USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 1 THR N :NH3+ 156:sc= 0.391 (180deg=0.277) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.146 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.027 -0.494 -2.806 1.00 0.00 N ATOM 2 CA THR A 1 -7.911 0.323 -2.362 1.00 0.00 C ATOM 3 C THR A 1 -6.707 -0.559 -2.021 1.00 0.00 C ATOM 4 O THR A 1 -6.737 -1.768 -2.242 1.00 0.00 O ATOM 5 CB THR A 1 -8.389 1.178 -1.187 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.645 1.694 -1.620 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.526 2.425 -0.981 1.00 0.00 C ATOM 0 H1 THR A 1 -9.918 0.019 -2.647 1.00 0.00 H new ATOM 0 H2 THR A 1 -8.923 -0.702 -3.820 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.040 -1.385 -2.270 1.00 0.00 H new ATOM 0 HA THR A 1 -7.571 0.992 -3.153 1.00 0.00 H new ATOM 0 HB THR A 1 -8.384 0.578 -0.277 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.027 2.259 -0.916 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.908 2.996 -0.135 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.497 2.126 -0.782 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.557 3.042 -1.879 1.00 0.00 H new ATOM 15 N TRP A 2 -5.677 0.083 -1.490 1.00 0.00 N ATOM 16 CA TRP A 2 -4.465 -0.628 -1.116 1.00 0.00 C ATOM 17 C TRP A 2 -3.779 0.162 0.000 1.00 0.00 C ATOM 18 O TRP A 2 -3.729 1.390 -0.043 1.00 0.00 O ATOM 19 CB TRP A 2 -3.563 -0.850 -2.332 1.00 0.00 C ATOM 20 CG TRP A 2 -3.749 -2.213 -3.004 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.695 -2.578 -3.880 1.00 0.00 C ATOM 22 CD2 TRP A 2 -2.926 -3.383 -2.816 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.542 -3.894 -4.270 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.432 -4.398 -3.603 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.792 -3.578 -2.009 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -2.868 -5.678 -3.659 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.239 -4.862 -2.077 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.736 -5.895 -2.864 1.00 0.00 C ATOM 0 H TRP A 2 -5.656 1.087 -1.310 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.702 -1.624 -0.743 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.757 -0.066 -3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.523 -0.747 -2.024 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.478 -1.925 -4.236 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.134 -4.402 -4.927 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.380 -2.798 -1.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.284 -6.456 -4.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.365 -5.065 -1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.251 -6.860 -2.862 1.00 0.00 H new ATOM 39 N LEU A 3 -3.265 -0.576 0.974 1.00 0.00 N ATOM 40 CA LEU A 3 -2.585 0.040 2.100 1.00 0.00 C ATOM 41 C LEU A 3 -1.077 0.046 1.837 1.00 0.00 C ATOM 42 O LEU A 3 -0.311 -0.676 2.468 1.00 0.00 O ATOM 43 CB LEU A 3 -2.978 -0.650 3.407 1.00 0.00 C ATOM 44 CG LEU A 3 -3.699 0.223 4.436 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.376 -0.637 5.505 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.745 1.252 5.046 1.00 0.00 C ATOM 0 H LEU A 3 -3.306 -1.595 1.006 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.895 1.079 2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.618 -1.499 3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.076 -1.051 3.869 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.485 0.778 3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.881 0.008 6.224 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.105 -1.296 5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.625 -1.236 6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.282 1.860 5.774 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.922 0.737 5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.350 1.894 4.258 1.00 0.00 H new ATOM 115 N ARG A 7 7.842 0.203 1.646 1.00 0.00 N ATOM 116 CA ARG A 7 8.141 -0.911 0.761 1.00 0.00 C ATOM 117 C ARG A 7 7.102 -2.020 0.936 1.00 0.00 C ATOM 118 O ARG A 7 7.285 -3.130 0.438 1.00 0.00 O ATOM 119 CB ARG A 7 9.534 -1.477 1.041 1.00 0.00 C ATOM 120 CG ARG A 7 10.461 -1.269 -0.159 1.00 0.00 C ATOM 121 CD ARG A 7 11.630 -2.255 -0.125 1.00 0.00 C ATOM 122 NE ARG A 7 12.822 -1.650 -0.760 1.00 0.00 N ATOM 123 CZ ARG A 7 12.960 -1.472 -2.081 1.00 0.00 C ATOM 124 NH1 ARG A 7 11.982 -1.852 -2.914 1.00 0.00 N ATOM 125 NH2 ARG A 7 14.077 -0.913 -2.568 1.00 0.00 N ATOM 0 HA ARG A 7 8.112 -0.539 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.957 -0.992 1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.460 -2.541 1.268 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.899 -1.397 -1.084 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.842 -0.248 -0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.856 -2.528 0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.357 -3.173 -0.645 1.00 0.00 H new ATOM 0 HE ARG A 7 13.586 -1.350 -0.155 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.132 -2.277 -2.543 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.087 -1.716 -3.919 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.821 -0.624 -1.933 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.183 -0.777 -3.573 1.00 0.00 H new ATOM 139 N TRP A 8 6.035 -1.682 1.645 1.00 0.00 N ATOM 140 CA TRP A 8 4.967 -2.636 1.891 1.00 0.00 C ATOM 141 C TRP A 8 3.719 -2.150 1.152 1.00 0.00 C ATOM 142 O TRP A 8 3.711 -1.077 0.555 1.00 0.00 O ATOM 143 CB TRP A 8 4.737 -2.827 3.392 1.00 0.00 C ATOM 144 CG TRP A 8 3.895 -4.055 3.741 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.245 -5.346 3.657 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.540 -4.056 4.237 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.219 -6.176 4.061 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.150 -5.367 4.426 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.673 -2.986 4.519 1.00 0.00 C ATOM 150 CZ2 TRP A 8 0.884 -5.728 4.901 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.411 -3.364 4.994 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.003 -4.679 5.189 1.00 0.00 C ATOM 0 H TRP A 8 5.887 -0.761 2.057 1.00 0.00 H new ATOM 0 HA TRP A 8 5.235 -3.621 1.510 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.703 -2.908 3.890 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.247 -1.938 3.790 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.209 -5.693 3.316 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.241 -7.195 4.087 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.958 -1.954 4.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.602 -6.761 5.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.295 -2.580 5.225 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.989 -4.890 5.561 1.00 0.00 H new ATOM 198 N ALA A 11 -3.840 -5.244 0.394 1.00 0.00 N ATOM 199 CA ALA A 11 -4.989 -4.944 -0.444 1.00 0.00 C ATOM 200 C ALA A 11 -6.260 -4.989 0.407 1.00 0.00 C ATOM 201 O ALA A 11 -6.568 -6.010 1.017 1.00 0.00 O ATOM 202 CB ALA A 11 -5.037 -5.927 -1.616 1.00 0.00 C ATOM 0 HA ALA A 11 -4.907 -3.941 -0.863 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.899 -5.702 -2.244 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.124 -5.836 -2.205 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.122 -6.944 -1.234 1.00 0.00 H new ATOM 208 N LYS A 12 -6.964 -3.865 0.420 1.00 0.00 N ATOM 209 CA LYS A 12 -8.195 -3.763 1.186 1.00 0.00 C ATOM 210 C LYS A 12 -9.306 -3.217 0.287 1.00 0.00 C ATOM 211 O LYS A 12 -9.408 -2.032 -0.031 1.00 0.00 O ATOM 212 CB LYS A 12 -7.969 -2.938 2.455 1.00 0.00 C ATOM 213 CG LYS A 12 -6.846 -1.919 2.253 1.00 0.00 C ATOM 214 CD LYS A 12 -7.007 -0.731 3.205 1.00 0.00 C ATOM 215 CE LYS A 12 -8.224 0.114 2.826 1.00 0.00 C ATOM 216 NZ LYS A 12 -8.174 1.428 3.505 1.00 0.00 N ATOM 0 H LYS A 12 -6.705 -3.019 -0.087 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.515 -4.748 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.890 -2.421 2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.719 -3.600 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.881 -2.397 2.422 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.851 -1.567 1.222 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.115 -1.092 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.109 -0.114 3.178 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.253 0.257 1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.139 -0.410 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.007 1.989 3.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.169 1.286 4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.310 1.933 3.221 1.00 0.00 H new