USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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 -50:sc= 0.203 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0171 (180deg=-0.303) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 27.687 19.438 23.223 1.00 0.00 N ATOM 92 CA SER A 7 28.074 18.233 23.986 1.00 0.00 C ATOM 93 C SER A 7 28.905 18.582 25.237 1.00 0.00 C ATOM 94 O SER A 7 29.787 17.833 25.676 1.00 0.00 O ATOM 95 CB SER A 7 28.796 17.235 23.069 1.00 0.00 C ATOM 96 OG SER A 7 28.870 15.967 23.699 1.00 0.00 O ATOM 0 HA SER A 7 27.165 17.756 24.353 1.00 0.00 H new ATOM 0 HB2 SER A 7 28.265 17.149 22.121 1.00 0.00 H new ATOM 0 HB3 SER A 7 29.799 17.597 22.841 1.00 0.00 H new ATOM 0 HG SER A 7 29.222 16.073 24.607 1.00 0.00 H new ATOM 102 N ILE A 8 28.644 19.761 25.804 1.00 0.00 N ATOM 103 CA ILE A 8 29.256 20.242 27.047 1.00 0.00 C ATOM 104 C ILE A 8 28.560 19.550 28.236 1.00 0.00 C ATOM 105 O ILE A 8 27.322 19.503 28.260 1.00 0.00 O ATOM 106 CB ILE A 8 29.125 21.783 27.121 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.700 22.502 25.882 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.772 22.370 28.385 1.00 0.00 C ATOM 109 CD1 ILE A 8 31.155 22.162 25.532 1.00 0.00 C ATOM 0 H ILE A 8 27.984 20.426 25.402 1.00 0.00 H new ATOM 0 HA ILE A 8 30.318 19.999 27.079 1.00 0.00 H new ATOM 0 HB ILE A 8 28.051 21.963 27.155 1.00 0.00 H new ATOM 0 HG12 ILE A 8 29.073 22.263 25.023 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.626 23.578 26.042 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.651 23.453 28.386 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.291 21.950 29.268 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.834 22.123 28.398 1.00 0.00 H new ATOM 0 HD11 ILE A 8 31.457 22.722 24.647 1.00 0.00 H new ATOM 0 HD12 ILE A 8 31.802 22.429 26.368 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.241 21.094 25.333 1.00 0.00 H new ATOM 121 N PRO A 9 29.304 19.017 29.226 1.00 0.00 N ATOM 122 CA PRO A 9 28.714 18.409 30.419 1.00 0.00 C ATOM 123 C PRO A 9 28.033 19.464 31.312 1.00 0.00 C ATOM 124 O PRO A 9 28.381 20.642 31.210 1.00 0.00 O ATOM 125 CB PRO A 9 29.890 17.749 31.141 1.00 0.00 C ATOM 126 CG PRO A 9 31.092 18.604 30.747 1.00 0.00 C ATOM 127 CD PRO A 9 30.759 19.013 29.315 1.00 0.00 C ATOM 0 HA PRO A 9 27.932 17.693 30.166 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.742 17.742 32.221 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.018 16.712 30.830 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.204 19.470 31.400 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.024 18.041 30.801 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.167 19.998 29.086 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.192 18.314 28.599 1.00 0.00 H new ATOM 135 N PRO A 10 27.113 19.083 32.218 1.00 0.00 N ATOM 136 CA PRO A 10 26.409 20.002 33.116 1.00 0.00 C ATOM 137 C PRO A 10 27.362 20.623 34.151 1.00 0.00 C ATOM 138 O PRO A 10 27.602 20.057 35.218 1.00 0.00 O ATOM 139 CB PRO A 10 25.291 19.168 33.756 1.00 0.00 C ATOM 140 CG PRO A 10 25.862 17.752 33.745 1.00 0.00 C ATOM 141 CD PRO A 10 26.645 17.723 32.437 1.00 0.00 C ATOM 0 HA PRO A 10 25.994 20.858 32.584 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.067 19.504 34.768 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.364 19.233 33.186 1.00 0.00 H new ATOM 0 HG2 PRO A 10 26.504 17.566 34.606 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.076 16.997 33.764 1.00 0.00 H new ATOM 0 HD2 PRO A 10 27.482 17.028 32.499 1.00 0.00 H new ATOM 0 HD3 PRO A 10 26.015 17.390 31.612 1.00 0.00 H new ATOM 149 N GLU A 11 27.944 21.776 33.819 1.00 0.00 N ATOM 150 CA GLU A 11 28.943 22.475 34.644 1.00 0.00 C ATOM 151 C GLU A 11 28.966 23.981 34.330 1.00 0.00 C ATOM 152 O GLU A 11 28.885 24.805 35.239 1.00 0.00 O ATOM 153 CB GLU A 11 30.334 21.831 34.420 1.00 0.00 C ATOM 154 CG GLU A 11 31.372 22.287 35.459 1.00 0.00 C ATOM 155 CD GLU A 11 32.704 21.529 35.330 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.702 20.271 35.309 1.00 0.00 O ATOM 157 OE2 GLU A 11 33.779 22.179 35.311 1.00 0.00 O ATOM 0 H GLU A 11 27.732 22.265 32.949 1.00 0.00 H new ATOM 0 HA GLU A 11 28.672 22.373 35.695 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.238 20.746 34.460 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.690 22.083 33.421 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.553 23.356 35.343 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.968 22.139 36.461 1.00 0.00 H new ATOM 164 N PHE A 12 29.029 24.348 33.043 1.00 0.00 N ATOM 165 CA PHE A 12 28.931 25.734 32.558 1.00 0.00 C ATOM 166 C PHE A 12 27.489 26.269 32.579 1.00 0.00 C ATOM 167 O PHE A 12 27.274 27.474 32.737 1.00 0.00 O ATOM 168 CB PHE A 12 29.484 25.806 31.124 1.00 0.00 C ATOM 169 CG PHE A 12 30.961 25.469 30.998 1.00 0.00 C ATOM 170 CD1 PHE A 12 31.380 24.128 30.917 1.00 0.00 C ATOM 171 CD2 PHE A 12 31.918 26.500 30.958 1.00 0.00 C ATOM 172 CE1 PHE A 12 32.747 23.820 30.808 1.00 0.00 C ATOM 173 CE2 PHE A 12 33.286 26.192 30.846 1.00 0.00 C ATOM 174 CZ PHE A 12 33.701 24.852 30.775 1.00 0.00 C ATOM 0 H PHE A 12 29.153 23.672 32.289 1.00 0.00 H new ATOM 0 HA PHE A 12 29.516 26.360 33.232 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.914 25.123 30.494 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.320 26.811 30.735 1.00 0.00 H new ATOM 0 HD1 PHE A 12 30.649 23.333 30.939 1.00 0.00 H new ATOM 0 HD2 PHE A 12 31.601 27.531 31.013 1.00 0.00 H new ATOM 0 HE1 PHE A 12 33.065 22.789 30.750 1.00 0.00 H new ATOM 0 HE2 PHE A 12 34.017 26.986 30.815 1.00 0.00 H new ATOM 0 HZ PHE A 12 34.752 24.615 30.695 1.00 0.00 H new ATOM 184 N LEU A 13 26.507 25.371 32.441 1.00 0.00 N ATOM 185 CA LEU A 13 25.079 25.669 32.358 1.00 0.00 C ATOM 186 C LEU A 13 24.267 24.955 33.450 1.00 0.00 C ATOM 187 O LEU A 13 24.726 23.979 34.055 1.00 0.00 O ATOM 188 CB LEU A 13 24.538 25.262 30.974 1.00 0.00 C ATOM 189 CG LEU A 13 25.194 25.877 29.727 1.00 0.00 C ATOM 190 CD1 LEU A 13 24.429 25.394 28.496 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.153 27.402 29.711 1.00 0.00 C ATOM 0 H LEU A 13 26.699 24.371 32.382 1.00 0.00 H new ATOM 0 HA LEU A 13 24.966 26.743 32.509 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.617 24.178 30.891 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.476 25.507 30.947 1.00 0.00 H new ATOM 0 HG LEU A 13 26.239 25.567 29.733 1.00 0.00 H new ATOM 0 HD11 LEU A 13 24.878 25.819 27.598 1.00 0.00 H new ATOM 0 HD12 LEU A 13 24.473 24.306 28.444 1.00 0.00 H new ATOM 0 HD13 LEU A 13 23.389 25.712 28.566 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.633 27.769 28.804 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.116 27.738 29.735 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.680 27.789 30.583 1.00 0.00 H new ATOM 203 N PHE A 14 23.021 25.397 33.644 1.00 0.00 N ATOM 204 CA PHE A 14 22.125 24.969 34.727 1.00 0.00 C ATOM 205 C PHE A 14 20.720 24.557 34.229 1.00 0.00 C ATOM 206 O PHE A 14 19.727 24.748 34.935 1.00 0.00 O ATOM 207 CB PHE A 14 22.065 26.090 35.783 1.00 0.00 C ATOM 208 CG PHE A 14 23.405 26.457 36.397 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.945 25.672 37.434 1.00 0.00 C ATOM 210 CD2 PHE A 14 24.113 27.584 35.937 1.00 0.00 C ATOM 211 CE1 PHE A 14 25.188 26.006 38.001 1.00 0.00 C ATOM 212 CE2 PHE A 14 25.359 27.915 36.500 1.00 0.00 C ATOM 213 CZ PHE A 14 25.898 27.125 37.531 1.00 0.00 C ATOM 0 H PHE A 14 22.591 26.088 33.029 1.00 0.00 H new ATOM 0 HA PHE A 14 22.531 24.063 35.177 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.635 26.980 35.324 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.387 25.784 36.580 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.403 24.811 37.795 1.00 0.00 H new ATOM 0 HD2 PHE A 14 23.698 28.196 35.150 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.597 25.403 38.798 1.00 0.00 H new ATOM 0 HE2 PHE A 14 25.902 28.776 36.140 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.856 27.377 37.961 1.00 0.00 H new ATOM 223 N GLY A 15 20.606 24.003 33.017 1.00 0.00 N ATOM 224 CA GLY A 15 19.327 23.542 32.453 1.00 0.00 C ATOM 225 C GLY A 15 18.305 24.663 32.227 1.00 0.00 C ATOM 226 O GLY A 15 17.110 24.447 32.422 1.00 0.00 O ATOM 0 H GLY A 15 21.401 23.860 32.394 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.519 23.043 31.503 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.894 22.799 33.122 1.00 0.00 H new ATOM 230 N LYS A 16 18.776 25.862 31.867 1.00 0.00 N ATOM 231 CA LYS A 16 17.985 27.087 31.674 1.00 0.00 C ATOM 232 C LYS A 16 16.879 26.924 30.616 1.00 0.00 C ATOM 233 O LYS A 16 17.045 26.137 29.670 1.00 0.00 O ATOM 234 CB LYS A 16 18.941 28.232 31.288 1.00 0.00 C ATOM 235 CG LYS A 16 19.861 28.684 32.432 1.00 0.00 C ATOM 236 CD LYS A 16 19.200 29.541 33.525 1.00 0.00 C ATOM 237 CE LYS A 16 19.289 31.045 33.230 1.00 0.00 C ATOM 238 NZ LYS A 16 18.274 31.516 32.262 1.00 0.00 N ATOM 0 H LYS A 16 19.769 26.014 31.693 1.00 0.00 H new ATOM 0 HA LYS A 16 17.475 27.314 32.610 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.554 27.912 30.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.353 29.085 30.949 1.00 0.00 H new ATOM 0 HG2 LYS A 16 20.288 27.798 32.901 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.689 29.249 32.005 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.153 29.255 33.622 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.677 29.333 34.483 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.175 31.598 34.162 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.282 31.274 32.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.241 32.555 32.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 18.525 31.187 31.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.342 31.138 32.525 1.00 0.00 H new ATOM 252 N PRO A 17 15.782 27.699 30.719 1.00 0.00 N ATOM 253 CA PRO A 17 14.672 27.642 29.774 1.00 0.00 C ATOM 254 C PRO A 17 15.101 28.137 28.387 1.00 0.00 C ATOM 255 O PRO A 17 15.770 29.167 28.258 1.00 0.00 O ATOM 256 CB PRO A 17 13.567 28.515 30.378 1.00 0.00 C ATOM 257 CG PRO A 17 14.334 29.523 31.233 1.00 0.00 C ATOM 258 CD PRO A 17 15.519 28.706 31.738 1.00 0.00 C ATOM 0 HA PRO A 17 14.322 26.621 29.623 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.979 29.010 29.605 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.873 27.926 30.978 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.657 30.385 30.650 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.726 29.903 32.054 1.00 0.00 H new ATOM 0 HD2 PRO A 17 16.392 29.341 31.893 1.00 0.00 H new ATOM 0 HD3 PRO A 17 15.290 28.240 32.696 1.00 0.00 H new