USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 182 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 -153:sc= -0.796 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.393 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.34 K(o=-11,f=-13) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -5.77! C(o=-11!,f=-11!) USER MOD Single : A 16 THR OG1 : rot -22:sc= 0.4 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -45:sc= 0.937 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.696 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.639 K(o=-0.64,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -125:sc= -0.0789 (180deg=-0.84) USER MOD ----------------------------------------------------------------- ATOM 133 N PHE A 13 -6.340 -5.194 -4.466 1.00 0.00 N ATOM 134 CA PHE A 13 -5.642 -4.439 -5.499 1.00 0.00 C ATOM 135 C PHE A 13 -4.199 -4.162 -5.089 1.00 0.00 C ATOM 136 O PHE A 13 -3.945 -3.503 -4.081 1.00 0.00 O ATOM 137 CB PHE A 13 -6.368 -3.120 -5.775 1.00 0.00 C ATOM 138 CG PHE A 13 -7.812 -3.298 -6.148 1.00 0.00 C ATOM 139 CD1 PHE A 13 -8.764 -3.564 -5.177 1.00 0.00 C ATOM 140 CD2 PHE A 13 -8.218 -3.197 -7.469 1.00 0.00 C ATOM 141 CE1 PHE A 13 -10.093 -3.728 -5.517 1.00 0.00 C ATOM 142 CE2 PHE A 13 -9.546 -3.360 -7.815 1.00 0.00 C ATOM 143 CZ PHE A 13 -10.485 -3.625 -6.837 1.00 0.00 C ATOM 0 HA PHE A 13 -5.634 -5.039 -6.409 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.305 -2.487 -4.890 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.855 -2.594 -6.580 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.464 -3.644 -4.143 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.488 -2.988 -8.237 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.825 -3.937 -4.751 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.849 -3.280 -8.848 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.524 -3.751 -7.104 1.00 0.00 H new ATOM 153 N GLU A 14 -3.257 -4.671 -5.878 1.00 0.00 N ATOM 154 CA GLU A 14 -1.840 -4.480 -5.595 1.00 0.00 C ATOM 155 C GLU A 14 -1.259 -3.364 -6.459 1.00 0.00 C ATOM 156 O GLU A 14 -1.743 -3.100 -7.560 1.00 0.00 O ATOM 157 CB GLU A 14 -1.069 -5.780 -5.836 1.00 0.00 C ATOM 158 CG GLU A 14 0.290 -5.816 -5.158 1.00 0.00 C ATOM 159 CD GLU A 14 0.849 -7.221 -5.045 1.00 0.00 C ATOM 160 OE1 GLU A 14 0.595 -8.034 -5.958 1.00 0.00 O ATOM 161 OE2 GLU A 14 1.539 -7.507 -4.044 1.00 0.00 O ATOM 0 H GLU A 14 -3.450 -5.218 -6.717 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.740 -4.196 -4.548 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.666 -6.619 -5.478 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.934 -5.919 -6.909 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.988 -5.195 -5.719 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.207 -5.381 -4.162 1.00 0.00 H new ATOM 168 N CYS A 15 -0.217 -2.713 -5.952 1.00 0.00 N ATOM 169 CA CYS A 15 0.430 -1.625 -6.675 1.00 0.00 C ATOM 170 C CYS A 15 1.430 -2.167 -7.693 1.00 0.00 C ATOM 171 O CYS A 15 2.395 -2.842 -7.333 1.00 0.00 O ATOM 172 CB CYS A 15 1.140 -0.686 -5.697 1.00 0.00 C ATOM 173 SG CYS A 15 1.814 0.820 -6.469 1.00 0.00 S ATOM 0 H CYS A 15 0.197 -2.920 -5.043 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.340 -1.068 -7.209 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.439 -0.397 -4.914 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.953 -1.229 -5.214 1.00 0.00 H new ATOM 0 HG CYS A 15 2.823 1.251 -5.771 1.00 0.00 H new ATOM 178 N THR A 16 1.192 -1.867 -8.966 1.00 0.00 N ATOM 179 CA THR A 16 2.070 -2.324 -10.036 1.00 0.00 C ATOM 180 C THR A 16 3.437 -1.656 -9.948 1.00 0.00 C ATOM 181 O THR A 16 4.383 -2.069 -10.619 1.00 0.00 O ATOM 182 CB THR A 16 1.460 -2.041 -11.422 1.00 0.00 C ATOM 183 OG1 THR A 16 2.336 -2.519 -12.449 1.00 0.00 O ATOM 184 CG2 THR A 16 1.214 -0.552 -11.611 1.00 0.00 C ATOM 0 H THR A 16 0.398 -1.309 -9.281 1.00 0.00 H new ATOM 0 HA THR A 16 2.187 -3.401 -9.912 1.00 0.00 H new ATOM 0 HB THR A 16 0.505 -2.562 -11.488 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.247 -2.591 -12.095 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.783 -0.377 -12.597 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.524 -0.197 -10.845 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.158 -0.014 -11.527 1.00 0.00 H new ATOM 192 N GLU A 17 3.534 -0.623 -9.117 1.00 0.00 N ATOM 193 CA GLU A 17 4.788 0.101 -8.943 1.00 0.00 C ATOM 194 C GLU A 17 5.704 -0.624 -7.962 1.00 0.00 C ATOM 195 O GLU A 17 6.805 -1.045 -8.318 1.00 0.00 O ATOM 196 CB GLU A 17 4.516 1.524 -8.449 1.00 0.00 C ATOM 197 CG GLU A 17 3.513 2.283 -9.301 1.00 0.00 C ATOM 198 CD GLU A 17 3.859 2.251 -10.777 1.00 0.00 C ATOM 199 OE1 GLU A 17 5.059 2.136 -11.102 1.00 0.00 O ATOM 200 OE2 GLU A 17 2.930 2.340 -11.606 1.00 0.00 O ATOM 0 H GLU A 17 2.760 -0.269 -8.554 1.00 0.00 H new ATOM 0 HA GLU A 17 5.288 0.149 -9.911 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.149 1.480 -7.424 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.455 2.078 -8.428 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.521 1.856 -9.155 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.467 3.319 -8.965 1.00 0.00 H new ATOM 207 N CYS A 18 5.242 -0.765 -6.724 1.00 0.00 N ATOM 208 CA CYS A 18 6.018 -1.438 -5.690 1.00 0.00 C ATOM 209 C CYS A 18 5.503 -2.856 -5.459 1.00 0.00 C ATOM 210 O CYS A 18 6.282 -3.803 -5.363 1.00 0.00 O ATOM 211 CB CYS A 18 5.961 -0.644 -4.383 1.00 0.00 C ATOM 212 SG CYS A 18 4.276 -0.388 -3.741 1.00 0.00 S ATOM 0 H CYS A 18 4.333 -0.422 -6.413 1.00 0.00 H new ATOM 0 HA CYS A 18 7.053 -1.497 -6.028 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.551 -1.164 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.430 0.327 -4.540 1.00 0.00 H new ATOM 0 HG CYS A 18 4.332 0.291 -2.634 1.00 0.00 H new ATOM 217 N GLY A 19 4.183 -2.994 -5.372 1.00 0.00 N ATOM 218 CA GLY A 19 3.586 -4.298 -5.153 1.00 0.00 C ATOM 219 C GLY A 19 2.826 -4.376 -3.844 1.00 0.00 C ATOM 220 O GLY A 19 2.635 -5.460 -3.291 1.00 0.00 O ATOM 0 H GLY A 19 3.517 -2.225 -5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.910 -4.527 -5.976 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.367 -5.058 -5.162 1.00 0.00 H new ATOM 224 N LYS A 20 2.391 -3.224 -3.345 1.00 0.00 N ATOM 225 CA LYS A 20 1.648 -3.165 -2.092 1.00 0.00 C ATOM 226 C LYS A 20 0.183 -3.527 -2.311 1.00 0.00 C ATOM 227 O LYS A 20 -0.486 -2.954 -3.170 1.00 0.00 O ATOM 228 CB LYS A 20 1.752 -1.766 -1.479 1.00 0.00 C ATOM 229 CG LYS A 20 1.449 -1.731 0.009 1.00 0.00 C ATOM 230 CD LYS A 20 2.105 -0.537 0.683 1.00 0.00 C ATOM 231 CE LYS A 20 1.640 -0.385 2.123 1.00 0.00 C ATOM 232 NZ LYS A 20 1.692 1.033 2.576 1.00 0.00 N ATOM 0 H LYS A 20 2.540 -2.318 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 20 2.085 -3.890 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.757 -1.379 -1.646 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.063 -1.099 -1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.370 -1.689 0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.801 -2.652 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.188 -0.655 0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.871 0.370 0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.620 -0.759 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.265 -0.997 2.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.367 1.095 3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.669 1.383 2.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.076 1.613 1.972 1.00 0.00 H new ATOM 246 N ALA A 21 -0.310 -4.481 -1.528 1.00 0.00 N ATOM 247 CA ALA A 21 -1.697 -4.917 -1.634 1.00 0.00 C ATOM 248 C ALA A 21 -2.597 -4.116 -0.700 1.00 0.00 C ATOM 249 O ALA A 21 -2.317 -3.991 0.493 1.00 0.00 O ATOM 250 CB ALA A 21 -1.808 -6.403 -1.331 1.00 0.00 C ATOM 0 H ALA A 21 0.231 -4.967 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.030 -4.740 -2.657 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.849 -6.714 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.203 -6.966 -2.042 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.451 -6.596 -0.319 1.00 0.00 H new ATOM 256 N PHE A 22 -3.680 -3.574 -1.249 1.00 0.00 N ATOM 257 CA PHE A 22 -4.620 -2.783 -0.464 1.00 0.00 C ATOM 258 C PHE A 22 -6.021 -3.384 -0.527 1.00 0.00 C ATOM 259 O PHE A 22 -6.486 -3.797 -1.590 1.00 0.00 O ATOM 260 CB PHE A 22 -4.650 -1.339 -0.968 1.00 0.00 C ATOM 261 CG PHE A 22 -3.293 -0.698 -1.031 1.00 0.00 C ATOM 262 CD1 PHE A 22 -2.462 -0.909 -2.119 1.00 0.00 C ATOM 263 CD2 PHE A 22 -2.848 0.116 -0.001 1.00 0.00 C ATOM 264 CE1 PHE A 22 -1.213 -0.321 -2.179 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.600 0.707 -0.056 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.781 0.489 -1.147 1.00 0.00 C ATOM 0 H PHE A 22 -3.928 -3.668 -2.234 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.286 -2.792 0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.099 -1.318 -1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.292 -0.748 -0.315 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.794 -1.540 -2.930 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.484 0.290 0.854 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.575 -0.495 -3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.265 1.339 0.753 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.194 0.951 -1.193 1.00 0.00 H new ATOM 276 N THR A 23 -6.692 -3.431 0.620 1.00 0.00 N ATOM 277 CA THR A 23 -8.038 -3.982 0.697 1.00 0.00 C ATOM 278 C THR A 23 -9.083 -2.939 0.319 1.00 0.00 C ATOM 279 O THR A 23 -10.280 -3.144 0.518 1.00 0.00 O ATOM 280 CB THR A 23 -8.348 -4.513 2.109 1.00 0.00 C ATOM 281 OG1 THR A 23 -9.615 -5.180 2.115 1.00 0.00 O ATOM 282 CG2 THR A 23 -8.361 -3.379 3.123 1.00 0.00 C ATOM 0 H THR A 23 -6.324 -3.093 1.509 1.00 0.00 H new ATOM 0 HA THR A 23 -8.081 -4.809 -0.012 1.00 0.00 H new ATOM 0 HB THR A 23 -7.565 -5.219 2.387 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.271 -4.640 1.627 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.582 -3.778 4.113 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.386 -2.893 3.138 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.125 -2.652 2.846 1.00 0.00 H new ATOM 290 N ARG A 24 -8.622 -1.819 -0.229 1.00 0.00 N ATOM 291 CA ARG A 24 -9.517 -0.742 -0.634 1.00 0.00 C ATOM 292 C ARG A 24 -9.046 -0.107 -1.940 1.00 0.00 C ATOM 293 O ARG A 24 -7.990 0.523 -1.991 1.00 0.00 O ATOM 294 CB ARG A 24 -9.600 0.322 0.462 1.00 0.00 C ATOM 295 CG ARG A 24 -10.606 -0.006 1.553 1.00 0.00 C ATOM 296 CD ARG A 24 -10.565 1.020 2.675 1.00 0.00 C ATOM 297 NE ARG A 24 -11.294 0.569 3.857 1.00 0.00 N ATOM 298 CZ ARG A 24 -11.117 1.081 5.070 1.00 0.00 C ATOM 299 NH1 ARG A 24 -10.240 2.057 5.259 1.00 0.00 N ATOM 300 NH2 ARG A 24 -11.819 0.617 6.096 1.00 0.00 N ATOM 0 H ARG A 24 -7.634 -1.634 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.508 -1.167 -0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.615 0.445 0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.865 1.278 0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.609 -0.041 1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.397 -0.997 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.528 1.222 2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.991 1.959 2.323 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.977 -0.180 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.699 2.416 4.472 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -10.106 2.449 6.191 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.495 -0.133 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.682 1.011 7.027 1.00 0.00 H new ATOM 314 N LYS A 25 -9.838 -0.277 -2.993 1.00 0.00 N ATOM 315 CA LYS A 25 -9.504 0.279 -4.299 1.00 0.00 C ATOM 316 C LYS A 25 -9.161 1.761 -4.187 1.00 0.00 C ATOM 317 O LYS A 25 -8.238 2.245 -4.843 1.00 0.00 O ATOM 318 CB LYS A 25 -10.671 0.087 -5.271 1.00 0.00 C ATOM 319 CG LYS A 25 -10.277 0.238 -6.730 1.00 0.00 C ATOM 320 CD LYS A 25 -11.473 0.600 -7.596 1.00 0.00 C ATOM 321 CE LYS A 25 -11.289 0.124 -9.028 1.00 0.00 C ATOM 322 NZ LYS A 25 -10.535 1.112 -9.849 1.00 0.00 N ATOM 0 H LYS A 25 -10.716 -0.796 -2.968 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.631 -0.251 -4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.100 -0.904 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -11.451 0.811 -5.037 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.512 1.009 -6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.836 -0.693 -7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.375 0.155 -7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.617 1.680 -7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.759 -0.828 -9.029 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.265 -0.054 -9.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.431 0.750 -10.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.053 2.014 -9.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.594 1.263 -9.433 1.00 0.00 H new ATOM 336 N SER A 26 -9.908 2.476 -3.353 1.00 0.00 N ATOM 337 CA SER A 26 -9.684 3.904 -3.157 1.00 0.00 C ATOM 338 C SER A 26 -8.370 4.151 -2.421 1.00 0.00 C ATOM 339 O SER A 26 -7.592 5.031 -2.793 1.00 0.00 O ATOM 340 CB SER A 26 -10.844 4.522 -2.375 1.00 0.00 C ATOM 341 OG SER A 26 -10.554 5.858 -2.002 1.00 0.00 O ATOM 0 H SER A 26 -10.674 2.090 -2.801 1.00 0.00 H new ATOM 0 HA SER A 26 -9.626 4.376 -4.138 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.749 4.499 -2.982 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.043 3.927 -1.483 1.00 0.00 H new ATOM 0 HG SER A 26 -11.312 6.231 -1.505 1.00 0.00 H new ATOM 347 N THR A 27 -8.129 3.369 -1.374 1.00 0.00 N ATOM 348 CA THR A 27 -6.912 3.503 -0.584 1.00 0.00 C ATOM 349 C THR A 27 -5.672 3.425 -1.467 1.00 0.00 C ATOM 350 O THR A 27 -4.778 4.267 -1.375 1.00 0.00 O ATOM 351 CB THR A 27 -6.824 2.413 0.501 1.00 0.00 C ATOM 352 OG1 THR A 27 -7.896 2.566 1.438 1.00 0.00 O ATOM 353 CG2 THR A 27 -5.491 2.482 1.231 1.00 0.00 C ATOM 0 H THR A 27 -8.761 2.636 -1.053 1.00 0.00 H new ATOM 0 HA THR A 27 -6.953 4.481 -0.104 1.00 0.00 H new ATOM 0 HB THR A 27 -6.904 1.441 0.015 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.671 2.102 2.271 1.00 0.00 H new ATOM 0 HG21 THR A 27 -5.452 1.703 1.992 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.678 2.335 0.519 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.386 3.458 1.705 1.00 0.00 H new ATOM 361 N LEU A 28 -5.624 2.412 -2.324 1.00 0.00 N ATOM 362 CA LEU A 28 -4.493 2.225 -3.226 1.00 0.00 C ATOM 363 C LEU A 28 -4.349 3.413 -4.172 1.00 0.00 C ATOM 364 O LEU A 28 -3.282 4.020 -4.265 1.00 0.00 O ATOM 365 CB LEU A 28 -4.665 0.935 -4.031 1.00 0.00 C ATOM 366 CG LEU A 28 -3.875 0.849 -5.338 1.00 0.00 C ATOM 367 CD1 LEU A 28 -2.380 0.876 -5.060 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.254 -0.407 -6.108 1.00 0.00 C ATOM 0 H LEU A 28 -6.355 1.707 -2.414 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.588 2.152 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.376 0.095 -3.399 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.723 0.812 -4.261 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.126 1.715 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.834 0.814 -6.001 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.121 1.804 -4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.112 0.029 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.682 -0.452 -7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.033 -1.286 -5.502 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.319 -0.385 -6.339 1.00 0.00 H new ATOM 380 N SER A 29 -5.431 3.740 -4.871 1.00 0.00 N ATOM 381 CA SER A 29 -5.425 4.855 -5.812 1.00 0.00 C ATOM 382 C SER A 29 -4.660 6.044 -5.239 1.00 0.00 C ATOM 383 O SER A 29 -3.975 6.764 -5.966 1.00 0.00 O ATOM 384 CB SER A 29 -6.857 5.271 -6.151 1.00 0.00 C ATOM 385 OG SER A 29 -6.911 5.946 -7.396 1.00 0.00 O ATOM 0 H SER A 29 -6.323 3.249 -4.804 1.00 0.00 H new ATOM 0 HA SER A 29 -4.924 4.527 -6.723 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.497 4.389 -6.184 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.247 5.919 -5.365 1.00 0.00 H new ATOM 0 HG SER A 29 -7.837 6.200 -7.590 1.00 0.00 H new ATOM 391 N MET A 30 -4.782 6.244 -3.931 1.00 0.00 N ATOM 392 CA MET A 30 -4.102 7.346 -3.260 1.00 0.00 C ATOM 393 C MET A 30 -2.627 7.022 -3.043 1.00 0.00 C ATOM 394 O MET A 30 -1.773 7.908 -3.091 1.00 0.00 O ATOM 395 CB MET A 30 -4.773 7.646 -1.918 1.00 0.00 C ATOM 396 CG MET A 30 -6.199 8.155 -2.052 1.00 0.00 C ATOM 397 SD MET A 30 -6.701 9.189 -0.662 1.00 0.00 S ATOM 398 CE MET A 30 -8.025 8.202 0.032 1.00 0.00 C ATOM 0 H MET A 30 -5.345 5.658 -3.315 1.00 0.00 H new ATOM 0 HA MET A 30 -4.173 8.227 -3.898 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.775 6.740 -1.311 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.180 8.387 -1.382 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.292 8.725 -2.976 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.878 7.306 -2.132 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.439 8.710 0.903 1.00 0.00 H new ATOM 0 HE2 MET A 30 -8.807 8.066 -0.715 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.635 7.229 0.331 1.00 0.00 H new ATOM 408 N HIS A 31 -2.334 5.748 -2.803 1.00 0.00 N ATOM 409 CA HIS A 31 -0.962 5.308 -2.579 1.00 0.00 C ATOM 410 C HIS A 31 -0.150 5.384 -3.868 1.00 0.00 C ATOM 411 O HIS A 31 1.012 5.790 -3.857 1.00 0.00 O ATOM 412 CB HIS A 31 -0.944 3.879 -2.035 1.00 0.00 C ATOM 413 CG HIS A 31 0.317 3.134 -2.348 1.00 0.00 C ATOM 414 ND1 HIS A 31 1.435 3.176 -1.541 1.00 0.00 N ATOM 415 CD2 HIS A 31 0.633 2.325 -3.385 1.00 0.00 C ATOM 416 CE1 HIS A 31 2.384 2.425 -2.070 1.00 0.00 C ATOM 417 NE2 HIS A 31 1.923 1.897 -3.190 1.00 0.00 N ATOM 0 H HIS A 31 -3.028 5.002 -2.759 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.509 5.974 -1.845 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.080 3.909 -0.954 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.791 3.331 -2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.010 2.064 -4.213 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.370 2.269 -1.657 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.441 1.273 -3.809 1.00 0.00 H new ATOM 425 N GLN A 32 -0.769 4.990 -4.976 1.00 0.00 N ATOM 426 CA GLN A 32 -0.102 5.012 -6.273 1.00 0.00 C ATOM 427 C GLN A 32 0.446 6.402 -6.579 1.00 0.00 C ATOM 428 O GLN A 32 1.325 6.562 -7.426 1.00 0.00 O ATOM 429 CB GLN A 32 -1.070 4.578 -7.375 1.00 0.00 C ATOM 430 CG GLN A 32 -1.620 3.174 -7.185 1.00 0.00 C ATOM 431 CD GLN A 32 -2.289 2.635 -8.433 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.628 2.353 -9.433 1.00 0.00 O ATOM 433 NE2 GLN A 32 -3.608 2.488 -8.382 1.00 0.00 N ATOM 0 H GLN A 32 -1.731 4.652 -5.002 1.00 0.00 H new ATOM 0 HA GLN A 32 0.733 4.312 -6.237 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.901 5.282 -7.415 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.560 4.632 -8.337 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.809 2.506 -6.895 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.338 3.177 -6.365 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.116 2.734 -7.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.113 2.129 -9.192 1.00 0.00 H new ATOM 442 N LYS A 33 -0.078 7.406 -5.884 1.00 0.00 N ATOM 443 CA LYS A 33 0.358 8.783 -6.080 1.00 0.00 C ATOM 444 C LYS A 33 1.801 8.967 -5.620 1.00 0.00 C ATOM 445 O LYS A 33 2.447 9.961 -5.955 1.00 0.00 O ATOM 446 CB LYS A 33 -0.558 9.743 -5.318 1.00 0.00 C ATOM 447 CG LYS A 33 -1.933 9.896 -5.944 1.00 0.00 C ATOM 448 CD LYS A 33 -2.656 11.121 -5.408 1.00 0.00 C ATOM 449 CE LYS A 33 -2.994 10.967 -3.933 1.00 0.00 C ATOM 450 NZ LYS A 33 -1.908 11.488 -3.058 1.00 0.00 N ATOM 0 H LYS A 33 -0.806 7.291 -5.179 1.00 0.00 H new ATOM 0 HA LYS A 33 0.303 9.007 -7.145 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.672 9.388 -4.294 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.081 10.722 -5.265 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.834 9.975 -7.027 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.527 9.005 -5.742 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.032 12.004 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.571 11.283 -5.977 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.921 11.497 -3.716 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.168 9.915 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.609 10.744 -2.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.098 11.776 -3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.257 12.308 -2.522 1.00 0.00 H new ATOM 464 N ILE A 34 2.300 8.004 -4.853 1.00 0.00 N ATOM 465 CA ILE A 34 3.667 8.059 -4.350 1.00 0.00 C ATOM 466 C ILE A 34 4.669 7.697 -5.440 1.00 0.00 C ATOM 467 O ILE A 34 5.878 7.846 -5.261 1.00 0.00 O ATOM 468 CB ILE A 34 3.864 7.113 -3.151 1.00 0.00 C ATOM 469 CG1 ILE A 34 4.041 5.672 -3.635 1.00 0.00 C ATOM 470 CG2 ILE A 34 2.686 7.216 -2.195 1.00 0.00 C ATOM 471 CD1 ILE A 34 4.347 4.694 -2.522 1.00 0.00 C ATOM 0 H ILE A 34 1.778 7.176 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 34 3.843 9.085 -4.025 1.00 0.00 H new ATOM 0 HB ILE A 34 4.766 7.411 -2.617 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.132 5.355 -4.147 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.847 5.640 -4.368 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.841 6.541 -1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.603 8.239 -1.829 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.769 6.941 -2.716 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.460 3.693 -2.938 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.272 4.986 -2.025 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.530 4.697 -1.800 1.00 0.00 H new ATOM 483 N HIS A 35 4.158 7.221 -6.571 1.00 0.00 N ATOM 484 CA HIS A 35 5.009 6.839 -7.693 1.00 0.00 C ATOM 485 C HIS A 35 4.858 7.824 -8.849 1.00 0.00 C ATOM 486 O HIS A 35 5.799 8.053 -9.610 1.00 0.00 O ATOM 487 CB HIS A 35 4.664 5.426 -8.164 1.00 0.00 C ATOM 488 CG HIS A 35 4.777 4.392 -7.086 1.00 0.00 C ATOM 489 ND1 HIS A 35 5.980 4.018 -6.524 1.00 0.00 N ATOM 490 CD2 HIS A 35 3.828 3.652 -6.466 1.00 0.00 C ATOM 491 CE1 HIS A 35 5.766 3.093 -5.606 1.00 0.00 C ATOM 492 NE2 HIS A 35 4.469 2.852 -5.551 1.00 0.00 N ATOM 0 H HIS A 35 3.160 7.091 -6.735 1.00 0.00 H new ATOM 0 HA HIS A 35 6.045 6.858 -7.355 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.647 5.421 -8.556 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.325 5.155 -8.987 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.892 4.397 -6.778 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.765 3.684 -6.655 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.523 2.615 -5.003 1.00 0.00 H new