USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 181 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 GLN : amide:sc= -0.715 X(o=-0.72,f=-0.95) USER MOD Set 1.2: A 27 SER OG : rot -170:sc= 0 USER MOD Set 2.1: A 15 CYS SG : rot 158:sc= 0.281 USER MOD Set 2.2: A 18 CYS SG : rot -41:sc= 0.0544 USER MOD Set 2.3: A 31 HIS : no HE2:sc= 0.448 K(o=-2.9,f=-5.8) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -3.69! K(o=-2.9!,f=-4) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc=-0.00677 X(o=-0.0068,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 149 N HIS A 13 -5.756 -7.558 -3.169 1.00 0.00 N ATOM 150 CA HIS A 13 -4.858 -6.578 -3.770 1.00 0.00 C ATOM 151 C HIS A 13 -3.530 -6.528 -3.022 1.00 0.00 C ATOM 152 O HIS A 13 -3.485 -6.178 -1.843 1.00 0.00 O ATOM 153 CB HIS A 13 -5.508 -5.194 -3.774 1.00 0.00 C ATOM 154 CG HIS A 13 -6.502 -5.002 -4.878 1.00 0.00 C ATOM 155 ND1 HIS A 13 -6.156 -5.006 -6.212 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.840 -4.802 -4.839 1.00 0.00 C ATOM 157 CE1 HIS A 13 -7.237 -4.815 -6.947 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.273 -4.688 -6.137 1.00 0.00 N ATOM 0 HA HIS A 13 -4.664 -6.882 -4.799 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.004 -5.032 -2.817 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.729 -4.436 -3.861 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.453 -4.743 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.268 -4.770 -8.026 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.238 -4.531 -6.429 1.00 0.00 H new ATOM 166 N GLN A 14 -2.452 -6.879 -3.715 1.00 0.00 N ATOM 167 CA GLN A 14 -1.123 -6.875 -3.115 1.00 0.00 C ATOM 168 C GLN A 14 -0.297 -5.702 -3.630 1.00 0.00 C ATOM 169 O GLN A 14 -0.487 -5.241 -4.756 1.00 0.00 O ATOM 170 CB GLN A 14 -0.402 -8.191 -3.412 1.00 0.00 C ATOM 171 CG GLN A 14 0.831 -8.417 -2.551 1.00 0.00 C ATOM 172 CD GLN A 14 1.723 -9.519 -3.087 1.00 0.00 C ATOM 173 OE1 GLN A 14 2.500 -9.307 -4.018 1.00 0.00 O ATOM 174 NE2 GLN A 14 1.615 -10.706 -2.501 1.00 0.00 N ATOM 0 H GLN A 14 -2.473 -7.170 -4.692 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.239 -6.768 -2.037 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.096 -9.018 -3.262 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.110 -8.207 -4.462 1.00 0.00 H new ATOM 0 HG2 GLN A 14 1.402 -7.490 -2.490 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.520 -8.667 -1.537 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.958 -10.837 -1.732 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.189 -11.486 -2.820 1.00 0.00 H new ATOM 183 N CYS A 15 0.622 -5.221 -2.799 1.00 0.00 N ATOM 184 CA CYS A 15 1.477 -4.100 -3.169 1.00 0.00 C ATOM 185 C CYS A 15 2.784 -4.593 -3.783 1.00 0.00 C ATOM 186 O CYS A 15 3.549 -5.316 -3.144 1.00 0.00 O ATOM 187 CB CYS A 15 1.772 -3.230 -1.945 1.00 0.00 C ATOM 188 SG CYS A 15 2.961 -1.886 -2.258 1.00 0.00 S ATOM 0 H CYS A 15 0.793 -5.591 -1.864 1.00 0.00 H new ATOM 0 HA CYS A 15 0.949 -3.502 -3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.838 -2.798 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.158 -3.864 -1.147 1.00 0.00 H new ATOM 0 HG CYS A 15 2.805 -0.953 -1.367 1.00 0.00 H new ATOM 193 N ARG A 16 3.034 -4.196 -5.027 1.00 0.00 N ATOM 194 CA ARG A 16 4.247 -4.598 -5.728 1.00 0.00 C ATOM 195 C ARG A 16 5.348 -3.557 -5.551 1.00 0.00 C ATOM 196 O ARG A 16 6.189 -3.373 -6.430 1.00 0.00 O ATOM 197 CB ARG A 16 3.958 -4.801 -7.217 1.00 0.00 C ATOM 198 CG ARG A 16 4.915 -5.768 -7.896 1.00 0.00 C ATOM 199 CD ARG A 16 4.713 -5.783 -9.404 1.00 0.00 C ATOM 200 NE ARG A 16 5.807 -6.460 -10.095 1.00 0.00 N ATOM 201 CZ ARG A 16 5.760 -6.813 -11.375 1.00 0.00 C ATOM 202 NH1 ARG A 16 4.680 -6.553 -12.099 1.00 0.00 N ATOM 203 NH2 ARG A 16 6.796 -7.426 -11.933 1.00 0.00 N ATOM 0 H ARG A 16 2.412 -3.596 -5.570 1.00 0.00 H new ATOM 0 HA ARG A 16 4.589 -5.540 -5.299 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.939 -5.169 -7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.009 -3.837 -7.723 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.943 -5.485 -7.668 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.764 -6.771 -7.497 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.772 -6.281 -9.639 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.632 -4.759 -9.769 1.00 0.00 H new ATOM 0 HE ARG A 16 6.653 -6.673 -9.566 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.882 -6.081 -11.673 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.647 -6.825 -13.081 1.00 0.00 H new ATOM 0 HH21 ARG A 16 7.629 -7.626 -11.379 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.760 -7.697 -12.916 1.00 0.00 H new ATOM 217 N GLU A 17 5.335 -2.878 -4.407 1.00 0.00 N ATOM 218 CA GLU A 17 6.332 -1.855 -4.116 1.00 0.00 C ATOM 219 C GLU A 17 7.150 -2.227 -2.883 1.00 0.00 C ATOM 220 O GLU A 17 8.380 -2.182 -2.903 1.00 0.00 O ATOM 221 CB GLU A 17 5.655 -0.499 -3.902 1.00 0.00 C ATOM 222 CG GLU A 17 4.728 -0.095 -5.036 1.00 0.00 C ATOM 223 CD GLU A 17 4.228 1.330 -4.902 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.999 2.187 -4.424 1.00 0.00 O ATOM 225 OE2 GLU A 17 3.064 1.587 -5.275 1.00 0.00 O ATOM 0 H GLU A 17 4.646 -3.018 -3.668 1.00 0.00 H new ATOM 0 HA GLU A 17 7.006 -1.787 -4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.086 -0.529 -2.973 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.422 0.266 -3.782 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.253 -0.204 -5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.876 -0.774 -5.063 1.00 0.00 H new ATOM 232 N CYS A 18 6.458 -2.595 -1.810 1.00 0.00 N ATOM 233 CA CYS A 18 7.118 -2.975 -0.567 1.00 0.00 C ATOM 234 C CYS A 18 6.740 -4.397 -0.163 1.00 0.00 C ATOM 235 O CYS A 18 7.601 -5.205 0.184 1.00 0.00 O ATOM 236 CB CYS A 18 6.746 -2.000 0.551 1.00 0.00 C ATOM 237 SG CYS A 18 4.958 -1.895 0.882 1.00 0.00 S ATOM 0 H CYS A 18 5.439 -2.638 -1.776 1.00 0.00 H new ATOM 0 HA CYS A 18 8.195 -2.936 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.257 -2.301 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.115 -1.008 0.291 1.00 0.00 H new ATOM 0 HG CYS A 18 4.308 -1.894 -0.244 1.00 0.00 H new ATOM 242 N GLY A 19 5.445 -4.696 -0.211 1.00 0.00 N ATOM 243 CA GLY A 19 4.976 -6.020 0.153 1.00 0.00 C ATOM 244 C GLY A 19 3.892 -5.981 1.211 1.00 0.00 C ATOM 245 O GLY A 19 4.159 -6.209 2.390 1.00 0.00 O ATOM 0 H GLY A 19 4.713 -4.045 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.594 -6.524 -0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.815 -6.611 0.519 1.00 0.00 H new ATOM 249 N GLU A 20 2.665 -5.690 0.789 1.00 0.00 N ATOM 250 CA GLU A 20 1.537 -5.619 1.711 1.00 0.00 C ATOM 251 C GLU A 20 0.265 -6.147 1.055 1.00 0.00 C ATOM 252 O GLU A 20 0.108 -6.077 -0.164 1.00 0.00 O ATOM 253 CB GLU A 20 1.323 -4.178 2.179 1.00 0.00 C ATOM 254 CG GLU A 20 2.169 -3.797 3.382 1.00 0.00 C ATOM 255 CD GLU A 20 2.130 -4.843 4.479 1.00 0.00 C ATOM 256 OE1 GLU A 20 1.028 -5.349 4.778 1.00 0.00 O ATOM 257 OE2 GLU A 20 3.202 -5.157 5.038 1.00 0.00 O ATOM 0 H GLU A 20 2.427 -5.500 -0.184 1.00 0.00 H new ATOM 0 HA GLU A 20 1.766 -6.244 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.550 -3.500 1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.271 -4.038 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.201 -3.649 3.063 1.00 0.00 H new ATOM 0 HG3 GLU A 20 1.819 -2.845 3.781 1.00 0.00 H new ATOM 264 N ILE A 21 -0.640 -6.674 1.873 1.00 0.00 N ATOM 265 CA ILE A 21 -1.899 -7.213 1.373 1.00 0.00 C ATOM 266 C ILE A 21 -3.088 -6.435 1.926 1.00 0.00 C ATOM 267 O ILE A 21 -3.280 -6.353 3.139 1.00 0.00 O ATOM 268 CB ILE A 21 -2.058 -8.701 1.738 1.00 0.00 C ATOM 269 CG1 ILE A 21 -0.891 -9.515 1.175 1.00 0.00 C ATOM 270 CG2 ILE A 21 -3.384 -9.235 1.217 1.00 0.00 C ATOM 271 CD1 ILE A 21 -0.822 -10.926 1.716 1.00 0.00 C ATOM 0 H ILE A 21 -0.525 -6.739 2.884 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.877 -7.114 0.288 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.052 -8.796 2.824 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.977 -9.555 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.043 -9.001 1.402 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.482 -10.288 1.483 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.204 -8.671 1.662 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.418 -9.130 0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.029 -11.444 1.274 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.705 -10.895 2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.740 -11.457 1.465 1.00 0.00 H new ATOM 283 N PHE A 22 -3.885 -5.867 1.028 1.00 0.00 N ATOM 284 CA PHE A 22 -5.057 -5.095 1.425 1.00 0.00 C ATOM 285 C PHE A 22 -6.323 -5.661 0.786 1.00 0.00 C ATOM 286 O PHE A 22 -6.278 -6.239 -0.300 1.00 0.00 O ATOM 287 CB PHE A 22 -4.886 -3.627 1.030 1.00 0.00 C ATOM 288 CG PHE A 22 -3.735 -2.952 1.720 1.00 0.00 C ATOM 289 CD1 PHE A 22 -2.471 -2.958 1.154 1.00 0.00 C ATOM 290 CD2 PHE A 22 -3.918 -2.310 2.935 1.00 0.00 C ATOM 291 CE1 PHE A 22 -1.409 -2.337 1.786 1.00 0.00 C ATOM 292 CE2 PHE A 22 -2.861 -1.687 3.571 1.00 0.00 C ATOM 293 CZ PHE A 22 -1.605 -1.702 2.996 1.00 0.00 C ATOM 0 H PHE A 22 -3.741 -5.927 0.020 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.155 -5.163 2.508 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.741 -3.564 -0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.805 -3.087 1.260 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.313 -3.454 0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.898 -2.297 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.428 -2.349 1.334 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.017 -1.189 4.517 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.777 -1.217 3.493 1.00 0.00 H new ATOM 303 N PHE A 23 -7.450 -5.490 1.469 1.00 0.00 N ATOM 304 CA PHE A 23 -8.728 -5.984 0.970 1.00 0.00 C ATOM 305 C PHE A 23 -9.534 -4.858 0.329 1.00 0.00 C ATOM 306 O PHE A 23 -9.992 -4.978 -0.807 1.00 0.00 O ATOM 307 CB PHE A 23 -9.532 -6.619 2.106 1.00 0.00 C ATOM 308 CG PHE A 23 -8.709 -7.495 3.006 1.00 0.00 C ATOM 309 CD1 PHE A 23 -8.408 -8.798 2.641 1.00 0.00 C ATOM 310 CD2 PHE A 23 -8.235 -7.017 4.217 1.00 0.00 C ATOM 311 CE1 PHE A 23 -7.651 -9.606 3.468 1.00 0.00 C ATOM 312 CE2 PHE A 23 -7.477 -7.820 5.048 1.00 0.00 C ATOM 313 CZ PHE A 23 -7.184 -9.117 4.672 1.00 0.00 C ATOM 0 H PHE A 23 -7.504 -5.013 2.369 1.00 0.00 H new ATOM 0 HA PHE A 23 -8.525 -6.740 0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -9.991 -5.829 2.701 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -10.343 -7.209 1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.769 -9.186 1.700 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.461 -6.004 4.515 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.425 -10.620 3.173 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.114 -7.435 5.989 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.591 -9.747 5.318 1.00 0.00 H new ATOM 323 N GLN A 24 -9.702 -3.765 1.067 1.00 0.00 N ATOM 324 CA GLN A 24 -10.454 -2.618 0.571 1.00 0.00 C ATOM 325 C GLN A 24 -9.645 -1.844 -0.465 1.00 0.00 C ATOM 326 O GLN A 24 -8.450 -2.082 -0.639 1.00 0.00 O ATOM 327 CB GLN A 24 -10.839 -1.695 1.729 1.00 0.00 C ATOM 328 CG GLN A 24 -11.752 -2.351 2.752 1.00 0.00 C ATOM 329 CD GLN A 24 -10.984 -3.064 3.848 1.00 0.00 C ATOM 330 OE1 GLN A 24 -11.225 -4.238 4.127 1.00 0.00 O ATOM 331 NE2 GLN A 24 -10.052 -2.355 4.475 1.00 0.00 N ATOM 0 H GLN A 24 -9.328 -3.650 2.009 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.361 -2.988 0.094 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.932 -1.355 2.229 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.333 -0.810 1.328 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.395 -1.593 3.199 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.404 -3.064 2.247 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.886 -1.384 4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.502 -2.782 5.221 1.00 0.00 H new ATOM 340 N TYR A 25 -10.305 -0.916 -1.150 1.00 0.00 N ATOM 341 CA TYR A 25 -9.648 -0.109 -2.171 1.00 0.00 C ATOM 342 C TYR A 25 -8.925 1.079 -1.544 1.00 0.00 C ATOM 343 O TYR A 25 -7.711 1.229 -1.687 1.00 0.00 O ATOM 344 CB TYR A 25 -10.670 0.385 -3.196 1.00 0.00 C ATOM 345 CG TYR A 25 -10.072 0.684 -4.552 1.00 0.00 C ATOM 346 CD1 TYR A 25 -9.584 -0.337 -5.358 1.00 0.00 C ATOM 347 CD2 TYR A 25 -9.994 1.988 -5.027 1.00 0.00 C ATOM 348 CE1 TYR A 25 -9.035 -0.068 -6.597 1.00 0.00 C ATOM 349 CE2 TYR A 25 -9.449 2.265 -6.265 1.00 0.00 C ATOM 350 CZ TYR A 25 -8.971 1.234 -7.047 1.00 0.00 C ATOM 351 OH TYR A 25 -8.426 1.507 -8.280 1.00 0.00 O ATOM 0 H TYR A 25 -11.294 -0.704 -1.017 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.912 -0.735 -2.675 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.450 -0.368 -3.310 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.150 1.286 -2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -9.635 -1.358 -5.010 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.366 2.798 -4.417 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.658 -0.873 -7.210 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.397 3.284 -6.619 1.00 0.00 H new ATOM 0 HH TYR A 25 -8.458 2.472 -8.445 1.00 0.00 H new ATOM 361 N VAL A 26 -9.680 1.922 -0.847 1.00 0.00 N ATOM 362 CA VAL A 26 -9.112 3.097 -0.195 1.00 0.00 C ATOM 363 C VAL A 26 -7.810 2.754 0.520 1.00 0.00 C ATOM 364 O VAL A 26 -6.869 3.546 0.531 1.00 0.00 O ATOM 365 CB VAL A 26 -10.097 3.707 0.820 1.00 0.00 C ATOM 366 CG1 VAL A 26 -9.465 4.893 1.531 1.00 0.00 C ATOM 367 CG2 VAL A 26 -11.389 4.116 0.128 1.00 0.00 C ATOM 0 H VAL A 26 -10.686 1.814 -0.719 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.911 3.827 -0.979 1.00 0.00 H new ATOM 0 HB VAL A 26 -10.336 2.951 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -10.176 5.311 2.244 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.570 4.565 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.195 5.654 0.799 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.074 4.545 0.860 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -11.171 4.856 -0.642 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -11.849 3.241 -0.330 1.00 0.00 H new ATOM 377 N SER A 27 -7.764 1.567 1.116 1.00 0.00 N ATOM 378 CA SER A 27 -6.578 1.119 1.837 1.00 0.00 C ATOM 379 C SER A 27 -5.356 1.116 0.923 1.00 0.00 C ATOM 380 O SER A 27 -4.289 1.608 1.293 1.00 0.00 O ATOM 381 CB SER A 27 -6.803 -0.281 2.411 1.00 0.00 C ATOM 382 OG SER A 27 -7.825 -0.272 3.392 1.00 0.00 O ATOM 0 H SER A 27 -8.534 0.898 1.114 1.00 0.00 H new ATOM 0 HA SER A 27 -6.396 1.815 2.656 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.071 -0.968 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 27 -5.876 -0.651 2.850 1.00 0.00 H new ATOM 0 HG SER A 27 -7.843 -1.136 3.854 1.00 0.00 H new ATOM 388 N LEU A 28 -5.520 0.558 -0.271 1.00 0.00 N ATOM 389 CA LEU A 28 -4.431 0.490 -1.239 1.00 0.00 C ATOM 390 C LEU A 28 -4.190 1.851 -1.885 1.00 0.00 C ATOM 391 O LEU A 28 -3.141 2.465 -1.690 1.00 0.00 O ATOM 392 CB LEU A 28 -4.744 -0.550 -2.317 1.00 0.00 C ATOM 393 CG LEU A 28 -3.660 -0.770 -3.372 1.00 0.00 C ATOM 394 CD1 LEU A 28 -2.472 -1.506 -2.772 1.00 0.00 C ATOM 395 CD2 LEU A 28 -4.220 -1.538 -4.560 1.00 0.00 C ATOM 0 H LEU A 28 -6.396 0.146 -0.592 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.526 0.194 -0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.945 -1.503 -1.827 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.662 -0.253 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.319 0.204 -3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.711 -1.653 -3.538 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.055 -0.918 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.798 -2.475 -2.393 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.434 -1.685 -5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.590 -2.507 -4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.038 -0.972 -5.006 1.00 0.00 H new ATOM 407 N ILE A 29 -5.170 2.317 -2.652 1.00 0.00 N ATOM 408 CA ILE A 29 -5.066 3.607 -3.324 1.00 0.00 C ATOM 409 C ILE A 29 -4.392 4.640 -2.427 1.00 0.00 C ATOM 410 O ILE A 29 -3.640 5.491 -2.901 1.00 0.00 O ATOM 411 CB ILE A 29 -6.449 4.135 -3.747 1.00 0.00 C ATOM 412 CG1 ILE A 29 -6.297 5.273 -4.758 1.00 0.00 C ATOM 413 CG2 ILE A 29 -7.233 4.601 -2.530 1.00 0.00 C ATOM 414 CD1 ILE A 29 -7.579 5.608 -5.488 1.00 0.00 C ATOM 0 H ILE A 29 -6.045 1.821 -2.824 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.458 3.451 -4.215 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.002 3.324 -4.222 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.940 6.163 -4.240 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.534 5.001 -5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.208 4.971 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.367 3.766 -1.842 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.686 5.400 -2.029 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.397 6.423 -6.188 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.926 4.731 -6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.339 5.911 -4.768 1.00 0.00 H new ATOM 426 N GLU A 30 -4.667 4.559 -1.129 1.00 0.00 N ATOM 427 CA GLU A 30 -4.087 5.487 -0.166 1.00 0.00 C ATOM 428 C GLU A 30 -2.640 5.115 0.144 1.00 0.00 C ATOM 429 O GLU A 30 -1.741 5.953 0.064 1.00 0.00 O ATOM 430 CB GLU A 30 -4.909 5.498 1.125 1.00 0.00 C ATOM 431 CG GLU A 30 -4.545 6.632 2.068 1.00 0.00 C ATOM 432 CD GLU A 30 -5.708 7.061 2.942 1.00 0.00 C ATOM 433 OE1 GLU A 30 -6.635 7.711 2.416 1.00 0.00 O ATOM 434 OE2 GLU A 30 -5.691 6.746 4.150 1.00 0.00 O ATOM 0 H GLU A 30 -5.288 3.860 -0.720 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.102 6.484 -0.607 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.967 5.572 0.872 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.771 4.548 1.642 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.715 6.320 2.702 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.198 7.486 1.486 1.00 0.00 H new ATOM 441 N HIS A 31 -2.422 3.853 0.498 1.00 0.00 N ATOM 442 CA HIS A 31 -1.084 3.369 0.820 1.00 0.00 C ATOM 443 C HIS A 31 -0.074 3.825 -0.229 1.00 0.00 C ATOM 444 O HIS A 31 1.044 4.218 0.103 1.00 0.00 O ATOM 445 CB HIS A 31 -1.081 1.843 0.920 1.00 0.00 C ATOM 446 CG HIS A 31 0.290 1.242 0.858 1.00 0.00 C ATOM 447 ND1 HIS A 31 1.243 1.439 1.835 1.00 0.00 N ATOM 448 CD2 HIS A 31 0.865 0.443 -0.071 1.00 0.00 C ATOM 449 CE1 HIS A 31 2.345 0.789 1.509 1.00 0.00 C ATOM 450 NE2 HIS A 31 2.142 0.176 0.357 1.00 0.00 N ATOM 0 H HIS A 31 -3.154 3.147 0.569 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.794 3.789 1.783 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.557 1.547 1.855 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.686 1.433 0.111 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.116 1.999 2.678 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.405 0.083 -0.979 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.257 0.763 2.086 1.00 0.00 H new ATOM 458 N GLN A 32 -0.477 3.768 -1.494 1.00 0.00 N ATOM 459 CA GLN A 32 0.394 4.173 -2.591 1.00 0.00 C ATOM 460 C GLN A 32 0.940 5.579 -2.362 1.00 0.00 C ATOM 461 O GLN A 32 2.137 5.824 -2.518 1.00 0.00 O ATOM 462 CB GLN A 32 -0.364 4.119 -3.919 1.00 0.00 C ATOM 463 CG GLN A 32 -0.700 2.706 -4.370 1.00 0.00 C ATOM 464 CD GLN A 32 -1.055 2.633 -5.842 1.00 0.00 C ATOM 465 OE1 GLN A 32 -0.336 3.156 -6.693 1.00 0.00 O ATOM 466 NE2 GLN A 32 -2.170 1.981 -6.150 1.00 0.00 N ATOM 0 H GLN A 32 -1.400 3.446 -1.785 1.00 0.00 H new ATOM 0 HA GLN A 32 1.233 3.478 -2.630 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.287 4.691 -3.825 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.234 4.605 -4.690 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.151 2.054 -4.172 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.535 2.329 -3.779 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.736 1.562 -5.412 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.460 1.899 -7.124 1.00 0.00 H new ATOM 475 N VAL A 33 0.056 6.499 -1.990 1.00 0.00 N ATOM 476 CA VAL A 33 0.450 7.880 -1.738 1.00 0.00 C ATOM 477 C VAL A 33 1.753 7.945 -0.950 1.00 0.00 C ATOM 478 O VAL A 33 2.681 8.666 -1.321 1.00 0.00 O ATOM 479 CB VAL A 33 -0.643 8.643 -0.965 1.00 0.00 C ATOM 480 CG1 VAL A 33 -0.190 10.063 -0.663 1.00 0.00 C ATOM 481 CG2 VAL A 33 -1.946 8.645 -1.749 1.00 0.00 C ATOM 0 H VAL A 33 -0.938 6.313 -1.856 1.00 0.00 H new ATOM 0 HA VAL A 33 0.593 8.351 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.817 8.134 -0.017 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.974 10.587 -0.117 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.716 10.035 -0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.013 10.587 -1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.707 9.188 -1.189 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.790 9.130 -2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.276 7.619 -1.908 1.00 0.00 H new ATOM 491 N LEU A 34 1.818 7.187 0.139 1.00 0.00 N ATOM 492 CA LEU A 34 3.010 7.157 0.980 1.00 0.00 C ATOM 493 C LEU A 34 4.265 6.945 0.140 1.00 0.00 C ATOM 494 O LEU A 34 5.247 7.676 0.275 1.00 0.00 O ATOM 495 CB LEU A 34 2.890 6.049 2.028 1.00 0.00 C ATOM 496 CG LEU A 34 1.788 6.228 3.072 1.00 0.00 C ATOM 497 CD1 LEU A 34 1.541 4.926 3.818 1.00 0.00 C ATOM 498 CD2 LEU A 34 2.151 7.341 4.045 1.00 0.00 C ATOM 0 H LEU A 34 1.060 6.585 0.460 1.00 0.00 H new ATOM 0 HA LEU A 34 3.093 8.119 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.723 5.104 1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.844 5.963 2.548 1.00 0.00 H new ATOM 0 HG LEU A 34 0.869 6.507 2.557 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.753 5.074 4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.236 4.154 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.457 4.616 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.355 7.455 4.781 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.082 7.091 4.553 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.276 8.276 3.498 1.00 0.00 H new ATOM 510 N HIS A 35 4.225 5.940 -0.730 1.00 0.00 N ATOM 511 CA HIS A 35 5.359 5.634 -1.596 1.00 0.00 C ATOM 512 C HIS A 35 5.773 6.860 -2.404 1.00 0.00 C ATOM 513 O HIS A 35 6.936 7.261 -2.389 1.00 0.00 O ATOM 514 CB HIS A 35 5.011 4.481 -2.538 1.00 0.00 C ATOM 515 CG HIS A 35 5.045 3.137 -1.879 1.00 0.00 C ATOM 516 ND1 HIS A 35 6.106 2.701 -1.113 1.00 0.00 N ATOM 517 CD2 HIS A 35 4.140 2.130 -1.872 1.00 0.00 C ATOM 518 CE1 HIS A 35 5.853 1.484 -0.666 1.00 0.00 C ATOM 519 NE2 HIS A 35 4.666 1.115 -1.112 1.00 0.00 N ATOM 0 H HIS A 35 3.421 5.325 -0.854 1.00 0.00 H new ATOM 0 HA HIS A 35 6.197 5.338 -0.965 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.017 4.648 -2.952 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.709 4.484 -3.375 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.954 3.235 -0.922 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.182 2.126 -2.371 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.506 0.892 -0.042 1.00 0.00 H new