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 27.047 21.227 24.125 1.00 0.00 N ATOM 122 CA PRO A 9 28.421 21.004 24.592 1.00 0.00 C ATOM 123 C PRO A 9 28.586 21.343 26.090 1.00 0.00 C ATOM 124 O PRO A 9 27.725 22.026 26.653 1.00 0.00 O ATOM 125 CB PRO A 9 29.287 21.913 23.710 1.00 0.00 C ATOM 126 CG PRO A 9 28.357 23.079 23.420 1.00 0.00 C ATOM 127 CD PRO A 9 27.007 22.394 23.250 1.00 0.00 C ATOM 0 HA PRO A 9 28.709 19.956 24.508 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.192 22.235 24.225 1.00 0.00 H new ATOM 0 HB3 PRO A 9 29.603 21.410 22.796 1.00 0.00 H new ATOM 0 HG2 PRO A 9 28.345 23.801 24.237 1.00 0.00 H new ATOM 0 HG3 PRO A 9 28.653 23.620 22.521 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.191 23.062 23.525 1.00 0.00 H new ATOM 0 HD3 PRO A 9 26.844 22.101 22.213 1.00 0.00 H new ATOM 135 N PRO A 10 29.688 20.912 26.743 1.00 0.00 N ATOM 136 CA PRO A 10 29.953 21.099 28.178 1.00 0.00 C ATOM 137 C PRO A 10 30.301 22.558 28.549 1.00 0.00 C ATOM 138 O PRO A 10 31.434 22.892 28.898 1.00 0.00 O ATOM 139 CB PRO A 10 31.067 20.096 28.518 1.00 0.00 C ATOM 140 CG PRO A 10 31.851 20.009 27.211 1.00 0.00 C ATOM 141 CD PRO A 10 30.752 20.103 26.156 1.00 0.00 C ATOM 0 HA PRO A 10 29.061 20.908 28.774 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.690 20.446 29.341 1.00 0.00 H new ATOM 0 HB3 PRO A 10 30.663 19.127 28.813 1.00 0.00 H new ATOM 0 HG2 PRO A 10 32.573 20.820 27.117 1.00 0.00 H new ATOM 0 HG3 PRO A 10 32.408 19.075 27.134 1.00 0.00 H new ATOM 0 HD2 PRO A 10 31.129 20.561 25.242 1.00 0.00 H new ATOM 0 HD3 PRO A 10 30.384 19.112 25.888 1.00 0.00 H new ATOM 149 N GLU A 11 29.321 23.450 28.412 1.00 0.00 N ATOM 150 CA GLU A 11 29.451 24.913 28.522 1.00 0.00 C ATOM 151 C GLU A 11 28.246 25.535 29.263 1.00 0.00 C ATOM 152 O GLU A 11 27.742 26.606 28.905 1.00 0.00 O ATOM 153 CB GLU A 11 29.652 25.525 27.121 1.00 0.00 C ATOM 154 CG GLU A 11 30.910 24.997 26.416 1.00 0.00 C ATOM 155 CD GLU A 11 31.235 25.821 25.171 1.00 0.00 C ATOM 156 OE1 GLU A 11 31.832 26.916 25.302 1.00 0.00 O ATOM 157 OE2 GLU A 11 30.947 25.386 24.032 1.00 0.00 O ATOM 0 H GLU A 11 28.363 23.163 28.211 1.00 0.00 H new ATOM 0 HA GLU A 11 30.331 25.144 29.123 1.00 0.00 H new ATOM 0 HB2 GLU A 11 28.778 25.308 26.506 1.00 0.00 H new ATOM 0 HB3 GLU A 11 29.719 26.609 27.209 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.755 25.026 27.104 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.762 23.954 26.136 1.00 0.00 H new ATOM 164 N PHE A 12 27.753 24.834 30.289 1.00 0.00 N ATOM 165 CA PHE A 12 26.599 25.233 31.098 1.00 0.00 C ATOM 166 C PHE A 12 26.829 24.995 32.598 1.00 0.00 C ATOM 167 O PHE A 12 27.516 24.054 33.012 1.00 0.00 O ATOM 168 CB PHE A 12 25.340 24.505 30.592 1.00 0.00 C ATOM 169 CG PHE A 12 25.445 22.990 30.466 1.00 0.00 C ATOM 170 CD1 PHE A 12 25.139 22.149 31.553 1.00 0.00 C ATOM 171 CD2 PHE A 12 25.819 22.415 29.236 1.00 0.00 C ATOM 172 CE1 PHE A 12 25.187 20.750 31.408 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.887 21.017 29.095 1.00 0.00 C ATOM 174 CZ PHE A 12 25.553 20.184 30.174 1.00 0.00 C ATOM 0 H PHE A 12 28.159 23.947 30.588 1.00 0.00 H new ATOM 0 HA PHE A 12 26.456 26.308 30.984 1.00 0.00 H new ATOM 0 HB2 PHE A 12 24.516 24.737 31.267 1.00 0.00 H new ATOM 0 HB3 PHE A 12 25.077 24.913 29.616 1.00 0.00 H new ATOM 0 HD1 PHE A 12 24.866 22.580 32.505 1.00 0.00 H new ATOM 0 HD2 PHE A 12 26.055 23.051 28.396 1.00 0.00 H new ATOM 0 HE1 PHE A 12 24.943 20.111 32.244 1.00 0.00 H new ATOM 0 HE2 PHE A 12 26.197 20.584 28.155 1.00 0.00 H new ATOM 0 HZ PHE A 12 25.577 19.111 30.057 1.00 0.00 H new ATOM 184 N LEU A 13 26.220 25.849 33.423 1.00 0.00 N ATOM 185 CA LEU A 13 26.257 25.787 34.888 1.00 0.00 C ATOM 186 C LEU A 13 24.846 25.539 35.438 1.00 0.00 C ATOM 187 O LEU A 13 24.549 24.435 35.903 1.00 0.00 O ATOM 188 CB LEU A 13 26.842 27.111 35.426 1.00 0.00 C ATOM 189 CG LEU A 13 28.319 27.362 35.069 1.00 0.00 C ATOM 190 CD1 LEU A 13 28.669 28.828 35.336 1.00 0.00 C ATOM 191 CD2 LEU A 13 29.259 26.482 35.899 1.00 0.00 C ATOM 0 H LEU A 13 25.666 26.633 33.077 1.00 0.00 H new ATOM 0 HA LEU A 13 26.890 24.962 35.215 1.00 0.00 H new ATOM 0 HB2 LEU A 13 26.245 27.938 35.041 1.00 0.00 H new ATOM 0 HB3 LEU A 13 26.739 27.122 36.511 1.00 0.00 H new ATOM 0 HG LEU A 13 28.449 27.117 34.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 29.714 29.004 35.083 1.00 0.00 H new ATOM 0 HD12 LEU A 13 28.035 29.471 34.726 1.00 0.00 H new ATOM 0 HD13 LEU A 13 28.508 29.054 36.390 1.00 0.00 H new ATOM 0 HD21 LEU A 13 30.292 26.688 35.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 29.120 26.699 36.958 1.00 0.00 H new ATOM 0 HD23 LEU A 13 29.034 25.432 35.712 1.00 0.00 H new ATOM 203 N PHE A 14 23.966 26.532 35.296 1.00 0.00 N ATOM 204 CA PHE A 14 22.567 26.490 35.715 1.00 0.00 C ATOM 205 C PHE A 14 21.641 25.907 34.636 1.00 0.00 C ATOM 206 O PHE A 14 22.005 25.786 33.461 1.00 0.00 O ATOM 207 CB PHE A 14 22.129 27.911 36.108 1.00 0.00 C ATOM 208 CG PHE A 14 22.252 28.950 35.006 1.00 0.00 C ATOM 209 CD1 PHE A 14 21.283 29.026 33.986 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.337 29.845 34.999 1.00 0.00 C ATOM 211 CE1 PHE A 14 21.401 29.979 32.960 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.455 30.804 33.977 1.00 0.00 C ATOM 213 CZ PHE A 14 22.492 30.865 32.954 1.00 0.00 C ATOM 0 H PHE A 14 24.221 27.422 34.869 1.00 0.00 H new ATOM 0 HA PHE A 14 22.485 25.821 36.571 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.091 27.876 36.439 1.00 0.00 H new ATOM 0 HB3 PHE A 14 22.725 28.236 36.961 1.00 0.00 H new ATOM 0 HD1 PHE A 14 20.443 28.347 33.993 1.00 0.00 H new ATOM 0 HD2 PHE A 14 24.081 29.796 35.780 1.00 0.00 H new ATOM 0 HE1 PHE A 14 20.656 30.030 32.179 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.286 31.494 33.978 1.00 0.00 H new ATOM 0 HZ PHE A 14 22.591 31.593 32.163 1.00 0.00 H new ATOM 223 N GLY A 15 20.419 25.567 35.035 1.00 0.00 N ATOM 224 CA GLY A 15 19.324 25.112 34.175 1.00 0.00 C ATOM 225 C GLY A 15 18.556 23.971 34.840 1.00 0.00 C ATOM 226 O GLY A 15 19.169 22.992 35.282 1.00 0.00 O ATOM 0 H GLY A 15 20.149 25.602 36.018 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.647 25.941 33.969 1.00 0.00 H new ATOM 0 HA3 GLY A 15 19.722 24.780 33.216 1.00 0.00 H new ATOM 230 N LYS A 16 17.224 24.082 34.934 1.00 0.00 N ATOM 231 CA LYS A 16 16.361 23.050 35.543 1.00 0.00 C ATOM 232 C LYS A 16 16.457 21.693 34.801 1.00 0.00 C ATOM 233 O LYS A 16 16.802 21.674 33.613 1.00 0.00 O ATOM 234 CB LYS A 16 14.904 23.553 35.595 1.00 0.00 C ATOM 235 CG LYS A 16 14.556 24.426 36.816 1.00 0.00 C ATOM 236 CD LYS A 16 14.892 25.917 36.672 1.00 0.00 C ATOM 237 CE LYS A 16 14.409 26.663 37.921 1.00 0.00 C ATOM 238 NZ LYS A 16 14.428 28.132 37.745 1.00 0.00 N ATOM 0 H LYS A 16 16.709 24.892 34.590 1.00 0.00 H new ATOM 0 HA LYS A 16 16.714 22.873 36.559 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.701 24.125 34.690 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.238 22.690 35.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.490 24.329 37.020 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.084 24.034 37.685 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.967 26.050 36.547 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.414 26.326 35.782 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.396 26.342 38.163 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.040 26.393 38.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.093 28.590 38.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.399 28.445 37.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.806 28.395 36.954 1.00 0.00 H new