USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=5 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+ -165:sc= -0.136 (180deg=-0.669) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0133) USER MOD Single : A 21 SER OG : rot 79:sc= 0.0984 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 83:sc= 0.0884 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.652 0.594 -3.974 1.00 0.00 N ATOM 131 CA ILE A 10 -11.395 1.364 -4.242 1.00 0.00 C ATOM 132 C ILE A 10 -10.392 1.216 -3.084 1.00 0.00 C ATOM 133 O ILE A 10 -9.206 1.138 -3.331 1.00 0.00 O ATOM 134 CB ILE A 10 -11.815 2.828 -4.468 1.00 0.00 C ATOM 135 CG1 ILE A 10 -10.592 3.610 -4.963 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.375 3.464 -3.185 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.886 5.112 -5.042 1.00 0.00 C ATOM 0 HA ILE A 10 -10.879 0.982 -5.122 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.612 2.859 -5.211 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.751 3.437 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.296 3.243 -5.946 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.660 4.497 -3.385 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.249 2.904 -2.853 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.613 3.443 -2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.999 5.638 -5.396 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.711 5.285 -5.733 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.157 5.482 -4.053 1.00 0.00 H new ATOM 149 N SER A 11 -10.846 1.171 -1.849 1.00 0.00 N ATOM 150 CA SER A 11 -9.915 1.023 -0.679 1.00 0.00 C ATOM 151 C SER A 11 -9.168 -0.316 -0.761 1.00 0.00 C ATOM 152 O SER A 11 -8.009 -0.385 -0.397 1.00 0.00 O ATOM 153 CB SER A 11 -10.788 1.112 0.576 1.00 0.00 C ATOM 154 OG SER A 11 -10.003 1.577 1.668 1.00 0.00 O ATOM 0 H SER A 11 -11.833 1.231 -1.600 1.00 0.00 H new ATOM 0 HA SER A 11 -9.151 1.800 -0.665 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.625 1.788 0.402 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.210 0.134 0.808 1.00 0.00 H new ATOM 0 HG SER A 11 -10.562 1.636 2.471 1.00 0.00 H new ATOM 160 N ARG A 12 -9.813 -1.358 -1.246 1.00 0.00 N ATOM 161 CA ARG A 12 -9.145 -2.692 -1.376 1.00 0.00 C ATOM 162 C ARG A 12 -8.099 -2.573 -2.495 1.00 0.00 C ATOM 163 O ARG A 12 -7.010 -3.102 -2.376 1.00 0.00 O ATOM 164 CB ARG A 12 -10.232 -3.714 -1.741 1.00 0.00 C ATOM 165 CG ARG A 12 -10.412 -4.722 -0.600 1.00 0.00 C ATOM 166 CD ARG A 12 -9.399 -5.867 -0.733 1.00 0.00 C ATOM 167 NE ARG A 12 -10.101 -6.966 -1.462 1.00 0.00 N ATOM 168 CZ ARG A 12 -9.551 -8.148 -1.552 1.00 0.00 C ATOM 169 NH1 ARG A 12 -9.542 -8.941 -0.511 1.00 0.00 N ATOM 170 NH2 ARG A 12 -9.017 -8.526 -2.685 1.00 0.00 N ATOM 0 H ARG A 12 -10.783 -1.336 -1.559 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.651 -3.008 -0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.174 -3.201 -1.935 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.958 -4.236 -2.658 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -10.281 -4.222 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -11.426 -5.121 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.514 -5.541 -1.280 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.062 -6.204 0.247 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.011 -6.794 -1.890 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.963 -8.636 0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.114 -9.864 -0.577 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.032 -7.900 -3.490 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.586 -9.447 -2.763 1.00 0.00 H new ATOM 184 N PHE A 13 -8.423 -1.875 -3.565 1.00 0.00 N ATOM 185 CA PHE A 13 -7.469 -1.685 -4.705 1.00 0.00 C ATOM 186 C PHE A 13 -6.330 -0.761 -4.235 1.00 0.00 C ATOM 187 O PHE A 13 -5.185 -0.969 -4.596 1.00 0.00 O ATOM 188 CB PHE A 13 -8.317 -1.110 -5.862 1.00 0.00 C ATOM 189 CG PHE A 13 -7.667 0.073 -6.553 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.598 -0.121 -7.437 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.138 1.366 -6.302 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.005 0.978 -8.068 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.546 2.465 -6.932 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.479 2.271 -7.815 1.00 0.00 C ATOM 0 H PHE A 13 -9.327 -1.422 -3.695 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.986 -2.600 -5.048 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.498 -1.896 -6.596 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.289 -0.806 -5.474 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.232 -1.118 -7.631 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.961 1.516 -5.619 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.181 0.829 -8.750 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.912 3.462 -6.737 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.020 3.119 -8.302 1.00 0.00 H new ATOM 204 N ARG A 14 -6.644 0.239 -3.432 1.00 0.00 N ATOM 205 CA ARG A 14 -5.612 1.193 -2.905 1.00 0.00 C ATOM 206 C ARG A 14 -4.531 0.417 -2.137 1.00 0.00 C ATOM 207 O ARG A 14 -3.379 0.799 -2.159 1.00 0.00 O ATOM 208 CB ARG A 14 -6.349 2.162 -1.968 1.00 0.00 C ATOM 209 CG ARG A 14 -6.928 3.335 -2.767 1.00 0.00 C ATOM 210 CD ARG A 14 -7.962 4.094 -1.922 1.00 0.00 C ATOM 211 NE ARG A 14 -7.647 5.547 -2.091 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.271 6.275 -1.069 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.154 5.995 -0.448 1.00 0.00 N ATOM 214 NH2 ARG A 14 -8.011 7.282 -0.677 1.00 0.00 N ATOM 0 H ARG A 14 -7.594 0.434 -3.116 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.119 1.735 -3.712 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.150 1.637 -1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.664 2.534 -1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.127 4.010 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.394 2.967 -3.681 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.976 3.873 -2.256 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.900 3.801 -0.874 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.726 5.976 -3.013 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.579 5.212 -0.760 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.858 6.560 0.348 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.879 7.498 -1.167 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.720 7.850 0.119 1.00 0.00 H new ATOM 228 N ARG A 15 -4.888 -0.666 -1.475 1.00 0.00 N ATOM 229 CA ARG A 15 -3.886 -1.482 -0.711 1.00 0.00 C ATOM 230 C ARG A 15 -2.815 -1.993 -1.685 1.00 0.00 C ATOM 231 O ARG A 15 -1.644 -2.008 -1.353 1.00 0.00 O ATOM 232 CB ARG A 15 -4.624 -2.678 -0.092 1.00 0.00 C ATOM 233 CG ARG A 15 -5.752 -2.226 0.843 1.00 0.00 C ATOM 234 CD ARG A 15 -5.210 -1.848 2.226 1.00 0.00 C ATOM 235 NE ARG A 15 -6.409 -1.860 3.113 1.00 0.00 N ATOM 236 CZ ARG A 15 -6.891 -0.746 3.606 1.00 0.00 C ATOM 237 NH1 ARG A 15 -7.660 0.023 2.876 1.00 0.00 N ATOM 238 NH2 ARG A 15 -6.594 -0.409 4.833 1.00 0.00 N ATOM 0 H ARG A 15 -5.843 -1.021 -1.433 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.412 -0.884 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.037 -3.301 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.917 -3.295 0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.269 -1.371 0.406 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.486 -3.025 0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.458 -2.560 2.566 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.736 -0.866 2.212 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.859 -2.747 3.339 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -7.887 -0.244 1.918 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.032 0.889 3.265 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.993 -1.011 5.396 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.963 0.456 5.228 1.00 0.00 H new ATOM 252 N LYS A 16 -3.215 -2.397 -2.873 1.00 0.00 N ATOM 253 CA LYS A 16 -2.240 -2.901 -3.890 1.00 0.00 C ATOM 254 C LYS A 16 -1.372 -1.734 -4.375 1.00 0.00 C ATOM 255 O LYS A 16 -0.162 -1.864 -4.422 1.00 0.00 O ATOM 256 CB LYS A 16 -3.082 -3.500 -5.025 1.00 0.00 C ATOM 257 CG LYS A 16 -2.175 -4.139 -6.082 1.00 0.00 C ATOM 258 CD LYS A 16 -2.987 -5.042 -7.023 1.00 0.00 C ATOM 259 CE LYS A 16 -3.630 -6.232 -6.290 1.00 0.00 C ATOM 260 NZ LYS A 16 -2.588 -6.880 -5.434 1.00 0.00 N ATOM 0 H LYS A 16 -4.188 -2.397 -3.180 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.564 -3.656 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.766 -4.248 -4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.693 -2.722 -5.483 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.676 -3.360 -6.659 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.395 -4.723 -5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.767 -4.452 -7.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.336 -5.415 -7.814 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.466 -5.893 -5.678 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.030 -6.948 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.920 -7.818 -5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.707 -6.982 -5.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.411 -6.290 -4.596 1.00 0.00 H new ATOM 274 N ILE A 17 -1.971 -0.615 -4.721 1.00 0.00 N ATOM 275 CA ILE A 17 -1.181 0.565 -5.191 1.00 0.00 C ATOM 276 C ILE A 17 -0.250 1.014 -4.049 1.00 0.00 C ATOM 277 O ILE A 17 0.877 1.397 -4.295 1.00 0.00 O ATOM 278 CB ILE A 17 -2.219 1.613 -5.644 1.00 0.00 C ATOM 279 CG1 ILE A 17 -1.776 2.169 -7.000 1.00 0.00 C ATOM 280 CG2 ILE A 17 -2.389 2.774 -4.653 1.00 0.00 C ATOM 281 CD1 ILE A 17 -2.946 2.877 -7.690 1.00 0.00 C ATOM 0 H ILE A 17 -2.981 -0.471 -4.696 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.521 0.364 -6.035 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.186 1.113 -5.704 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.950 2.866 -6.863 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.409 1.359 -7.631 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.133 3.472 -5.035 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.718 2.385 -3.689 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.437 3.290 -4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -2.618 3.268 -8.653 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.760 2.169 -7.844 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -3.294 3.699 -7.064 1.00 0.00 H new ATOM 293 N ALA A 18 -0.715 0.947 -2.817 1.00 0.00 N ATOM 294 CA ALA A 18 0.117 1.341 -1.639 1.00 0.00 C ATOM 295 C ALA A 18 1.276 0.344 -1.502 1.00 0.00 C ATOM 296 O ALA A 18 2.377 0.751 -1.184 1.00 0.00 O ATOM 297 CB ALA A 18 -0.803 1.287 -0.415 1.00 0.00 C ATOM 0 H ALA A 18 -1.655 0.629 -2.580 1.00 0.00 H new ATOM 0 HA ALA A 18 0.540 2.340 -1.745 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.241 1.568 0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.633 1.980 -0.553 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.191 0.275 -0.296 1.00 0.00 H new ATOM 303 N LYS A 19 1.046 -0.932 -1.750 1.00 0.00 N ATOM 304 CA LYS A 19 2.136 -1.961 -1.654 1.00 0.00 C ATOM 305 C LYS A 19 3.268 -1.569 -2.620 1.00 0.00 C ATOM 306 O LYS A 19 4.437 -1.719 -2.309 1.00 0.00 O ATOM 307 CB LYS A 19 1.497 -3.290 -2.080 1.00 0.00 C ATOM 308 CG LYS A 19 2.424 -4.470 -1.755 1.00 0.00 C ATOM 309 CD LYS A 19 1.708 -5.464 -0.831 1.00 0.00 C ATOM 310 CE LYS A 19 1.609 -6.847 -1.492 1.00 0.00 C ATOM 311 NZ LYS A 19 0.600 -6.747 -2.593 1.00 0.00 N ATOM 0 H LYS A 19 0.136 -1.305 -2.018 1.00 0.00 H new ATOM 0 HA LYS A 19 2.556 -2.038 -0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.543 -3.420 -1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.286 -3.271 -3.149 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.726 -4.970 -2.675 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.334 -4.107 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.248 -5.544 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.709 -5.095 -0.596 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.578 -7.154 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.308 -7.600 -0.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.445 -7.688 -3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.297 -6.385 -2.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.950 -6.098 -3.327 1.00 0.00 H new ATOM 325 N ARG A 20 2.908 -1.057 -3.779 1.00 0.00 N ATOM 326 CA ARG A 20 3.920 -0.625 -4.794 1.00 0.00 C ATOM 327 C ARG A 20 4.596 0.654 -4.280 1.00 0.00 C ATOM 328 O ARG A 20 5.801 0.800 -4.382 1.00 0.00 O ATOM 329 CB ARG A 20 3.156 -0.345 -6.098 1.00 0.00 C ATOM 330 CG ARG A 20 2.431 -1.601 -6.605 1.00 0.00 C ATOM 331 CD ARG A 20 3.424 -2.552 -7.284 1.00 0.00 C ATOM 332 NE ARG A 20 2.697 -3.182 -8.428 1.00 0.00 N ATOM 333 CZ ARG A 20 3.315 -4.053 -9.178 1.00 0.00 C ATOM 334 NH1 ARG A 20 4.058 -3.633 -10.170 1.00 0.00 N ATOM 335 NH2 ARG A 20 3.190 -5.332 -8.934 1.00 0.00 N ATOM 0 H ARG A 20 1.939 -0.920 -4.065 1.00 0.00 H new ATOM 0 HA ARG A 20 4.684 -1.383 -4.966 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.432 0.453 -5.933 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.851 0.008 -6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.943 -2.108 -5.773 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.649 -1.318 -7.309 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.302 -2.010 -7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.776 -3.310 -6.584 1.00 0.00 H new ATOM 0 HE ARG A 20 1.727 -2.933 -8.621 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.150 -2.633 -10.351 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.545 -4.305 -10.762 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.609 -5.649 -8.157 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.673 -6.013 -9.520 1.00 0.00 H new ATOM 349 N SER A 21 3.821 1.565 -3.725 1.00 0.00 N ATOM 350 CA SER A 21 4.373 2.847 -3.182 1.00 0.00 C ATOM 351 C SER A 21 5.296 2.560 -1.990 1.00 0.00 C ATOM 352 O SER A 21 6.371 3.122 -1.910 1.00 0.00 O ATOM 353 CB SER A 21 3.173 3.675 -2.715 1.00 0.00 C ATOM 354 OG SER A 21 2.436 4.122 -3.845 1.00 0.00 O ATOM 0 H SER A 21 2.811 1.467 -3.626 1.00 0.00 H new ATOM 0 HA SER A 21 4.953 3.375 -3.939 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.535 3.076 -2.065 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.513 4.529 -2.129 1.00 0.00 H new ATOM 0 HG SER A 21 1.870 3.393 -4.176 1.00 0.00 H new ATOM 360 N ILE A 22 4.878 1.699 -1.087 1.00 0.00 N ATOM 361 CA ILE A 22 5.695 1.339 0.119 1.00 0.00 C ATOM 362 C ILE A 22 7.070 0.814 -0.320 1.00 0.00 C ATOM 363 O ILE A 22 8.067 1.205 0.254 1.00 0.00 O ATOM 364 CB ILE A 22 4.880 0.281 0.889 1.00 0.00 C ATOM 365 CG1 ILE A 22 3.726 0.962 1.636 1.00 0.00 C ATOM 366 CG2 ILE A 22 5.752 -0.455 1.915 1.00 0.00 C ATOM 367 CD1 ILE A 22 2.604 -0.045 1.909 1.00 0.00 C ATOM 0 H ILE A 22 3.980 1.219 -1.139 1.00 0.00 H new ATOM 0 HA ILE A 22 5.889 2.198 0.762 1.00 0.00 H new ATOM 0 HB ILE A 22 4.499 -0.438 0.164 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.087 1.378 2.576 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.342 1.794 1.046 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.149 -1.194 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 22 6.573 -0.956 1.402 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.154 0.261 2.631 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.791 0.451 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.232 -0.441 0.964 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.989 -0.863 2.518 1.00 0.00 H new ATOM 379 N LYS A 23 7.122 -0.044 -1.320 1.00 0.00 N ATOM 380 CA LYS A 23 8.429 -0.594 -1.811 1.00 0.00 C ATOM 381 C LYS A 23 9.282 0.531 -2.410 1.00 0.00 C ATOM 382 O LYS A 23 10.456 0.627 -2.104 1.00 0.00 O ATOM 383 CB LYS A 23 8.098 -1.655 -2.868 1.00 0.00 C ATOM 384 CG LYS A 23 7.944 -3.020 -2.192 1.00 0.00 C ATOM 385 CD LYS A 23 8.170 -4.147 -3.205 1.00 0.00 C ATOM 386 CE LYS A 23 6.916 -4.329 -4.069 1.00 0.00 C ATOM 387 NZ LYS A 23 7.006 -5.689 -4.682 1.00 0.00 N ATOM 0 H LYS A 23 6.303 -0.389 -1.821 1.00 0.00 H new ATOM 0 HA LYS A 23 9.003 -1.036 -0.997 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.178 -1.390 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.888 -1.696 -3.617 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.658 -3.110 -1.373 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.948 -3.107 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.027 -3.914 -3.837 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.401 -5.076 -2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.014 -4.237 -3.465 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.863 -3.560 -4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.172 -5.856 -5.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.866 -5.752 -5.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.043 -6.407 -3.930 1.00 0.00 H new ATOM 401 N THR A 24 8.708 1.379 -3.237 1.00 0.00 N ATOM 402 CA THR A 24 9.494 2.506 -3.837 1.00 0.00 C ATOM 403 C THR A 24 9.931 3.431 -2.690 1.00 0.00 C ATOM 404 O THR A 24 11.057 3.898 -2.668 1.00 0.00 O ATOM 405 CB THR A 24 8.559 3.220 -4.827 1.00 0.00 C ATOM 406 OG1 THR A 24 8.196 2.314 -5.862 1.00 0.00 O ATOM 407 CG2 THR A 24 9.258 4.425 -5.462 1.00 0.00 C ATOM 0 H THR A 24 7.729 1.338 -3.521 1.00 0.00 H new ATOM 0 HA THR A 24 10.387 2.175 -4.366 1.00 0.00 H new ATOM 0 HB THR A 24 7.678 3.562 -4.284 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.450 1.754 -5.560 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.578 4.915 -6.159 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.548 5.130 -4.683 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.146 4.090 -5.997 1.00 0.00 H new ATOM 415 N LEU A 25 9.047 3.678 -1.746 1.00 0.00 N ATOM 416 CA LEU A 25 9.374 4.552 -0.580 1.00 0.00 C ATOM 417 C LEU A 25 10.478 3.878 0.243 1.00 0.00 C ATOM 418 O LEU A 25 11.412 4.544 0.634 1.00 0.00 O ATOM 419 CB LEU A 25 8.082 4.692 0.236 1.00 0.00 C ATOM 420 CG LEU A 25 8.124 5.984 1.056 1.00 0.00 C ATOM 421 CD1 LEU A 25 7.760 7.178 0.168 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.122 5.886 2.209 1.00 0.00 C ATOM 0 H LEU A 25 8.099 3.302 -1.740 1.00 0.00 H new ATOM 0 HA LEU A 25 9.733 5.535 -0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.219 4.701 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.964 3.834 0.898 1.00 0.00 H new ATOM 0 HG LEU A 25 9.130 6.125 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.792 8.094 0.758 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.473 7.251 -0.654 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.756 7.040 -0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.150 6.805 2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.119 5.742 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.383 5.041 2.847 1.00 0.00 H new ATOM 434 N GLU A 26 10.382 2.589 0.490 1.00 0.00 N ATOM 435 CA GLU A 26 11.426 1.857 1.280 1.00 0.00 C ATOM 436 C GLU A 26 12.800 2.049 0.627 1.00 0.00 C ATOM 437 O GLU A 26 13.775 2.246 1.326 1.00 0.00 O ATOM 438 CB GLU A 26 11.024 0.377 1.291 1.00 0.00 C ATOM 439 CG GLU A 26 10.033 0.128 2.433 1.00 0.00 C ATOM 440 CD GLU A 26 10.768 -0.342 3.693 1.00 0.00 C ATOM 441 OE1 GLU A 26 11.522 0.440 4.253 1.00 0.00 O ATOM 442 OE2 GLU A 26 10.561 -1.481 4.079 1.00 0.00 O ATOM 0 H GLU A 26 9.609 2.005 0.171 1.00 0.00 H new ATOM 0 HA GLU A 26 11.493 2.236 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.573 0.104 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.907 -0.250 1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.480 1.043 2.648 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.302 -0.622 2.131 1.00 0.00 H new