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+ -141:sc= 0 (180deg=-0.0489) USER MOD Single : A 19 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00954) 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 3:sc= 0.577 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -12.548 1.152 -4.198 1.00 0.00 N ATOM 131 CA ILE A 10 -11.273 1.928 -4.320 1.00 0.00 C ATOM 132 C ILE A 10 -10.324 1.608 -3.152 1.00 0.00 C ATOM 133 O ILE A 10 -9.124 1.541 -3.347 1.00 0.00 O ATOM 134 CB ILE A 10 -11.659 3.416 -4.380 1.00 0.00 C ATOM 135 CG1 ILE A 10 -10.416 4.208 -4.804 1.00 0.00 C ATOM 136 CG2 ILE A 10 -12.187 3.918 -3.028 1.00 0.00 C ATOM 137 CD1 ILE A 10 -10.704 5.713 -4.832 1.00 0.00 C ATOM 0 HA ILE A 10 -10.726 1.656 -5.223 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.464 3.555 -5.101 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.598 4.004 -4.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.090 3.879 -5.791 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.449 4.973 -3.109 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.070 3.345 -2.747 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.416 3.793 -2.267 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -9.805 6.250 -5.136 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.506 5.917 -5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.006 6.044 -3.838 1.00 0.00 H new ATOM 149 N SER A 11 -10.830 1.403 -1.955 1.00 0.00 N ATOM 150 CA SER A 11 -9.935 1.079 -0.800 1.00 0.00 C ATOM 151 C SER A 11 -9.455 -0.376 -0.928 1.00 0.00 C ATOM 152 O SER A 11 -8.336 -0.689 -0.565 1.00 0.00 O ATOM 153 CB SER A 11 -10.747 1.309 0.478 1.00 0.00 C ATOM 154 OG SER A 11 -9.864 1.700 1.523 1.00 0.00 O ATOM 0 H SER A 11 -11.824 1.447 -1.731 1.00 0.00 H new ATOM 0 HA SER A 11 -9.047 1.710 -0.778 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.499 2.080 0.312 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.279 0.399 0.755 1.00 0.00 H new ATOM 0 HG SER A 11 -10.376 1.851 2.345 1.00 0.00 H new ATOM 160 N ARG A 12 -10.284 -1.252 -1.450 1.00 0.00 N ATOM 161 CA ARG A 12 -9.889 -2.686 -1.626 1.00 0.00 C ATOM 162 C ARG A 12 -8.770 -2.784 -2.675 1.00 0.00 C ATOM 163 O ARG A 12 -7.919 -3.648 -2.570 1.00 0.00 O ATOM 164 CB ARG A 12 -11.140 -3.429 -2.111 1.00 0.00 C ATOM 165 CG ARG A 12 -11.835 -4.128 -0.937 1.00 0.00 C ATOM 166 CD ARG A 12 -11.432 -5.607 -0.886 1.00 0.00 C ATOM 167 NE ARG A 12 -10.043 -5.633 -0.340 1.00 0.00 N ATOM 168 CZ ARG A 12 -9.818 -6.032 0.882 1.00 0.00 C ATOM 169 NH1 ARG A 12 -9.966 -5.201 1.884 1.00 0.00 N ATOM 170 NH2 ARG A 12 -9.448 -7.269 1.095 1.00 0.00 N ATOM 0 H ARG A 12 -11.228 -1.030 -1.765 1.00 0.00 H new ATOM 0 HA ARG A 12 -9.518 -3.118 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.827 -2.727 -2.583 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.864 -4.163 -2.868 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -11.565 -3.638 -0.002 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.917 -4.042 -1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.112 -6.176 -0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.470 -6.057 -1.878 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.263 -5.336 -0.927 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.258 -4.239 1.710 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.789 -5.516 2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.338 -7.911 0.310 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.270 -7.591 2.046 1.00 0.00 H new ATOM 184 N PHE A 13 -8.774 -1.915 -3.665 1.00 0.00 N ATOM 185 CA PHE A 13 -7.732 -1.917 -4.741 1.00 0.00 C ATOM 186 C PHE A 13 -6.522 -1.058 -4.329 1.00 0.00 C ATOM 187 O PHE A 13 -5.398 -1.428 -4.626 1.00 0.00 O ATOM 188 CB PHE A 13 -8.467 -1.419 -6.009 1.00 0.00 C ATOM 189 CG PHE A 13 -7.811 -0.214 -6.655 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.792 -0.387 -7.599 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.225 1.077 -6.308 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.189 0.729 -8.191 1.00 0.00 C ATOM 193 CE2 PHE A 13 -7.624 2.193 -6.899 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.605 2.019 -7.841 1.00 0.00 C ATOM 0 H PHE A 13 -9.479 -1.185 -3.771 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.302 -2.901 -4.927 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.513 -2.231 -6.735 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.495 -1.167 -5.748 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.471 -1.382 -7.871 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.012 1.212 -5.581 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.402 0.595 -8.918 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.946 3.188 -6.628 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.139 2.879 -8.298 1.00 0.00 H new ATOM 204 N ARG A 14 -6.726 0.063 -3.661 1.00 0.00 N ATOM 205 CA ARG A 14 -5.569 0.921 -3.244 1.00 0.00 C ATOM 206 C ARG A 14 -4.611 0.173 -2.301 1.00 0.00 C ATOM 207 O ARG A 14 -3.488 0.604 -2.140 1.00 0.00 O ATOM 208 CB ARG A 14 -6.132 2.199 -2.604 1.00 0.00 C ATOM 209 CG ARG A 14 -6.566 1.976 -1.151 1.00 0.00 C ATOM 210 CD ARG A 14 -7.062 3.295 -0.547 1.00 0.00 C ATOM 211 NE ARG A 14 -6.005 3.709 0.422 1.00 0.00 N ATOM 212 CZ ARG A 14 -6.307 3.897 1.680 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.554 2.868 2.451 1.00 0.00 N ATOM 214 NH2 ARG A 14 -6.364 5.114 2.156 1.00 0.00 N ATOM 0 H ARG A 14 -7.644 0.416 -3.389 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.971 1.184 -4.116 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.377 2.984 -2.639 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.984 2.550 -3.186 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.356 1.227 -1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.730 1.590 -0.568 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.205 4.051 -1.319 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.022 3.162 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.046 3.845 0.102 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.510 1.923 2.070 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.790 3.011 3.433 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.173 5.909 1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.599 5.268 3.137 1.00 0.00 H new ATOM 228 N ARG A 15 -5.023 -0.924 -1.694 1.00 0.00 N ATOM 229 CA ARG A 15 -4.123 -1.692 -0.774 1.00 0.00 C ATOM 230 C ARG A 15 -2.914 -2.205 -1.576 1.00 0.00 C ATOM 231 O ARG A 15 -1.789 -2.116 -1.117 1.00 0.00 O ATOM 232 CB ARG A 15 -4.973 -2.847 -0.234 1.00 0.00 C ATOM 233 CG ARG A 15 -4.274 -3.511 0.956 1.00 0.00 C ATOM 234 CD ARG A 15 -5.057 -4.761 1.369 1.00 0.00 C ATOM 235 NE ARG A 15 -4.191 -5.478 2.353 1.00 0.00 N ATOM 236 CZ ARG A 15 -3.483 -6.519 1.993 1.00 0.00 C ATOM 237 NH1 ARG A 15 -4.073 -7.555 1.451 1.00 0.00 N ATOM 238 NH2 ARG A 15 -2.187 -6.514 2.178 1.00 0.00 N ATOM 0 H ARG A 15 -5.957 -1.320 -1.802 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.735 -1.089 0.047 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.951 -2.476 0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.142 -3.582 -1.021 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.252 -3.780 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.212 -2.814 1.792 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.015 -4.493 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.272 -5.391 0.506 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.151 -5.152 3.319 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.083 -7.550 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.522 -8.366 1.170 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.735 -5.703 2.600 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.629 -7.321 1.900 1.00 0.00 H new ATOM 252 N LYS A 16 -3.144 -2.720 -2.766 1.00 0.00 N ATOM 253 CA LYS A 16 -2.024 -3.229 -3.620 1.00 0.00 C ATOM 254 C LYS A 16 -1.221 -2.017 -4.114 1.00 0.00 C ATOM 255 O LYS A 16 -0.004 -2.045 -4.127 1.00 0.00 O ATOM 256 CB LYS A 16 -2.684 -3.980 -4.784 1.00 0.00 C ATOM 257 CG LYS A 16 -1.646 -4.832 -5.519 1.00 0.00 C ATOM 258 CD LYS A 16 -2.076 -5.035 -6.975 1.00 0.00 C ATOM 259 CE LYS A 16 -1.134 -6.029 -7.666 1.00 0.00 C ATOM 260 NZ LYS A 16 -1.606 -7.391 -7.277 1.00 0.00 N ATOM 0 H LYS A 16 -4.071 -2.809 -3.183 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.343 -3.894 -3.090 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.486 -4.615 -4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.137 -3.269 -5.475 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.671 -4.345 -5.483 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.539 -5.797 -5.024 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.100 -5.406 -7.012 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.063 -4.082 -7.503 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.161 -5.902 -8.748 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.102 -5.870 -7.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.786 -8.008 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.173 -7.327 -6.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.188 -7.788 -8.042 1.00 0.00 H new ATOM 274 N ILE A 17 -1.908 -0.963 -4.501 1.00 0.00 N ATOM 275 CA ILE A 17 -1.234 0.285 -4.986 1.00 0.00 C ATOM 276 C ILE A 17 -0.360 0.815 -3.836 1.00 0.00 C ATOM 277 O ILE A 17 0.760 1.237 -4.056 1.00 0.00 O ATOM 278 CB ILE A 17 -2.386 1.231 -5.387 1.00 0.00 C ATOM 279 CG1 ILE A 17 -2.736 1.016 -6.865 1.00 0.00 C ATOM 280 CG2 ILE A 17 -2.020 2.707 -5.189 1.00 0.00 C ATOM 281 CD1 ILE A 17 -3.316 -0.382 -7.100 1.00 0.00 C ATOM 0 H ILE A 17 -2.927 -0.917 -4.500 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.572 0.153 -5.842 1.00 0.00 H new ATOM 0 HB ILE A 17 -3.234 0.996 -4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.456 1.770 -7.184 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -1.843 1.149 -7.476 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.862 3.333 -5.485 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.785 2.886 -4.140 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.153 2.952 -5.802 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.554 -0.504 -8.157 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.585 -1.134 -6.804 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -4.223 -0.504 -6.507 1.00 0.00 H new ATOM 293 N ALA A 18 -0.866 0.776 -2.622 1.00 0.00 N ATOM 294 CA ALA A 18 -0.089 1.252 -1.435 1.00 0.00 C ATOM 295 C ALA A 18 1.152 0.364 -1.256 1.00 0.00 C ATOM 296 O ALA A 18 2.207 0.873 -0.926 1.00 0.00 O ATOM 297 CB ALA A 18 -1.027 1.147 -0.229 1.00 0.00 C ATOM 0 H ALA A 18 -1.800 0.428 -2.404 1.00 0.00 H new ATOM 0 HA ALA A 18 0.256 2.279 -1.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.506 1.484 0.667 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.905 1.772 -0.395 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.339 0.111 -0.100 1.00 0.00 H new ATOM 303 N LYS A 19 1.044 -0.933 -1.482 1.00 0.00 N ATOM 304 CA LYS A 19 2.238 -1.834 -1.336 1.00 0.00 C ATOM 305 C LYS A 19 3.311 -1.404 -2.354 1.00 0.00 C ATOM 306 O LYS A 19 4.495 -1.464 -2.073 1.00 0.00 O ATOM 307 CB LYS A 19 1.769 -3.269 -1.618 1.00 0.00 C ATOM 308 CG LYS A 19 2.341 -4.238 -0.574 1.00 0.00 C ATOM 309 CD LYS A 19 3.876 -4.226 -0.594 1.00 0.00 C ATOM 310 CE LYS A 19 4.441 -5.568 -0.104 1.00 0.00 C ATOM 311 NZ LYS A 19 4.144 -5.699 1.360 1.00 0.00 N ATOM 0 H LYS A 19 0.182 -1.402 -1.760 1.00 0.00 H new ATOM 0 HA LYS A 19 2.666 -1.775 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.680 -3.311 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.086 -3.572 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.985 -3.961 0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.979 -5.247 -0.772 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.229 -4.026 -1.606 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.246 -3.419 0.038 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.993 -6.393 -0.657 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.516 -5.614 -0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.592 -6.562 1.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.518 -4.871 1.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.115 -5.755 1.502 1.00 0.00 H new ATOM 325 N ARG A 20 2.882 -0.963 -3.518 1.00 0.00 N ATOM 326 CA ARG A 20 3.818 -0.498 -4.586 1.00 0.00 C ATOM 327 C ARG A 20 4.518 0.777 -4.087 1.00 0.00 C ATOM 328 O ARG A 20 5.712 0.932 -4.272 1.00 0.00 O ATOM 329 CB ARG A 20 2.933 -0.208 -5.804 1.00 0.00 C ATOM 330 CG ARG A 20 3.772 -0.146 -7.083 1.00 0.00 C ATOM 331 CD ARG A 20 3.663 -1.473 -7.843 1.00 0.00 C ATOM 332 NE ARG A 20 4.805 -2.318 -7.378 1.00 0.00 N ATOM 333 CZ ARG A 20 5.132 -3.390 -8.046 1.00 0.00 C ATOM 334 NH1 ARG A 20 5.780 -3.280 -9.179 1.00 0.00 N ATOM 335 NH2 ARG A 20 4.804 -4.564 -7.571 1.00 0.00 N ATOM 0 H ARG A 20 1.896 -0.907 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 20 4.589 -1.226 -4.838 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.173 -0.983 -5.900 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.409 0.737 -5.661 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.429 0.674 -7.714 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.814 0.057 -6.835 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.710 -1.961 -7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.713 -1.310 -8.920 1.00 0.00 H new ATOM 0 HE ARG A 20 5.327 -2.057 -6.541 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.028 -2.358 -9.537 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.037 -4.117 -9.703 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.298 -4.634 -6.688 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.054 -5.410 -8.084 1.00 0.00 H new ATOM 349 N SER A 21 3.776 1.667 -3.455 1.00 0.00 N ATOM 350 CA SER A 21 4.360 2.940 -2.916 1.00 0.00 C ATOM 351 C SER A 21 5.346 2.615 -1.786 1.00 0.00 C ATOM 352 O SER A 21 6.382 3.243 -1.684 1.00 0.00 O ATOM 353 CB SER A 21 3.183 3.768 -2.386 1.00 0.00 C ATOM 354 OG SER A 21 3.576 5.132 -2.269 1.00 0.00 O ATOM 0 H SER A 21 2.775 1.559 -3.289 1.00 0.00 H new ATOM 0 HA SER A 21 4.905 3.491 -3.682 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.331 3.681 -3.060 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.863 3.386 -1.416 1.00 0.00 H new ATOM 0 HG SER A 21 2.823 5.662 -1.932 1.00 0.00 H new ATOM 360 N ILE A 22 5.037 1.645 -0.951 1.00 0.00 N ATOM 361 CA ILE A 22 5.952 1.263 0.174 1.00 0.00 C ATOM 362 C ILE A 22 7.285 0.763 -0.409 1.00 0.00 C ATOM 363 O ILE A 22 8.332 1.069 0.129 1.00 0.00 O ATOM 364 CB ILE A 22 5.228 0.167 0.979 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.042 0.781 1.738 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.181 -0.475 1.998 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.131 -0.324 2.284 1.00 0.00 C ATOM 0 H ILE A 22 4.179 1.097 -1.004 1.00 0.00 H new ATOM 0 HA ILE A 22 6.182 2.105 0.827 1.00 0.00 H new ATOM 0 HB ILE A 22 4.878 -0.594 0.282 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.407 1.399 2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.475 1.434 1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.651 -1.246 2.556 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.026 -0.922 1.474 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.544 0.287 2.687 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.295 0.125 2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.752 -0.925 1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.698 -0.960 2.964 1.00 0.00 H new ATOM 379 N LYS A 23 7.251 0.016 -1.494 1.00 0.00 N ATOM 380 CA LYS A 23 8.514 -0.494 -2.117 1.00 0.00 C ATOM 381 C LYS A 23 9.360 0.692 -2.612 1.00 0.00 C ATOM 382 O LYS A 23 10.544 0.746 -2.339 1.00 0.00 O ATOM 383 CB LYS A 23 8.076 -1.400 -3.274 1.00 0.00 C ATOM 384 CG LYS A 23 9.266 -2.231 -3.763 1.00 0.00 C ATOM 385 CD LYS A 23 8.805 -3.233 -4.825 1.00 0.00 C ATOM 386 CE LYS A 23 9.082 -4.664 -4.350 1.00 0.00 C ATOM 387 NZ LYS A 23 8.577 -5.558 -5.435 1.00 0.00 N ATOM 0 H LYS A 23 6.395 -0.262 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 23 9.132 -1.050 -1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.271 -2.058 -2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.682 -0.796 -4.092 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.032 -1.575 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.719 -2.760 -2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.740 -3.105 -5.020 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.325 -3.045 -5.764 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.147 -4.820 -4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.575 -4.868 -3.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.738 -6.551 -5.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.559 -5.397 -5.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.083 -5.350 -6.320 1.00 0.00 H new ATOM 401 N THR A 24 8.767 1.635 -3.314 1.00 0.00 N ATOM 402 CA THR A 24 9.540 2.824 -3.808 1.00 0.00 C ATOM 403 C THR A 24 9.980 3.664 -2.600 1.00 0.00 C ATOM 404 O THR A 24 11.074 4.191 -2.590 1.00 0.00 O ATOM 405 CB THR A 24 8.627 3.639 -4.742 1.00 0.00 C ATOM 406 OG1 THR A 24 7.367 3.895 -4.135 1.00 0.00 O ATOM 407 CG2 THR A 24 8.410 2.887 -6.056 1.00 0.00 C ATOM 0 H THR A 24 7.779 1.631 -3.566 1.00 0.00 H new ATOM 0 HA THR A 24 10.429 2.516 -4.359 1.00 0.00 H new ATOM 0 HB THR A 24 9.120 4.591 -4.940 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.365 3.538 -3.222 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.763 3.473 -6.708 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.370 2.727 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 24 7.942 1.924 -5.851 1.00 0.00 H new ATOM 415 N LEU A 25 9.142 3.776 -1.591 1.00 0.00 N ATOM 416 CA LEU A 25 9.494 4.567 -0.366 1.00 0.00 C ATOM 417 C LEU A 25 10.739 3.981 0.323 1.00 0.00 C ATOM 418 O LEU A 25 11.460 4.707 0.979 1.00 0.00 O ATOM 419 CB LEU A 25 8.285 4.481 0.578 1.00 0.00 C ATOM 420 CG LEU A 25 7.790 5.887 0.933 1.00 0.00 C ATOM 421 CD1 LEU A 25 6.346 6.069 0.458 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.849 6.080 2.451 1.00 0.00 C ATOM 0 H LEU A 25 8.217 3.346 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 25 9.722 5.600 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.484 3.914 0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.561 3.945 1.486 1.00 0.00 H new ATOM 0 HG LEU A 25 8.426 6.623 0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.002 7.071 0.714 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.299 5.935 -0.623 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.707 5.331 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.497 7.080 2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.215 5.338 2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.877 5.959 2.793 1.00 0.00 H new ATOM 434 N GLU A 26 10.991 2.697 0.180 1.00 0.00 N ATOM 435 CA GLU A 26 12.183 2.057 0.817 1.00 0.00 C ATOM 436 C GLU A 26 13.372 1.995 -0.154 1.00 0.00 C ATOM 437 O GLU A 26 14.502 2.181 0.254 1.00 0.00 O ATOM 438 CB GLU A 26 11.742 0.635 1.200 1.00 0.00 C ATOM 439 CG GLU A 26 12.027 0.358 2.681 1.00 0.00 C ATOM 440 CD GLU A 26 13.522 0.524 2.985 1.00 0.00 C ATOM 441 OE1 GLU A 26 14.270 -0.408 2.740 1.00 0.00 O ATOM 442 OE2 GLU A 26 13.895 1.586 3.458 1.00 0.00 O ATOM 0 H GLU A 26 10.408 2.059 -0.361 1.00 0.00 H new ATOM 0 HA GLU A 26 12.515 2.632 1.682 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.677 0.513 1.001 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.267 -0.093 0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.446 1.040 3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 26 11.709 -0.653 2.935 1.00 0.00 H new