USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 8 LYS NZ :NH3+ 164:sc= 0.454 (180deg=0.245) USER MOD Single : A 12 LYS NZ :NH3+ -170:sc= 0.337 (180deg=0.142) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 9.289 -0.227 -2.498 1.00 0.00 N ATOM 18 CA ARG A 2 7.896 0.060 -2.919 1.00 0.00 C ATOM 19 C ARG A 2 6.867 -1.088 -2.777 1.00 0.00 C ATOM 20 O ARG A 2 5.918 -1.156 -3.550 1.00 0.00 O ATOM 21 CB ARG A 2 7.925 0.709 -4.322 1.00 0.00 C ATOM 22 CG ARG A 2 6.651 1.493 -4.687 1.00 0.00 C ATOM 23 CD ARG A 2 6.888 3.010 -4.770 1.00 0.00 C ATOM 24 NE ARG A 2 6.106 3.631 -5.856 1.00 0.00 N ATOM 25 CZ ARG A 2 6.385 3.562 -7.148 1.00 0.00 C ATOM 26 NH1 ARG A 2 7.386 2.861 -7.607 1.00 0.00 N ATOM 27 NH2 ARG A 2 5.655 4.198 -8.019 1.00 0.00 N ATOM 0 HA ARG A 2 7.495 0.765 -2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 2 8.780 1.382 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.083 -0.071 -5.067 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.272 1.136 -5.645 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.880 1.290 -3.944 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.620 3.472 -3.820 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.949 3.203 -4.930 1.00 0.00 H new ATOM 0 HE ARG A 2 5.277 4.161 -5.587 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.984 2.343 -6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.571 2.831 -8.610 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.860 4.756 -7.708 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.878 4.138 -9.012 1.00 0.00 H new ATOM 41 N ARG A 3 6.811 -1.668 -1.570 1.00 0.00 N ATOM 42 CA ARG A 3 5.557 -2.022 -0.855 1.00 0.00 C ATOM 43 C ARG A 3 5.852 -1.998 0.654 1.00 0.00 C ATOM 44 O ARG A 3 6.900 -2.500 1.031 1.00 0.00 O ATOM 45 CB ARG A 3 4.973 -3.371 -1.366 1.00 0.00 C ATOM 46 CG ARG A 3 5.445 -4.717 -0.771 1.00 0.00 C ATOM 47 CD ARG A 3 6.626 -5.431 -1.443 1.00 0.00 C ATOM 48 NE ARG A 3 6.786 -6.808 -0.909 1.00 0.00 N ATOM 49 CZ ARG A 3 7.254 -7.177 0.276 1.00 0.00 C ATOM 50 NH1 ARG A 3 7.719 -6.320 1.141 1.00 0.00 N ATOM 51 NH2 ARG A 3 7.239 -8.432 0.633 1.00 0.00 N ATOM 0 H ARG A 3 7.650 -1.913 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 3 4.772 -1.294 -1.059 1.00 0.00 H new ATOM 0 HB2 ARG A 3 3.892 -3.323 -1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.158 -3.413 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.709 -4.546 0.273 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.596 -5.400 -0.777 1.00 0.00 H new ATOM 0 HD2 ARG A 3 6.467 -5.471 -2.521 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.542 -4.863 -1.277 1.00 0.00 H new ATOM 0 HE ARG A 3 6.500 -7.564 -1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.732 -5.325 0.917 1.00 0.00 H new ATOM 0 HH12 ARG A 3 8.070 -6.644 2.042 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.865 -9.138 -0.001 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.601 -8.707 1.546 1.00 0.00 H new ATOM 65 N PHE A 4 5.284 -1.089 1.453 1.00 0.00 N ATOM 66 CA PHE A 4 3.894 -1.099 1.960 1.00 0.00 C ATOM 67 C PHE A 4 3.224 0.263 2.265 1.00 0.00 C ATOM 68 O PHE A 4 2.707 0.487 3.363 1.00 0.00 O ATOM 69 CB PHE A 4 3.805 -2.080 3.167 1.00 0.00 C ATOM 70 CG PHE A 4 3.271 -3.447 2.826 1.00 0.00 C ATOM 71 CD1 PHE A 4 4.135 -4.468 2.417 1.00 0.00 C ATOM 72 CD2 PHE A 4 1.892 -3.685 2.946 1.00 0.00 C ATOM 73 CE1 PHE A 4 3.610 -5.724 2.070 1.00 0.00 C ATOM 74 CE2 PHE A 4 1.367 -4.940 2.598 1.00 0.00 C ATOM 75 CZ PHE A 4 2.226 -5.957 2.151 1.00 0.00 C ATOM 0 H PHE A 4 5.805 -0.278 1.786 1.00 0.00 H new ATOM 0 HA PHE A 4 3.293 -1.443 1.118 1.00 0.00 H new ATOM 0 HB2 PHE A 4 4.798 -2.191 3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.169 -1.636 3.933 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.199 -4.292 2.368 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.237 -2.905 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.271 -6.512 1.740 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.305 -5.123 2.674 1.00 0.00 H new ATOM 0 HZ PHE A 4 1.823 -6.919 1.869 1.00 0.00 H new ATOM 85 N ASP A 5 2.871 1.003 1.219 1.00 0.00 N ATOM 86 CA ASP A 5 1.808 2.002 1.269 1.00 0.00 C ATOM 87 C ASP A 5 0.857 1.918 0.088 1.00 0.00 C ATOM 88 O ASP A 5 -0.344 1.762 0.364 1.00 0.00 O ATOM 89 CB ASP A 5 2.396 3.396 1.430 1.00 0.00 C ATOM 90 CG ASP A 5 3.300 3.795 0.263 1.00 0.00 C ATOM 91 OD1 ASP A 5 3.690 2.901 -0.521 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.245 4.998 -0.064 1.00 0.00 O ATOM 0 H ASP A 5 3.318 0.926 0.305 1.00 0.00 H new ATOM 0 HA ASP A 5 1.201 1.783 2.147 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.586 4.119 1.520 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.967 3.440 2.358 1.00 0.00 H new ATOM 97 N LEU A 6 1.351 1.663 -1.136 1.00 0.00 N ATOM 98 CA LEU A 6 0.547 1.307 -2.350 1.00 0.00 C ATOM 99 C LEU A 6 -0.361 0.043 -2.256 1.00 0.00 C ATOM 100 O LEU A 6 -0.992 -0.343 -3.240 1.00 0.00 O ATOM 101 CB LEU A 6 1.406 1.260 -3.656 1.00 0.00 C ATOM 102 CG LEU A 6 2.699 0.413 -3.722 1.00 0.00 C ATOM 103 CD1 LEU A 6 2.516 -0.992 -3.163 1.00 0.00 C ATOM 104 CD2 LEU A 6 3.175 0.262 -5.178 1.00 0.00 C ATOM 0 H LEU A 6 2.352 1.696 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 6 -0.151 2.143 -2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.753 0.912 -4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.683 2.287 -3.895 1.00 0.00 H new ATOM 0 HG LEU A 6 3.430 0.948 -3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.456 -1.538 -3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.212 -0.931 -2.118 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.748 -1.514 -3.734 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.085 -0.337 -5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.400 -0.231 -5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.377 1.247 -5.599 1.00 0.00 H new ATOM 116 N LEU A 7 -0.609 -0.500 -1.056 1.00 0.00 N ATOM 117 CA LEU A 7 -1.683 -1.452 -0.731 1.00 0.00 C ATOM 118 C LEU A 7 -2.589 -1.084 0.475 1.00 0.00 C ATOM 119 O LEU A 7 -3.800 -1.233 0.332 1.00 0.00 O ATOM 120 CB LEU A 7 -1.205 -2.920 -0.685 1.00 0.00 C ATOM 121 CG LEU A 7 0.240 -3.223 -1.134 1.00 0.00 C ATOM 122 CD1 LEU A 7 1.232 -2.688 -0.095 1.00 0.00 C ATOM 123 CD2 LEU A 7 0.444 -4.729 -1.239 1.00 0.00 C ATOM 0 H LEU A 7 -0.036 -0.276 -0.242 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.350 -1.355 -1.588 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.319 -3.277 0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.879 -3.511 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 7 0.407 -2.747 -2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.250 -2.905 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.106 -1.610 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.046 -3.168 0.866 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.466 -4.936 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.265 -5.189 -0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.253 -5.141 -1.969 1.00 0.00 H new ATOM 135 N LYS A 8 -2.143 -0.202 1.393 1.00 0.00 N ATOM 136 CA LYS A 8 -3.043 0.722 2.142 1.00 0.00 C ATOM 137 C LYS A 8 -3.721 1.784 1.238 1.00 0.00 C ATOM 138 O LYS A 8 -4.503 2.631 1.683 1.00 0.00 O ATOM 139 CB LYS A 8 -2.313 1.387 3.332 1.00 0.00 C ATOM 140 CG LYS A 8 -1.839 0.423 4.438 1.00 0.00 C ATOM 141 CD LYS A 8 -0.370 -0.036 4.347 1.00 0.00 C ATOM 142 CE LYS A 8 0.524 0.610 5.424 1.00 0.00 C ATOM 143 NZ LYS A 8 0.951 1.987 5.073 1.00 0.00 N ATOM 0 H LYS A 8 -1.158 -0.104 1.640 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.845 0.099 2.539 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.447 1.928 2.949 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.979 2.126 3.778 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.989 0.906 5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.477 -0.460 4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.326 -1.121 4.447 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.022 0.209 3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.016 0.633 6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.407 -0.011 5.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.310 2.466 5.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.703 1.945 4.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.140 2.516 4.694 1.00 0.00 H new ATOM 157 N ARG A 9 -3.374 1.794 -0.053 1.00 0.00 N ATOM 158 CA ARG A 9 -4.072 2.531 -1.120 1.00 0.00 C ATOM 159 C ARG A 9 -5.073 1.677 -1.907 1.00 0.00 C ATOM 160 O ARG A 9 -5.984 2.256 -2.481 1.00 0.00 O ATOM 161 CB ARG A 9 -3.012 3.158 -2.033 1.00 0.00 C ATOM 162 CG ARG A 9 -3.577 4.306 -2.884 1.00 0.00 C ATOM 163 CD ARG A 9 -2.444 4.992 -3.656 1.00 0.00 C ATOM 164 NE ARG A 9 -2.964 6.084 -4.502 1.00 0.00 N ATOM 165 CZ ARG A 9 -2.342 7.192 -4.870 1.00 0.00 C ATOM 166 NH1 ARG A 9 -1.124 7.478 -4.500 1.00 0.00 N ATOM 167 NH2 ARG A 9 -2.956 8.049 -5.633 1.00 0.00 N ATOM 0 H ARG A 9 -2.570 1.271 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.685 3.306 -0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.188 3.531 -1.425 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.602 2.391 -2.689 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.322 3.921 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.083 5.029 -2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.710 5.389 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.928 4.260 -4.278 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.918 5.971 -4.844 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.609 6.834 -3.900 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.687 8.346 -4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.910 7.864 -5.943 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.483 8.906 -5.921 1.00 0.00 H new ATOM 181 N ILE A 10 -4.963 0.349 -1.835 1.00 0.00 N ATOM 182 CA ILE A 10 -5.908 -0.605 -2.435 1.00 0.00 C ATOM 183 C ILE A 10 -7.035 -0.941 -1.459 1.00 0.00 C ATOM 184 O ILE A 10 -8.187 -0.701 -1.790 1.00 0.00 O ATOM 185 CB ILE A 10 -5.161 -1.864 -2.935 1.00 0.00 C ATOM 186 CG1 ILE A 10 -4.056 -1.502 -3.955 1.00 0.00 C ATOM 187 CG2 ILE A 10 -6.135 -2.878 -3.554 1.00 0.00 C ATOM 188 CD1 ILE A 10 -4.537 -0.808 -5.237 1.00 0.00 C ATOM 0 H ILE A 10 -4.194 -0.109 -1.345 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.374 -0.142 -3.305 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.688 -2.320 -2.066 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.331 -0.854 -3.463 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.530 -2.415 -4.233 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.581 -3.752 -3.896 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.867 -3.182 -2.806 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.649 -2.420 -4.399 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.682 -0.600 -5.881 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.237 -1.458 -5.762 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.034 0.127 -4.980 1.00 0.00 H new ATOM 200 N LEU A 11 -6.705 -1.138 -0.176 1.00 0.00 N ATOM 201 CA LEU A 11 -7.667 -1.396 0.914 1.00 0.00 C ATOM 202 C LEU A 11 -8.589 -0.197 1.280 1.00 0.00 C ATOM 203 O LEU A 11 -9.289 -0.223 2.285 1.00 0.00 O ATOM 204 CB LEU A 11 -6.915 -2.096 2.086 1.00 0.00 C ATOM 205 CG LEU A 11 -6.867 -1.419 3.483 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.941 -2.007 4.409 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.508 -1.580 4.193 1.00 0.00 C ATOM 0 H LEU A 11 -5.737 -1.123 0.146 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.428 -2.093 0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.362 -3.082 2.217 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.885 -2.253 1.765 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.040 -0.359 3.295 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.890 -1.519 5.382 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.926 -1.844 3.973 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.771 -3.077 4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.543 -1.084 5.163 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.295 -2.640 4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.724 -1.130 3.584 1.00 0.00 H new ATOM 219 N LYS A 12 -8.668 0.863 0.464 1.00 0.00 N ATOM 220 CA LYS A 12 -9.693 1.903 0.652 1.00 0.00 C ATOM 221 C LYS A 12 -11.106 1.331 0.425 1.00 0.00 C ATOM 222 O LYS A 12 -11.734 1.637 -0.585 1.00 0.00 O ATOM 223 CB LYS A 12 -9.403 3.135 -0.225 1.00 0.00 C ATOM 224 CG LYS A 12 -8.080 3.846 0.086 1.00 0.00 C ATOM 225 CD LYS A 12 -7.831 4.099 1.589 1.00 0.00 C ATOM 226 CE LYS A 12 -6.971 5.340 1.839 1.00 0.00 C ATOM 227 NZ LYS A 12 -5.778 5.351 0.967 1.00 0.00 N ATOM 0 H LYS A 12 -8.042 1.024 -0.325 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.653 2.243 1.687 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.397 2.827 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.219 3.848 -0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.259 3.249 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.063 4.801 -0.439 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.788 4.215 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.342 3.228 2.025 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.563 6.237 1.660 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.661 5.366 2.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.132 6.106 1.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.293 4.433 1.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.069 5.521 -0.017 1.00 0.00 H new