USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 7 SER OG : rot -49:sc= 0.0149 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 29.666 18.058 23.628 1.00 0.00 N ATOM 92 CA SER A 7 29.636 16.912 24.560 1.00 0.00 C ATOM 93 C SER A 7 29.892 17.349 26.017 1.00 0.00 C ATOM 94 O SER A 7 30.514 16.646 26.816 1.00 0.00 O ATOM 95 CB SER A 7 30.617 15.849 24.050 1.00 0.00 C ATOM 96 OG SER A 7 30.355 14.583 24.625 1.00 0.00 O ATOM 0 HA SER A 7 28.640 16.471 24.583 1.00 0.00 H new ATOM 0 HB2 SER A 7 30.547 15.778 22.965 1.00 0.00 H new ATOM 0 HB3 SER A 7 31.638 16.152 24.284 1.00 0.00 H new ATOM 0 HG SER A 7 30.272 14.676 25.597 1.00 0.00 H new ATOM 102 N ILE A 8 29.465 18.570 26.356 1.00 0.00 N ATOM 103 CA ILE A 8 29.712 19.217 27.652 1.00 0.00 C ATOM 104 C ILE A 8 28.732 18.657 28.717 1.00 0.00 C ATOM 105 O ILE A 8 27.533 18.528 28.432 1.00 0.00 O ATOM 106 CB ILE A 8 29.609 20.758 27.484 1.00 0.00 C ATOM 107 CG1 ILE A 8 30.596 21.258 26.395 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.891 21.492 28.804 1.00 0.00 C ATOM 109 CD1 ILE A 8 30.565 22.769 26.123 1.00 0.00 C ATOM 0 H ILE A 8 28.922 19.153 25.719 1.00 0.00 H new ATOM 0 HA ILE A 8 30.719 18.995 28.005 1.00 0.00 H new ATOM 0 HB ILE A 8 28.587 20.980 27.177 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.608 20.980 26.690 1.00 0.00 H new ATOM 0 HG13 ILE A 8 30.380 20.734 25.464 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.810 22.568 28.647 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.167 21.179 29.556 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.897 21.250 29.147 1.00 0.00 H new ATOM 0 HD11 ILE A 8 31.290 23.014 25.347 1.00 0.00 H new ATOM 0 HD12 ILE A 8 29.568 23.059 25.792 1.00 0.00 H new ATOM 0 HD13 ILE A 8 30.815 23.308 27.037 1.00 0.00 H new ATOM 121 N PRO A 9 29.197 18.329 29.943 1.00 0.00 N ATOM 122 CA PRO A 9 28.341 17.855 31.039 1.00 0.00 C ATOM 123 C PRO A 9 27.424 18.967 31.598 1.00 0.00 C ATOM 124 O PRO A 9 27.655 20.146 31.317 1.00 0.00 O ATOM 125 CB PRO A 9 29.317 17.331 32.103 1.00 0.00 C ATOM 126 CG PRO A 9 30.577 18.162 31.887 1.00 0.00 C ATOM 127 CD PRO A 9 30.591 18.363 30.374 1.00 0.00 C ATOM 0 HA PRO A 9 27.652 17.082 30.699 1.00 0.00 H new ATOM 0 HB2 PRO A 9 28.919 17.463 33.109 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.514 16.267 31.975 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.533 19.111 32.421 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.470 17.642 32.235 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.056 19.314 30.112 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.169 17.580 29.883 1.00 0.00 H new ATOM 135 N PRO A 10 26.399 18.638 32.412 1.00 0.00 N ATOM 136 CA PRO A 10 25.486 19.604 33.039 1.00 0.00 C ATOM 137 C PRO A 10 26.178 20.442 34.133 1.00 0.00 C ATOM 138 O PRO A 10 26.159 20.111 35.324 1.00 0.00 O ATOM 139 CB PRO A 10 24.311 18.773 33.572 1.00 0.00 C ATOM 140 CG PRO A 10 24.965 17.427 33.870 1.00 0.00 C ATOM 141 CD PRO A 10 25.982 17.282 32.743 1.00 0.00 C ATOM 0 HA PRO A 10 25.140 20.349 32.323 1.00 0.00 H new ATOM 0 HB2 PRO A 10 23.872 19.217 34.465 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.512 18.682 32.836 1.00 0.00 H new ATOM 0 HG2 PRO A 10 25.444 17.419 34.849 1.00 0.00 H new ATOM 0 HG3 PRO A 10 24.238 16.615 33.864 1.00 0.00 H new ATOM 0 HD2 PRO A 10 26.832 16.677 33.058 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.541 16.786 31.879 1.00 0.00 H new ATOM 149 N GLU A 11 26.836 21.525 33.720 1.00 0.00 N ATOM 150 CA GLU A 11 27.636 22.380 34.605 1.00 0.00 C ATOM 151 C GLU A 11 27.652 23.839 34.126 1.00 0.00 C ATOM 152 O GLU A 11 27.242 24.730 34.869 1.00 0.00 O ATOM 153 CB GLU A 11 29.066 21.802 34.687 1.00 0.00 C ATOM 154 CG GLU A 11 29.835 22.280 35.927 1.00 0.00 C ATOM 155 CD GLU A 11 29.338 21.629 37.223 1.00 0.00 C ATOM 156 OE1 GLU A 11 29.134 20.391 37.275 1.00 0.00 O ATOM 157 OE2 GLU A 11 29.127 22.360 38.225 1.00 0.00 O ATOM 0 H GLU A 11 26.830 21.840 32.750 1.00 0.00 H new ATOM 0 HA GLU A 11 27.185 22.388 35.598 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.012 20.713 34.697 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.619 22.086 33.791 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.895 22.060 35.799 1.00 0.00 H new ATOM 0 HG3 GLU A 11 29.742 23.363 36.011 1.00 0.00 H new ATOM 164 N PHE A 12 28.063 24.086 32.876 1.00 0.00 N ATOM 165 CA PHE A 12 28.126 25.419 32.256 1.00 0.00 C ATOM 166 C PHE A 12 26.730 25.994 31.938 1.00 0.00 C ATOM 167 O PHE A 12 26.553 27.215 31.896 1.00 0.00 O ATOM 168 CB PHE A 12 28.981 25.340 30.977 1.00 0.00 C ATOM 169 CG PHE A 12 30.438 24.948 31.191 1.00 0.00 C ATOM 170 CD1 PHE A 12 30.807 23.592 31.297 1.00 0.00 C ATOM 171 CD2 PHE A 12 31.436 25.940 31.259 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.157 23.230 31.456 1.00 0.00 C ATOM 173 CE2 PHE A 12 32.786 25.579 31.423 1.00 0.00 C ATOM 174 CZ PHE A 12 33.149 24.225 31.516 1.00 0.00 C ATOM 0 H PHE A 12 28.370 23.343 32.248 1.00 0.00 H new ATOM 0 HA PHE A 12 28.584 26.100 32.973 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.524 24.620 30.298 1.00 0.00 H new ATOM 0 HB3 PHE A 12 28.952 26.310 30.480 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.048 22.825 31.256 1.00 0.00 H new ATOM 0 HD2 PHE A 12 31.164 26.982 31.185 1.00 0.00 H new ATOM 0 HE1 PHE A 12 32.432 22.188 31.532 1.00 0.00 H new ATOM 0 HE2 PHE A 12 33.545 26.345 31.478 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.187 23.949 31.633 1.00 0.00 H new ATOM 184 N LEU A 13 25.734 25.120 31.758 1.00 0.00 N ATOM 185 CA LEU A 13 24.316 25.438 31.563 1.00 0.00 C ATOM 186 C LEU A 13 23.482 24.962 32.768 1.00 0.00 C ATOM 187 O LEU A 13 23.820 23.968 33.410 1.00 0.00 O ATOM 188 CB LEU A 13 23.818 24.749 30.271 1.00 0.00 C ATOM 189 CG LEU A 13 24.044 25.471 28.930 1.00 0.00 C ATOM 190 CD1 LEU A 13 23.293 26.800 28.894 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.510 25.717 28.580 1.00 0.00 C ATOM 0 H LEU A 13 25.906 24.115 31.744 1.00 0.00 H new ATOM 0 HA LEU A 13 24.201 26.518 31.474 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.297 23.772 30.208 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.748 24.573 30.378 1.00 0.00 H new ATOM 0 HG LEU A 13 23.653 24.786 28.178 1.00 0.00 H new ATOM 0 HD11 LEU A 13 23.468 27.291 27.937 1.00 0.00 H new ATOM 0 HD12 LEU A 13 22.225 26.618 29.018 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.648 27.441 29.701 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.574 26.230 27.620 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.970 26.334 29.352 1.00 0.00 H new ATOM 0 HD23 LEU A 13 26.034 24.763 28.517 1.00 0.00 H new ATOM 203 N PHE A 14 22.359 25.643 33.026 1.00 0.00 N ATOM 204 CA PHE A 14 21.474 25.432 34.191 1.00 0.00 C ATOM 205 C PHE A 14 19.969 25.570 33.856 1.00 0.00 C ATOM 206 O PHE A 14 19.131 25.773 34.739 1.00 0.00 O ATOM 207 CB PHE A 14 21.895 26.403 35.311 1.00 0.00 C ATOM 208 CG PHE A 14 21.704 27.872 34.972 1.00 0.00 C ATOM 209 CD1 PHE A 14 22.650 28.539 34.171 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.576 28.575 35.440 1.00 0.00 C ATOM 211 CE1 PHE A 14 22.456 29.884 33.820 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.391 29.926 35.095 1.00 0.00 C ATOM 213 CZ PHE A 14 21.327 30.581 34.277 1.00 0.00 C ATOM 0 H PHE A 14 22.025 26.384 32.410 1.00 0.00 H new ATOM 0 HA PHE A 14 21.594 24.401 34.523 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.322 26.172 36.209 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.945 26.231 35.549 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.528 28.014 33.825 1.00 0.00 H new ATOM 0 HD2 PHE A 14 19.851 28.075 36.065 1.00 0.00 H new ATOM 0 HE1 PHE A 14 23.180 30.385 33.195 1.00 0.00 H new ATOM 0 HE2 PHE A 14 19.527 30.461 35.460 1.00 0.00 H new ATOM 0 HZ PHE A 14 21.178 31.615 34.002 1.00 0.00 H new ATOM 223 N GLY A 15 19.620 25.513 32.567 1.00 0.00 N ATOM 224 CA GLY A 15 18.255 25.664 32.045 1.00 0.00 C ATOM 225 C GLY A 15 18.174 26.564 30.806 1.00 0.00 C ATOM 226 O GLY A 15 17.281 26.385 29.978 1.00 0.00 O ATOM 0 H GLY A 15 20.306 25.354 31.829 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.858 24.680 31.797 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.618 26.077 32.827 1.00 0.00 H new ATOM 230 N LYS A 16 19.115 27.507 30.650 1.00 0.00 N ATOM 231 CA LYS A 16 19.247 28.374 29.461 1.00 0.00 C ATOM 232 C LYS A 16 19.400 27.557 28.158 1.00 0.00 C ATOM 233 O LYS A 16 19.917 26.436 28.212 1.00 0.00 O ATOM 234 CB LYS A 16 20.437 29.343 29.655 1.00 0.00 C ATOM 235 CG LYS A 16 20.227 30.383 30.773 1.00 0.00 C ATOM 236 CD LYS A 16 19.184 31.461 30.440 1.00 0.00 C ATOM 237 CE LYS A 16 19.680 32.544 29.471 1.00 0.00 C ATOM 238 NZ LYS A 16 20.511 33.562 30.158 1.00 0.00 N ATOM 0 H LYS A 16 19.823 27.695 31.360 1.00 0.00 H new ATOM 0 HA LYS A 16 18.328 28.951 29.358 1.00 0.00 H new ATOM 0 HB2 LYS A 16 21.332 28.762 29.878 1.00 0.00 H new ATOM 0 HB3 LYS A 16 20.622 29.866 28.717 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.921 29.866 31.683 1.00 0.00 H new ATOM 0 HG3 LYS A 16 21.179 30.868 30.987 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.306 30.979 30.009 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.864 31.938 31.366 1.00 0.00 H new ATOM 0 HE2 LYS A 16 20.260 32.080 28.674 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.825 33.030 29.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.826 34.275 29.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.950 34.023 30.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.341 33.102 30.585 1.00 0.00 H new ATOM 252 N PRO A 17 18.956 28.081 27.000 1.00 0.00 N ATOM 253 CA PRO A 17 19.054 27.390 25.713 1.00 0.00 C ATOM 254 C PRO A 17 20.495 27.325 25.178 1.00 0.00 C ATOM 255 O PRO A 17 21.416 27.951 25.710 1.00 0.00 O ATOM 256 CB PRO A 17 18.135 28.177 24.769 1.00 0.00 C ATOM 257 CG PRO A 17 18.205 29.596 25.323 1.00 0.00 C ATOM 258 CD PRO A 17 18.297 29.371 26.829 1.00 0.00 C ATOM 0 HA PRO A 17 18.754 26.346 25.806 1.00 0.00 H new ATOM 0 HB2 PRO A 17 18.482 28.130 23.737 1.00 0.00 H new ATOM 0 HB3 PRO A 17 17.116 27.789 24.781 1.00 0.00 H new ATOM 0 HG2 PRO A 17 19.072 30.136 24.942 1.00 0.00 H new ATOM 0 HG3 PRO A 17 17.323 30.178 25.055 1.00 0.00 H new ATOM 0 HD2 PRO A 17 18.866 30.167 27.309 1.00 0.00 H new ATOM 0 HD3 PRO A 17 17.307 29.367 27.285 1.00 0.00 H new