USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 174:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 2.867 -2.985 -1.342 1.00 50.23 N ATOM 18 CA ALA A 2 3.619 -4.138 -0.865 1.00 64.42 C ATOM 19 C ALA A 2 3.475 -5.320 -1.818 1.00 63.21 C ATOM 20 O ALA A 2 2.760 -6.280 -1.528 1.00 42.45 O ATOM 21 CB ALA A 2 3.161 -4.526 0.533 1.00 71.22 C ATOM 0 HA ALA A 2 4.673 -3.862 -0.826 1.00 64.42 H new ATOM 0 HB1 ALA A 2 3.732 -5.389 0.876 1.00 71.22 H new ATOM 0 HB2 ALA A 2 3.322 -3.690 1.214 1.00 71.22 H new ATOM 0 HB3 ALA A 2 2.101 -4.777 0.512 1.00 71.22 H new ATOM 27 N ARG A 3 4.158 -5.244 -2.956 1.00 2.23 N ATOM 28 CA ARG A 3 4.104 -6.307 -3.952 1.00 42.20 C ATOM 29 C ARG A 3 5.332 -7.207 -3.853 1.00 61.34 C ATOM 30 O ARG A 3 5.342 -8.320 -4.378 1.00 44.13 O ATOM 31 CB ARG A 3 4.006 -5.712 -5.358 1.00 60.32 C ATOM 32 CG ARG A 3 5.357 -5.440 -6.000 1.00 73.41 C ATOM 33 CD ARG A 3 5.316 -4.201 -6.880 1.00 11.42 C ATOM 34 NE ARG A 3 6.654 -3.750 -7.253 1.00 70.33 N ATOM 35 CZ ARG A 3 7.472 -3.111 -6.425 1.00 22.12 C ATOM 36 NH1 ARG A 3 7.091 -2.849 -5.182 1.00 51.14 N ATOM 37 NH2 ARG A 3 8.675 -2.733 -6.839 1.00 30.24 N ATOM 0 H ARG A 3 4.755 -4.457 -3.211 1.00 2.23 H new ATOM 0 HA ARG A 3 3.217 -6.910 -3.757 1.00 42.20 H new ATOM 0 HB2 ARG A 3 3.442 -6.395 -5.994 1.00 60.32 H new ATOM 0 HB3 ARG A 3 3.442 -4.781 -5.311 1.00 60.32 H new ATOM 0 HG2 ARG A 3 6.111 -5.311 -5.223 1.00 73.41 H new ATOM 0 HG3 ARG A 3 5.658 -6.301 -6.596 1.00 73.41 H new ATOM 0 HD2 ARG A 3 4.741 -4.415 -7.781 1.00 11.42 H new ATOM 0 HD3 ARG A 3 4.797 -3.400 -6.354 1.00 11.42 H new ATOM 0 HE ARG A 3 6.978 -3.936 -8.202 1.00 70.33 H new ATOM 0 HH11 ARG A 3 6.168 -3.139 -4.860 1.00 51.14 H new ATOM 0 HH12 ARG A 3 7.721 -2.358 -4.548 1.00 51.14 H new ATOM 0 HH21 ARG A 3 8.972 -2.933 -7.794 1.00 30.24 H new ATOM 0 HH22 ARG A 3 9.303 -2.242 -6.202 1.00 30.24 H new ATOM 51 N GLY A 4 6.367 -6.717 -3.177 1.00 34.01 N ATOM 52 CA GLY A 4 7.585 -7.490 -3.022 1.00 42.35 C ATOM 53 C GLY A 4 7.330 -8.862 -2.432 1.00 64.53 C ATOM 54 O GLY A 4 8.205 -9.728 -2.458 1.00 71.42 O ATOM 0 H GLY A 4 6.383 -5.798 -2.734 1.00 34.01 H new ATOM 0 HA2 GLY A 4 8.068 -7.600 -3.993 1.00 42.35 H new ATOM 0 HA3 GLY A 4 8.278 -6.945 -2.381 1.00 42.35 H new ATOM 58 N TRP A 5 6.131 -9.061 -1.898 1.00 21.32 N ATOM 59 CA TRP A 5 5.765 -10.339 -1.297 1.00 13.44 C ATOM 60 C TRP A 5 6.265 -11.503 -2.145 1.00 13.23 C ATOM 61 O TRP A 5 7.253 -12.154 -1.803 1.00 55.44 O ATOM 62 CB TRP A 5 4.247 -10.429 -1.128 1.00 22.54 C ATOM 63 CG TRP A 5 3.718 -9.552 -0.034 1.00 53.21 C ATOM 64 CD1 TRP A 5 3.844 -8.195 0.062 1.00 62.33 C ATOM 65 CD2 TRP A 5 2.980 -9.970 1.119 1.00 30.43 C ATOM 66 NE1 TRP A 5 3.229 -7.745 1.205 1.00 25.53 N ATOM 67 CE2 TRP A 5 2.691 -8.815 1.871 1.00 51.30 C ATOM 68 CE3 TRP A 5 2.534 -11.208 1.589 1.00 34.42 C ATOM 69 CZ2 TRP A 5 1.978 -8.863 3.066 1.00 75.33 C ATOM 70 CZ3 TRP A 5 1.826 -11.255 2.775 1.00 10.02 C ATOM 71 CH2 TRP A 5 1.553 -10.089 3.502 1.00 12.32 C ATOM 0 H TRP A 5 5.396 -8.355 -1.869 1.00 21.32 H new ATOM 0 HA TRP A 5 6.237 -10.400 -0.317 1.00 13.44 H new ATOM 0 HB2 TRP A 5 3.767 -10.155 -2.068 1.00 22.54 H new ATOM 0 HB3 TRP A 5 3.973 -11.463 -0.920 1.00 22.54 H new ATOM 0 HD1 TRP A 5 4.353 -7.568 -0.655 1.00 62.33 H new ATOM 0 HE1 TRP A 5 3.181 -6.772 1.509 1.00 25.53 H new ATOM 0 HE3 TRP A 5 2.739 -12.112 1.035 1.00 34.42 H new ATOM 0 HZ2 TRP A 5 1.768 -7.965 3.629 1.00 75.33 H new ATOM 0 HZ3 TRP A 5 1.477 -12.207 3.148 1.00 10.02 H new ATOM 0 HH2 TRP A 5 0.996 -10.159 4.425 1.00 12.32 H new ATOM 82 N LYS A 6 5.577 -11.761 -3.252 1.00 42.41 N ATOM 83 CA LYS A 6 5.952 -12.846 -4.151 1.00 1.22 C ATOM 84 C LYS A 6 7.163 -12.460 -4.994 1.00 63.10 C ATOM 85 O LYS A 6 7.801 -13.315 -5.609 1.00 22.15 O ATOM 86 CB LYS A 6 4.778 -13.210 -5.062 1.00 52.53 C ATOM 87 CG LYS A 6 3.444 -13.274 -4.339 1.00 53.50 C ATOM 88 CD LYS A 6 3.504 -14.203 -3.138 1.00 43.23 C ATOM 89 CE LYS A 6 2.166 -14.272 -2.419 1.00 71.21 C ATOM 90 NZ LYS A 6 1.783 -15.674 -2.093 1.00 45.00 N ATOM 0 H LYS A 6 4.756 -11.233 -3.548 1.00 42.41 H new ATOM 0 HA LYS A 6 6.215 -13.712 -3.544 1.00 1.22 H new ATOM 0 HB2 LYS A 6 4.711 -12.476 -5.865 1.00 52.53 H new ATOM 0 HB3 LYS A 6 4.976 -14.175 -5.528 1.00 52.53 H new ATOM 0 HG2 LYS A 6 3.158 -12.274 -4.013 1.00 53.50 H new ATOM 0 HG3 LYS A 6 2.672 -13.618 -5.028 1.00 53.50 H new ATOM 0 HD2 LYS A 6 3.795 -15.202 -3.463 1.00 43.23 H new ATOM 0 HD3 LYS A 6 4.272 -13.856 -2.447 1.00 43.23 H new ATOM 0 HE2 LYS A 6 2.216 -13.687 -1.501 1.00 71.21 H new ATOM 0 HE3 LYS A 6 1.395 -13.821 -3.043 1.00 71.21 H new ATOM 0 HZ1 LYS A 6 0.865 -15.678 -1.604 1.00 45.00 H new ATOM 0 HZ2 LYS A 6 1.710 -16.227 -2.971 1.00 45.00 H new ATOM 0 HZ3 LYS A 6 2.506 -16.097 -1.477 1.00 45.00 H new ATOM 104 N ARG A 7 7.475 -11.168 -5.017 1.00 61.45 N ATOM 105 CA ARG A 7 8.610 -10.670 -5.785 1.00 61.31 C ATOM 106 C ARG A 7 9.926 -11.008 -5.091 1.00 22.12 C ATOM 107 O ARG A 7 10.614 -11.957 -5.467 1.00 72.55 O ATOM 108 CB ARG A 7 8.497 -9.157 -5.979 1.00 22.01 C ATOM 109 CG ARG A 7 8.430 -8.733 -7.437 1.00 24.10 C ATOM 110 CD ARG A 7 7.711 -7.403 -7.598 1.00 72.10 C ATOM 111 NE ARG A 7 8.209 -6.646 -8.743 1.00 63.23 N ATOM 112 CZ ARG A 7 7.925 -6.950 -10.005 1.00 12.32 C ATOM 113 NH1 ARG A 7 7.149 -7.989 -10.281 1.00 50.34 N ATOM 114 NH2 ARG A 7 8.416 -6.213 -10.993 1.00 3.22 N ATOM 0 H ARG A 7 6.958 -10.448 -4.513 1.00 61.45 H new ATOM 0 HA ARG A 7 8.598 -11.156 -6.760 1.00 61.31 H new ATOM 0 HB2 ARG A 7 7.606 -8.799 -5.464 1.00 22.01 H new ATOM 0 HB3 ARG A 7 9.353 -8.674 -5.508 1.00 22.01 H new ATOM 0 HG2 ARG A 7 9.439 -8.653 -7.841 1.00 24.10 H new ATOM 0 HG3 ARG A 7 7.915 -9.499 -8.016 1.00 24.10 H new ATOM 0 HD2 ARG A 7 6.642 -7.581 -7.718 1.00 72.10 H new ATOM 0 HD3 ARG A 7 7.835 -6.812 -6.691 1.00 72.10 H new ATOM 0 HE ARG A 7 8.808 -5.840 -8.564 1.00 63.23 H new ATOM 0 HH11 ARG A 7 6.769 -8.557 -9.524 1.00 50.34 H new ATOM 0 HH12 ARG A 7 6.932 -8.220 -11.250 1.00 50.34 H new ATOM 0 HH21 ARG A 7 9.012 -5.412 -10.784 1.00 3.22 H new ATOM 0 HH22 ARG A 7 8.197 -6.447 -11.961 1.00 3.22 H new ATOM 128 N LYS A 8 10.272 -10.224 -4.075 1.00 74.31 N ATOM 129 CA LYS A 8 11.504 -10.439 -3.327 1.00 23.43 C ATOM 130 C LYS A 8 11.253 -11.317 -2.105 1.00 20.31 C ATOM 131 O LYS A 8 11.591 -12.501 -2.100 1.00 24.54 O ATOM 132 CB LYS A 8 12.101 -9.099 -2.891 1.00 61.20 C ATOM 133 CG LYS A 8 12.426 -8.173 -4.050 1.00 1.42 C ATOM 134 CD LYS A 8 12.854 -6.799 -3.562 1.00 50.40 C ATOM 135 CE LYS A 8 13.732 -6.093 -4.584 1.00 23.02 C ATOM 136 NZ LYS A 8 12.930 -5.270 -5.531 1.00 10.24 N ATOM 0 H LYS A 8 9.715 -9.433 -3.751 1.00 74.31 H new ATOM 0 HA LYS A 8 12.211 -10.950 -3.980 1.00 23.43 H new ATOM 0 HB2 LYS A 8 11.400 -8.599 -2.223 1.00 61.20 H new ATOM 0 HB3 LYS A 8 13.010 -9.285 -2.319 1.00 61.20 H new ATOM 0 HG2 LYS A 8 13.221 -8.610 -4.654 1.00 1.42 H new ATOM 0 HG3 LYS A 8 11.553 -8.075 -4.695 1.00 1.42 H new ATOM 0 HD2 LYS A 8 11.971 -6.193 -3.358 1.00 50.40 H new ATOM 0 HD3 LYS A 8 13.396 -6.898 -2.622 1.00 50.40 H new ATOM 0 HE2 LYS A 8 14.450 -5.456 -4.067 1.00 23.02 H new ATOM 0 HE3 LYS A 8 14.306 -6.833 -5.142 1.00 23.02 H new ATOM 0 HZ1 LYS A 8 13.565 -4.806 -6.211 1.00 10.24 H new ATOM 0 HZ2 LYS A 8 12.262 -5.881 -6.043 1.00 10.24 H new ATOM 0 HZ3 LYS A 8 12.402 -4.547 -5.001 1.00 10.24 H new ATOM 150 N CYS A 9 10.657 -10.730 -1.073 1.00 62.30 N ATOM 151 CA CYS A 9 10.360 -11.460 0.155 1.00 51.14 C ATOM 152 C CYS A 9 8.865 -11.430 0.457 1.00 42.35 C ATOM 153 O CYS A 9 8.231 -10.374 0.473 1.00 25.35 O ATOM 154 CB CYS A 9 11.142 -10.866 1.327 1.00 34.23 C ATOM 155 SG CYS A 9 12.606 -11.817 1.795 1.00 24.31 S ATOM 0 H CYS A 9 10.370 -9.751 -1.062 1.00 62.30 H new ATOM 0 HA CYS A 9 10.663 -12.498 0.015 1.00 51.14 H new ATOM 0 HB2 CYS A 9 11.448 -9.852 1.069 1.00 34.23 H new ATOM 0 HB3 CYS A 9 10.480 -10.790 2.190 1.00 34.23 H new ATOM 0 HG CYS A 9 13.269 -11.171 2.708 1.00 24.31 H new ATOM 161 N PRO A 10 8.286 -12.615 0.699 1.00 23.03 N ATOM 162 CA PRO A 10 6.859 -12.751 1.004 1.00 72.22 C ATOM 163 C PRO A 10 6.502 -12.186 2.374 1.00 11.22 C ATOM 164 O PRO A 10 5.330 -12.130 2.748 1.00 34.53 O ATOM 165 CB PRO A 10 6.633 -14.265 0.974 1.00 13.14 C ATOM 166 CG PRO A 10 7.966 -14.853 1.286 1.00 74.15 C ATOM 167 CD PRO A 10 8.981 -13.914 0.696 1.00 53.53 C ATOM 0 HA PRO A 10 6.237 -12.199 0.299 1.00 72.22 H new ATOM 0 HB2 PRO A 10 5.885 -14.568 1.707 1.00 13.14 H new ATOM 0 HB3 PRO A 10 6.274 -14.593 -0.002 1.00 13.14 H new ATOM 0 HG2 PRO A 10 8.106 -14.953 2.362 1.00 74.15 H new ATOM 0 HG3 PRO A 10 8.062 -15.851 0.858 1.00 74.15 H new ATOM 0 HD2 PRO A 10 9.894 -13.883 1.291 1.00 53.53 H new ATOM 0 HD3 PRO A 10 9.268 -14.214 -0.312 1.00 53.53 H new ATOM 175 N LEU A 11 7.519 -11.767 3.119 1.00 12.41 N ATOM 176 CA LEU A 11 7.312 -11.204 4.449 1.00 21.22 C ATOM 177 C LEU A 11 7.626 -9.712 4.464 1.00 12.41 C ATOM 178 O LEU A 11 7.697 -9.092 5.526 1.00 54.14 O ATOM 179 CB LEU A 11 8.186 -11.931 5.473 1.00 10.21 C ATOM 180 CG LEU A 11 9.545 -12.419 4.970 1.00 51.23 C ATOM 181 CD1 LEU A 11 10.587 -12.327 6.073 1.00 22.34 C ATOM 182 CD2 LEU A 11 9.440 -13.845 4.450 1.00 61.05 C ATOM 0 H LEU A 11 8.495 -11.806 2.825 1.00 12.41 H new ATOM 0 HA LEU A 11 6.263 -11.338 4.714 1.00 21.22 H new ATOM 0 HB2 LEU A 11 8.352 -11.263 6.318 1.00 10.21 H new ATOM 0 HB3 LEU A 11 7.631 -12.790 5.850 1.00 10.21 H new ATOM 0 HG LEU A 11 9.859 -11.776 4.148 1.00 51.23 H new ATOM 0 HD11 LEU A 11 11.548 -12.679 5.696 1.00 22.34 H new ATOM 0 HD12 LEU A 11 10.682 -11.291 6.398 1.00 22.34 H new ATOM 0 HD13 LEU A 11 10.280 -12.945 6.916 1.00 22.34 H new ATOM 0 HD21 LEU A 11 10.416 -14.176 4.096 1.00 61.05 H new ATOM 0 HD22 LEU A 11 9.103 -14.501 5.253 1.00 61.05 H new ATOM 0 HD23 LEU A 11 8.725 -13.881 3.628 1.00 61.05 H new ATOM 194 N PHE A 12 7.811 -9.139 3.279 1.00 31.31 N ATOM 195 CA PHE A 12 8.116 -7.719 3.155 1.00 14.45 C ATOM 196 C PHE A 12 6.844 -6.908 2.923 1.00 41.25 C ATOM 197 O PHE A 12 6.677 -6.281 1.877 1.00 3.34 O ATOM 198 CB PHE A 12 9.101 -7.485 2.008 1.00 15.51 C ATOM 199 CG PHE A 12 10.539 -7.506 2.439 1.00 22.42 C ATOM 200 CD1 PHE A 12 10.982 -8.428 3.374 1.00 21.01 C ATOM 201 CD2 PHE A 12 11.448 -6.605 1.910 1.00 45.21 C ATOM 202 CE1 PHE A 12 12.305 -8.451 3.773 1.00 64.12 C ATOM 203 CE2 PHE A 12 12.773 -6.623 2.304 1.00 31.43 C ATOM 204 CZ PHE A 12 13.202 -7.547 3.238 1.00 53.22 C ATOM 0 H PHE A 12 7.755 -9.637 2.391 1.00 31.31 H new ATOM 0 HA PHE A 12 8.572 -7.388 4.088 1.00 14.45 H new ATOM 0 HB2 PHE A 12 8.947 -8.249 1.246 1.00 15.51 H new ATOM 0 HB3 PHE A 12 8.883 -6.523 1.543 1.00 15.51 H new ATOM 0 HD1 PHE A 12 10.285 -9.137 3.796 1.00 21.01 H new ATOM 0 HD2 PHE A 12 11.118 -5.880 1.181 1.00 45.21 H new ATOM 0 HE1 PHE A 12 12.637 -9.175 4.502 1.00 64.12 H new ATOM 0 HE2 PHE A 12 13.472 -5.916 1.882 1.00 31.43 H new ATOM 0 HZ PHE A 12 14.236 -7.562 3.549 1.00 53.22 H new ATOM 214 N GLY A 13 5.949 -6.927 3.906 1.00 52.45 N ATOM 215 CA GLY A 13 4.703 -6.191 3.789 1.00 45.32 C ATOM 216 C GLY A 13 4.804 -4.788 4.354 1.00 13.11 C ATOM 217 O GLY A 13 3.792 -4.168 4.682 1.00 75.31 O ATOM 0 H GLY A 13 6.064 -7.439 4.781 1.00 52.45 H new ATOM 0 HA2 GLY A 13 4.414 -6.137 2.740 1.00 45.32 H new ATOM 0 HA3 GLY A 13 3.914 -6.733 4.310 1.00 45.32 H new ATOM 221 N LYS A 14 6.028 -4.285 4.471 1.00 40.22 N ATOM 222 CA LYS A 14 6.258 -2.946 5.001 1.00 64.31 C ATOM 223 C LYS A 14 6.921 -2.054 3.956 1.00 23.04 C ATOM 224 O LYS A 14 6.877 -0.828 4.055 1.00 61.54 O ATOM 225 CB LYS A 14 7.131 -3.016 6.256 1.00 45.31 C ATOM 226 CG LYS A 14 8.094 -4.191 6.263 1.00 13.11 C ATOM 227 CD LYS A 14 9.082 -4.109 5.112 1.00 23.21 C ATOM 228 CE LYS A 14 10.472 -4.559 5.538 1.00 53.52 C ATOM 229 NZ LYS A 14 11.540 -3.766 4.868 1.00 22.32 N ATOM 0 H LYS A 14 6.877 -4.785 4.206 1.00 40.22 H new ATOM 0 HA LYS A 14 5.292 -2.514 5.261 1.00 64.31 H new ATOM 0 HB2 LYS A 14 7.700 -2.090 6.345 1.00 45.31 H new ATOM 0 HB3 LYS A 14 6.487 -3.080 7.133 1.00 45.31 H new ATOM 0 HG2 LYS A 14 8.636 -4.213 7.208 1.00 13.11 H new ATOM 0 HG3 LYS A 14 7.533 -5.123 6.196 1.00 13.11 H new ATOM 0 HD2 LYS A 14 8.734 -4.731 4.287 1.00 23.21 H new ATOM 0 HD3 LYS A 14 9.127 -3.085 4.742 1.00 23.21 H new ATOM 0 HE2 LYS A 14 10.570 -4.461 6.619 1.00 53.52 H new ATOM 0 HE3 LYS A 14 10.601 -5.615 5.301 1.00 53.52 H new ATOM 0 HZ1 LYS A 14 12.472 -4.102 5.184 1.00 22.32 H new ATOM 0 HZ2 LYS A 14 11.462 -3.880 3.837 1.00 22.32 H new ATOM 0 HZ3 LYS A 14 11.433 -2.761 5.114 1.00 22.32 H new ATOM 243 N GLY A 15 7.535 -2.678 2.955 1.00 12.30 N ATOM 244 CA GLY A 15 8.197 -1.924 1.906 1.00 33.21 C ATOM 245 C GLY A 15 7.573 -2.156 0.544 1.00 2.21 C ATOM 246 O GLY A 15 6.839 -1.309 0.038 1.00 53.24 O ATOM 0 H GLY A 15 7.586 -3.691 2.852 1.00 12.30 H new ATOM 0 HA2 GLY A 15 8.156 -0.861 2.145 1.00 33.21 H new ATOM 0 HA3 GLY A 15 9.250 -2.202 1.872 1.00 33.21 H new ATOM 250 N GLY A 16 7.868 -3.307 -0.052 1.00 60.22 N ATOM 251 CA GLY A 16 7.324 -3.626 -1.359 1.00 64.23 C ATOM 252 C GLY A 16 8.396 -3.714 -2.427 1.00 64.53 C ATOM 253 O GLY A 16 8.498 -4.718 -3.132 1.00 64.42 O ATOM 0 H GLY A 16 8.474 -4.024 0.347 1.00 60.22 H new ATOM 0 HA2 GLY A 16 6.790 -4.575 -1.305 1.00 64.23 H new ATOM 0 HA3 GLY A 16 6.596 -2.866 -1.641 1.00 64.23 H new