USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 128 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 7 -5.775 1.263 -1.279 1.00 0.00 N ATOM 105 CA PRO A 7 -4.772 0.602 -2.146 1.00 0.00 C ATOM 106 C PRO A 7 -3.547 1.462 -2.471 1.00 0.00 C ATOM 107 O PRO A 7 -2.432 0.946 -2.567 1.00 0.00 O ATOM 108 CB PRO A 7 -5.556 0.308 -3.424 1.00 0.00 C ATOM 109 CG PRO A 7 -6.954 0.115 -2.961 1.00 0.00 C ATOM 110 CD PRO A 7 -7.150 1.056 -1.802 1.00 0.00 C ATOM 0 HA PRO A 7 -4.353 -0.273 -1.649 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.482 1.132 -4.134 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.177 -0.582 -3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.662 0.331 -3.761 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.123 -0.918 -2.656 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.603 1.995 -2.121 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.806 0.627 -1.045 1.00 0.00 H new ATOM 118 N LYS A 8 -3.756 2.757 -2.603 1.00 0.00 N ATOM 119 CA LYS A 8 -2.694 3.685 -2.949 1.00 0.00 C ATOM 120 C LYS A 8 -1.688 3.820 -1.800 1.00 0.00 C ATOM 121 O LYS A 8 -0.495 3.556 -1.983 1.00 0.00 O ATOM 122 CB LYS A 8 -3.281 5.044 -3.317 1.00 0.00 C ATOM 123 CG LYS A 8 -4.298 4.989 -4.438 1.00 0.00 C ATOM 124 CD LYS A 8 -4.930 6.344 -4.677 1.00 0.00 C ATOM 125 CE LYS A 8 -6.036 6.260 -5.718 1.00 0.00 C ATOM 126 NZ LYS A 8 -6.697 7.562 -5.929 1.00 0.00 N1+ ATOM 0 H LYS A 8 -4.667 3.197 -2.474 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.161 3.291 -3.814 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.751 5.477 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.471 5.713 -3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.815 4.644 -5.353 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.073 4.262 -4.193 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.336 6.729 -3.742 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.168 7.050 -5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.620 5.908 -6.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.776 5.525 -5.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.444 7.460 -6.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.117 7.887 -5.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.997 8.258 -6.255 1.00 0.00 H new ATOM 140 N ILE A 9 -2.162 4.199 -0.612 1.00 0.00 N ATOM 141 CA ILE A 9 -1.265 4.338 0.531 1.00 0.00 C ATOM 142 C ILE A 9 -0.754 2.959 0.968 1.00 0.00 C ATOM 143 O ILE A 9 0.383 2.827 1.405 1.00 0.00 O ATOM 144 CB ILE A 9 -1.907 5.124 1.735 1.00 0.00 C ATOM 145 CG1 ILE A 9 -0.865 5.422 2.826 1.00 0.00 C ATOM 146 CG2 ILE A 9 -3.083 4.369 2.339 1.00 0.00 C ATOM 147 CD1 ILE A 9 0.283 6.304 2.365 1.00 0.00 C ATOM 0 H ILE A 9 -3.141 4.411 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.420 4.945 0.205 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.275 6.068 1.333 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.364 5.904 3.667 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.460 4.479 3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.498 4.944 3.167 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.850 4.222 1.579 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.744 3.400 2.705 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.973 6.466 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.809 5.817 1.544 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -0.108 7.263 2.026 1.00 0.00 H new ATOM 159 N LEU A 10 -1.598 1.935 0.778 1.00 0.00 N ATOM 160 CA LEU A 10 -1.260 0.539 1.061 1.00 0.00 C ATOM 161 C LEU A 10 0.003 0.192 0.301 1.00 0.00 C ATOM 162 O LEU A 10 0.980 -0.300 0.879 1.00 0.00 O ATOM 163 CB LEU A 10 -2.449 -0.365 0.603 1.00 0.00 C ATOM 164 CG LEU A 10 -2.424 -1.896 0.889 1.00 0.00 C ATOM 165 CD1 LEU A 10 -3.794 -2.476 0.596 1.00 0.00 C ATOM 166 CD2 LEU A 10 -1.393 -2.638 0.038 1.00 0.00 C ATOM 0 H LEU A 10 -2.545 2.058 0.419 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.090 0.382 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.354 0.035 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.554 -0.239 -0.475 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.149 -2.025 1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.785 -3.548 0.794 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.536 -1.996 1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.047 -2.302 -0.450 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.419 -3.701 0.279 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.625 -2.499 -1.018 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.398 -2.243 0.245 1.00 0.00 H new ATOM 178 N LYS A 11 -0.028 0.501 -0.982 1.00 0.00 N ATOM 179 CA LYS A 11 1.056 0.236 -1.890 1.00 0.00 C ATOM 180 C LYS A 11 2.283 1.027 -1.503 1.00 0.00 C ATOM 181 O LYS A 11 3.378 0.520 -1.557 1.00 0.00 O ATOM 182 CB LYS A 11 0.617 0.581 -3.303 1.00 0.00 C ATOM 183 CG LYS A 11 1.619 0.285 -4.393 1.00 0.00 C ATOM 184 CD LYS A 11 0.968 0.490 -5.734 1.00 0.00 C ATOM 185 CE LYS A 11 1.897 0.181 -6.874 1.00 0.00 C ATOM 186 NZ LYS A 11 1.179 0.179 -8.157 1.00 0.00 N1+ ATOM 0 H LYS A 11 -0.828 0.953 -1.425 1.00 0.00 H new ATOM 0 HA LYS A 11 1.316 -0.821 -1.842 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.301 0.035 -3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.373 1.643 -3.338 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.486 0.938 -4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.979 -0.740 -4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.084 -0.144 -5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.627 1.522 -5.816 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.699 0.919 -6.904 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.364 -0.791 -6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.844 -0.037 -8.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.430 -0.542 -8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.755 1.115 -8.319 1.00 0.00 H new ATOM 200 N ARG A 12 2.081 2.261 -1.088 1.00 0.00 N ATOM 201 CA ARG A 12 3.179 3.106 -0.682 1.00 0.00 C ATOM 202 C ARG A 12 3.887 2.531 0.544 1.00 0.00 C ATOM 203 O ARG A 12 5.109 2.336 0.526 1.00 0.00 O ATOM 204 CB ARG A 12 2.711 4.537 -0.422 1.00 0.00 C ATOM 205 CG ARG A 12 3.421 5.563 -1.285 1.00 0.00 C ATOM 206 CD ARG A 12 3.115 5.361 -2.760 1.00 0.00 C ATOM 207 NE ARG A 12 1.717 5.672 -3.076 1.00 0.00 N ATOM 208 CZ ARG A 12 1.133 5.475 -4.261 1.00 0.00 C ATOM 209 NH1 ARG A 12 1.760 4.802 -5.221 1.00 0.00 N1+ ATOM 210 NH2 ARG A 12 -0.094 5.927 -4.465 1.00 0.00 N ATOM 0 H ARG A 12 1.162 2.700 -1.024 1.00 0.00 H new ATOM 0 HA ARG A 12 3.896 3.136 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.638 4.600 -0.602 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.873 4.780 0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.117 6.566 -0.984 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.497 5.494 -1.123 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.772 5.994 -3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.329 4.329 -3.037 1.00 0.00 H new ATOM 0 HE ARG A 12 1.145 6.071 -2.331 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.696 4.431 -5.056 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.305 4.657 -6.122 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.586 6.421 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.548 5.781 -5.367 1.00 0.00 H new ATOM 224 N ILE A 13 3.116 2.212 1.580 1.00 0.00 N ATOM 225 CA ILE A 13 3.653 1.632 2.816 1.00 0.00 C ATOM 226 C ILE A 13 4.398 0.336 2.482 1.00 0.00 C ATOM 227 O ILE A 13 5.535 0.099 2.943 1.00 0.00 O ATOM 228 CB ILE A 13 2.516 1.329 3.836 1.00 0.00 C ATOM 229 CG1 ILE A 13 1.723 2.604 4.152 1.00 0.00 C ATOM 230 CG2 ILE A 13 3.098 0.751 5.121 1.00 0.00 C ATOM 231 CD1 ILE A 13 0.468 2.364 4.972 1.00 0.00 C ATOM 0 H ILE A 13 2.105 2.346 1.591 1.00 0.00 H new ATOM 0 HA ILE A 13 4.334 2.353 3.269 1.00 0.00 H new ATOM 0 HB ILE A 13 1.842 0.597 3.390 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.369 3.297 4.690 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.446 3.088 3.216 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.292 0.544 5.825 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.630 -0.174 4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.789 1.469 5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.036 3.314 5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.200 1.697 4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.738 1.909 5.925 1.00 0.00 H new ATOM 243 N LEU A 14 3.781 -0.446 1.619 1.00 0.00 N ATOM 244 CA LEU A 14 4.335 -1.690 1.154 1.00 0.00 C ATOM 245 C LEU A 14 5.607 -1.445 0.335 1.00 0.00 C ATOM 246 O LEU A 14 6.536 -2.211 0.420 1.00 0.00 O ATOM 247 CB LEU A 14 3.293 -2.447 0.311 1.00 0.00 C ATOM 248 CG LEU A 14 3.700 -3.820 -0.236 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.982 -4.801 0.893 1.00 0.00 C ATOM 250 CD2 LEU A 14 2.621 -4.364 -1.160 1.00 0.00 C ATOM 0 H LEU A 14 2.869 -0.227 1.219 1.00 0.00 H new ATOM 0 HA LEU A 14 4.600 -2.297 2.020 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.397 -2.577 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.017 -1.815 -0.533 1.00 0.00 H new ATOM 0 HG LEU A 14 4.620 -3.696 -0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.268 -5.766 0.474 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.794 -4.419 1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.086 -4.922 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.925 -5.339 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.686 -4.465 -0.608 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.477 -3.678 -1.995 1.00 0.00 H new ATOM 262 N ALA A 15 5.671 -0.317 -0.367 1.00 0.00 N ATOM 263 CA ALA A 15 6.784 -0.008 -1.269 1.00 0.00 C ATOM 264 C ALA A 15 8.054 0.321 -0.509 1.00 0.00 C ATOM 265 O ALA A 15 9.137 0.394 -1.089 1.00 0.00 O ATOM 266 CB ALA A 15 6.418 1.118 -2.224 1.00 0.00 C ATOM 0 H ALA A 15 4.956 0.409 -0.329 1.00 0.00 H new ATOM 0 HA ALA A 15 6.979 -0.905 -1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.262 1.326 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.556 0.822 -2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.173 2.014 -1.653 1.00 0.00 H new ATOM 272 N LYS A 16 7.915 0.590 0.770 1.00 0.00 N ATOM 273 CA LYS A 16 9.066 0.855 1.599 1.00 0.00 C ATOM 274 C LYS A 16 9.753 -0.446 1.997 1.00 0.00 C ATOM 275 O LYS A 16 10.972 -0.505 2.108 1.00 0.00 O ATOM 276 CB LYS A 16 8.696 1.711 2.817 1.00 0.00 C ATOM 277 CG LYS A 16 8.298 3.133 2.435 1.00 0.00 C ATOM 278 CD LYS A 16 7.930 4.008 3.638 1.00 0.00 C ATOM 279 CE LYS A 16 6.645 3.554 4.317 1.00 0.00 C ATOM 280 NZ LYS A 16 6.246 4.467 5.413 1.00 0.00 N1+ ATOM 0 H LYS A 16 7.019 0.631 1.256 1.00 0.00 H new ATOM 0 HA LYS A 16 9.780 1.437 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.872 1.238 3.352 1.00 0.00 H new ATOM 0 HB3 LYS A 16 9.543 1.746 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 16 9.122 3.600 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.450 3.093 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 16 8.746 3.988 4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.819 5.042 3.311 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.844 3.501 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.780 2.548 4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.367 4.123 5.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.999 4.499 6.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.092 5.422 5.031 1.00 0.00 H new ATOM 294 N ILE A 17 8.978 -1.497 2.178 1.00 0.00 N ATOM 295 CA ILE A 17 9.559 -2.792 2.514 1.00 0.00 C ATOM 296 C ILE A 17 9.802 -3.599 1.232 1.00 0.00 C ATOM 297 O ILE A 17 10.903 -4.107 0.992 1.00 0.00 O ATOM 298 CB ILE A 17 8.709 -3.592 3.569 1.00 0.00 C ATOM 299 CG1 ILE A 17 9.352 -4.956 3.877 1.00 0.00 C ATOM 300 CG2 ILE A 17 7.248 -3.753 3.142 1.00 0.00 C ATOM 301 CD1 ILE A 17 8.639 -5.748 4.955 1.00 0.00 C ATOM 0 H ILE A 17 7.961 -1.487 2.101 1.00 0.00 H new ATOM 0 HA ILE A 17 10.518 -2.612 3.000 1.00 0.00 H new ATOM 0 HB ILE A 17 8.705 -3.002 4.485 1.00 0.00 H new ATOM 0 HG12 ILE A 17 9.377 -5.549 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 17 10.386 -4.797 4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.706 -4.312 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.794 -2.770 3.021 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.203 -4.292 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 17 9.155 -6.695 5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 17 8.637 -5.178 5.884 1.00 0.00 H new ATOM 0 HD13 ILE A 17 7.612 -5.941 4.645 1.00 0.00 H new ATOM 313 N PHE A 18 8.797 -3.629 0.398 1.00 0.00 N ATOM 314 CA PHE A 18 8.809 -4.280 -0.878 1.00 0.00 C ATOM 315 C PHE A 18 9.240 -3.234 -1.902 1.00 0.00 C ATOM 316 O PHE A 18 8.418 -2.584 -2.553 1.00 0.00 O ATOM 317 CB PHE A 18 7.384 -4.838 -1.150 1.00 0.00 C ATOM 318 CG PHE A 18 7.136 -5.508 -2.476 1.00 0.00 C ATOM 319 CD1 PHE A 18 6.396 -4.863 -3.458 1.00 0.00 C ATOM 320 CD2 PHE A 18 7.609 -6.776 -2.732 1.00 0.00 C ATOM 321 CE1 PHE A 18 6.139 -5.473 -4.666 1.00 0.00 C ATOM 322 CE2 PHE A 18 7.356 -7.389 -3.942 1.00 0.00 C ATOM 323 CZ PHE A 18 6.620 -6.737 -4.908 1.00 0.00 C ATOM 0 H PHE A 18 7.906 -3.177 0.603 1.00 0.00 H new ATOM 0 HA PHE A 18 9.501 -5.121 -0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 18 7.148 -5.554 -0.363 1.00 0.00 H new ATOM 0 HB3 PHE A 18 6.677 -4.014 -1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.017 -3.869 -3.272 1.00 0.00 H new ATOM 0 HD2 PHE A 18 8.183 -7.295 -1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.561 -4.959 -5.420 1.00 0.00 H new ATOM 0 HE2 PHE A 18 7.736 -8.382 -4.133 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.422 -7.219 -5.854 1.00 0.00 H new