USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 65 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 28.709 22.416 26.565 1.00 0.00 N ATOM 122 CA PRO A 9 29.987 22.181 27.241 1.00 0.00 C ATOM 123 C PRO A 9 29.767 21.494 28.605 1.00 0.00 C ATOM 124 O PRO A 9 28.649 21.544 29.134 1.00 0.00 O ATOM 125 CB PRO A 9 30.613 23.572 27.393 1.00 0.00 C ATOM 126 CG PRO A 9 29.404 24.496 27.513 1.00 0.00 C ATOM 127 CD PRO A 9 28.365 23.834 26.612 1.00 0.00 C ATOM 0 HA PRO A 9 30.639 21.512 26.680 1.00 0.00 H new ATOM 0 HB2 PRO A 9 31.252 23.630 28.274 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.231 23.830 26.533 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.055 24.570 28.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.637 25.508 27.182 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.359 23.977 27.007 1.00 0.00 H new ATOM 0 HD3 PRO A 9 28.381 24.271 25.614 1.00 0.00 H new ATOM 135 N PRO A 10 30.807 20.887 29.208 1.00 0.00 N ATOM 136 CA PRO A 10 30.698 20.234 30.513 1.00 0.00 C ATOM 137 C PRO A 10 30.533 21.244 31.661 1.00 0.00 C ATOM 138 O PRO A 10 30.718 22.451 31.483 1.00 0.00 O ATOM 139 CB PRO A 10 31.980 19.406 30.650 1.00 0.00 C ATOM 140 CG PRO A 10 33.000 20.221 29.865 1.00 0.00 C ATOM 141 CD PRO A 10 32.174 20.793 28.712 1.00 0.00 C ATOM 0 HA PRO A 10 29.806 19.610 30.575 1.00 0.00 H new ATOM 0 HB2 PRO A 10 32.274 19.288 31.693 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.860 18.404 30.237 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.441 21.009 30.475 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.820 19.600 29.504 1.00 0.00 H new ATOM 0 HD2 PRO A 10 32.548 21.771 28.411 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.228 20.148 27.835 1.00 0.00 H new ATOM 149 N GLU A 11 30.235 20.728 32.856 1.00 0.00 N ATOM 150 CA GLU A 11 30.071 21.466 34.120 1.00 0.00 C ATOM 151 C GLU A 11 28.817 22.363 34.133 1.00 0.00 C ATOM 152 O GLU A 11 28.861 23.563 33.830 1.00 0.00 O ATOM 153 CB GLU A 11 31.363 22.217 34.517 1.00 0.00 C ATOM 154 CG GLU A 11 32.636 21.349 34.532 1.00 0.00 C ATOM 155 CD GLU A 11 32.581 20.204 35.550 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.143 20.455 36.700 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.008 19.066 35.235 1.00 0.00 O ATOM 0 H GLU A 11 30.093 19.726 32.979 1.00 0.00 H new ATOM 0 HA GLU A 11 29.896 20.723 34.898 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.513 23.045 33.824 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.225 22.651 35.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 32.795 20.933 33.537 1.00 0.00 H new ATOM 0 HG3 GLU A 11 33.495 21.982 34.754 1.00 0.00 H new ATOM 164 N PHE A 12 27.659 21.767 34.433 1.00 0.00 N ATOM 165 CA PHE A 12 26.359 22.446 34.437 1.00 0.00 C ATOM 166 C PHE A 12 25.363 21.835 35.431 1.00 0.00 C ATOM 167 O PHE A 12 25.194 20.620 35.518 1.00 0.00 O ATOM 168 CB PHE A 12 25.760 22.446 33.022 1.00 0.00 C ATOM 169 CG PHE A 12 25.736 21.094 32.335 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.857 20.662 31.602 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.618 20.249 32.451 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.869 19.393 31.003 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.631 18.975 31.856 1.00 0.00 C ATOM 174 CZ PHE A 12 25.763 18.544 31.147 1.00 0.00 C ATOM 0 H PHE A 12 27.597 20.780 34.685 1.00 0.00 H new ATOM 0 HA PHE A 12 26.541 23.470 34.765 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.740 22.827 33.076 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.328 23.141 32.403 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.714 21.311 31.500 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.747 20.579 32.998 1.00 0.00 H new ATOM 0 HE1 PHE A 12 27.728 19.071 30.433 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.770 18.329 31.945 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.782 17.556 30.711 1.00 0.00 H new ATOM 184 N LEU A 13 24.656 22.710 36.152 1.00 0.00 N ATOM 185 CA LEU A 13 23.673 22.368 37.196 1.00 0.00 C ATOM 186 C LEU A 13 22.454 23.321 37.188 1.00 0.00 C ATOM 187 O LEU A 13 21.673 23.341 38.137 1.00 0.00 O ATOM 188 CB LEU A 13 24.376 22.371 38.577 1.00 0.00 C ATOM 189 CG LEU A 13 25.442 21.279 38.802 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.154 21.522 40.132 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.832 19.877 38.857 1.00 0.00 C ATOM 0 H LEU A 13 24.753 23.717 36.023 1.00 0.00 H new ATOM 0 HA LEU A 13 23.283 21.372 36.988 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.847 23.344 38.719 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.614 22.270 39.350 1.00 0.00 H new ATOM 0 HG LEU A 13 26.132 21.334 37.960 1.00 0.00 H new ATOM 0 HD11 LEU A 13 26.906 20.749 40.288 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.636 22.499 40.113 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.428 21.491 40.944 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.622 19.143 39.017 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.116 19.824 39.677 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.324 19.664 37.917 1.00 0.00 H new ATOM 203 N PHE A 14 22.313 24.155 36.155 1.00 0.00 N ATOM 204 CA PHE A 14 21.271 25.184 36.023 1.00 0.00 C ATOM 205 C PHE A 14 21.134 25.626 34.555 1.00 0.00 C ATOM 206 O PHE A 14 22.069 25.462 33.762 1.00 0.00 O ATOM 207 CB PHE A 14 21.612 26.388 36.928 1.00 0.00 C ATOM 208 CG PHE A 14 23.019 26.940 36.759 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.284 27.945 35.809 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.076 26.416 37.530 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.596 28.422 35.634 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.392 26.869 37.331 1.00 0.00 C ATOM 213 CZ PHE A 14 25.650 27.882 36.390 1.00 0.00 C ATOM 0 H PHE A 14 22.945 24.134 35.355 1.00 0.00 H new ATOM 0 HA PHE A 14 20.315 24.767 36.339 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.898 27.187 36.729 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.477 26.092 37.968 1.00 0.00 H new ATOM 0 HD1 PHE A 14 22.479 28.350 35.214 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.874 25.663 38.277 1.00 0.00 H new ATOM 0 HE1 PHE A 14 24.793 29.205 34.917 1.00 0.00 H new ATOM 0 HE2 PHE A 14 26.204 26.440 37.900 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.657 28.244 36.249 1.00 0.00 H new ATOM 223 N GLY A 15 19.986 26.205 34.193 1.00 0.00 N ATOM 224 CA GLY A 15 19.669 26.604 32.819 1.00 0.00 C ATOM 225 C GLY A 15 19.259 25.413 31.948 1.00 0.00 C ATOM 226 O GLY A 15 20.124 24.759 31.359 1.00 0.00 O ATOM 0 H GLY A 15 19.239 26.413 34.856 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.862 27.336 32.833 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.536 27.094 32.376 1.00 0.00 H new ATOM 230 N LYS A 16 17.948 25.135 31.899 1.00 0.00 N ATOM 231 CA LYS A 16 17.261 24.076 31.125 1.00 0.00 C ATOM 232 C LYS A 16 17.396 22.667 31.740 1.00 0.00 C ATOM 233 O LYS A 16 18.372 22.399 32.456 1.00 0.00 O ATOM 234 CB LYS A 16 17.670 24.115 29.627 1.00 0.00 C ATOM 235 CG LYS A 16 17.480 25.478 28.934 1.00 0.00 C ATOM 236 CD LYS A 16 16.060 26.026 29.121 1.00 0.00 C ATOM 237 CE LYS A 16 15.805 27.281 28.282 1.00 0.00 C ATOM 238 NZ LYS A 16 14.465 27.832 28.583 1.00 0.00 N ATOM 0 H LYS A 16 17.282 25.686 32.441 1.00 0.00 H new ATOM 0 HA LYS A 16 16.196 24.302 31.181 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.718 23.826 29.545 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.089 23.366 29.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.200 26.192 29.335 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.692 25.376 27.870 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.338 25.257 28.848 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.898 26.257 30.174 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.570 28.029 28.491 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.877 27.040 27.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.303 28.683 28.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.739 27.121 28.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.410 28.080 29.592 1.00 0.00 H new