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=0.000183 USER MOD ----------------------------------------------------------------- ATOM 130 N ILE A 10 -13.069 0.025 -4.300 1.00 0.00 N ATOM 131 CA ILE A 10 -11.944 1.011 -4.405 1.00 0.00 C ATOM 132 C ILE A 10 -10.865 0.807 -3.327 1.00 0.00 C ATOM 133 O ILE A 10 -9.693 0.909 -3.630 1.00 0.00 O ATOM 134 CB ILE A 10 -12.589 2.408 -4.328 1.00 0.00 C ATOM 135 CG1 ILE A 10 -11.533 3.461 -4.687 1.00 0.00 C ATOM 136 CG2 ILE A 10 -13.163 2.694 -2.931 1.00 0.00 C ATOM 137 CD1 ILE A 10 -12.122 4.872 -4.616 1.00 0.00 C ATOM 0 HA ILE A 10 -11.408 0.877 -5.345 1.00 0.00 H new ATOM 0 HB ILE A 10 -13.418 2.447 -5.034 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.687 3.381 -4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -11.152 3.272 -5.690 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -13.609 3.689 -2.917 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.924 1.952 -2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.363 2.645 -2.192 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -11.354 5.600 -4.875 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.952 4.955 -5.317 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -12.480 5.066 -3.605 1.00 0.00 H new ATOM 149 N SER A 11 -11.231 0.525 -2.096 1.00 0.00 N ATOM 150 CA SER A 11 -10.210 0.320 -1.017 1.00 0.00 C ATOM 151 C SER A 11 -9.344 -0.916 -1.294 1.00 0.00 C ATOM 152 O SER A 11 -8.163 -0.887 -1.003 1.00 0.00 O ATOM 153 CB SER A 11 -10.973 0.197 0.302 1.00 0.00 C ATOM 154 OG SER A 11 -10.158 0.705 1.352 1.00 0.00 O ATOM 0 H SER A 11 -12.200 0.428 -1.792 1.00 0.00 H new ATOM 0 HA SER A 11 -9.519 1.162 -0.975 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.910 0.752 0.249 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.230 -0.845 0.494 1.00 0.00 H new ATOM 0 HG SER A 11 -10.638 0.633 2.203 1.00 0.00 H new ATOM 160 N ARG A 12 -9.891 -1.980 -1.851 1.00 0.00 N ATOM 161 CA ARG A 12 -9.054 -3.190 -2.142 1.00 0.00 C ATOM 162 C ARG A 12 -7.942 -2.780 -3.120 1.00 0.00 C ATOM 163 O ARG A 12 -6.810 -3.203 -2.978 1.00 0.00 O ATOM 164 CB ARG A 12 -9.976 -4.255 -2.757 1.00 0.00 C ATOM 165 CG ARG A 12 -10.021 -5.480 -1.837 1.00 0.00 C ATOM 166 CD ARG A 12 -11.185 -6.394 -2.232 1.00 0.00 C ATOM 167 NE ARG A 12 -10.629 -7.414 -3.171 1.00 0.00 N ATOM 168 CZ ARG A 12 -11.276 -8.532 -3.377 1.00 0.00 C ATOM 169 NH1 ARG A 12 -12.256 -8.561 -4.244 1.00 0.00 N ATOM 170 NH2 ARG A 12 -10.943 -9.609 -2.714 1.00 0.00 N ATOM 0 H ARG A 12 -10.874 -2.059 -2.113 1.00 0.00 H new ATOM 0 HA ARG A 12 -8.591 -3.596 -1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -10.979 -3.850 -2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -9.613 -4.541 -3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -9.081 -6.028 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -10.134 -5.162 -0.801 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.617 -6.872 -1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -11.982 -5.823 -2.708 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.746 -7.239 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -12.511 -7.715 -4.754 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.765 -9.429 -4.410 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.180 -9.576 -2.038 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.446 -10.482 -2.873 1.00 0.00 H new ATOM 184 N PHE A 13 -8.266 -1.950 -4.090 1.00 0.00 N ATOM 185 CA PHE A 13 -7.257 -1.471 -5.086 1.00 0.00 C ATOM 186 C PHE A 13 -6.365 -0.432 -4.381 1.00 0.00 C ATOM 187 O PHE A 13 -5.158 -0.486 -4.508 1.00 0.00 O ATOM 188 CB PHE A 13 -8.082 -0.922 -6.274 1.00 0.00 C ATOM 189 CG PHE A 13 -7.689 0.481 -6.696 1.00 0.00 C ATOM 190 CD1 PHE A 13 -6.509 0.704 -7.418 1.00 0.00 C ATOM 191 CD2 PHE A 13 -8.513 1.564 -6.362 1.00 0.00 C ATOM 192 CE1 PHE A 13 -6.158 2.003 -7.803 1.00 0.00 C ATOM 193 CE2 PHE A 13 -8.161 2.862 -6.746 1.00 0.00 C ATOM 194 CZ PHE A 13 -6.984 3.082 -7.466 1.00 0.00 C ATOM 0 H PHE A 13 -9.206 -1.580 -4.232 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.580 -2.235 -5.469 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.967 -1.593 -7.125 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.138 -0.928 -6.004 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.870 -0.127 -7.678 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.423 1.396 -5.806 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.249 2.173 -8.361 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.799 3.694 -6.486 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.711 4.084 -7.762 1.00 0.00 H new ATOM 204 N ARG A 14 -6.957 0.490 -3.647 1.00 0.00 N ATOM 205 CA ARG A 14 -6.204 1.555 -2.901 1.00 0.00 C ATOM 206 C ARG A 14 -5.150 0.922 -1.977 1.00 0.00 C ATOM 207 O ARG A 14 -4.022 1.381 -1.931 1.00 0.00 O ATOM 208 CB ARG A 14 -7.288 2.294 -2.105 1.00 0.00 C ATOM 209 CG ARG A 14 -6.715 3.446 -1.270 1.00 0.00 C ATOM 210 CD ARG A 14 -7.746 3.857 -0.212 1.00 0.00 C ATOM 211 NE ARG A 14 -7.100 4.934 0.595 1.00 0.00 N ATOM 212 CZ ARG A 14 -7.190 4.924 1.899 1.00 0.00 C ATOM 213 NH1 ARG A 14 -6.381 4.173 2.602 1.00 0.00 N ATOM 214 NH2 ARG A 14 -8.092 5.666 2.489 1.00 0.00 N ATOM 0 H ARG A 14 -7.969 0.547 -3.532 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.653 2.228 -3.558 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.038 2.685 -2.793 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.796 1.589 -1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.786 3.138 -0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.476 4.294 -1.912 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.663 4.216 -0.679 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.020 3.009 0.416 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.586 5.681 0.127 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.682 3.597 2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.449 4.163 3.620 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.719 6.247 1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.168 5.664 3.506 1.00 0.00 H new ATOM 228 N ARG A 15 -5.512 -0.121 -1.258 1.00 0.00 N ATOM 229 CA ARG A 15 -4.550 -0.808 -0.338 1.00 0.00 C ATOM 230 C ARG A 15 -3.373 -1.381 -1.147 1.00 0.00 C ATOM 231 O ARG A 15 -2.249 -1.375 -0.680 1.00 0.00 O ATOM 232 CB ARG A 15 -5.344 -1.924 0.352 1.00 0.00 C ATOM 233 CG ARG A 15 -4.642 -2.322 1.652 1.00 0.00 C ATOM 234 CD ARG A 15 -5.226 -3.637 2.180 1.00 0.00 C ATOM 235 NE ARG A 15 -4.049 -4.440 2.626 1.00 0.00 N ATOM 236 CZ ARG A 15 -3.582 -4.317 3.842 1.00 0.00 C ATOM 237 NH1 ARG A 15 -2.719 -3.369 4.109 1.00 0.00 N ATOM 238 NH2 ARG A 15 -3.983 -5.140 4.777 1.00 0.00 N ATOM 0 H ARG A 15 -6.447 -0.528 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.128 -0.124 0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.359 -1.586 0.563 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.427 -2.787 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.572 -2.433 1.478 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.764 -1.535 2.397 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.915 -3.458 3.005 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.786 -4.158 1.404 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.605 -5.090 1.977 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.416 -2.733 3.372 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.350 -3.267 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.657 -5.873 4.556 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.622 -5.048 5.726 1.00 0.00 H new ATOM 252 N LYS A 16 -3.628 -1.859 -2.345 1.00 0.00 N ATOM 253 CA LYS A 16 -2.546 -2.425 -3.207 1.00 0.00 C ATOM 254 C LYS A 16 -1.674 -1.285 -3.755 1.00 0.00 C ATOM 255 O LYS A 16 -0.476 -1.467 -3.868 1.00 0.00 O ATOM 256 CB LYS A 16 -3.243 -3.185 -4.340 1.00 0.00 C ATOM 257 CG LYS A 16 -2.279 -4.211 -4.946 1.00 0.00 C ATOM 258 CD LYS A 16 -2.874 -4.782 -6.238 1.00 0.00 C ATOM 259 CE LYS A 16 -1.886 -4.613 -7.402 1.00 0.00 C ATOM 260 NZ LYS A 16 -0.835 -5.661 -7.223 1.00 0.00 N ATOM 0 H LYS A 16 -4.557 -1.879 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.891 -3.095 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.132 -3.688 -3.960 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.576 -2.487 -5.108 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.317 -3.742 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.094 -5.015 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.109 -5.838 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.810 -4.274 -6.470 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.392 -4.731 -8.360 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.445 -3.616 -7.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.138 -5.588 -7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.359 -5.523 -6.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -1.276 -6.602 -7.244 1.00 0.00 H new ATOM 274 N ILE A 17 -2.246 -0.143 -4.081 1.00 0.00 N ATOM 275 CA ILE A 17 -1.443 1.010 -4.613 1.00 0.00 C ATOM 276 C ILE A 17 -0.354 1.358 -3.585 1.00 0.00 C ATOM 277 O ILE A 17 0.798 1.534 -3.937 1.00 0.00 O ATOM 278 CB ILE A 17 -2.416 2.188 -4.812 1.00 0.00 C ATOM 279 CG1 ILE A 17 -3.448 1.890 -5.912 1.00 0.00 C ATOM 280 CG2 ILE A 17 -1.658 3.467 -5.190 1.00 0.00 C ATOM 281 CD1 ILE A 17 -2.777 1.417 -7.208 1.00 0.00 C ATOM 0 H ILE A 17 -3.246 0.039 -3.999 1.00 0.00 H new ATOM 0 HA ILE A 17 -0.958 0.773 -5.560 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.934 2.330 -3.863 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.142 1.126 -5.562 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.035 2.786 -6.112 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.367 4.284 -5.325 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.957 3.723 -4.396 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.111 3.305 -6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.540 1.217 -7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -2.102 2.192 -7.572 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.211 0.506 -7.013 1.00 0.00 H new ATOM 293 N ALA A 18 -0.723 1.440 -2.325 1.00 0.00 N ATOM 294 CA ALA A 18 0.271 1.761 -1.252 1.00 0.00 C ATOM 295 C ALA A 18 1.271 0.604 -1.129 1.00 0.00 C ATOM 296 O ALA A 18 2.454 0.845 -0.987 1.00 0.00 O ATOM 297 CB ALA A 18 -0.527 1.952 0.041 1.00 0.00 C ATOM 0 H ALA A 18 -1.677 1.297 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 18 0.841 2.663 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.155 2.189 0.858 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.237 2.769 -0.087 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.067 1.034 0.274 1.00 0.00 H new ATOM 303 N LYS A 19 0.811 -0.628 -1.197 1.00 0.00 N ATOM 304 CA LYS A 19 1.724 -1.818 -1.102 1.00 0.00 C ATOM 305 C LYS A 19 2.790 -1.755 -2.209 1.00 0.00 C ATOM 306 O LYS A 19 3.896 -2.232 -2.038 1.00 0.00 O ATOM 307 CB LYS A 19 0.844 -3.057 -1.308 1.00 0.00 C ATOM 308 CG LYS A 19 0.709 -3.845 -0.003 1.00 0.00 C ATOM 309 CD LYS A 19 -0.004 -5.175 -0.275 1.00 0.00 C ATOM 310 CE LYS A 19 0.977 -6.185 -0.885 1.00 0.00 C ATOM 311 NZ LYS A 19 0.184 -7.418 -1.172 1.00 0.00 N ATOM 0 H LYS A 19 -0.175 -0.862 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 19 2.236 -1.844 -0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.142 -2.755 -1.660 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.277 -3.693 -2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.694 -4.030 0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.148 -3.263 0.728 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.416 -5.572 0.653 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.842 -5.015 -0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.425 -5.790 -1.797 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.793 -6.399 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.805 -8.140 -1.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.224 -7.782 -0.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.581 -7.191 -1.839 1.00 0.00 H new ATOM 325 N ARG A 20 2.456 -1.170 -3.338 1.00 0.00 N ATOM 326 CA ARG A 20 3.418 -1.054 -4.477 1.00 0.00 C ATOM 327 C ARG A 20 4.398 0.108 -4.251 1.00 0.00 C ATOM 328 O ARG A 20 5.571 -0.020 -4.563 1.00 0.00 O ATOM 329 CB ARG A 20 2.558 -0.810 -5.726 1.00 0.00 C ATOM 330 CG ARG A 20 2.598 -2.028 -6.653 1.00 0.00 C ATOM 331 CD ARG A 20 3.661 -1.829 -7.738 1.00 0.00 C ATOM 332 NE ARG A 20 4.954 -2.257 -7.127 1.00 0.00 N ATOM 333 CZ ARG A 20 5.785 -3.006 -7.799 1.00 0.00 C ATOM 334 NH1 ARG A 20 5.522 -4.277 -7.971 1.00 0.00 N ATOM 335 NH2 ARG A 20 6.872 -2.473 -8.298 1.00 0.00 N ATOM 0 H ARG A 20 1.539 -0.761 -3.518 1.00 0.00 H new ATOM 0 HA ARG A 20 4.025 -1.953 -4.580 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.529 -0.604 -5.431 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.920 0.070 -6.257 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.819 -2.926 -6.077 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.621 -2.177 -7.113 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.432 -2.423 -8.623 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.705 -0.787 -8.056 1.00 0.00 H new ATOM 0 HE ARG A 20 5.189 -1.962 -6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.670 -4.679 -7.580 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.169 -4.865 -8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.063 -1.481 -8.160 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.528 -3.050 -8.825 1.00 0.00 H new ATOM 349 N SER A 21 3.934 1.220 -3.723 1.00 0.00 N ATOM 350 CA SER A 21 4.832 2.396 -3.477 1.00 0.00 C ATOM 351 C SER A 21 5.777 2.171 -2.287 1.00 0.00 C ATOM 352 O SER A 21 6.837 2.763 -2.266 1.00 0.00 O ATOM 353 CB SER A 21 3.920 3.599 -3.211 1.00 0.00 C ATOM 354 OG SER A 21 4.579 4.787 -3.637 1.00 0.00 O ATOM 0 H SER A 21 2.962 1.363 -3.450 1.00 0.00 H new ATOM 0 HA SER A 21 5.472 2.557 -4.345 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.977 3.481 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.681 3.662 -2.149 1.00 0.00 H new ATOM 0 HG SER A 21 4.000 5.560 -3.471 1.00 0.00 H new ATOM 360 N ILE A 22 5.418 1.347 -1.322 1.00 0.00 N ATOM 361 CA ILE A 22 6.301 1.089 -0.134 1.00 0.00 C ATOM 362 C ILE A 22 7.698 0.650 -0.605 1.00 0.00 C ATOM 363 O ILE A 22 8.684 1.210 -0.161 1.00 0.00 O ATOM 364 CB ILE A 22 5.575 0.017 0.702 1.00 0.00 C ATOM 365 CG1 ILE A 22 4.431 0.675 1.482 1.00 0.00 C ATOM 366 CG2 ILE A 22 6.521 -0.651 1.707 1.00 0.00 C ATOM 367 CD1 ILE A 22 3.394 -0.382 1.871 1.00 0.00 C ATOM 0 H ILE A 22 4.536 0.835 -1.310 1.00 0.00 H new ATOM 0 HA ILE A 22 6.466 1.978 0.475 1.00 0.00 H new ATOM 0 HB ILE A 22 5.198 -0.742 0.017 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.821 1.162 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.964 1.450 0.875 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.974 -1.401 2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 22 7.341 -1.129 1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 22 6.921 0.102 2.386 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.583 0.091 2.425 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.995 -0.849 0.970 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.865 -1.142 2.495 1.00 0.00 H new ATOM 379 N LYS A 23 7.779 -0.321 -1.491 1.00 0.00 N ATOM 380 CA LYS A 23 9.104 -0.804 -2.013 1.00 0.00 C ATOM 381 C LYS A 23 9.907 0.367 -2.605 1.00 0.00 C ATOM 382 O LYS A 23 11.108 0.453 -2.415 1.00 0.00 O ATOM 383 CB LYS A 23 8.781 -1.843 -3.094 1.00 0.00 C ATOM 384 CG LYS A 23 9.955 -2.812 -3.270 1.00 0.00 C ATOM 385 CD LYS A 23 10.904 -2.317 -4.366 1.00 0.00 C ATOM 386 CE LYS A 23 10.675 -3.111 -5.657 1.00 0.00 C ATOM 387 NZ LYS A 23 11.344 -2.333 -6.742 1.00 0.00 N ATOM 0 H LYS A 23 6.970 -0.806 -1.880 1.00 0.00 H new ATOM 0 HA LYS A 23 9.713 -1.237 -1.219 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.883 -2.396 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.570 -1.341 -4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.497 -2.910 -2.329 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.580 -3.803 -3.526 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.739 -1.255 -4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.938 -2.428 -4.040 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.096 -4.113 -5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.610 -3.228 -5.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.221 -2.827 -7.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.919 -1.386 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.358 -2.244 -6.531 1.00 0.00 H new ATOM 401 N THR A 24 9.246 1.260 -3.309 1.00 0.00 N ATOM 402 CA THR A 24 9.935 2.444 -3.918 1.00 0.00 C ATOM 403 C THR A 24 10.283 3.437 -2.799 1.00 0.00 C ATOM 404 O THR A 24 11.346 4.030 -2.816 1.00 0.00 O ATOM 405 CB THR A 24 8.943 3.066 -4.915 1.00 0.00 C ATOM 406 OG1 THR A 24 8.326 2.051 -5.700 1.00 0.00 O ATOM 407 CG2 THR A 24 9.670 4.059 -5.828 1.00 0.00 C ATOM 0 H THR A 24 8.243 1.216 -3.489 1.00 0.00 H new ATOM 0 HA THR A 24 10.858 2.170 -4.429 1.00 0.00 H new ATOM 0 HB THR A 24 8.172 3.594 -4.354 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.696 2.461 -6.329 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.960 4.494 -6.531 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.115 4.850 -5.224 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.454 3.540 -6.379 1.00 0.00 H new ATOM 415 N LEU A 25 9.400 3.606 -1.837 1.00 0.00 N ATOM 416 CA LEU A 25 9.642 4.540 -0.693 1.00 0.00 C ATOM 417 C LEU A 25 10.855 4.038 0.098 1.00 0.00 C ATOM 418 O LEU A 25 11.695 4.821 0.495 1.00 0.00 O ATOM 419 CB LEU A 25 8.377 4.510 0.181 1.00 0.00 C ATOM 420 CG LEU A 25 7.845 5.933 0.388 1.00 0.00 C ATOM 421 CD1 LEU A 25 6.553 6.125 -0.408 1.00 0.00 C ATOM 422 CD2 LEU A 25 7.564 6.163 1.875 1.00 0.00 C ATOM 0 H LEU A 25 8.503 3.123 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 25 9.844 5.557 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.613 3.893 -0.293 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.602 4.054 1.145 1.00 0.00 H new ATOM 0 HG LEU A 25 8.591 6.648 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.180 7.138 -0.257 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.752 5.966 -1.468 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.806 5.408 -0.067 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.186 7.175 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.821 5.444 2.220 1.00 0.00 H new ATOM 0 HD23 LEU A 25 8.485 6.034 2.444 1.00 0.00 H new ATOM 434 N GLU A 26 10.948 2.745 0.316 1.00 0.00 N ATOM 435 CA GLU A 26 12.102 2.164 1.071 1.00 0.00 C ATOM 436 C GLU A 26 13.405 2.409 0.301 1.00 0.00 C ATOM 437 O GLU A 26 14.369 2.871 0.876 1.00 0.00 O ATOM 438 CB GLU A 26 11.818 0.663 1.205 1.00 0.00 C ATOM 439 CG GLU A 26 10.753 0.440 2.284 1.00 0.00 C ATOM 440 CD GLU A 26 10.154 -0.964 2.155 1.00 0.00 C ATOM 441 OE1 GLU A 26 9.514 -1.242 1.154 1.00 0.00 O ATOM 442 OE2 GLU A 26 10.352 -1.744 3.070 1.00 0.00 O ATOM 0 H GLU A 26 10.262 2.060 -0.003 1.00 0.00 H new ATOM 0 HA GLU A 26 12.216 2.624 2.053 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.476 0.260 0.252 1.00 0.00 H new ATOM 0 HB3 GLU A 26 12.733 0.131 1.466 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.195 0.565 3.273 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.967 1.189 2.189 1.00 0.00 H new