USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, 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 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.17) USER MOD Single : A 12 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.297) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 45 N LEU A 6 1.212 5.075 -8.088 1.00 0.00 N ATOM 46 CA LEU A 6 0.832 3.790 -7.515 1.00 0.00 C ATOM 47 C LEU A 6 0.919 2.667 -8.556 1.00 0.00 C ATOM 48 O LEU A 6 1.116 1.511 -8.192 1.00 0.00 O ATOM 49 CB LEU A 6 -0.587 3.916 -6.938 1.00 0.00 C ATOM 50 CG LEU A 6 -1.073 2.677 -6.166 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.200 2.380 -4.939 1.00 0.00 C ATOM 52 CD2 LEU A 6 -2.516 2.910 -5.710 1.00 0.00 C ATOM 0 HA LEU A 6 1.526 3.525 -6.717 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.620 4.779 -6.273 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.281 4.116 -7.754 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.008 1.819 -6.835 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.582 1.497 -4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.826 2.199 -5.258 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.224 3.233 -4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.870 2.037 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.556 3.786 -5.063 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.151 3.073 -6.581 1.00 0.00 H new ATOM 64 N GLN A 7 0.741 3.006 -9.841 1.00 0.00 N ATOM 65 CA GLN A 7 0.576 2.070 -10.948 1.00 0.00 C ATOM 66 C GLN A 7 1.611 0.943 -10.962 1.00 0.00 C ATOM 67 O GLN A 7 1.229 -0.223 -11.011 1.00 0.00 O ATOM 68 CB GLN A 7 0.584 2.828 -12.285 1.00 0.00 C ATOM 69 CG GLN A 7 -0.525 3.886 -12.395 1.00 0.00 C ATOM 70 CD GLN A 7 -1.901 3.310 -12.071 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.526 3.716 -11.093 1.00 0.00 O ATOM 72 NE2 GLN A 7 -2.347 2.338 -12.875 1.00 0.00 N ATOM 0 H GLN A 7 0.708 3.980 -10.143 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.390 1.586 -10.802 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.552 3.313 -12.413 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.475 2.113 -13.100 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.308 4.710 -11.715 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.533 4.299 -13.404 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.787 2.040 -13.674 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.247 1.895 -12.689 1.00 0.00 H new ATOM 80 N TRP A 8 2.905 1.282 -10.921 1.00 0.00 N ATOM 81 CA TRP A 8 3.993 0.307 -10.914 1.00 0.00 C ATOM 82 C TRP A 8 3.837 -0.693 -9.759 1.00 0.00 C ATOM 83 O TRP A 8 4.057 -1.889 -9.934 1.00 0.00 O ATOM 84 CB TRP A 8 5.340 1.043 -10.829 1.00 0.00 C ATOM 85 CG TRP A 8 5.614 1.710 -9.515 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.176 2.934 -9.153 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.249 1.148 -8.327 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.470 3.163 -7.826 1.00 0.00 N ATOM 89 CE2 TRP A 8 6.112 2.082 -7.260 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.877 -0.081 -8.027 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.556 1.805 -5.958 1.00 0.00 C ATOM 92 CZ3 TRP A 8 7.339 -0.364 -6.728 1.00 0.00 C ATOM 93 CH2 TRP A 8 7.177 0.574 -5.694 1.00 0.00 C ATOM 0 H TRP A 8 3.225 2.250 -10.892 1.00 0.00 H new ATOM 0 HA TRP A 8 3.958 -0.265 -11.841 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.140 0.331 -11.032 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.376 1.796 -11.616 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.670 3.630 -9.806 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.242 4.023 -7.326 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.005 -0.816 -8.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.422 2.530 -5.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.821 -1.309 -6.524 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.530 0.348 -4.698 1.00 0.00 H new ATOM 104 N LEU A 9 3.456 -0.183 -8.582 1.00 0.00 N ATOM 105 CA LEU A 9 3.331 -0.928 -7.340 1.00 0.00 C ATOM 106 C LEU A 9 2.191 -1.937 -7.480 1.00 0.00 C ATOM 107 O LEU A 9 2.387 -3.134 -7.276 1.00 0.00 O ATOM 108 CB LEU A 9 3.099 0.081 -6.198 1.00 0.00 C ATOM 109 CG LEU A 9 3.633 -0.357 -4.827 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.597 0.833 -3.862 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.793 -1.487 -4.235 1.00 0.00 C ATOM 0 H LEU A 9 3.218 0.803 -8.473 1.00 0.00 H new ATOM 0 HA LEU A 9 4.234 -1.493 -7.111 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.568 1.027 -6.468 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.029 0.269 -6.111 1.00 0.00 H new ATOM 0 HG LEU A 9 4.654 -0.714 -4.965 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.976 0.523 -2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.219 1.638 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.571 1.185 -3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.199 -1.772 -3.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.764 -1.150 -4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.816 -2.347 -4.905 1.00 0.00 H new ATOM 123 N ALA A 10 1.009 -1.440 -7.864 1.00 0.00 N ATOM 124 CA ALA A 10 -0.194 -2.235 -8.047 1.00 0.00 C ATOM 125 C ALA A 10 -0.005 -3.310 -9.113 1.00 0.00 C ATOM 126 O ALA A 10 -0.358 -4.465 -8.885 1.00 0.00 O ATOM 127 CB ALA A 10 -1.365 -1.317 -8.404 1.00 0.00 C ATOM 0 H ALA A 10 0.868 -0.449 -8.059 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.410 -2.749 -7.110 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.267 -1.914 -8.541 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.524 -0.600 -7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.140 -0.782 -9.327 1.00 0.00 H new ATOM 133 N GLU A 11 0.551 -2.930 -10.269 1.00 0.00 N ATOM 134 CA GLU A 11 0.801 -3.824 -11.388 1.00 0.00 C ATOM 135 C GLU A 11 1.614 -5.043 -10.944 1.00 0.00 C ATOM 136 O GLU A 11 1.277 -6.170 -11.298 1.00 0.00 O ATOM 137 CB GLU A 11 1.498 -3.047 -12.512 1.00 0.00 C ATOM 138 CG GLU A 11 1.646 -3.889 -13.784 1.00 0.00 C ATOM 139 CD GLU A 11 2.263 -3.069 -14.913 1.00 0.00 C ATOM 140 OE1 GLU A 11 3.491 -2.844 -14.845 1.00 0.00 O ATOM 141 OE2 GLU A 11 1.497 -2.677 -15.820 1.00 0.00 O ATOM 0 H GLU A 11 0.843 -1.970 -10.449 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.147 -4.203 -11.769 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.928 -2.146 -12.738 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.483 -2.725 -12.174 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.270 -4.759 -13.578 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.670 -4.263 -14.093 1.00 0.00 H new ATOM 148 N LYS A 12 2.671 -4.818 -10.157 1.00 0.00 N ATOM 149 CA LYS A 12 3.526 -5.886 -9.667 1.00 0.00 C ATOM 150 C LYS A 12 2.824 -6.715 -8.589 1.00 0.00 C ATOM 151 O LYS A 12 2.630 -7.916 -8.767 1.00 0.00 O ATOM 152 CB LYS A 12 4.834 -5.299 -9.123 1.00 0.00 C ATOM 153 CG LYS A 12 5.702 -4.725 -10.247 1.00 0.00 C ATOM 154 CD LYS A 12 6.904 -3.995 -9.638 1.00 0.00 C ATOM 155 CE LYS A 12 7.799 -3.375 -10.716 1.00 0.00 C ATOM 156 NZ LYS A 12 7.087 -2.347 -11.493 1.00 0.00 N ATOM 0 H LYS A 12 2.952 -3.888 -9.846 1.00 0.00 H new ATOM 0 HA LYS A 12 3.750 -6.551 -10.501 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.609 -4.516 -8.399 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.389 -6.073 -8.593 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.043 -5.526 -10.903 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.117 -4.038 -10.859 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.552 -3.214 -8.965 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.488 -4.693 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.678 -2.933 -10.248 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.154 -4.157 -11.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.777 -1.716 -11.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.503 -2.805 -12.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.477 -1.793 -10.859 1.00 0.00 H new ATOM 170 N TYR A 13 2.476 -6.083 -7.463 1.00 0.00 N ATOM 171 CA TYR A 13 2.025 -6.785 -6.268 1.00 0.00 C ATOM 172 C TYR A 13 0.551 -7.183 -6.342 1.00 0.00 C ATOM 173 O TYR A 13 0.231 -8.365 -6.228 1.00 0.00 O ATOM 174 CB TYR A 13 2.300 -5.933 -5.019 1.00 0.00 C ATOM 175 CG TYR A 13 3.740 -5.520 -4.747 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.829 -6.043 -5.477 1.00 0.00 C ATOM 177 CD2 TYR A 13 3.984 -4.581 -3.729 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.126 -5.548 -5.261 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.280 -4.081 -3.517 1.00 0.00 C ATOM 180 CZ TYR A 13 6.350 -4.553 -4.295 1.00 0.00 C ATOM 181 OH TYR A 13 7.603 -4.048 -4.104 1.00 0.00 O ATOM 0 H TYR A 13 2.501 -5.069 -7.360 1.00 0.00 H new ATOM 0 HA TYR A 13 2.594 -7.712 -6.202 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.699 -5.026 -5.093 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.940 -6.485 -4.151 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.665 -6.825 -6.203 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.170 -4.242 -3.106 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.953 -5.933 -5.839 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.453 -3.334 -2.756 1.00 0.00 H new ATOM 0 HH TYR A 13 7.578 -3.368 -3.399 1.00 0.00 H new ATOM 191 N PHE A 14 -0.347 -6.202 -6.485 1.00 0.00 N ATOM 192 CA PHE A 14 -1.782 -6.423 -6.346 1.00 0.00 C ATOM 193 C PHE A 14 -2.319 -7.253 -7.514 1.00 0.00 C ATOM 194 O PHE A 14 -3.075 -8.199 -7.302 1.00 0.00 O ATOM 195 CB PHE A 14 -2.532 -5.086 -6.231 1.00 0.00 C ATOM 196 CG PHE A 14 -2.039 -4.082 -5.197 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.211 -4.465 -4.121 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.391 -2.726 -5.345 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.667 -3.490 -3.266 1.00 0.00 C ATOM 200 CE2 PHE A 14 -1.831 -1.750 -4.503 1.00 0.00 C ATOM 201 CZ PHE A 14 -0.970 -2.132 -3.461 1.00 0.00 C ATOM 0 H PHE A 14 -0.096 -5.237 -6.700 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.952 -6.984 -5.427 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.505 -4.602 -7.207 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.577 -5.306 -6.013 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.994 -5.510 -3.953 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.095 -2.435 -6.110 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.015 -3.786 -2.458 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.063 -0.706 -4.657 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.542 -1.383 -2.811 1.00 0.00 H new ATOM 211 N GLN A 15 -1.928 -6.892 -8.741 1.00 0.00 N ATOM 212 CA GLN A 15 -2.341 -7.570 -9.959 1.00 0.00 C ATOM 213 C GLN A 15 -1.439 -8.783 -10.194 1.00 0.00 C ATOM 214 O GLN A 15 -1.917 -9.914 -10.235 1.00 0.00 O ATOM 215 CB GLN A 15 -2.298 -6.592 -11.141 1.00 0.00 C ATOM 216 CG GLN A 15 -3.220 -5.385 -10.918 1.00 0.00 C ATOM 217 CD GLN A 15 -3.145 -4.373 -12.060 1.00 0.00 C ATOM 218 OE1 GLN A 15 -2.467 -4.599 -13.061 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.846 -3.245 -11.895 1.00 0.00 N ATOM 0 H GLN A 15 -1.303 -6.104 -8.911 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.367 -7.924 -9.861 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.275 -6.245 -11.289 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.593 -7.111 -12.053 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.248 -5.732 -10.811 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.950 -4.894 -9.983 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.394 -3.104 -11.046 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.833 -2.526 -12.618 1.00 0.00 H new