USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.590 2.788 -2.035 1.00 0.00 N ATOM 131 CA ILE A 10 -11.192 2.602 -2.529 1.00 0.00 C ATOM 132 C ILE A 10 -10.322 2.169 -1.346 1.00 0.00 C ATOM 133 O ILE A 10 -9.754 2.958 -0.614 1.00 0.00 O ATOM 134 CB ILE A 10 -10.752 3.906 -3.231 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.131 3.870 -4.721 1.00 0.00 C ATOM 136 CG2 ILE A 10 -9.232 4.078 -3.156 1.00 0.00 C ATOM 137 CD1 ILE A 10 -12.476 3.177 -4.952 1.00 0.00 C ATOM 0 HA ILE A 10 -11.097 1.813 -3.275 1.00 0.00 H new ATOM 0 HB ILE A 10 -11.255 4.729 -2.724 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -11.176 4.888 -5.109 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.354 3.350 -5.281 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.945 5.003 -3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.922 4.119 -2.112 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.746 3.234 -3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.705 3.174 -6.018 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.424 2.151 -4.589 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -13.258 3.713 -4.414 1.00 0.00 H new ATOM 149 N SER A 11 -10.244 0.878 -1.189 1.00 0.00 N ATOM 150 CA SER A 11 -9.443 0.266 -0.090 1.00 0.00 C ATOM 151 C SER A 11 -8.873 -1.075 -0.568 1.00 0.00 C ATOM 152 O SER A 11 -7.674 -1.276 -0.525 1.00 0.00 O ATOM 153 CB SER A 11 -10.386 0.130 1.108 1.00 0.00 C ATOM 154 OG SER A 11 -9.717 0.585 2.278 1.00 0.00 O ATOM 0 H SER A 11 -10.714 0.203 -1.792 1.00 0.00 H new ATOM 0 HA SER A 11 -8.586 0.873 0.202 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.292 0.713 0.942 1.00 0.00 H new ATOM 0 HB3 SER A 11 -10.693 -0.909 1.230 1.00 0.00 H new ATOM 0 HG SER A 11 -10.315 0.503 3.050 1.00 0.00 H new ATOM 160 N ARG A 12 -9.718 -1.970 -1.035 1.00 0.00 N ATOM 161 CA ARG A 12 -9.236 -3.296 -1.542 1.00 0.00 C ATOM 162 C ARG A 12 -8.395 -3.071 -2.813 1.00 0.00 C ATOM 163 O ARG A 12 -7.587 -3.908 -3.168 1.00 0.00 O ATOM 164 CB ARG A 12 -10.491 -4.120 -1.862 1.00 0.00 C ATOM 165 CG ARG A 12 -10.187 -5.617 -1.739 1.00 0.00 C ATOM 166 CD ARG A 12 -10.982 -6.399 -2.788 1.00 0.00 C ATOM 167 NE ARG A 12 -10.456 -7.795 -2.736 1.00 0.00 N ATOM 168 CZ ARG A 12 -11.222 -8.798 -3.076 1.00 0.00 C ATOM 169 NH1 ARG A 12 -11.981 -9.367 -2.176 1.00 0.00 N ATOM 170 NH2 ARG A 12 -11.220 -9.219 -4.315 1.00 0.00 N ATOM 0 H ARG A 12 -10.728 -1.835 -1.086 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.614 -3.814 -0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.297 -3.848 -1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.836 -3.893 -2.871 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.120 -5.792 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.444 -5.968 -0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.049 -6.374 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.851 -5.968 -3.780 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.497 -7.967 -2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -11.973 -9.028 -1.214 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.581 -10.150 -2.436 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.624 -8.765 -5.007 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.815 -10.001 -4.589 1.00 0.00 H new ATOM 184 N PHE A 13 -8.586 -1.950 -3.486 1.00 0.00 N ATOM 185 CA PHE A 13 -7.833 -1.608 -4.730 1.00 0.00 C ATOM 186 C PHE A 13 -6.633 -0.707 -4.382 1.00 0.00 C ATOM 187 O PHE A 13 -5.559 -0.921 -4.918 1.00 0.00 O ATOM 188 CB PHE A 13 -8.892 -0.940 -5.634 1.00 0.00 C ATOM 189 CG PHE A 13 -8.362 0.240 -6.421 1.00 0.00 C ATOM 190 CD1 PHE A 13 -7.662 0.042 -7.618 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.581 1.540 -5.948 1.00 0.00 C ATOM 192 CE1 PHE A 13 -7.182 1.143 -8.337 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.101 2.639 -6.666 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.401 2.441 -7.861 1.00 0.00 C ATOM 0 H PHE A 13 -9.260 -1.238 -3.205 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.388 -2.461 -5.242 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.284 -1.682 -6.329 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.727 -0.608 -5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.493 -0.959 -7.986 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.122 1.694 -5.026 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.642 0.991 -9.260 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.270 3.640 -6.299 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.030 3.290 -8.416 1.00 0.00 H new ATOM 204 N ARG A 14 -6.783 0.275 -3.512 1.00 0.00 N ATOM 205 CA ARG A 14 -5.614 1.155 -3.170 1.00 0.00 C ATOM 206 C ARG A 14 -4.488 0.378 -2.475 1.00 0.00 C ATOM 207 O ARG A 14 -3.345 0.760 -2.605 1.00 0.00 O ATOM 208 CB ARG A 14 -6.088 2.333 -2.300 1.00 0.00 C ATOM 209 CG ARG A 14 -6.890 1.890 -1.070 1.00 0.00 C ATOM 210 CD ARG A 14 -5.977 1.523 0.106 1.00 0.00 C ATOM 211 NE ARG A 14 -5.992 2.709 1.010 1.00 0.00 N ATOM 212 CZ ARG A 14 -5.021 3.584 0.965 1.00 0.00 C ATOM 213 NH1 ARG A 14 -3.948 3.404 1.692 1.00 0.00 N ATOM 214 NH2 ARG A 14 -5.146 4.628 0.187 1.00 0.00 N ATOM 0 H ARG A 14 -7.654 0.501 -3.031 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.199 1.540 -4.102 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.221 2.907 -1.973 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.702 3.000 -2.905 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.565 2.691 -0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.509 1.032 -1.330 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.339 0.633 0.621 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.966 1.304 -0.236 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.762 2.838 1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.870 2.583 2.292 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.189 4.085 1.659 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.991 4.749 -0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.399 5.321 0.139 1.00 0.00 H new ATOM 228 N ARG A 15 -4.783 -0.684 -1.756 1.00 0.00 N ATOM 229 CA ARG A 15 -3.710 -1.472 -1.065 1.00 0.00 C ATOM 230 C ARG A 15 -2.712 -2.037 -2.091 1.00 0.00 C ATOM 231 O ARG A 15 -1.518 -2.020 -1.848 1.00 0.00 O ATOM 232 CB ARG A 15 -4.419 -2.602 -0.309 1.00 0.00 C ATOM 233 CG ARG A 15 -3.480 -3.173 0.758 1.00 0.00 C ATOM 234 CD ARG A 15 -4.277 -3.621 1.989 1.00 0.00 C ATOM 235 NE ARG A 15 -3.462 -3.200 3.167 1.00 0.00 N ATOM 236 CZ ARG A 15 -2.570 -4.009 3.676 1.00 0.00 C ATOM 237 NH1 ARG A 15 -1.370 -4.052 3.155 1.00 0.00 N ATOM 238 NH2 ARG A 15 -2.885 -4.765 4.697 1.00 0.00 N ATOM 0 H ARG A 15 -5.729 -1.040 -1.618 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.138 -0.847 -0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.330 -2.226 0.157 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.717 -3.387 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.926 -4.018 0.349 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.747 -2.420 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.263 -3.157 2.008 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.432 -4.700 1.985 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.602 -2.276 3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.138 -3.458 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.667 -4.680 3.545 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.824 -4.722 5.093 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.192 -5.397 5.097 1.00 0.00 H new ATOM 252 N LYS A 16 -3.184 -2.522 -3.219 1.00 0.00 N ATOM 253 CA LYS A 16 -2.260 -3.080 -4.260 1.00 0.00 C ATOM 254 C LYS A 16 -1.440 -1.936 -4.872 1.00 0.00 C ATOM 255 O LYS A 16 -0.231 -2.033 -4.975 1.00 0.00 O ATOM 256 CB LYS A 16 -3.153 -3.772 -5.299 1.00 0.00 C ATOM 257 CG LYS A 16 -2.320 -4.711 -6.178 1.00 0.00 C ATOM 258 CD LYS A 16 -1.974 -4.024 -7.504 1.00 0.00 C ATOM 259 CE LYS A 16 -0.452 -3.906 -7.666 1.00 0.00 C ATOM 260 NZ LYS A 16 0.057 -5.269 -8.005 1.00 0.00 N ATOM 0 H LYS A 16 -4.174 -2.555 -3.463 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.547 -3.796 -3.850 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.938 -4.336 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.646 -3.024 -5.920 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.405 -4.994 -5.657 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.875 -5.630 -6.369 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.391 -4.593 -8.335 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.427 -3.033 -7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.202 -3.194 -8.453 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.007 -3.540 -6.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.090 -5.234 -8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.181 -5.929 -7.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.383 -5.594 -8.890 1.00 0.00 H new ATOM 274 N ILE A 17 -2.086 -0.862 -5.264 1.00 0.00 N ATOM 275 CA ILE A 17 -1.352 0.303 -5.856 1.00 0.00 C ATOM 276 C ILE A 17 -0.375 0.843 -4.795 1.00 0.00 C ATOM 277 O ILE A 17 0.707 1.290 -5.125 1.00 0.00 O ATOM 278 CB ILE A 17 -2.439 1.316 -6.266 1.00 0.00 C ATOM 279 CG1 ILE A 17 -2.987 0.943 -7.650 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.881 2.742 -6.341 1.00 0.00 C ATOM 281 CD1 ILE A 17 -4.206 0.029 -7.513 1.00 0.00 C ATOM 0 H ILE A 17 -3.097 -0.742 -5.199 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.752 0.056 -6.732 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.224 1.283 -5.511 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.261 1.846 -8.195 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.213 0.443 -8.232 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.676 3.429 -6.633 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.491 3.032 -5.365 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.079 2.781 -7.078 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.583 -0.226 -8.504 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.920 -0.882 -6.987 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.985 0.543 -6.950 1.00 0.00 H new ATOM 293 N ALA A 18 -0.753 0.791 -3.535 1.00 0.00 N ATOM 294 CA ALA A 18 0.131 1.280 -2.435 1.00 0.00 C ATOM 295 C ALA A 18 1.281 0.291 -2.210 1.00 0.00 C ATOM 296 O ALA A 18 2.400 0.732 -2.042 1.00 0.00 O ATOM 297 CB ALA A 18 -0.748 1.401 -1.187 1.00 0.00 C ATOM 0 H ALA A 18 -1.652 0.424 -3.223 1.00 0.00 H new ATOM 0 HA ALA A 18 0.580 2.243 -2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.146 1.757 -0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.556 2.107 -1.378 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.169 0.426 -0.942 1.00 0.00 H new ATOM 303 N LYS A 19 1.040 -1.009 -2.210 1.00 0.00 N ATOM 304 CA LYS A 19 2.163 -1.982 -1.998 1.00 0.00 C ATOM 305 C LYS A 19 3.236 -1.852 -3.097 1.00 0.00 C ATOM 306 O LYS A 19 4.371 -2.237 -2.887 1.00 0.00 O ATOM 307 CB LYS A 19 1.543 -3.390 -1.910 1.00 0.00 C ATOM 308 CG LYS A 19 1.231 -4.008 -3.282 1.00 0.00 C ATOM 309 CD LYS A 19 1.814 -5.426 -3.376 1.00 0.00 C ATOM 310 CE LYS A 19 0.772 -6.463 -2.934 1.00 0.00 C ATOM 311 NZ LYS A 19 1.304 -7.796 -3.347 1.00 0.00 N ATOM 0 H LYS A 19 0.121 -1.430 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 19 2.693 -1.771 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.226 -4.046 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.624 -3.338 -1.326 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.152 -4.040 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.648 -3.384 -4.072 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.128 -5.630 -4.400 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.702 -5.503 -2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.618 -6.423 -1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.193 -6.268 -3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.632 -8.539 -3.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.433 -7.814 -4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.218 -7.964 -2.881 1.00 0.00 H new ATOM 325 N ARG A 20 2.889 -1.308 -4.246 1.00 0.00 N ATOM 326 CA ARG A 20 3.865 -1.128 -5.368 1.00 0.00 C ATOM 327 C ARG A 20 4.678 0.159 -5.155 1.00 0.00 C ATOM 328 O ARG A 20 5.820 0.219 -5.571 1.00 0.00 O ATOM 329 CB ARG A 20 3.021 -1.042 -6.647 1.00 0.00 C ATOM 330 CG ARG A 20 3.762 -1.681 -7.827 1.00 0.00 C ATOM 331 CD ARG A 20 3.055 -1.304 -9.136 1.00 0.00 C ATOM 332 NE ARG A 20 4.085 -0.653 -9.998 1.00 0.00 N ATOM 333 CZ ARG A 20 4.320 0.632 -9.906 1.00 0.00 C ATOM 334 NH1 ARG A 20 3.387 1.495 -10.218 1.00 0.00 N ATOM 335 NH2 ARG A 20 5.494 1.039 -9.501 1.00 0.00 N ATOM 0 H ARG A 20 1.947 -0.975 -4.453 1.00 0.00 H new ATOM 0 HA ARG A 20 4.579 -1.949 -5.426 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.067 -1.546 -6.494 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.798 0.001 -6.872 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.797 -1.340 -7.848 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.786 -2.765 -7.712 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.643 -2.188 -9.623 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.222 -0.627 -8.947 1.00 0.00 H new ATOM 0 HE ARG A 20 4.612 -1.215 -10.666 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.474 1.167 -10.534 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.573 2.495 -10.145 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.215 0.358 -9.261 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.689 2.037 -9.425 1.00 0.00 H new ATOM 349 N SER A 21 4.120 1.170 -4.521 1.00 0.00 N ATOM 350 CA SER A 21 4.878 2.441 -4.286 1.00 0.00 C ATOM 351 C SER A 21 5.512 2.446 -2.886 1.00 0.00 C ATOM 352 O SER A 21 6.598 2.972 -2.718 1.00 0.00 O ATOM 353 CB SER A 21 3.872 3.584 -4.443 1.00 0.00 C ATOM 354 OG SER A 21 4.134 4.236 -5.680 1.00 0.00 O ATOM 0 H SER A 21 3.168 1.166 -4.156 1.00 0.00 H new ATOM 0 HA SER A 21 5.697 2.548 -4.997 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.852 3.199 -4.424 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.963 4.287 -3.615 1.00 0.00 H new ATOM 0 HG SER A 21 3.499 4.972 -5.803 1.00 0.00 H new ATOM 360 N ILE A 22 4.853 1.868 -1.900 1.00 0.00 N ATOM 361 CA ILE A 22 5.397 1.820 -0.501 1.00 0.00 C ATOM 362 C ILE A 22 6.803 1.194 -0.489 1.00 0.00 C ATOM 363 O ILE A 22 7.624 1.610 0.306 1.00 0.00 O ATOM 364 CB ILE A 22 4.383 1.013 0.336 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.174 1.904 0.659 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.004 0.524 1.652 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.010 1.061 1.186 1.00 0.00 C ATOM 0 H ILE A 22 3.944 1.420 -2.012 1.00 0.00 H new ATOM 0 HA ILE A 22 5.515 2.817 -0.078 1.00 0.00 H new ATOM 0 HB ILE A 22 4.078 0.143 -0.246 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.454 2.652 1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.864 2.444 -0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.262 -0.041 2.217 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.859 -0.116 1.435 1.00 0.00 H new ATOM 0 HG23 ILE A 22 5.332 1.381 2.240 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.163 1.710 1.409 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.719 0.331 0.431 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.318 0.542 2.093 1.00 0.00 H new ATOM 379 N LYS A 23 7.082 0.229 -1.344 1.00 0.00 N ATOM 380 CA LYS A 23 8.439 -0.411 -1.381 1.00 0.00 C ATOM 381 C LYS A 23 9.502 0.659 -1.662 1.00 0.00 C ATOM 382 O LYS A 23 10.426 0.797 -0.882 1.00 0.00 O ATOM 383 CB LYS A 23 8.403 -1.477 -2.484 1.00 0.00 C ATOM 384 CG LYS A 23 7.826 -2.781 -1.922 1.00 0.00 C ATOM 385 CD LYS A 23 7.768 -3.843 -3.027 1.00 0.00 C ATOM 386 CE LYS A 23 6.809 -4.973 -2.628 1.00 0.00 C ATOM 387 NZ LYS A 23 7.635 -5.993 -1.914 1.00 0.00 N ATOM 0 H LYS A 23 6.418 -0.144 -2.023 1.00 0.00 H new ATOM 0 HA LYS A 23 8.694 -0.877 -0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.796 -1.129 -3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.408 -1.649 -2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.442 -3.136 -1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.828 -2.605 -1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.437 -3.389 -3.961 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.764 -4.248 -3.205 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.013 -4.598 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.331 -5.406 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.030 -6.786 -1.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.380 -6.343 -2.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.071 -5.561 -1.075 1.00 0.00 H new ATOM 401 N THR A 24 9.383 1.418 -2.733 1.00 0.00 N ATOM 402 CA THR A 24 10.401 2.485 -3.016 1.00 0.00 C ATOM 403 C THR A 24 10.322 3.549 -1.901 1.00 0.00 C ATOM 404 O THR A 24 11.313 4.185 -1.590 1.00 0.00 O ATOM 405 CB THR A 24 10.079 3.069 -4.401 1.00 0.00 C ATOM 406 OG1 THR A 24 10.228 2.057 -5.394 1.00 0.00 O ATOM 407 CG2 THR A 24 11.023 4.233 -4.722 1.00 0.00 C ATOM 0 H THR A 24 8.630 1.344 -3.417 1.00 0.00 H new ATOM 0 HA THR A 24 11.419 2.096 -3.027 1.00 0.00 H new ATOM 0 HB THR A 24 9.052 3.434 -4.395 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.021 2.431 -6.276 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.782 4.636 -5.706 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.905 5.014 -3.971 1.00 0.00 H new ATOM 0 HG23 THR A 24 12.053 3.878 -4.718 1.00 0.00 H new ATOM 415 N LEU A 25 9.162 3.727 -1.296 1.00 0.00 N ATOM 416 CA LEU A 25 8.972 4.718 -0.186 1.00 0.00 C ATOM 417 C LEU A 25 9.601 4.202 1.126 1.00 0.00 C ATOM 418 O LEU A 25 9.697 4.949 2.082 1.00 0.00 O ATOM 419 CB LEU A 25 7.456 4.885 -0.013 1.00 0.00 C ATOM 420 CG LEU A 25 7.032 6.294 -0.442 1.00 0.00 C ATOM 421 CD1 LEU A 25 6.971 6.378 -1.970 1.00 0.00 C ATOM 422 CD2 LEU A 25 5.650 6.610 0.139 1.00 0.00 C ATOM 0 H LEU A 25 8.317 3.208 -1.537 1.00 0.00 H new ATOM 0 HA LEU A 25 9.457 5.665 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.929 4.140 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.179 4.714 1.027 1.00 0.00 H new ATOM 0 HG LEU A 25 7.761 7.015 -0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.669 7.382 -2.267 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.954 6.156 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.247 5.655 -2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.348 7.612 -0.166 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.925 5.884 -0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.692 6.559 1.227 1.00 0.00 H new ATOM 434 N GLU A 26 10.022 2.955 1.173 1.00 0.00 N ATOM 435 CA GLU A 26 10.649 2.355 2.388 1.00 0.00 C ATOM 436 C GLU A 26 12.128 2.071 2.080 1.00 0.00 C ATOM 437 O GLU A 26 13.011 2.529 2.781 1.00 0.00 O ATOM 438 CB GLU A 26 9.908 1.031 2.639 1.00 0.00 C ATOM 439 CG GLU A 26 8.568 1.254 3.352 1.00 0.00 C ATOM 440 CD GLU A 26 7.911 -0.088 3.713 1.00 0.00 C ATOM 441 OE1 GLU A 26 7.777 -0.947 2.850 1.00 0.00 O ATOM 442 OE2 GLU A 26 7.544 -0.239 4.866 1.00 0.00 O ATOM 0 H GLU A 26 9.951 2.310 0.386 1.00 0.00 H new ATOM 0 HA GLU A 26 10.587 3.012 3.256 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.734 0.526 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.534 0.372 3.240 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.726 1.842 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.901 1.829 2.710 1.00 0.00 H new