USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 90 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 Set 1.1: A 1 TRP N :NH3+ 152:sc= 0.585 (180deg=0.312) USER MOD Set 1.2: A 14 CYS SG : rot 180:sc= -0.12 USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0297 (180deg=-0.239) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 13:sc= 0.739 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 6 N TRP A 1 2.329 1.803 -2.829 1.00 30.03 N ATOM 7 CA TRP A 1 1.895 2.769 -3.833 1.00 73.11 C ATOM 8 C TRP A 1 1.978 2.172 -5.234 1.00 52.10 C ATOM 9 O TRP A 1 2.189 0.969 -5.395 1.00 21.51 O ATOM 10 CB TRP A 1 2.750 4.035 -3.754 1.00 0.05 C ATOM 11 CG TRP A 1 2.978 4.512 -2.352 1.00 43.43 C ATOM 12 CD1 TRP A 1 2.028 4.717 -1.392 1.00 51.24 C ATOM 13 CD2 TRP A 1 4.235 4.843 -1.753 1.00 20.13 C ATOM 14 NE1 TRP A 1 2.620 5.158 -0.232 1.00 21.13 N ATOM 15 CE2 TRP A 1 3.973 5.242 -0.427 1.00 44.20 C ATOM 16 CE3 TRP A 1 5.556 4.841 -2.206 1.00 55.03 C ATOM 17 CZ2 TRP A 1 4.984 5.635 0.446 1.00 24.45 C ATOM 18 CZ3 TRP A 1 6.559 5.231 -1.339 1.00 51.41 C ATOM 19 CH2 TRP A 1 6.270 5.623 -0.025 1.00 34.22 C ATOM 0 H1 TRP A 1 2.716 2.308 -2.006 1.00 30.03 H new ATOM 0 H2 TRP A 1 1.518 1.224 -2.531 1.00 30.03 H new ATOM 0 H3 TRP A 1 3.063 1.187 -3.234 1.00 30.03 H new ATOM 0 HA TRP A 1 0.856 3.027 -3.629 1.00 73.11 H new ATOM 0 HB2 TRP A 1 3.714 3.844 -4.226 1.00 0.05 H new ATOM 0 HB3 TRP A 1 2.267 4.827 -4.325 1.00 0.05 H new ATOM 0 HD1 TRP A 1 0.968 4.556 -1.525 1.00 51.24 H new ATOM 0 HE1 TRP A 1 2.131 5.386 0.634 1.00 21.13 H new ATOM 0 HE3 TRP A 1 5.790 4.540 -3.216 1.00 55.03 H new ATOM 0 HZ2 TRP A 1 4.762 5.938 1.458 1.00 24.45 H new ATOM 0 HZ3 TRP A 1 7.584 5.234 -1.680 1.00 51.41 H new ATOM 0 HH2 TRP A 1 7.076 5.921 0.629 1.00 34.22 H new ATOM 30 N LYS A 2 1.810 3.019 -6.243 1.00 24.10 N ATOM 31 CA LYS A 2 1.866 2.575 -7.632 1.00 50.50 C ATOM 32 C LYS A 2 3.241 2.847 -8.234 1.00 32.35 C ATOM 33 O LYS A 2 3.922 3.798 -7.850 1.00 54.50 O ATOM 34 CB LYS A 2 0.788 3.279 -8.458 1.00 32.41 C ATOM 35 CG LYS A 2 0.728 2.815 -9.903 1.00 4.13 C ATOM 36 CD LYS A 2 -0.521 3.324 -10.601 1.00 41.14 C ATOM 37 CE LYS A 2 -0.912 2.430 -11.768 1.00 52.24 C ATOM 38 NZ LYS A 2 -1.428 1.112 -11.307 1.00 64.30 N1+ ATOM 0 H LYS A 2 1.634 4.017 -6.126 1.00 24.10 H new ATOM 0 HA LYS A 2 1.686 1.500 -7.652 1.00 50.50 H new ATOM 0 HB2 LYS A 2 -0.183 3.112 -7.991 1.00 32.41 H new ATOM 0 HB3 LYS A 2 0.971 4.353 -8.438 1.00 32.41 H new ATOM 0 HG2 LYS A 2 1.612 3.166 -10.436 1.00 4.13 H new ATOM 0 HG3 LYS A 2 0.747 1.726 -9.937 1.00 4.13 H new ATOM 0 HD2 LYS A 2 -1.343 3.373 -9.887 1.00 41.14 H new ATOM 0 HD3 LYS A 2 -0.350 4.339 -10.960 1.00 41.14 H new ATOM 0 HE2 LYS A 2 -1.673 2.928 -12.368 1.00 52.24 H new ATOM 0 HE3 LYS A 2 -0.047 2.276 -12.413 1.00 52.24 H new ATOM 0 HZ1 LYS A 2 -1.987 0.673 -12.066 1.00 64.30 H new ATOM 0 HZ2 LYS A 2 -0.629 0.493 -11.062 1.00 64.30 H new ATOM 0 HZ3 LYS A 2 -2.029 1.248 -10.470 1.00 64.30 H new ATOM 52 N THR A 3 3.643 2.007 -9.183 1.00 41.33 N ATOM 53 CA THR A 3 4.935 2.158 -9.838 1.00 30.24 C ATOM 54 C THR A 3 4.790 2.124 -11.356 1.00 65.04 C ATOM 55 O THR A 3 4.256 1.166 -11.916 1.00 55.11 O ATOM 56 CB THR A 3 5.918 1.052 -9.404 1.00 4.10 C ATOM 57 OG1 THR A 3 5.987 0.993 -7.976 1.00 12.45 O ATOM 58 CG2 THR A 3 7.305 1.307 -9.974 1.00 64.14 C ATOM 0 H THR A 3 3.092 1.215 -9.514 1.00 41.33 H new ATOM 0 HA THR A 3 5.331 3.127 -9.535 1.00 30.24 H new ATOM 0 HB THR A 3 5.554 0.100 -9.790 1.00 4.10 H new ATOM 0 HG1 THR A 3 6.612 0.287 -7.708 1.00 12.45 H new ATOM 0 HG21 THR A 3 7.981 0.514 -9.654 1.00 64.14 H new ATOM 0 HG22 THR A 3 7.254 1.323 -11.063 1.00 64.14 H new ATOM 0 HG23 THR A 3 7.676 2.267 -9.614 1.00 64.14 H new ATOM 66 N ILE A 4 5.269 3.174 -12.015 1.00 32.41 N ATOM 67 CA ILE A 4 5.192 3.263 -13.467 1.00 71.33 C ATOM 68 C ILE A 4 6.406 3.989 -14.038 1.00 71.42 C ATOM 69 O ILE A 4 6.730 5.100 -13.620 1.00 52.21 O ATOM 70 CB ILE A 4 3.912 3.990 -13.921 1.00 74.15 C ATOM 71 CG1 ILE A 4 2.683 3.366 -13.258 1.00 62.12 C ATOM 72 CG2 ILE A 4 3.785 3.943 -15.436 1.00 30.41 C ATOM 73 CD1 ILE A 4 1.389 4.071 -13.600 1.00 11.41 C ATOM 0 H ILE A 4 5.714 3.974 -11.566 1.00 32.41 H new ATOM 0 HA ILE A 4 5.171 2.241 -13.845 1.00 71.33 H new ATOM 0 HB ILE A 4 3.976 5.034 -13.614 1.00 74.15 H new ATOM 0 HG12 ILE A 4 2.609 2.321 -13.559 1.00 62.12 H new ATOM 0 HG13 ILE A 4 2.819 3.377 -12.177 1.00 62.12 H new ATOM 0 HG21 ILE A 4 2.876 4.461 -15.741 1.00 30.41 H new ATOM 0 HG22 ILE A 4 4.649 4.429 -15.889 1.00 30.41 H new ATOM 0 HG23 ILE A 4 3.739 2.905 -15.765 1.00 30.41 H new ATOM 0 HD11 ILE A 4 0.560 3.575 -13.095 1.00 11.41 H new ATOM 0 HD12 ILE A 4 1.443 5.110 -13.274 1.00 11.41 H new ATOM 0 HD13 ILE A 4 1.230 4.037 -14.678 1.00 11.41 H new ATOM 144 N THR A 8 8.473 7.116 -8.570 1.00 22.11 N ATOM 145 CA THR A 8 7.603 7.135 -7.401 1.00 25.22 C ATOM 146 C THR A 8 6.794 8.426 -7.338 1.00 43.01 C ATOM 147 O THR A 8 6.869 9.260 -8.241 1.00 74.23 O ATOM 148 CB THR A 8 8.409 6.984 -6.097 1.00 3.42 C ATOM 149 OG1 THR A 8 9.772 6.668 -6.399 1.00 13.10 O ATOM 150 CG2 THR A 8 7.813 5.897 -5.216 1.00 53.44 C ATOM 0 HA THR A 8 6.924 6.288 -7.500 1.00 25.22 H new ATOM 0 HB THR A 8 8.367 7.930 -5.557 1.00 3.42 H new ATOM 0 HG1 THR A 8 9.938 6.816 -7.353 1.00 13.10 H new ATOM 0 HG21 THR A 8 8.399 5.808 -4.301 1.00 53.44 H new ATOM 0 HG22 THR A 8 6.784 6.156 -4.965 1.00 53.44 H new ATOM 0 HG23 THR A 8 7.828 4.947 -5.750 1.00 53.44 H new ATOM 158 N TRP A 9 6.023 8.585 -6.268 1.00 71.44 N ATOM 159 CA TRP A 9 5.201 9.777 -6.089 1.00 31.23 C ATOM 160 C TRP A 9 4.438 9.717 -4.771 1.00 71.24 C ATOM 161 O TRP A 9 4.212 10.741 -4.127 1.00 51.54 O ATOM 162 CB TRP A 9 4.222 9.926 -7.254 1.00 74.52 C ATOM 163 CG TRP A 9 3.575 8.635 -7.655 1.00 41.23 C ATOM 164 CD1 TRP A 9 2.597 7.964 -6.978 1.00 54.12 C ATOM 165 CD2 TRP A 9 3.860 7.860 -8.825 1.00 40.14 C ATOM 166 NE1 TRP A 9 2.258 6.818 -7.655 1.00 15.22 N ATOM 167 CE2 TRP A 9 3.017 6.731 -8.792 1.00 51.12 C ATOM 168 CE3 TRP A 9 4.743 8.011 -9.897 1.00 43.43 C ATOM 169 CZ2 TRP A 9 3.035 5.760 -9.790 1.00 22.35 C ATOM 170 CZ3 TRP A 9 4.760 7.046 -10.887 1.00 42.10 C ATOM 171 CH2 TRP A 9 3.910 5.933 -10.828 1.00 10.22 C ATOM 0 H TRP A 9 5.950 7.904 -5.512 1.00 71.44 H new ATOM 0 HA TRP A 9 5.861 10.644 -6.066 1.00 31.23 H new ATOM 0 HB2 TRP A 9 3.448 10.642 -6.979 1.00 74.52 H new ATOM 0 HB3 TRP A 9 4.750 10.341 -8.112 1.00 74.52 H new ATOM 0 HD1 TRP A 9 2.155 8.287 -6.047 1.00 54.12 H new ATOM 0 HE1 TRP A 9 1.555 6.141 -7.359 1.00 15.22 H new ATOM 0 HE3 TRP A 9 5.400 8.866 -9.951 1.00 43.43 H new ATOM 0 HZ2 TRP A 9 2.382 4.901 -9.746 1.00 22.35 H new ATOM 0 HZ3 TRP A 9 5.440 7.152 -11.720 1.00 42.10 H new ATOM 0 HH2 TRP A 9 3.946 5.197 -11.618 1.00 10.22 H new ATOM 182 N ARG A 10 4.041 8.512 -4.375 1.00 15.41 N ATOM 183 CA ARG A 10 3.301 8.319 -3.134 1.00 63.43 C ATOM 184 C ARG A 10 1.945 9.016 -3.196 1.00 23.11 C ATOM 185 O ARG A 10 1.862 10.243 -3.136 1.00 2.32 O ATOM 186 CB ARG A 10 4.106 8.852 -1.947 1.00 14.11 C ATOM 187 CG ARG A 10 3.558 8.423 -0.597 1.00 21.01 C ATOM 188 CD ARG A 10 2.791 9.550 0.077 1.00 75.32 C ATOM 189 NE ARG A 10 3.628 10.727 0.298 1.00 11.51 N ATOM 190 CZ ARG A 10 3.255 11.768 1.032 1.00 52.11 C ATOM 191 NH1 ARG A 10 2.064 11.778 1.616 1.00 42.42 N1+ ATOM 192 NH2 ARG A 10 4.072 12.802 1.186 1.00 54.31 N ATOM 0 H ARG A 10 4.220 7.654 -4.897 1.00 15.41 H new ATOM 0 HA ARG A 10 3.136 7.250 -3.002 1.00 63.43 H new ATOM 0 HB2 ARG A 10 5.137 8.511 -2.036 1.00 14.11 H new ATOM 0 HB3 ARG A 10 4.126 9.941 -1.992 1.00 14.11 H new ATOM 0 HG2 ARG A 10 2.902 7.562 -0.726 1.00 21.01 H new ATOM 0 HG3 ARG A 10 4.379 8.105 0.046 1.00 21.01 H new ATOM 0 HD2 ARG A 10 1.935 9.825 -0.539 1.00 75.32 H new ATOM 0 HD3 ARG A 10 2.398 9.200 1.032 1.00 75.32 H new ATOM 0 HE ARG A 10 4.551 10.750 -0.136 1.00 11.51 H new ATOM 0 HH11 ARG A 10 1.433 10.985 1.501 1.00 42.42 H new ATOM 0 HH12 ARG A 10 1.779 12.579 2.180 1.00 42.42 H new ATOM 0 HH21 ARG A 10 4.989 12.798 0.740 1.00 54.31 H new ATOM 0 HH22 ARG A 10 3.783 13.601 1.751 1.00 54.31 H new ATOM 206 N THR A 11 0.883 8.224 -3.316 1.00 21.04 N ATOM 207 CA THR A 11 -0.468 8.764 -3.388 1.00 13.24 C ATOM 208 C THR A 11 -1.265 8.418 -2.136 1.00 61.00 C ATOM 209 O THR A 11 -2.024 9.243 -1.625 1.00 23.33 O ATOM 210 CB THR A 11 -1.219 8.235 -4.625 1.00 55.54 C ATOM 211 OG1 THR A 11 -2.605 8.586 -4.542 1.00 10.33 O ATOM 212 CG2 THR A 11 -1.079 6.725 -4.738 1.00 25.31 C ATOM 0 H THR A 11 0.934 7.206 -3.365 1.00 21.04 H new ATOM 0 HA THR A 11 -0.373 9.847 -3.466 1.00 13.24 H new ATOM 0 HB THR A 11 -0.781 8.692 -5.513 1.00 55.54 H new ATOM 0 HG1 THR A 11 -3.076 8.248 -5.332 1.00 10.33 H new ATOM 0 HG21 THR A 11 -1.617 6.375 -5.619 1.00 25.31 H new ATOM 0 HG22 THR A 11 -0.025 6.463 -4.829 1.00 25.31 H new ATOM 0 HG23 THR A 11 -1.494 6.253 -3.847 1.00 25.31 H new ATOM 246 N GLN A 13 -1.334 5.712 1.692 1.00 43.14 N ATOM 247 CA GLN A 13 -0.505 5.271 2.808 1.00 11.11 C ATOM 248 C GLN A 13 -0.298 3.759 2.767 1.00 14.44 C ATOM 249 O GLN A 13 -1.016 3.007 3.426 1.00 41.43 O ATOM 250 CB GLN A 13 -1.143 5.675 4.137 1.00 72.13 C ATOM 251 CG GLN A 13 -1.176 7.178 4.364 1.00 34.30 C ATOM 252 CD GLN A 13 -2.014 7.568 5.566 1.00 55.41 C ATOM 253 OE1 GLN A 13 -2.496 6.710 6.306 1.00 41.13 O ATOM 254 NE2 GLN A 13 -2.193 8.869 5.765 1.00 22.21 N ATOM 0 HA GLN A 13 0.467 5.756 2.719 1.00 11.11 H new ATOM 0 HB2 GLN A 13 -2.161 5.288 4.174 1.00 72.13 H new ATOM 0 HB3 GLN A 13 -0.593 5.205 4.952 1.00 72.13 H new ATOM 0 HG2 GLN A 13 -0.158 7.543 4.501 1.00 34.30 H new ATOM 0 HG3 GLN A 13 -1.573 7.667 3.475 1.00 34.30 H new ATOM 0 HE21 GLN A 13 -1.775 9.545 5.126 1.00 22.21 H new ATOM 0 HE22 GLN A 13 -2.749 9.192 6.557 1.00 22.21 H new ATOM 263 N CYS A 14 0.687 3.323 1.990 1.00 74.43 N ATOM 264 CA CYS A 14 0.988 1.902 1.862 1.00 61.11 C ATOM 265 C CYS A 14 1.163 1.258 3.234 1.00 74.43 C ATOM 266 O CYS A 14 2.217 1.379 3.857 1.00 21.50 O ATOM 267 CB CYS A 14 2.254 1.700 1.027 1.00 32.13 C ATOM 268 SG CYS A 14 2.233 0.199 -0.004 1.00 52.11 S ATOM 0 H CYS A 14 1.291 3.933 1.439 1.00 74.43 H new ATOM 0 HA CYS A 14 0.149 1.422 1.359 1.00 61.11 H new ATOM 0 HB2 CYS A 14 2.394 2.568 0.383 1.00 32.13 H new ATOM 0 HB3 CYS A 14 3.114 1.657 1.695 1.00 32.13 H new ATOM 0 HG CYS A 14 3.344 0.117 -0.674 1.00 52.11 H new