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 28.036 21.576 26.595 1.00 0.00 N ATOM 122 CA PRO A 9 28.706 20.695 27.564 1.00 0.00 C ATOM 123 C PRO A 9 28.049 20.752 28.961 1.00 0.00 C ATOM 124 O PRO A 9 27.309 21.697 29.249 1.00 0.00 O ATOM 125 CB PRO A 9 30.164 21.170 27.605 1.00 0.00 C ATOM 126 CG PRO A 9 30.047 22.651 27.276 1.00 0.00 C ATOM 127 CD PRO A 9 28.918 22.689 26.254 1.00 0.00 C ATOM 0 HA PRO A 9 28.629 19.650 27.263 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.615 21.008 28.584 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.782 20.642 26.878 1.00 0.00 H new ATOM 0 HG2 PRO A 9 29.811 23.243 28.160 1.00 0.00 H new ATOM 0 HG3 PRO A 9 30.976 23.048 26.866 1.00 0.00 H new ATOM 0 HD2 PRO A 9 28.384 23.638 26.296 1.00 0.00 H new ATOM 0 HD3 PRO A 9 29.304 22.585 25.240 1.00 0.00 H new ATOM 135 N PRO A 10 28.297 19.769 29.848 1.00 0.00 N ATOM 136 CA PRO A 10 27.733 19.737 31.201 1.00 0.00 C ATOM 137 C PRO A 10 28.272 20.852 32.114 1.00 0.00 C ATOM 138 O PRO A 10 29.395 21.333 31.940 1.00 0.00 O ATOM 139 CB PRO A 10 28.071 18.345 31.747 1.00 0.00 C ATOM 140 CG PRO A 10 29.341 17.961 30.991 1.00 0.00 C ATOM 141 CD PRO A 10 29.124 18.592 29.619 1.00 0.00 C ATOM 0 HA PRO A 10 26.659 19.919 31.171 1.00 0.00 H new ATOM 0 HB2 PRO A 10 28.237 18.366 32.824 1.00 0.00 H new ATOM 0 HB3 PRO A 10 27.265 17.635 31.562 1.00 0.00 H new ATOM 0 HG2 PRO A 10 30.235 18.351 31.478 1.00 0.00 H new ATOM 0 HG3 PRO A 10 29.460 16.880 30.924 1.00 0.00 H new ATOM 0 HD2 PRO A 10 30.074 18.865 29.160 1.00 0.00 H new ATOM 0 HD3 PRO A 10 28.632 17.894 28.942 1.00 0.00 H new ATOM 149 N GLU A 11 27.473 21.203 33.127 1.00 0.00 N ATOM 150 CA GLU A 11 27.652 22.328 34.064 1.00 0.00 C ATOM 151 C GLU A 11 27.660 23.700 33.361 1.00 0.00 C ATOM 152 O GLU A 11 28.585 24.037 32.620 1.00 0.00 O ATOM 153 CB GLU A 11 28.890 22.149 34.962 1.00 0.00 C ATOM 154 CG GLU A 11 28.948 20.786 35.669 1.00 0.00 C ATOM 155 CD GLU A 11 30.149 20.667 36.611 1.00 0.00 C ATOM 156 OE1 GLU A 11 30.797 21.691 36.949 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.459 19.514 37.011 1.00 0.00 O ATOM 0 H GLU A 11 26.625 20.675 33.332 1.00 0.00 H new ATOM 0 HA GLU A 11 26.775 22.314 34.712 1.00 0.00 H new ATOM 0 HB2 GLU A 11 29.788 22.273 34.357 1.00 0.00 H new ATOM 0 HB3 GLU A 11 28.900 22.939 35.713 1.00 0.00 H new ATOM 0 HG2 GLU A 11 28.029 20.634 36.235 1.00 0.00 H new ATOM 0 HG3 GLU A 11 28.996 19.994 34.922 1.00 0.00 H new ATOM 164 N PHE A 12 26.610 24.497 33.582 1.00 0.00 N ATOM 165 CA PHE A 12 26.363 25.777 32.903 1.00 0.00 C ATOM 166 C PHE A 12 25.280 26.591 33.632 1.00 0.00 C ATOM 167 O PHE A 12 24.618 26.082 34.541 1.00 0.00 O ATOM 168 CB PHE A 12 25.979 25.520 31.429 1.00 0.00 C ATOM 169 CG PHE A 12 24.871 24.505 31.189 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.168 23.129 31.161 1.00 0.00 C ATOM 171 CD2 PHE A 12 23.556 24.931 30.933 1.00 0.00 C ATOM 172 CE1 PHE A 12 24.158 22.182 30.931 1.00 0.00 C ATOM 173 CE2 PHE A 12 22.549 23.984 30.675 1.00 0.00 C ATOM 174 CZ PHE A 12 22.843 22.611 30.690 1.00 0.00 C ATOM 0 H PHE A 12 25.884 24.263 34.260 1.00 0.00 H new ATOM 0 HA PHE A 12 27.278 26.369 32.924 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.677 26.468 30.984 1.00 0.00 H new ATOM 0 HB3 PHE A 12 26.870 25.187 30.896 1.00 0.00 H new ATOM 0 HD1 PHE A 12 26.184 22.799 31.318 1.00 0.00 H new ATOM 0 HD2 PHE A 12 23.319 25.985 30.934 1.00 0.00 H new ATOM 0 HE1 PHE A 12 24.391 21.128 30.939 1.00 0.00 H new ATOM 0 HE2 PHE A 12 21.543 24.315 30.464 1.00 0.00 H new ATOM 0 HZ PHE A 12 22.060 21.887 30.517 1.00 0.00 H new ATOM 184 N LEU A 13 25.074 27.849 33.219 1.00 0.00 N ATOM 185 CA LEU A 13 24.256 28.850 33.920 1.00 0.00 C ATOM 186 C LEU A 13 22.856 28.348 34.317 1.00 0.00 C ATOM 187 O LEU A 13 22.432 28.541 35.458 1.00 0.00 O ATOM 188 CB LEU A 13 24.108 30.133 33.077 1.00 0.00 C ATOM 189 CG LEU A 13 25.406 30.895 32.733 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.100 30.348 31.480 1.00 0.00 C ATOM 191 CD2 LEU A 13 25.063 32.356 32.450 1.00 0.00 C ATOM 0 H LEU A 13 25.486 28.211 32.359 1.00 0.00 H new ATOM 0 HA LEU A 13 24.797 29.061 34.842 1.00 0.00 H new ATOM 0 HB2 LEU A 13 23.611 29.870 32.143 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.445 30.815 33.610 1.00 0.00 H new ATOM 0 HG LEU A 13 26.076 30.779 33.585 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.006 30.922 31.286 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.360 29.301 31.636 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.428 30.432 30.626 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.974 32.903 32.206 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.371 32.411 31.610 1.00 0.00 H new ATOM 0 HD23 LEU A 13 24.600 32.798 33.332 1.00 0.00 H new ATOM 203 N PHE A 14 22.148 27.683 33.398 1.00 0.00 N ATOM 204 CA PHE A 14 20.826 27.105 33.660 1.00 0.00 C ATOM 205 C PHE A 14 20.885 25.974 34.699 1.00 0.00 C ATOM 206 O PHE A 14 20.250 26.063 35.748 1.00 0.00 O ATOM 207 CB PHE A 14 20.209 26.587 32.350 1.00 0.00 C ATOM 208 CG PHE A 14 19.896 27.649 31.313 1.00 0.00 C ATOM 209 CD1 PHE A 14 18.670 28.334 31.369 1.00 0.00 C ATOM 210 CD2 PHE A 14 20.801 27.941 30.272 1.00 0.00 C ATOM 211 CE1 PHE A 14 18.356 29.309 30.408 1.00 0.00 C ATOM 212 CE2 PHE A 14 20.480 28.908 29.302 1.00 0.00 C ATOM 213 CZ PHE A 14 19.259 29.598 29.372 1.00 0.00 C ATOM 0 H PHE A 14 22.478 27.530 32.445 1.00 0.00 H new ATOM 0 HA PHE A 14 20.199 27.895 34.073 1.00 0.00 H new ATOM 0 HB2 PHE A 14 20.893 25.862 31.908 1.00 0.00 H new ATOM 0 HB3 PHE A 14 19.289 26.053 32.588 1.00 0.00 H new ATOM 0 HD1 PHE A 14 17.965 28.109 32.156 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.745 27.420 30.219 1.00 0.00 H new ATOM 0 HE1 PHE A 14 17.416 29.838 30.466 1.00 0.00 H new ATOM 0 HE2 PHE A 14 21.174 29.120 28.502 1.00 0.00 H new ATOM 0 HZ PHE A 14 19.016 30.347 28.633 1.00 0.00 H new ATOM 223 N GLY A 15 21.652 24.908 34.438 1.00 0.00 N ATOM 224 CA GLY A 15 21.720 23.737 35.320 1.00 0.00 C ATOM 225 C GLY A 15 20.390 22.983 35.487 1.00 0.00 C ATOM 226 O GLY A 15 20.089 22.523 36.592 1.00 0.00 O ATOM 0 H GLY A 15 22.243 24.833 33.610 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.467 23.047 34.929 1.00 0.00 H new ATOM 0 HA3 GLY A 15 22.066 24.058 36.302 1.00 0.00 H new ATOM 230 N LYS A 16 19.580 22.860 34.421 1.00 0.00 N ATOM 231 CA LYS A 16 18.319 22.080 34.376 1.00 0.00 C ATOM 232 C LYS A 16 18.475 20.853 33.445 1.00 0.00 C ATOM 233 O LYS A 16 18.039 20.895 32.289 1.00 0.00 O ATOM 234 CB LYS A 16 17.117 22.966 33.959 1.00 0.00 C ATOM 235 CG LYS A 16 16.492 23.862 35.043 1.00 0.00 C ATOM 236 CD LYS A 16 17.423 24.966 35.557 1.00 0.00 C ATOM 237 CE LYS A 16 16.697 26.010 36.411 1.00 0.00 C ATOM 238 NZ LYS A 16 16.048 27.064 35.589 1.00 0.00 N ATOM 0 H LYS A 16 19.788 23.315 33.532 1.00 0.00 H new ATOM 0 HA LYS A 16 18.109 21.715 35.381 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.438 23.605 33.137 1.00 0.00 H new ATOM 0 HB3 LYS A 16 16.336 22.313 33.569 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.588 24.321 34.643 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.187 23.238 35.883 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.222 24.515 36.145 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.893 25.462 34.708 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.943 25.514 37.022 1.00 0.00 H new ATOM 0 HE3 LYS A 16 17.408 26.473 37.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.571 27.746 36.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.769 27.557 35.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.350 26.628 34.954 1.00 0.00 H new