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 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 29.662 17.995 22.954 1.00 0.00 N ATOM 92 CA SER A 7 29.379 16.928 23.931 1.00 0.00 C ATOM 93 C SER A 7 29.526 17.407 25.385 1.00 0.00 C ATOM 94 O SER A 7 29.813 16.624 26.295 1.00 0.00 O ATOM 95 CB SER A 7 30.283 15.723 23.650 1.00 0.00 C ATOM 96 OG SER A 7 29.601 14.547 24.038 1.00 0.00 O ATOM 0 HA SER A 7 28.337 16.632 23.813 1.00 0.00 H new ATOM 0 HB2 SER A 7 30.538 15.680 22.591 1.00 0.00 H new ATOM 0 HB3 SER A 7 31.219 15.816 24.200 1.00 0.00 H new ATOM 0 HG SER A 7 30.168 13.767 23.862 1.00 0.00 H new ATOM 102 N ILE A 8 29.373 18.720 25.592 1.00 0.00 N ATOM 103 CA ILE A 8 29.572 19.410 26.873 1.00 0.00 C ATOM 104 C ILE A 8 28.670 18.767 27.948 1.00 0.00 C ATOM 105 O ILE A 8 27.467 18.587 27.703 1.00 0.00 O ATOM 106 CB ILE A 8 29.321 20.936 26.723 1.00 0.00 C ATOM 107 CG1 ILE A 8 30.169 21.534 25.572 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.643 21.679 28.033 1.00 0.00 C ATOM 109 CD1 ILE A 8 29.970 23.035 25.325 1.00 0.00 C ATOM 0 H ILE A 8 29.097 19.356 24.844 1.00 0.00 H new ATOM 0 HA ILE A 8 30.608 19.298 27.193 1.00 0.00 H new ATOM 0 HB ILE A 8 28.265 21.067 26.488 1.00 0.00 H new ATOM 0 HG12 ILE A 8 31.222 21.354 25.787 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.935 20.997 24.653 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.459 22.745 27.901 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.009 21.297 28.833 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.690 21.521 28.293 1.00 0.00 H new ATOM 0 HD11 ILE A 8 30.607 23.356 24.501 1.00 0.00 H new ATOM 0 HD12 ILE A 8 28.927 23.227 25.073 1.00 0.00 H new ATOM 0 HD13 ILE A 8 30.234 23.590 26.225 1.00 0.00 H new ATOM 121 N PRO A 9 29.208 18.409 29.132 1.00 0.00 N ATOM 122 CA PRO A 9 28.422 17.828 30.219 1.00 0.00 C ATOM 123 C PRO A 9 27.398 18.831 30.777 1.00 0.00 C ATOM 124 O PRO A 9 27.546 20.035 30.561 1.00 0.00 O ATOM 125 CB PRO A 9 29.448 17.413 31.280 1.00 0.00 C ATOM 126 CG PRO A 9 30.615 18.367 31.056 1.00 0.00 C ATOM 127 CD PRO A 9 30.600 18.567 29.542 1.00 0.00 C ATOM 0 HA PRO A 9 27.831 16.977 29.879 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.042 17.508 32.287 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.752 16.374 31.156 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.477 19.307 31.590 1.00 0.00 H new ATOM 0 HG3 PRO A 9 31.558 17.941 31.399 1.00 0.00 H new ATOM 0 HD2 PRO A 9 30.976 19.554 29.275 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.239 17.837 29.045 1.00 0.00 H new ATOM 135 N PRO A 10 26.372 18.377 31.521 1.00 0.00 N ATOM 136 CA PRO A 10 25.356 19.240 32.130 1.00 0.00 C ATOM 137 C PRO A 10 25.927 20.115 33.267 1.00 0.00 C ATOM 138 O PRO A 10 25.693 19.869 34.451 1.00 0.00 O ATOM 139 CB PRO A 10 24.226 18.294 32.558 1.00 0.00 C ATOM 140 CG PRO A 10 24.942 16.971 32.819 1.00 0.00 C ATOM 141 CD PRO A 10 26.069 16.975 31.787 1.00 0.00 C ATOM 0 HA PRO A 10 24.975 19.985 31.431 1.00 0.00 H new ATOM 0 HB2 PRO A 10 23.717 18.657 33.451 1.00 0.00 H new ATOM 0 HB3 PRO A 10 23.471 18.194 31.779 1.00 0.00 H new ATOM 0 HG2 PRO A 10 25.328 16.916 33.837 1.00 0.00 H new ATOM 0 HG3 PRO A 10 24.276 16.119 32.684 1.00 0.00 H new ATOM 0 HD2 PRO A 10 26.947 16.452 32.167 1.00 0.00 H new ATOM 0 HD3 PRO A 10 25.763 16.463 30.875 1.00 0.00 H new ATOM 149 N GLU A 11 26.698 21.142 32.903 1.00 0.00 N ATOM 150 CA GLU A 11 27.374 22.106 33.790 1.00 0.00 C ATOM 151 C GLU A 11 27.353 23.554 33.233 1.00 0.00 C ATOM 152 O GLU A 11 28.022 24.440 33.772 1.00 0.00 O ATOM 153 CB GLU A 11 28.827 21.654 34.047 1.00 0.00 C ATOM 154 CG GLU A 11 28.964 20.378 34.893 1.00 0.00 C ATOM 155 CD GLU A 11 30.391 20.130 35.420 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.305 20.979 35.232 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.612 19.078 36.059 1.00 0.00 O ATOM 0 H GLU A 11 26.882 21.340 31.919 1.00 0.00 H new ATOM 0 HA GLU A 11 26.819 22.122 34.728 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.317 21.491 33.087 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.362 22.463 34.545 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.280 20.440 35.739 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.654 19.522 34.294 1.00 0.00 H new ATOM 164 N PHE A 12 26.594 23.815 32.158 1.00 0.00 N ATOM 165 CA PHE A 12 26.523 25.116 31.465 1.00 0.00 C ATOM 166 C PHE A 12 25.253 25.924 31.781 1.00 0.00 C ATOM 167 O PHE A 12 25.298 27.158 31.816 1.00 0.00 O ATOM 168 CB PHE A 12 26.630 24.876 29.947 1.00 0.00 C ATOM 169 CG PHE A 12 25.649 23.853 29.388 1.00 0.00 C ATOM 170 CD1 PHE A 12 24.323 24.212 29.076 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.063 22.521 29.206 1.00 0.00 C ATOM 172 CE1 PHE A 12 23.418 23.245 28.605 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.162 21.553 28.734 1.00 0.00 C ATOM 174 CZ PHE A 12 23.836 21.913 28.437 1.00 0.00 C ATOM 0 H PHE A 12 25.994 23.108 31.732 1.00 0.00 H new ATOM 0 HA PHE A 12 27.355 25.718 31.830 1.00 0.00 H new ATOM 0 HB2 PHE A 12 26.476 25.824 29.432 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.644 24.549 29.716 1.00 0.00 H new ATOM 0 HD1 PHE A 12 24.000 25.235 29.199 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.081 22.241 29.431 1.00 0.00 H new ATOM 0 HE1 PHE A 12 22.401 23.525 28.372 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.488 20.532 28.599 1.00 0.00 H new ATOM 0 HZ PHE A 12 23.140 21.168 28.081 1.00 0.00 H new ATOM 184 N LEU A 13 24.128 25.244 32.018 1.00 0.00 N ATOM 185 CA LEU A 13 22.846 25.852 32.383 1.00 0.00 C ATOM 186 C LEU A 13 22.807 26.195 33.879 1.00 0.00 C ATOM 187 O LEU A 13 23.447 25.527 34.693 1.00 0.00 O ATOM 188 CB LEU A 13 21.700 24.913 31.942 1.00 0.00 C ATOM 189 CG LEU A 13 21.607 23.563 32.689 1.00 0.00 C ATOM 190 CD1 LEU A 13 20.678 23.653 33.904 1.00 0.00 C ATOM 191 CD2 LEU A 13 21.052 22.476 31.768 1.00 0.00 C ATOM 0 H LEU A 13 24.083 24.227 31.960 1.00 0.00 H new ATOM 0 HA LEU A 13 22.718 26.800 31.861 1.00 0.00 H new ATOM 0 HB2 LEU A 13 20.755 25.441 32.068 1.00 0.00 H new ATOM 0 HB3 LEU A 13 21.812 24.710 30.877 1.00 0.00 H new ATOM 0 HG LEU A 13 22.618 23.317 33.014 1.00 0.00 H new ATOM 0 HD11 LEU A 13 20.638 22.685 34.404 1.00 0.00 H new ATOM 0 HD12 LEU A 13 21.057 24.404 34.597 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.677 23.934 33.577 1.00 0.00 H new ATOM 0 HD21 LEU A 13 20.994 21.533 32.312 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.056 22.761 31.428 1.00 0.00 H new ATOM 0 HD23 LEU A 13 21.710 22.358 30.907 1.00 0.00 H new ATOM 203 N PHE A 14 22.011 27.194 34.252 1.00 0.00 N ATOM 204 CA PHE A 14 21.937 27.735 35.618 1.00 0.00 C ATOM 205 C PHE A 14 20.508 27.749 36.191 1.00 0.00 C ATOM 206 O PHE A 14 20.240 28.427 37.181 1.00 0.00 O ATOM 207 CB PHE A 14 22.621 29.112 35.646 1.00 0.00 C ATOM 208 CG PHE A 14 22.079 30.138 34.666 1.00 0.00 C ATOM 209 CD1 PHE A 14 20.938 30.903 34.983 1.00 0.00 C ATOM 210 CD2 PHE A 14 22.727 30.342 33.431 1.00 0.00 C ATOM 211 CE1 PHE A 14 20.436 31.842 34.064 1.00 0.00 C ATOM 212 CE2 PHE A 14 22.225 31.280 32.510 1.00 0.00 C ATOM 213 CZ PHE A 14 21.077 32.026 32.828 1.00 0.00 C ATOM 0 H PHE A 14 21.382 27.665 33.602 1.00 0.00 H new ATOM 0 HA PHE A 14 22.477 27.066 36.289 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.536 29.519 36.654 1.00 0.00 H new ATOM 0 HB3 PHE A 14 23.684 28.973 35.447 1.00 0.00 H new ATOM 0 HD1 PHE A 14 20.447 30.767 35.936 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.614 29.775 33.190 1.00 0.00 H new ATOM 0 HE1 PHE A 14 19.558 32.421 34.309 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.720 31.426 31.562 1.00 0.00 H new ATOM 0 HZ PHE A 14 20.687 32.742 32.120 1.00 0.00 H new ATOM 223 N GLY A 15 19.579 27.015 35.569 1.00 0.00 N ATOM 224 CA GLY A 15 18.185 26.872 36.018 1.00 0.00 C ATOM 225 C GLY A 15 17.134 27.269 34.976 1.00 0.00 C ATOM 226 O GLY A 15 15.935 27.144 35.239 1.00 0.00 O ATOM 0 H GLY A 15 19.778 26.490 34.718 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.016 25.835 36.309 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.041 27.481 36.910 1.00 0.00 H new ATOM 230 N LYS A 16 17.582 27.784 33.822 1.00 0.00 N ATOM 231 CA LYS A 16 16.777 28.334 32.714 1.00 0.00 C ATOM 232 C LYS A 16 17.104 27.615 31.389 1.00 0.00 C ATOM 233 O LYS A 16 18.203 27.053 31.264 1.00 0.00 O ATOM 234 CB LYS A 16 17.085 29.846 32.566 1.00 0.00 C ATOM 235 CG LYS A 16 16.268 30.797 33.458 1.00 0.00 C ATOM 236 CD LYS A 16 16.585 30.707 34.956 1.00 0.00 C ATOM 237 CE LYS A 16 15.688 31.644 35.768 1.00 0.00 C ATOM 238 NZ LYS A 16 15.682 31.247 37.195 1.00 0.00 N ATOM 0 H LYS A 16 18.581 27.832 33.622 1.00 0.00 H new ATOM 0 HA LYS A 16 15.721 28.183 32.939 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.143 30.002 32.778 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.923 30.128 31.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.440 31.821 33.126 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.208 30.588 33.312 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.449 29.681 35.298 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.631 30.963 35.125 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.042 32.670 35.671 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.673 31.618 35.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.069 31.893 37.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.323 30.275 37.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.650 31.294 37.573 1.00 0.00 H new ATOM 252 N PRO A 17 16.227 27.663 30.370 1.00 0.00 N ATOM 253 CA PRO A 17 16.544 27.153 29.034 1.00 0.00 C ATOM 254 C PRO A 17 17.640 27.971 28.324 1.00 0.00 C ATOM 255 O PRO A 17 17.908 29.135 28.662 1.00 0.00 O ATOM 256 CB PRO A 17 15.219 27.186 28.268 1.00 0.00 C ATOM 257 CG PRO A 17 14.426 28.298 28.949 1.00 0.00 C ATOM 258 CD PRO A 17 14.874 28.204 30.405 1.00 0.00 C ATOM 0 HA PRO A 17 16.958 26.146 29.089 1.00 0.00 H new ATOM 0 HB2 PRO A 17 15.375 27.397 27.210 1.00 0.00 H new ATOM 0 HB3 PRO A 17 14.699 26.230 28.329 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.652 29.274 28.520 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.351 28.146 28.848 1.00 0.00 H new ATOM 0 HD2 PRO A 17 14.857 29.183 30.883 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.209 27.558 30.978 1.00 0.00 H new