789 0.468 -7.430 1.00 0.00 H new ATOM 0 HA LYS A 20 3.390 -2.143 -8.662 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.335 -0.625 -6.237 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.388 -2.377 -6.202 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.591 -2.051 -8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.944 -0.463 -7.912 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.145 -1.366 -6.051 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.493 -2.973 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.596 -3.240 -7.236 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.683 -2.786 -8.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.733 -1.532 -8.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.403 -0.487 -8.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.288 -0.927 -6.977 1.00 0.00 H new ATOM 288 N THR A 21 1.718 -3.494 -7.434 1.00 0.00 N ATOM 289 CA THR A 21 0.647 -4.265 -6.814 1.00 0.00 C ATOM 290 C THR A 21 1.085 -4.831 -5.468 1.00 0.00 C ATOM 291 O THR A 21 2.226 -5.263 -5.307 1.00 0.00 O ATOM 292 CB THR A 21 0.191 -5.423 -7.722 1.00 0.00 C ATOM 293 OG1 THR A 21 1.320 -6.211 -8.115 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.520 -4.893 -8.958 1.00 0.00 C ATOM 0 H THR A 21 2.207 -3.980 -8.185 1.00 0.00 H new ATOM 0 HA THR A 21 -0.188 -3.581 -6.662 1.00 0.00 H new ATOM 0 HB THR A 21 -0.506 -6.044 -7.160 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.022 -6.946 -8.691 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.833 -5.729 -9.584 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.396 -4.318 -8.656 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.158 -4.252 -9.521 1.00 0.00 H new ATOM 302 N PHE A 22 0.170 -4.828 -4.505 1.00 0.00 N ATOM 303 CA PHE A 22 0.462 -5.341 -3.171 1.00 0.00 C ATOM 304 C PHE A 22 -0.516 -6.449 -2.789 1.00 0.00 C ATOM 305 O PHE A 22 -1.351 -6.859 -3.594 1.00 0.00 O ATOM 306 CB PHE A 22 0.399 -4.212 -2.141 1.00 0.00 C ATOM 307 CG PHE A 22 1.480 -3.183 -2.313 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.375 -2.205 -3.289 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.600 -3.193 -1.498 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.369 -1.258 -3.450 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.597 -2.249 -1.654 1.00 0.00 C ATOM 312 CZ PHE A 22 3.480 -1.279 -2.630 1.00 0.00 C ATOM 0 H PHE A 22 -0.780 -4.476 -4.623 1.00 0.00 H new ATOM 0 HA PHE A 22 1.470 -5.757 -3.181 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.572 -3.722 -2.210 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.471 -4.639 -1.141 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.507 -2.182 -3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.695 -3.948 -0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.277 -0.502 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.466 -2.270 -1.014 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.256 -0.538 -2.752 1.00 0.00 H new ATOM 322 N SER A 23 -0.405 -6.928 -1.554 1.00 0.00 N ATOM 323 CA SER A 23 -1.275 -7.990 -1.065 1.00 0.00 C ATOM 324 C SER A 23 -2.418 -7.417 -0.233 1.00 0.00 C ATOM 325 O SER A 23 -3.592 -7.651 -0.525 1.00 0.00 O ATOM 326 CB SER A 23 -0.474 -8.991 -0.230 1.00 0.00 C ATOM 327 OG SER A 23 -1.260 -10.123 0.101 1.00 0.00 O ATOM 0 H SER A 23 0.279 -6.597 -0.874 1.00 0.00 H new ATOM 0 HA SER A 23 -1.699 -8.504 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.409 -9.307 -0.785 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.122 -8.509 0.682 1.00 0.00 H new ATOM 0 HG SER A 23 -0.725 -10.748 0.633 1.00 0.00 H new ATOM 333 N CYS A 24 -2.067 -6.665 0.804 1.00 0.00 N ATOM 334 CA CYS A 24 -3.062 -6.057 1.680 1.00 0.00 C ATOM 335 C CYS A 24 -3.142 -4.551 1.451 1.00 0.00 C ATOM 336 O CYS A 24 -2.340 -3.983 0.710 1.00 0.00 O ATOM 337 CB CYS A 24 -2.727 -6.345 3.144 1.00 0.00 C ATOM 338 SG CYS A 24 -4.157 -6.306 4.250 1.00 0.00 S ATOM 0 H CYS A 24 -1.101 -6.462 1.059 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.032 -6.494 1.444 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.256 -7.325 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.995 -5.615 3.488 1.00 0.00 H new ATOM 0 HG CYS A 24 -5.236 -6.093 3.557 1.00 0.00 H new ATOM 344 N SER A 25 -4.116 -3.911 2.090 1.00 0.00 N ATOM 345 CA SER A 25 -4.304 -2.472 1.952 1.00 0.00 C ATOM 346 C SER A 25 -3.444 -1.712 2.957 1.00 0.00 C ATOM 347 O SER A 25 -3.193 -0.517 2.801 1.00 0.00 O ATOM 348 CB SER A 25 -5.777 -2.108 2.145 1.00 0.00 C ATOM 349 OG SER A 25 -6.327 -2.783 3.264 1.00 0.00 O ATOM 0 H SER A 25 -4.787 -4.367 2.708 1.00 0.00 H new ATOM 0 HA SER A 25 -3.995 -2.185 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.874 -1.031 2.282 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.339 -2.367 1.248 1.00 0.00 H new ATOM 0 HG SER A 25 -7.269 -2.532 3.367 1.00 0.00 H new ATOM 355 N LYS A 26 -2.995 -2.415 3.992 1.00 0.00 N ATOM 356 CA LYS A 26 -2.163 -1.810 5.025 1.00 0.00 C ATOM 357 C LYS A 26 -0.720 -1.670 4.548 1.00 0.00 C ATOM 358 O LYS A 26 -0.055 -0.675 4.837 1.00 0.00 O ATOM 359 CB LYS A 26 -2.209 -2.650 6.303 1.00 0.00 C ATOM 360 CG LYS A 26 -1.568 -4.019 6.155 1.00 0.00 C ATOM 361 CD LYS A 26 -0.089 -3.983 6.501 1.00 0.00 C ATOM 362 CE LYS A 26 0.133 -4.013 8.005 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.237 -5.330 8.594 1.00 0.00 N ATOM 0 H LYS A 26 -3.194 -3.405 4.137 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.556 -0.816 5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.706 -2.107 7.103 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.248 -2.776 6.608 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.077 -4.732 6.804 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.695 -4.372 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.414 -4.834 6.041 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.361 -3.082 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.180 -3.799 8.222 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.457 -3.226 8.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.227 -5.439 9.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.269 -5.378 8.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.072 -6.093 7.959 1.00 0.00 H new ATOM 377 N TYR A 27 -0.245 -2.671 3.816 1.00 0.00 N ATOM 378 CA TYR A 27 1.119 -2.659 3.299 1.00 0.00 C ATOM 379 C TYR A 27 1.297 -1.561 2.255 1.00 0.00 C ATOM 380 O TYR A 27 2.364 -0.955 2.150 1.00 0.00 O ATOM 381 CB TYR A 27 1.468 -4.018 2.691 1.00 0.00 C ATOM 382 CG TYR A 27 1.795 -5.077 3.720 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.842 -4.902 4.616 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.057 -6.251 3.796 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.144 -5.867 5.558 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.351 -7.221 4.735 1.00 0.00 C ATOM 387 CZ TYR A 27 2.396 -7.024 5.614 1.00 0.00 C ATOM 388 OH TYR A 27 2.693 -7.987 6.550 1.00 0.00 O ATOM 0 H TYR A 27 -0.783 -3.501 3.567 1.00 0.00 H new ATOM 0 HA TYR A 27 1.794 -2.456 4.131 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.630 -4.360 2.083 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.320 -3.899 2.021 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.430 -3.997 4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.239 -6.409 3.109 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.962 -5.716 6.247 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.766 -8.128 4.781 1.00 0.00 H new ATOM 0 HH TYR A 27 2.071 -8.738 6.456 1.00 0.00 H new ATOM 398 N LEU A 28 0.244 -1.310 1.485 1.00 0.00 N ATOM 399 CA LEU A 28 0.281 -0.284 0.449 1.00 0.00 C ATOM 400 C LEU A 28 0.160 1.109 1.057 1.00 0.00 C ATOM 401 O LEU A 28 0.934 2.010 0.733 1.00 0.00 O ATOM 402 CB LEU A 28 -0.844 -0.512 -0.562 1.00 0.00 C ATOM 403 CG LEU A 28 -1.010 0.565 -1.635 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.227 0.635 -2.517 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.250 0.294 -2.475 1.00 0.00 C ATOM 0 H LEU A 28 -0.646 -1.803 1.559 1.00 0.00 H new ATOM 0 HA LEU A 28 1.241 -0.354 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.672 -1.467 -1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.783 -0.601 -0.016 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.133 1.528 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.091 1.407 -3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.097 0.876 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.382 -0.328 -3.004 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.352 1.070 -3.233 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.156 -0.677 -2.960 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.131 0.295 -1.834 1.00 0.00 H new ATOM 417 N THR A 29 -0.817 1.280 1.942 1.00 0.00 N ATOM 418 CA THR A 29 -1.040 2.563 2.597 1.00 0.00 C ATOM 419 C THR A 29 0.274 3.174 3.070 1.00 0.00 C ATOM 420 O THR A 29 0.652 4.263 2.639 1.00 0.00 O ATOM 421 CB THR A 29 -1.990 2.421 3.802 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.251 1.897 3.372 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.199 3.764 4.486 1.00 0.00 C ATOM 0 H THR A 29 -1.467 0.545 2.222 1.00 0.00 H new ATOM 0 HA THR A 29 -1.498 3.220 1.858 1.00 0.00 H new ATOM 0 HB THR A 29 -1.537 1.734 4.516 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.267 0.927 3.513 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.873 3.640 5.334 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.241 4.146 4.837 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.633 4.469 3.778 1.00 0.00 H new ATOM 431 N GLN A 30 0.966 2.466 3.956 1.00 0.00 N ATOM 432 CA GLN A 30 2.239 2.941 4.487 1.00 0.00 C ATOM 433 C GLN A 30 3.247 3.164 3.365 1.00 0.00 C ATOM 434 O GLN A 30 3.912 4.199 3.310 1.00 0.00 O ATOM 435 CB GLN A 30 2.798 1.941 5.500 1.00 0.00 C ATOM 436 CG GLN A 30 4.192 2.290 5.994 1.00 0.00 C ATOM 437 CD GLN A 30 4.816 1.180 6.816 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.908 0.036 6.368 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.249 1.511 8.027 1.00 0.00 N ATOM 0 H GLN A 30 0.667 1.562 4.322 1.00 0.00 H new ATOM 0 HA GLN A 30 2.063 3.893 4.987 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.123 1.885 6.354 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.820 0.950 5.046 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.832 2.507 5.139 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.143 3.198 6.595 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.153 2.471 8.358 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.678 0.805 8.626 1.00 0.00 H new ATOM 448 N HIS A 31 3.356 2.185 2.471 1.00 0.00 N ATOM 449 CA HIS A 31 4.284 2.275 1.349 1.00 0.00 C ATOM 450 C HIS A 31 4.125 3.604 0.617 1.00 0.00 C ATOM 451 O HIS A 31 5.088 4.352 0.454 1.00 0.00 O ATOM 452 CB HIS A 31 4.058 1.114 0.380 1.00 0.00 C ATOM 453 CG HIS A 31 4.499 1.410 -1.021 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.642 0.878 -1.579 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.941 2.187 -1.979 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.769 1.316 -2.819 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.750 2.111 -3.086 1.00 0.00 N ATOM 0 H HIS A 31 2.814 1.322 2.502 1.00 0.00 H new ATOM 0 HA HIS A 31 5.299 2.218 1.743 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.595 0.238 0.744 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.998 0.858 0.373 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.289 0.245 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.030 2.760 -1.889 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.570 1.066 -3.499 1.00 0.00 H new ATOM 465 N GLU A 32 2.903 3.889 0.177 1.00 0.00 N ATOM 466 CA GLU A 32 2.619 5.127 -0.539 1.00 0.00 C ATOM 467 C GLU A 32 3.424 6.287 0.040 1.00 0.00 C ATOM 468 O GLU A 32 3.868 7.173 -0.690 1.00 0.00 O ATOM 469 CB GLU A 32 1.124 5.447 -0.477 1.00 0.00 C ATOM 470 CG GLU A 32 0.262 4.486 -1.277 1.00 0.00 C ATOM 471 CD GLU A 32 -1.203 4.879 -1.278 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.534 5.936 -1.853 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.018 4.127 -0.702 1.00 0.00 O ATOM 0 H GLU A 32 2.095 3.280 0.304 1.00 0.00 H new ATOM 0 HA GLU A 32 2.910 4.990 -1.580 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.801 5.431 0.564 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.962 6.460 -0.846 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.625 4.447 -2.304 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.365 3.482 -0.865 1.00 0.00 H new ATOM 480 N ARG A 33 3.606 6.274 1.356 1.00 0.00 N ATOM 481 CA ARG A 33 4.355 7.325 2.034 1.00 0.00 C ATOM 482 C ARG A 33 5.687 7.581 1.335 1.00 0.00 C ATOM 483 O ARG A 33 6.049 8.728 1.068 1.00 0.00 O ATOM 484 CB ARG A 33 4.599 6.946 3.496 1.00 0.00 C ATOM 485 CG ARG A 33 3.322 6.773 4.302 1.00 0.00 C ATOM 486 CD ARG A 33 3.621 6.428 5.752 1.00 0.00 C ATOM 487 NE ARG A 33 4.425 7.458 6.405 1.00 0.00 N ATOM 488 CZ ARG A 33 4.459 7.639 7.721 1.00 0.00 C ATOM 489 NH1 ARG A 33 3.740 6.862 8.519 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.215 8.597 8.240 1.00 0.00 N ATOM 0 H ARG A 33 3.245 5.547 1.974 1.00 0.00 H new ATOM 0 HA ARG A 33 3.763 8.239 1.997 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.169 6.018 3.531 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.213 7.715 3.964 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.736 7.691 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.714 5.985 3.857 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.684 6.301 6.295 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.147 5.475 5.797 1.00 0.00 H new ATOM 0 HE ARG A 33 4.991 8.072 5.819 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.159 6.123 8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.768 7.003 9.529 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.771 9.195 7.629 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.241 8.735 9.250 1.00 0.00 H new ATOM 504 N ILE A 34 6.412 6.507 1.041 1.00 0.00 N ATOM 505 CA ILE A 34 7.702 6.616 0.373 1.00 0.00 C ATOM 506 C ILE A 34 7.697 7.745 -0.652 1.00 0.00 C ATOM 507 O ILE A 34 8.725 8.374 -0.903 1.00 0.00 O ATOM 508 CB ILE A 34 8.084 5.300 -0.331 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.249 5.114 -1.600 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.896 4.121 0.611 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.651 3.905 -2.416 1.00 0.00 C ATOM 0 H ILE A 34 6.127 5.551 1.255 1.00 0.00 H new ATOM 0 HA ILE A 34 8.440 6.833 1.145 1.00 0.00 H new ATOM 0 HB ILE A 34 9.135 5.349 -0.614 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.198 5.023 -1.324 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.340 6.007 -2.219 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.170 3.199 0.099 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.530 4.251 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.853 4.067 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.017 3.836 -3.300 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.692 4.003 -2.723 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.533 3.004 -1.814 1.00 0.00 H new ATOM 523 N HIS A 35 6.532 7.998 -1.240 1.00 0.00 N ATOM 524 CA HIS A 35 6.392 9.053 -2.237 1.00 0.00 C ATOM 525 C HIS A 35 6.140 10.401 -1.568 1.00 0.00 C ATOM 526 O HIS A 35 6.993 11.289 -1.595 1.00 0.00 O ATOM 527 CB HIS A 35 5.250 8.727 -3.200 1.00 0.00 C ATOM 528 CG HIS A 35 5.343 7.356 -3.795 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.389 6.953 -4.598 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.512 6.291 -3.699 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.197 5.700 -4.972 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.066 5.275 -4.439 1.00 0.00 N ATOM 0 H HIS A 35 5.672 7.487 -1.043 1.00 0.00 H new ATOM 0 HA HIS A 35 7.324 9.114 -2.799 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.301 8.821 -2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.242 9.463 -4.004 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.186 7.532 -4.862 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.586 6.248 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.853 5.122 -5.606 1.00 0.00 H new