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 99:sc= 0.281 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.698 -1.777 -4.501 1.00 0.00 N ATOM 131 CA ILE A 10 -11.723 -0.701 -4.880 1.00 0.00 C ATOM 132 C ILE A 10 -10.776 -0.410 -3.711 1.00 0.00 C ATOM 133 O ILE A 10 -9.579 -0.373 -3.907 1.00 0.00 O ATOM 134 CB ILE A 10 -12.513 0.573 -5.215 1.00 0.00 C ATOM 135 CG1 ILE A 10 -13.480 0.324 -6.374 1.00 0.00 C ATOM 136 CG2 ILE A 10 -11.564 1.716 -5.604 1.00 0.00 C ATOM 137 CD1 ILE A 10 -14.858 0.843 -5.959 1.00 0.00 C ATOM 0 HA ILE A 10 -11.135 -1.026 -5.738 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.075 0.852 -4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.136 0.834 -7.274 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.528 -0.739 -6.609 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.145 2.608 -5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.891 1.928 -4.774 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.982 1.424 -6.478 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.568 0.678 -6.769 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -15.194 0.312 -5.068 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -14.795 1.910 -5.744 1.00 0.00 H new ATOM 149 N SER A 11 -11.302 -0.207 -2.523 1.00 0.00 N ATOM 150 CA SER A 11 -10.434 0.085 -1.337 1.00 0.00 C ATOM 151 C SER A 11 -9.390 -1.025 -1.127 1.00 0.00 C ATOM 152 O SER A 11 -8.267 -0.743 -0.748 1.00 0.00 O ATOM 153 CB SER A 11 -11.359 0.207 -0.123 1.00 0.00 C ATOM 154 OG SER A 11 -10.759 1.078 0.826 1.00 0.00 O ATOM 0 H SER A 11 -12.302 -0.232 -2.325 1.00 0.00 H new ATOM 0 HA SER A 11 -9.877 1.009 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.332 0.593 -0.427 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.530 -0.774 0.321 1.00 0.00 H new ATOM 0 HG SER A 11 -11.345 1.164 1.607 1.00 0.00 H new ATOM 160 N ARG A 12 -9.747 -2.268 -1.381 1.00 0.00 N ATOM 161 CA ARG A 12 -8.788 -3.407 -1.216 1.00 0.00 C ATOM 162 C ARG A 12 -7.596 -3.175 -2.158 1.00 0.00 C ATOM 163 O ARG A 12 -6.454 -3.303 -1.757 1.00 0.00 O ATOM 164 CB ARG A 12 -9.562 -4.677 -1.593 1.00 0.00 C ATOM 165 CG ARG A 12 -8.906 -5.906 -0.959 1.00 0.00 C ATOM 166 CD ARG A 12 -7.710 -6.357 -1.804 1.00 0.00 C ATOM 167 NE ARG A 12 -7.484 -7.785 -1.433 1.00 0.00 N ATOM 168 CZ ARG A 12 -6.547 -8.106 -0.581 1.00 0.00 C ATOM 169 NH1 ARG A 12 -5.332 -8.330 -1.009 1.00 0.00 N ATOM 170 NH2 ARG A 12 -6.833 -8.197 0.693 1.00 0.00 N ATOM 0 H ARG A 12 -10.677 -2.541 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.401 -3.495 -0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.596 -4.594 -1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.587 -4.788 -2.677 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.578 -5.672 0.054 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -9.632 -6.715 -0.880 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.920 -6.255 -2.869 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.829 -5.751 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.064 -8.514 -1.847 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.120 -8.254 -2.004 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.597 -8.581 -0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.784 -8.018 1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.105 -8.447 1.362 1.00 0.00 H new ATOM 184 N PHE A 13 -7.859 -2.819 -3.396 1.00 0.00 N ATOM 185 CA PHE A 13 -6.759 -2.555 -4.377 1.00 0.00 C ATOM 186 C PHE A 13 -6.173 -1.157 -4.099 1.00 0.00 C ATOM 187 O PHE A 13 -5.005 -0.936 -4.351 1.00 0.00 O ATOM 188 CB PHE A 13 -7.389 -2.766 -5.771 1.00 0.00 C ATOM 189 CG PHE A 13 -7.464 -1.519 -6.626 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.345 -1.047 -7.325 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.680 -0.838 -6.721 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.452 0.106 -8.112 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.787 0.313 -7.505 1.00 0.00 C ATOM 194 CZ PHE A 13 -7.673 0.785 -8.202 1.00 0.00 C ATOM 0 H PHE A 13 -8.800 -2.699 -3.770 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.901 -3.223 -4.301 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.813 -3.522 -6.305 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.396 -3.164 -5.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.403 -1.571 -7.257 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.543 -1.204 -6.185 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.591 0.472 -8.651 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.729 0.837 -7.572 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.753 1.674 -8.810 1.00 0.00 H new ATOM 204 N ARG A 14 -6.959 -0.236 -3.575 1.00 0.00 N ATOM 205 CA ARG A 14 -6.486 1.151 -3.247 1.00 0.00 C ATOM 206 C ARG A 14 -5.311 1.053 -2.261 1.00 0.00 C ATOM 207 O ARG A 14 -4.355 1.801 -2.364 1.00 0.00 O ATOM 208 CB ARG A 14 -7.693 1.843 -2.601 1.00 0.00 C ATOM 209 CG ARG A 14 -7.430 3.335 -2.379 1.00 0.00 C ATOM 210 CD ARG A 14 -8.444 3.879 -1.364 1.00 0.00 C ATOM 211 NE ARG A 14 -7.656 4.730 -0.425 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.493 6.007 -0.655 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.517 6.411 -1.429 1.00 0.00 N ATOM 214 NH2 ARG A 14 -8.306 6.875 -0.108 1.00 0.00 N ATOM 0 H ARG A 14 -7.942 -0.398 -3.355 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.138 1.705 -4.119 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.569 1.717 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.920 1.366 -1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.414 3.487 -2.014 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.515 3.876 -3.322 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.222 4.459 -1.860 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.941 3.067 -0.833 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.239 4.311 0.406 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.886 5.730 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.388 7.407 -1.610 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.063 6.554 0.495 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.182 7.872 -0.285 1.00 0.00 H new ATOM 228 N ARG A 15 -5.375 0.129 -1.323 1.00 0.00 N ATOM 229 CA ARG A 15 -4.268 -0.051 -0.329 1.00 0.00 C ATOM 230 C ARG A 15 -3.007 -0.493 -1.087 1.00 0.00 C ATOM 231 O ARG A 15 -1.918 -0.036 -0.791 1.00 0.00 O ATOM 232 CB ARG A 15 -4.719 -1.145 0.650 1.00 0.00 C ATOM 233 CG ARG A 15 -5.033 -0.537 2.021 1.00 0.00 C ATOM 234 CD ARG A 15 -3.736 -0.316 2.807 1.00 0.00 C ATOM 235 NE ARG A 15 -4.092 0.617 3.916 1.00 0.00 N ATOM 236 CZ ARG A 15 -3.685 1.860 3.889 1.00 0.00 C ATOM 237 NH1 ARG A 15 -2.520 2.168 4.399 1.00 0.00 N ATOM 238 NH2 ARG A 15 -4.444 2.784 3.355 1.00 0.00 N ATOM 0 H ARG A 15 -6.158 -0.514 -1.206 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.047 0.868 0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.601 -1.651 0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.937 -1.898 0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.558 0.410 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.697 -1.198 2.578 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.348 -1.257 3.196 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.960 0.110 2.171 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.655 0.284 4.699 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.937 1.441 4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.195 3.135 4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.351 2.534 2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.128 3.754 3.333 1.00 0.00 H new ATOM 252 N LYS A 16 -3.167 -1.368 -2.060 1.00 0.00 N ATOM 253 CA LYS A 16 -2.018 -1.866 -2.878 1.00 0.00 C ATOM 254 C LYS A 16 -1.423 -0.719 -3.709 1.00 0.00 C ATOM 255 O LYS A 16 -0.232 -0.721 -3.953 1.00 0.00 O ATOM 256 CB LYS A 16 -2.579 -2.969 -3.783 1.00 0.00 C ATOM 257 CG LYS A 16 -1.442 -3.879 -4.259 1.00 0.00 C ATOM 258 CD LYS A 16 -1.997 -4.963 -5.189 1.00 0.00 C ATOM 259 CE LYS A 16 -1.636 -4.661 -6.651 1.00 0.00 C ATOM 260 NZ LYS A 16 -2.856 -4.070 -7.278 1.00 0.00 N ATOM 0 H LYS A 16 -4.070 -1.764 -2.323 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.215 -2.253 -2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.322 -3.554 -3.241 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.086 -2.526 -4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.688 -3.290 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.950 -4.339 -3.402 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.595 -5.935 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.080 -5.022 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.797 -3.968 -6.708 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.334 -5.570 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.661 -3.847 -8.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.640 -4.752 -7.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.118 -3.199 -6.774 1.00 0.00 H new ATOM 274 N ILE A 17 -2.220 0.245 -4.132 1.00 0.00 N ATOM 275 CA ILE A 17 -1.686 1.395 -4.937 1.00 0.00 C ATOM 276 C ILE A 17 -0.657 2.133 -4.067 1.00 0.00 C ATOM 277 O ILE A 17 0.431 2.439 -4.519 1.00 0.00 O ATOM 278 CB ILE A 17 -2.873 2.310 -5.284 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.840 1.594 -6.235 1.00 0.00 C ATOM 280 CG2 ILE A 17 -2.372 3.589 -5.968 1.00 0.00 C ATOM 281 CD1 ILE A 17 -5.166 2.358 -6.310 1.00 0.00 C ATOM 0 H ILE A 17 -3.223 0.281 -3.951 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.205 1.069 -5.859 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.389 2.562 -4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.397 1.520 -7.228 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.017 0.576 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.221 4.229 -6.209 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.696 4.120 -5.297 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.843 3.328 -6.884 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.846 1.842 -6.988 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.613 2.409 -5.317 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.984 3.368 -6.678 1.00 0.00 H new ATOM 293 N ALA A 18 -1.000 2.403 -2.825 1.00 0.00 N ATOM 294 CA ALA A 18 -0.053 3.106 -1.904 1.00 0.00 C ATOM 295 C ALA A 18 1.102 2.159 -1.562 1.00 0.00 C ATOM 296 O ALA A 18 2.230 2.607 -1.474 1.00 0.00 O ATOM 297 CB ALA A 18 -0.858 3.495 -0.659 1.00 0.00 C ATOM 0 H ALA A 18 -1.901 2.164 -2.411 1.00 0.00 H new ATOM 0 HA ALA A 18 0.380 3.999 -2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.209 4.013 0.047 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.679 4.152 -0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.260 2.597 -0.190 1.00 0.00 H new ATOM 303 N LYS A 19 0.843 0.878 -1.386 1.00 0.00 N ATOM 304 CA LYS A 19 1.940 -0.090 -1.065 1.00 0.00 C ATOM 305 C LYS A 19 2.982 -0.074 -2.196 1.00 0.00 C ATOM 306 O LYS A 19 4.161 -0.219 -1.934 1.00 0.00 O ATOM 307 CB LYS A 19 1.293 -1.475 -0.945 1.00 0.00 C ATOM 308 CG LYS A 19 2.122 -2.346 0.004 1.00 0.00 C ATOM 309 CD LYS A 19 1.726 -3.816 -0.159 1.00 0.00 C ATOM 310 CE LYS A 19 2.368 -4.658 0.953 1.00 0.00 C ATOM 311 NZ LYS A 19 1.324 -4.843 2.005 1.00 0.00 N ATOM 0 H LYS A 19 -0.087 0.464 -1.452 1.00 0.00 H new ATOM 0 HA LYS A 19 2.448 0.173 -0.137 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.273 -1.381 -0.572 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.231 -1.945 -1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.184 -2.221 -0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.963 -2.029 1.035 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.641 -3.915 -0.122 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.046 -4.182 -1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.703 -5.620 0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.245 -4.156 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.713 -5.411 2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.028 -3.914 2.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.503 -5.333 1.597 1.00 0.00 H new ATOM 325 N ARG A 20 2.555 0.109 -3.429 1.00 0.00 N ATOM 326 CA ARG A 20 3.506 0.150 -4.589 1.00 0.00 C ATOM 327 C ARG A 20 4.483 1.325 -4.416 1.00 0.00 C ATOM 328 O ARG A 20 5.665 1.189 -4.683 1.00 0.00 O ATOM 329 CB ARG A 20 2.643 0.342 -5.845 1.00 0.00 C ATOM 330 CG ARG A 20 3.370 -0.203 -7.080 1.00 0.00 C ATOM 331 CD ARG A 20 2.510 0.032 -8.329 1.00 0.00 C ATOM 332 NE ARG A 20 3.312 -0.479 -9.481 1.00 0.00 N ATOM 333 CZ ARG A 20 3.142 -1.698 -9.922 1.00 0.00 C ATOM 334 NH1 ARG A 20 2.092 -1.986 -10.647 1.00 0.00 N ATOM 335 NH2 ARG A 20 4.028 -2.615 -9.631 1.00 0.00 N ATOM 0 H ARG A 20 1.575 0.233 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 20 4.099 -0.762 -4.661 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.689 -0.171 -5.721 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.421 1.400 -5.983 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.336 0.290 -7.193 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.568 -1.268 -6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.558 -0.494 -8.252 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.281 1.091 -8.452 1.00 0.00 H new ATOM 0 HE ARG A 20 3.999 0.129 -9.928 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.409 -1.261 -10.867 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.956 -2.936 -10.993 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.842 -2.376 -9.065 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.905 -3.569 -9.970 1.00 0.00 H new ATOM 349 N SER A 21 3.995 2.464 -3.967 1.00 0.00 N ATOM 350 CA SER A 21 4.887 3.651 -3.769 1.00 0.00 C ATOM 351 C SER A 21 5.759 3.508 -2.509 1.00 0.00 C ATOM 352 O SER A 21 6.786 4.153 -2.421 1.00 0.00 O ATOM 353 CB SER A 21 3.964 4.870 -3.664 1.00 0.00 C ATOM 354 OG SER A 21 3.722 5.374 -4.974 1.00 0.00 O ATOM 0 H SER A 21 3.015 2.619 -3.730 1.00 0.00 H new ATOM 0 HA SER A 21 5.583 3.750 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.024 4.592 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.423 5.639 -3.042 1.00 0.00 H new ATOM 0 HG SER A 21 3.131 6.154 -4.920 1.00 0.00 H new ATOM 360 N ILE A 22 5.379 2.691 -1.550 1.00 0.00 N ATOM 361 CA ILE A 22 6.197 2.518 -0.304 1.00 0.00 C ATOM 362 C ILE A 22 7.146 1.318 -0.454 1.00 0.00 C ATOM 363 O ILE A 22 8.293 1.415 -0.071 1.00 0.00 O ATOM 364 CB ILE A 22 5.206 2.304 0.853 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.274 3.516 0.987 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.969 2.122 2.172 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.950 3.083 1.620 1.00 0.00 C ATOM 0 H ILE A 22 4.527 2.131 -1.579 1.00 0.00 H new ATOM 0 HA ILE A 22 6.819 3.393 -0.113 1.00 0.00 H new ATOM 0 HB ILE A 22 4.618 1.412 0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.747 4.284 1.599 1.00 0.00 H new ATOM 0 HG13 ILE A 22 4.092 3.957 0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.259 1.971 2.985 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.624 1.254 2.097 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.567 3.011 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.292 3.947 1.713 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.475 2.331 0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.139 2.663 2.608 1.00 0.00 H new ATOM 379 N LYS A 23 6.685 0.214 -1.004 1.00 0.00 N ATOM 380 CA LYS A 23 7.540 -1.007 -1.197 1.00 0.00 C ATOM 381 C LYS A 23 8.807 -0.654 -1.995 1.00 0.00 C ATOM 382 O LYS A 23 9.889 -1.095 -1.652 1.00 0.00 O ATOM 383 CB LYS A 23 6.659 -2.011 -1.956 1.00 0.00 C ATOM 384 CG LYS A 23 7.378 -3.351 -2.147 1.00 0.00 C ATOM 385 CD LYS A 23 7.546 -3.650 -3.642 1.00 0.00 C ATOM 386 CE LYS A 23 8.401 -4.910 -3.835 1.00 0.00 C ATOM 387 NZ LYS A 23 9.728 -4.451 -4.344 1.00 0.00 N ATOM 0 H LYS A 23 5.726 0.107 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 23 7.882 -1.423 -0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.730 -2.169 -1.408 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.389 -1.599 -2.928 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.354 -3.321 -1.662 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.809 -4.149 -1.670 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.569 -3.790 -4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.016 -2.802 -4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.512 -5.450 -2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.930 -5.593 -4.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.347 -5.274 -4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.599 -3.949 -5.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.163 -3.810 -3.650 1.00 0.00 H new ATOM 401 N THR A 24 8.671 0.136 -3.033 1.00 0.00 N ATOM 402 CA THR A 24 9.845 0.549 -3.868 1.00 0.00 C ATOM 403 C THR A 24 10.735 1.473 -3.023 1.00 0.00 C ATOM 404 O THR A 24 11.945 1.349 -3.044 1.00 0.00 O ATOM 405 CB THR A 24 9.244 1.278 -5.080 1.00 0.00 C ATOM 406 OG1 THR A 24 8.410 0.371 -5.787 1.00 0.00 O ATOM 407 CG2 THR A 24 10.335 1.776 -6.030 1.00 0.00 C ATOM 0 H THR A 24 7.778 0.520 -3.343 1.00 0.00 H new ATOM 0 HA THR A 24 10.465 -0.284 -4.200 1.00 0.00 H new ATOM 0 HB THR A 24 8.679 2.138 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.474 0.527 -5.541 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.875 2.287 -6.876 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.990 2.468 -5.501 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.918 0.929 -6.391 1.00 0.00 H new ATOM 415 N LEU A 25 10.130 2.381 -2.285 1.00 0.00 N ATOM 416 CA LEU A 25 10.890 3.334 -1.411 1.00 0.00 C ATOM 417 C LEU A 25 11.607 2.551 -0.304 1.00 0.00 C ATOM 418 O LEU A 25 12.778 2.772 -0.054 1.00 0.00 O ATOM 419 CB LEU A 25 9.851 4.288 -0.802 1.00 0.00 C ATOM 420 CG LEU A 25 10.239 5.742 -1.088 1.00 0.00 C ATOM 421 CD1 LEU A 25 9.250 6.350 -2.086 1.00 0.00 C ATOM 422 CD2 LEU A 25 10.204 6.551 0.212 1.00 0.00 C ATOM 0 H LEU A 25 9.118 2.502 -2.253 1.00 0.00 H new ATOM 0 HA LEU A 25 11.642 3.886 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.866 4.078 -1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 25 9.784 4.126 0.274 1.00 0.00 H new ATOM 0 HG LEU A 25 11.245 5.768 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.527 7.385 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.273 5.780 -3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.244 6.319 -1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 25 10.481 7.585 0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.199 6.522 0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 25 10.908 6.123 0.926 1.00 0.00 H new ATOM 434 N GLU A 26 10.904 1.646 0.338 1.00 0.00 N ATOM 435 CA GLU A 26 11.488 0.808 1.434 1.00 0.00 C ATOM 436 C GLU A 26 12.701 0.025 0.916 1.00 0.00 C ATOM 437 O GLU A 26 13.694 -0.086 1.611 1.00 0.00 O ATOM 438 CB GLU A 26 10.379 -0.161 1.865 1.00 0.00 C ATOM 439 CG GLU A 26 9.323 0.576 2.697 1.00 0.00 C ATOM 440 CD GLU A 26 9.806 0.732 4.140 1.00 0.00 C ATOM 441 OE1 GLU A 26 9.664 -0.216 4.892 1.00 0.00 O ATOM 442 OE2 GLU A 26 10.308 1.797 4.463 1.00 0.00 O ATOM 0 H GLU A 26 9.923 1.449 0.141 1.00 0.00 H new ATOM 0 HA GLU A 26 11.828 1.424 2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.913 -0.606 0.986 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.806 -0.977 2.447 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.126 1.556 2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.383 0.024 2.677 1.00 0.00 H new