USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 HIS : no HE2:sc= -4.57! C(o=-3.8!,f=-16!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.791 USER MOD Set 2.1: A 15 CYS SG : rot 100:sc= -0.957 USER MOD Set 2.2: A 18 CYS SG : rot -62:sc= -0.781 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -5.59! C(o=-7.3!,f=-9.7!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.0176 K(o=-7.3,f=-8.5) USER MOD Single : A 13 SER OG : rot 26:sc= 0.445 USER MOD Single : A 16 GLN : amide:sc= -0.0698 K(o=-0.07,f=-1.4!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.146 USER MOD Single : A 32 GLN : amide:sc= -0.486 K(o=-0.49,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.951 2.208 1.849 1.00 0.00 N ATOM 137 CA SER A 13 -3.593 1.692 1.720 1.00 0.00 C ATOM 138 C SER A 13 -3.546 0.201 2.040 1.00 0.00 C ATOM 139 O SER A 13 -2.912 -0.217 3.009 1.00 0.00 O ATOM 140 CB SER A 13 -2.644 2.454 2.647 1.00 0.00 C ATOM 141 OG SER A 13 -2.983 3.829 2.705 1.00 0.00 O ATOM 0 HA SER A 13 -3.273 1.835 0.688 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.685 2.024 3.648 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.619 2.343 2.294 1.00 0.00 H new ATOM 0 HG SER A 13 -3.935 3.940 2.503 1.00 0.00 H new ATOM 147 N GLU A 14 -4.221 -0.596 1.218 1.00 0.00 N ATOM 148 CA GLU A 14 -4.257 -2.041 1.413 1.00 0.00 C ATOM 149 C GLU A 14 -3.071 -2.713 0.726 1.00 0.00 C ATOM 150 O GLU A 14 -2.733 -2.387 -0.412 1.00 0.00 O ATOM 151 CB GLU A 14 -5.567 -2.618 0.874 1.00 0.00 C ATOM 152 CG GLU A 14 -5.559 -4.133 0.750 1.00 0.00 C ATOM 153 CD GLU A 14 -6.673 -4.651 -0.139 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.811 -4.791 0.358 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.409 -4.917 -1.330 1.00 0.00 O ATOM 0 H GLU A 14 -4.750 -0.266 0.411 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.194 -2.239 2.483 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.383 -2.320 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.771 -2.183 -0.104 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.599 -4.456 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.655 -4.576 1.741 1.00 0.00 H new ATOM 162 N CYS A 15 -2.444 -3.652 1.426 1.00 0.00 N ATOM 163 CA CYS A 15 -1.296 -4.370 0.886 1.00 0.00 C ATOM 164 C CYS A 15 -1.732 -5.366 -0.184 1.00 0.00 C ATOM 165 O CYS A 15 -2.078 -6.507 0.121 1.00 0.00 O ATOM 166 CB CYS A 15 -0.552 -5.100 2.006 1.00 0.00 C ATOM 167 SG CYS A 15 1.151 -5.583 1.576 1.00 0.00 S ATOM 0 H CYS A 15 -2.712 -3.934 2.369 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.626 -3.642 0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.525 -4.459 2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.114 -5.993 2.279 1.00 0.00 H new ATOM 0 HG CYS A 15 1.986 -4.727 2.085 1.00 0.00 H new ATOM 172 N GLN A 16 -1.711 -4.927 -1.438 1.00 0.00 N ATOM 173 CA GLN A 16 -2.105 -5.780 -2.553 1.00 0.00 C ATOM 174 C GLN A 16 -1.338 -7.098 -2.526 1.00 0.00 C ATOM 175 O GLN A 16 -1.741 -8.073 -3.159 1.00 0.00 O ATOM 176 CB GLN A 16 -1.862 -5.062 -3.882 1.00 0.00 C ATOM 177 CG GLN A 16 -0.421 -4.621 -4.081 1.00 0.00 C ATOM 178 CD GLN A 16 -0.299 -3.430 -5.012 1.00 0.00 C ATOM 179 OE1 GLN A 16 -1.280 -2.998 -5.618 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.909 -2.892 -5.130 1.00 0.00 N ATOM 0 H GLN A 16 -1.425 -3.986 -1.708 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.169 -5.997 -2.455 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.147 -5.723 -4.700 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.511 -4.188 -3.937 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.014 -4.368 -3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.157 -5.453 -4.483 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.694 -3.282 -4.609 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.052 -2.088 -5.742 1.00 0.00 H new ATOM 189 N GLU A 17 -0.232 -7.119 -1.789 1.00 0.00 N ATOM 190 CA GLU A 17 0.591 -8.318 -1.682 1.00 0.00 C ATOM 191 C GLU A 17 -0.135 -9.408 -0.897 1.00 0.00 C ATOM 192 O GLU A 17 -0.258 -10.543 -1.357 1.00 0.00 O ATOM 193 CB GLU A 17 1.924 -7.990 -1.007 1.00 0.00 C ATOM 194 CG GLU A 17 2.790 -7.029 -1.804 1.00 0.00 C ATOM 195 CD GLU A 17 3.516 -7.710 -2.948 1.00 0.00 C ATOM 196 OE1 GLU A 17 2.848 -8.088 -3.933 1.00 0.00 O ATOM 197 OE2 GLU A 17 4.752 -7.865 -2.858 1.00 0.00 O ATOM 0 H GLU A 17 0.115 -6.320 -1.258 1.00 0.00 H new ATOM 0 HA GLU A 17 0.783 -8.687 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.728 -7.560 -0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.477 -8.915 -0.845 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.167 -6.227 -2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.520 -6.567 -1.139 1.00 0.00 H new ATOM 204 N CYS A 18 -0.613 -9.054 0.291 1.00 0.00 N ATOM 205 CA CYS A 18 -1.326 -9.999 1.142 1.00 0.00 C ATOM 206 C CYS A 18 -2.805 -9.638 1.236 1.00 0.00 C ATOM 207 O CYS A 18 -3.673 -10.508 1.166 1.00 0.00 O ATOM 208 CB CYS A 18 -0.706 -10.026 2.540 1.00 0.00 C ATOM 209 SG CYS A 18 -0.631 -8.397 3.352 1.00 0.00 S ATOM 0 H CYS A 18 -0.519 -8.119 0.687 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.240 -10.989 0.694 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.281 -10.707 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.303 -10.432 2.470 1.00 0.00 H new ATOM 0 HG CYS A 18 0.125 -7.600 2.657 1.00 0.00 H new ATOM 214 N GLY A 19 -3.085 -8.348 1.394 1.00 0.00 N ATOM 215 CA GLY A 19 -4.460 -7.894 1.494 1.00 0.00 C ATOM 216 C GLY A 19 -4.788 -7.337 2.865 1.00 0.00 C ATOM 217 O GLY A 19 -5.871 -7.578 3.400 1.00 0.00 O ATOM 0 H GLY A 19 -2.384 -7.609 1.455 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.642 -7.128 0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.131 -8.724 1.273 1.00 0.00 H new ATOM 221 N LYS A 20 -3.850 -6.591 3.438 1.00 0.00 N ATOM 222 CA LYS A 20 -4.043 -5.997 4.756 1.00 0.00 C ATOM 223 C LYS A 20 -4.296 -4.497 4.646 1.00 0.00 C ATOM 224 O LYS A 20 -3.398 -3.731 4.295 1.00 0.00 O ATOM 225 CB LYS A 20 -2.819 -6.255 5.639 1.00 0.00 C ATOM 226 CG LYS A 20 -3.146 -6.353 7.118 1.00 0.00 C ATOM 227 CD LYS A 20 -2.124 -7.196 7.861 1.00 0.00 C ATOM 228 CE LYS A 20 -2.007 -6.776 9.318 1.00 0.00 C ATOM 229 NZ LYS A 20 -0.771 -7.311 9.953 1.00 0.00 N ATOM 0 H LYS A 20 -2.948 -6.383 3.010 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.917 -6.462 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.340 -7.180 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.097 -5.453 5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.178 -5.353 7.551 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.138 -6.787 7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.409 -8.247 7.806 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.152 -7.103 7.376 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.007 -5.688 9.383 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.879 -7.128 9.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.729 -7.002 10.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.783 -8.350 9.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.063 -6.955 9.444 1.00 0.00 H new ATOM 243 N ILE A 21 -5.522 -4.085 4.948 1.00 0.00 N ATOM 244 CA ILE A 21 -5.891 -2.676 4.885 1.00 0.00 C ATOM 245 C ILE A 21 -5.198 -1.876 5.983 1.00 0.00 C ATOM 246 O ILE A 21 -5.061 -2.344 7.113 1.00 0.00 O ATOM 247 CB ILE A 21 -7.414 -2.487 5.011 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.138 -3.231 3.887 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.768 -1.007 4.988 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.228 -4.724 4.111 1.00 0.00 C ATOM 0 H ILE A 21 -6.277 -4.706 5.239 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.567 -2.308 3.912 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.739 -2.904 5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.145 -2.826 3.784 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.621 -3.043 2.946 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.848 -0.890 5.078 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.278 -0.503 5.821 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.432 -0.567 4.049 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.753 -5.186 3.275 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.224 -5.142 4.184 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.772 -4.921 5.035 1.00 0.00 H new ATOM 262 N PHE A 22 -4.764 -0.667 5.642 1.00 0.00 N ATOM 263 CA PHE A 22 -4.086 0.199 6.599 1.00 0.00 C ATOM 264 C PHE A 22 -4.680 1.604 6.577 1.00 0.00 C ATOM 265 O PHE A 22 -4.912 2.175 5.512 1.00 0.00 O ATOM 266 CB PHE A 22 -2.588 0.261 6.290 1.00 0.00 C ATOM 267 CG PHE A 22 -1.879 -1.047 6.493 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.448 -1.429 7.753 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.643 -1.895 5.422 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.796 -2.633 7.942 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.992 -3.100 5.606 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.567 -3.469 6.867 1.00 0.00 C ATOM 0 H PHE A 22 -4.870 -0.265 4.710 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.228 -0.220 7.595 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.451 0.583 5.258 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.126 1.018 6.924 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.623 -0.779 8.597 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.971 -1.611 4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.466 -2.920 8.930 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.816 -3.753 4.764 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.057 -4.410 7.012 1.00 0.00 H new ATOM 282 N ARG A 23 -4.923 2.156 7.762 1.00 0.00 N ATOM 283 CA ARG A 23 -5.492 3.493 7.880 1.00 0.00 C ATOM 284 C ARG A 23 -4.756 4.478 6.976 1.00 0.00 C ATOM 285 O ARG A 23 -5.344 5.056 6.061 1.00 0.00 O ATOM 286 CB ARG A 23 -5.429 3.971 9.332 1.00 0.00 C ATOM 287 CG ARG A 23 -6.290 5.192 9.609 1.00 0.00 C ATOM 288 CD ARG A 23 -7.771 4.846 9.590 1.00 0.00 C ATOM 289 NE ARG A 23 -8.153 4.017 10.729 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.214 3.217 10.733 1.00 0.00 C ATOM 291 NH1 ARG A 23 -9.993 3.139 9.663 1.00 0.00 N ATOM 292 NH2 ARG A 23 -9.497 2.493 11.808 1.00 0.00 N ATOM 0 H ARG A 23 -4.735 1.698 8.654 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.535 3.447 7.565 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.744 3.159 9.987 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.394 4.202 9.585 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.026 5.612 10.580 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.085 5.960 8.863 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.358 5.764 9.597 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.009 4.322 8.664 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.574 4.054 11.568 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.778 3.694 8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.807 2.524 9.668 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.900 2.550 12.633 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.312 1.879 11.810 1.00 0.00 H new ATOM 306 N HIS A 24 -3.467 4.665 7.240 1.00 0.00 N ATOM 307 CA HIS A 24 -2.651 5.581 6.450 1.00 0.00 C ATOM 308 C HIS A 24 -1.479 4.846 5.806 1.00 0.00 C ATOM 309 O HIS A 24 -1.148 3.725 6.193 1.00 0.00 O ATOM 310 CB HIS A 24 -2.133 6.721 7.327 1.00 0.00 C ATOM 311 CG HIS A 24 -1.923 6.329 8.758 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.674 6.130 9.308 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.812 6.101 9.753 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.805 5.794 10.579 1.00 0.00 C ATOM 315 NE2 HIS A 24 -2.092 5.770 10.874 1.00 0.00 N ATOM 0 H HIS A 24 -2.965 4.195 7.994 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.276 5.996 5.659 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.191 7.085 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.840 7.550 7.286 1.00 0.00 H new ATOM 0 HD1 HIS A 24 0.212 6.227 8.812 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.887 6.167 9.679 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.003 5.576 11.261 1.00 0.00 H new ATOM 323 N SER A 25 -0.855 5.485 4.822 1.00 0.00 N ATOM 324 CA SER A 25 0.277 4.890 4.121 1.00 0.00 C ATOM 325 C SER A 25 1.343 4.424 5.108 1.00 0.00 C ATOM 326 O SER A 25 1.697 3.246 5.145 1.00 0.00 O ATOM 327 CB SER A 25 0.880 5.895 3.138 1.00 0.00 C ATOM 328 OG SER A 25 1.263 7.089 3.799 1.00 0.00 O ATOM 0 H SER A 25 -1.114 6.415 4.492 1.00 0.00 H new ATOM 0 HA SER A 25 -0.084 4.023 3.568 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.747 5.453 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 25 0.155 6.125 2.357 1.00 0.00 H new ATOM 0 HG SER A 25 1.647 7.714 3.149 1.00 0.00 H new ATOM 334 N SER A 26 1.850 5.358 5.906 1.00 0.00 N ATOM 335 CA SER A 26 2.879 5.045 6.891 1.00 0.00 C ATOM 336 C SER A 26 2.691 3.636 7.444 1.00 0.00 C ATOM 337 O SER A 26 3.616 2.823 7.432 1.00 0.00 O ATOM 338 CB SER A 26 2.846 6.062 8.034 1.00 0.00 C ATOM 339 OG SER A 26 1.549 6.609 8.193 1.00 0.00 O ATOM 0 H SER A 26 1.565 6.337 5.890 1.00 0.00 H new ATOM 0 HA SER A 26 3.849 5.096 6.396 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.158 5.582 8.961 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.559 6.862 7.834 1.00 0.00 H new ATOM 0 HG SER A 26 1.554 7.254 8.930 1.00 0.00 H new ATOM 345 N LEU A 27 1.486 3.353 7.927 1.00 0.00 N ATOM 346 CA LEU A 27 1.174 2.042 8.485 1.00 0.00 C ATOM 347 C LEU A 27 1.545 0.932 7.507 1.00 0.00 C ATOM 348 O LEU A 27 2.250 -0.014 7.862 1.00 0.00 O ATOM 349 CB LEU A 27 -0.312 1.954 8.834 1.00 0.00 C ATOM 350 CG LEU A 27 -0.726 2.571 10.171 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.231 2.780 10.219 1.00 0.00 C ATOM 352 CD2 LEU A 27 -0.269 1.693 11.327 1.00 0.00 C ATOM 0 H LEU A 27 0.709 4.014 7.943 1.00 0.00 H new ATOM 0 HA LEU A 27 1.762 1.912 9.394 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.880 2.440 8.041 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.602 0.903 8.836 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.243 3.543 10.267 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.507 3.220 11.177 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.531 3.449 9.413 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.735 1.821 10.101 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.572 2.147 12.271 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.724 0.707 11.237 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.816 1.596 11.303 1.00 0.00 H new ATOM 364 N LEU A 28 1.068 1.053 6.274 1.00 0.00 N ATOM 365 CA LEU A 28 1.351 0.061 5.242 1.00 0.00 C ATOM 366 C LEU A 28 2.839 0.028 4.912 1.00 0.00 C ATOM 367 O LEU A 28 3.393 -1.027 4.601 1.00 0.00 O ATOM 368 CB LEU A 28 0.543 0.366 3.979 1.00 0.00 C ATOM 369 CG LEU A 28 1.027 -0.308 2.694 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.700 -1.793 2.715 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.407 0.360 1.476 1.00 0.00 C ATOM 0 H LEU A 28 0.483 1.829 5.964 1.00 0.00 H new ATOM 0 HA LEU A 28 1.061 -0.918 5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.492 0.070 4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.544 1.445 3.823 1.00 0.00 H new ATOM 0 HG LEU A 28 2.110 -0.196 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.052 -2.256 1.793 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.192 -2.262 3.567 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.378 -1.927 2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.762 -0.132 0.571 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.679 0.280 1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.692 1.412 1.453 1.00 0.00 H new ATOM 383 N ILE A 29 3.482 1.189 4.985 1.00 0.00 N ATOM 384 CA ILE A 29 4.908 1.291 4.698 1.00 0.00 C ATOM 385 C ILE A 29 5.725 0.431 5.655 1.00 0.00 C ATOM 386 O ILE A 29 6.675 -0.237 5.248 1.00 0.00 O ATOM 387 CB ILE A 29 5.397 2.749 4.790 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.699 3.612 3.738 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.907 2.812 4.618 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.203 5.037 3.694 1.00 0.00 C ATOM 0 H ILE A 29 3.039 2.071 5.240 1.00 0.00 H new ATOM 0 HA ILE A 29 5.051 0.931 3.679 1.00 0.00 H new ATOM 0 HB ILE A 29 5.146 3.139 5.776 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.836 3.156 2.757 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.628 3.620 3.939 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.238 3.848 4.685 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.387 2.226 5.402 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.179 2.407 3.643 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.663 5.590 2.925 1.00 0.00 H new ATOM 0 HD12 ILE A 29 5.041 5.510 4.663 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.268 5.039 3.462 1.00 0.00 H new ATOM 402 N GLU A 30 5.347 0.451 6.930 1.00 0.00 N ATOM 403 CA GLU A 30 6.045 -0.329 7.945 1.00 0.00 C ATOM 404 C GLU A 30 5.757 -1.819 7.780 1.00 0.00 C ATOM 405 O GLU A 30 6.613 -2.662 8.053 1.00 0.00 O ATOM 406 CB GLU A 30 5.632 0.129 9.345 1.00 0.00 C ATOM 407 CG GLU A 30 6.085 1.540 9.682 1.00 0.00 C ATOM 408 CD GLU A 30 7.518 1.591 10.173 1.00 0.00 C ATOM 409 OE1 GLU A 30 8.362 0.856 9.617 1.00 0.00 O ATOM 410 OE2 GLU A 30 7.797 2.366 11.112 1.00 0.00 O ATOM 0 H GLU A 30 4.562 0.998 7.284 1.00 0.00 H new ATOM 0 HA GLU A 30 7.115 -0.167 7.818 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.547 0.075 9.430 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.045 -0.562 10.081 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.985 2.170 8.798 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.428 1.956 10.446 1.00 0.00 H new ATOM 417 N HIS A 31 4.546 -2.135 7.333 1.00 0.00 N ATOM 418 CA HIS A 31 4.145 -3.523 7.131 1.00 0.00 C ATOM 419 C HIS A 31 4.850 -4.122 5.919 1.00 0.00 C ATOM 420 O HIS A 31 5.398 -5.222 5.989 1.00 0.00 O ATOM 421 CB HIS A 31 2.629 -3.617 6.952 1.00 0.00 C ATOM 422 CG HIS A 31 2.181 -4.884 6.292 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.825 -6.015 6.998 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.030 -5.196 4.984 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.477 -6.967 6.152 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.592 -6.496 4.923 1.00 0.00 N ATOM 0 H HIS A 31 3.826 -1.450 7.104 1.00 0.00 H new ATOM 0 HA HIS A 31 4.435 -4.091 8.015 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.151 -3.537 7.928 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.288 -2.768 6.359 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.219 -4.544 4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.153 -7.962 6.419 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.389 -7.014 4.068 1.00 0.00 H new ATOM 434 N GLN A 32 4.831 -3.392 4.808 1.00 0.00 N ATOM 435 CA GLN A 32 5.468 -3.853 3.581 1.00 0.00 C ATOM 436 C GLN A 32 6.882 -4.356 3.856 1.00 0.00 C ATOM 437 O GLN A 32 7.292 -5.396 3.342 1.00 0.00 O ATOM 438 CB GLN A 32 5.507 -2.726 2.547 1.00 0.00 C ATOM 439 CG GLN A 32 4.177 -2.494 1.850 1.00 0.00 C ATOM 440 CD GLN A 32 4.326 -1.737 0.545 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.430 -1.601 0.015 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.213 -1.240 0.018 1.00 0.00 N ATOM 0 H GLN A 32 4.381 -2.479 4.733 1.00 0.00 H new ATOM 0 HA GLN A 32 4.879 -4.680 3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.816 -1.804 3.039 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.265 -2.957 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.701 -3.455 1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.515 -1.938 2.514 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.320 -1.376 0.491 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.251 -0.722 -0.860 1.00 0.00 H new ATOM 451 N ALA A 33 7.621 -3.610 4.670 1.00 0.00 N ATOM 452 CA ALA A 33 8.988 -3.981 5.015 1.00 0.00 C ATOM 453 C ALA A 33 9.082 -5.460 5.374 1.00 0.00 C ATOM 454 O ALA A 33 10.070 -6.124 5.058 1.00 0.00 O ATOM 455 CB ALA A 33 9.493 -3.123 6.166 1.00 0.00 C ATOM 0 H ALA A 33 7.296 -2.745 5.103 1.00 0.00 H new ATOM 0 HA ALA A 33 9.617 -3.806 4.142 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.515 -3.411 6.413 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.472 -2.073 5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.854 -3.270 7.037 1.00 0.00 H new ATOM 461 N LEU A 34 8.049 -5.970 6.035 1.00 0.00 N ATOM 462 CA LEU A 34 8.015 -7.371 6.438 1.00 0.00 C ATOM 463 C LEU A 34 8.170 -8.289 5.230 1.00 0.00 C ATOM 464 O LEU A 34 8.875 -9.297 5.289 1.00 0.00 O ATOM 465 CB LEU A 34 6.704 -7.682 7.163 1.00 0.00 C ATOM 466 CG LEU A 34 5.530 -8.103 6.278 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.699 -9.542 5.816 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.214 -7.930 7.021 1.00 0.00 C ATOM 0 H LEU A 34 7.224 -5.434 6.303 1.00 0.00 H new ATOM 0 HA LEU A 34 8.850 -7.548 7.116 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.891 -8.476 7.885 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.407 -6.799 7.730 1.00 0.00 H new ATOM 0 HG LEU A 34 5.514 -7.460 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.854 -9.824 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.623 -9.635 5.245 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.741 -10.200 6.684 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.389 -8.234 6.376 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.219 -8.548 7.919 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.089 -6.884 7.301 1.00 0.00 H new ATOM 480 N HIS A 35 7.510 -7.932 4.133 1.00 0.00 N ATOM 481 CA HIS A 35 7.577 -8.722 2.908 1.00 0.00 C ATOM 482 C HIS A 35 8.994 -8.729 2.343 1.00 0.00 C ATOM 483 O HIS A 35 9.500 -9.768 1.923 1.00 0.00 O ATOM 484 CB HIS A 35 6.603 -8.172 1.867 1.00 0.00 C ATOM 485 CG HIS A 35 5.166 -8.447 2.186 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.692 -9.704 2.499 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.096 -7.619 2.242 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.393 -9.638 2.732 1.00 0.00 C ATOM 489 NE2 HIS A 35 3.007 -8.383 2.582 1.00 0.00 N ATOM 0 H HIS A 35 6.923 -7.101 4.067 1.00 0.00 H new ATOM 0 HA HIS A 35 7.296 -9.747 3.150 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.747 -7.095 1.780 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.840 -8.605 0.895 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.256 -10.552 2.544 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.099 -6.555 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.756 -10.468 2.999 1.00 0.00 H new