USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= 0.528 (180deg=0.376) USER MOD ----------------------------------------------------------------- ATOM 17 N ARG A 2 8.763 -0.090 -4.852 1.00 0.00 N ATOM 18 CA ARG A 2 7.333 0.197 -4.642 1.00 0.00 C ATOM 19 C ARG A 2 6.457 -1.018 -4.317 1.00 0.00 C ATOM 20 O ARG A 2 5.255 -0.953 -4.565 1.00 0.00 O ATOM 21 CB ARG A 2 6.766 1.009 -5.839 1.00 0.00 C ATOM 22 CG ARG A 2 5.892 2.235 -5.477 1.00 0.00 C ATOM 23 CD ARG A 2 4.793 2.026 -4.411 1.00 0.00 C ATOM 24 NE ARG A 2 4.511 3.229 -3.602 1.00 0.00 N ATOM 25 CZ ARG A 2 5.164 3.536 -2.496 1.00 0.00 C ATOM 26 NH1 ARG A 2 6.393 3.172 -2.283 1.00 0.00 N ATOM 27 NH2 ARG A 2 4.624 4.286 -1.608 1.00 0.00 N ATOM 0 HA ARG A 2 7.289 0.799 -3.734 1.00 0.00 H new ATOM 0 HB2 ARG A 2 7.602 1.352 -6.448 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.174 0.337 -6.460 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.552 3.031 -5.131 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.415 2.591 -6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.875 1.709 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.093 1.215 -3.747 1.00 0.00 H new ATOM 0 HE ARG A 2 3.771 3.857 -3.915 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.892 2.626 -2.985 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.858 3.432 -1.413 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.683 4.651 -1.753 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.136 4.518 -0.757 1.00 0.00 H new ATOM 41 N ARG A 3 6.899 -1.860 -3.375 1.00 0.00 N ATOM 42 CA ARG A 3 5.952 -2.549 -2.469 1.00 0.00 C ATOM 43 C ARG A 3 6.345 -2.469 -0.979 1.00 0.00 C ATOM 44 O ARG A 3 7.058 -3.345 -0.511 1.00 0.00 O ATOM 45 CB ARG A 3 5.493 -3.901 -3.125 1.00 0.00 C ATOM 46 CG ARG A 3 5.875 -5.299 -2.578 1.00 0.00 C ATOM 47 CD ARG A 3 7.099 -5.924 -3.272 1.00 0.00 C ATOM 48 NE ARG A 3 6.760 -6.515 -4.592 1.00 0.00 N ATOM 49 CZ ARG A 3 6.208 -7.697 -4.834 1.00 0.00 C ATOM 50 NH1 ARG A 3 5.946 -8.558 -3.891 1.00 0.00 N ATOM 51 NH2 ARG A 3 5.876 -8.036 -6.048 1.00 0.00 N ATOM 0 H ARG A 3 7.882 -2.082 -3.216 1.00 0.00 H new ATOM 0 HA ARG A 3 5.009 -2.011 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.404 -3.872 -3.154 1.00 0.00 H new ATOM 0 HB3 ARG A 3 5.840 -3.872 -4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 3 6.076 -5.218 -1.510 1.00 0.00 H new ATOM 0 HG3 ARG A 3 5.023 -5.969 -2.692 1.00 0.00 H new ATOM 0 HD2 ARG A 3 7.867 -5.162 -3.404 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.523 -6.696 -2.629 1.00 0.00 H new ATOM 0 HE ARG A 3 6.977 -5.945 -5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 3 6.166 -8.334 -2.921 1.00 0.00 H new ATOM 0 HH12 ARG A 3 5.521 -9.455 -4.124 1.00 0.00 H new ATOM 0 HH21 ARG A 3 6.040 -7.391 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.452 -8.947 -6.225 1.00 0.00 H new ATOM 65 N PHE A 4 5.810 -1.457 -0.245 1.00 0.00 N ATOM 66 CA PHE A 4 4.701 -1.649 0.713 1.00 0.00 C ATOM 67 C PHE A 4 4.033 -0.495 1.536 1.00 0.00 C ATOM 68 O PHE A 4 3.161 -0.841 2.338 1.00 0.00 O ATOM 69 CB PHE A 4 4.823 -2.978 1.495 1.00 0.00 C ATOM 70 CG PHE A 4 4.191 -4.226 0.873 1.00 0.00 C ATOM 71 CD1 PHE A 4 3.580 -4.281 -0.409 1.00 0.00 C ATOM 72 CD2 PHE A 4 4.081 -5.341 1.713 1.00 0.00 C ATOM 73 CE1 PHE A 4 2.914 -5.449 -0.834 1.00 0.00 C ATOM 74 CE2 PHE A 4 3.383 -6.490 1.310 1.00 0.00 C ATOM 75 CZ PHE A 4 2.810 -6.552 0.030 1.00 0.00 C ATOM 0 H PHE A 4 6.137 -0.493 -0.304 1.00 0.00 H new ATOM 0 HA PHE A 4 3.911 -1.663 -0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 4 5.883 -3.180 1.651 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.378 -2.831 2.479 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.626 -3.422 -1.062 1.00 0.00 H new ATOM 0 HD2 PHE A 4 4.542 -5.316 2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 4 2.484 -5.496 -1.824 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.287 -7.327 1.985 1.00 0.00 H new ATOM 0 HZ PHE A 4 2.291 -7.444 -0.289 1.00 0.00 H new ATOM 85 N ASP A 5 3.887 0.689 0.934 1.00 0.00 N ATOM 86 CA ASP A 5 2.723 1.597 1.076 1.00 0.00 C ATOM 87 C ASP A 5 1.908 1.774 -0.222 1.00 0.00 C ATOM 88 O ASP A 5 1.678 2.859 -0.753 1.00 0.00 O ATOM 89 CB ASP A 5 2.999 2.925 1.835 1.00 0.00 C ATOM 90 CG ASP A 5 4.230 3.674 1.340 1.00 0.00 C ATOM 91 OD1 ASP A 5 5.185 3.026 0.834 1.00 0.00 O ATOM 92 OD2 ASP A 5 3.978 4.788 0.839 1.00 0.00 O ATOM 0 H ASP A 5 4.599 1.065 0.308 1.00 0.00 H new ATOM 0 HA ASP A 5 2.065 1.056 1.756 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.128 3.574 1.740 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.120 2.707 2.896 1.00 0.00 H new ATOM 97 N LEU A 6 1.509 0.645 -0.801 1.00 0.00 N ATOM 98 CA LEU A 6 0.554 0.609 -1.935 1.00 0.00 C ATOM 99 C LEU A 6 -0.585 -0.422 -1.817 1.00 0.00 C ATOM 100 O LEU A 6 -1.546 -0.373 -2.571 1.00 0.00 O ATOM 101 CB LEU A 6 1.284 0.600 -3.293 1.00 0.00 C ATOM 102 CG LEU A 6 2.069 -0.646 -3.761 1.00 0.00 C ATOM 103 CD1 LEU A 6 1.645 -1.994 -3.178 1.00 0.00 C ATOM 104 CD2 LEU A 6 1.945 -0.713 -5.285 1.00 0.00 C ATOM 0 H LEU A 6 1.831 -0.277 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 6 0.007 1.550 -1.878 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.539 0.815 -4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.984 1.435 -3.286 1.00 0.00 H new ATOM 0 HG LEU A 6 3.086 -0.506 -3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.276 -2.783 -3.589 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.752 -1.971 -2.094 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.604 -2.191 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.488 -1.582 -5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.894 -0.796 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.365 0.192 -5.724 1.00 0.00 H new ATOM 116 N LEU A 7 -0.579 -1.204 -0.742 1.00 0.00 N ATOM 117 CA LEU A 7 -1.727 -1.993 -0.259 1.00 0.00 C ATOM 118 C LEU A 7 -2.256 -1.496 1.096 1.00 0.00 C ATOM 119 O LEU A 7 -3.473 -1.384 1.229 1.00 0.00 O ATOM 120 CB LEU A 7 -1.437 -3.502 -0.315 1.00 0.00 C ATOM 121 CG LEU A 7 -0.217 -4.137 0.400 1.00 0.00 C ATOM 122 CD1 LEU A 7 0.688 -3.243 1.259 1.00 0.00 C ATOM 123 CD2 LEU A 7 -0.690 -5.248 1.335 1.00 0.00 C ATOM 0 H LEU A 7 0.249 -1.315 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.556 -1.829 -0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.323 -4.006 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.354 -3.766 -1.369 1.00 0.00 H new ATOM 0 HG LEU A 7 0.389 -4.453 -0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.492 -3.843 1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.114 -2.454 0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.102 -2.797 2.062 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.170 -5.692 1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.369 -4.832 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.209 -6.013 0.758 1.00 0.00 H new ATOM 135 N LYS A 8 -1.418 -0.709 1.793 1.00 0.00 N ATOM 136 CA LYS A 8 -1.868 0.397 2.650 1.00 0.00 C ATOM 137 C LYS A 8 -2.646 1.504 1.856 1.00 0.00 C ATOM 138 O LYS A 8 -3.429 2.225 2.457 1.00 0.00 O ATOM 139 CB LYS A 8 -0.700 0.882 3.558 1.00 0.00 C ATOM 140 CG LYS A 8 -0.019 -0.191 4.465 1.00 0.00 C ATOM 141 CD LYS A 8 -0.907 -1.336 5.017 1.00 0.00 C ATOM 142 CE LYS A 8 -0.157 -2.295 5.972 1.00 0.00 C ATOM 143 NZ LYS A 8 -0.105 -1.815 7.380 1.00 0.00 N ATOM 0 H LYS A 8 -0.405 -0.825 1.776 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.632 0.036 3.339 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.066 1.322 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.077 1.679 4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.795 -0.642 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.431 0.324 5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.757 -0.903 5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.308 -1.909 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.642 -3.271 5.948 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.860 -2.435 5.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.411 -2.505 7.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.383 -0.897 7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.072 -1.707 7.746 1.00 0.00 H new ATOM 157 N ARG A 9 -2.672 1.425 0.503 1.00 0.00 N ATOM 158 CA ARG A 9 -3.571 2.142 -0.449 1.00 0.00 C ATOM 159 C ARG A 9 -4.826 1.362 -0.917 1.00 0.00 C ATOM 160 O ARG A 9 -5.861 2.003 -1.039 1.00 0.00 O ATOM 161 CB ARG A 9 -2.711 2.655 -1.631 1.00 0.00 C ATOM 162 CG ARG A 9 -3.364 3.322 -2.867 1.00 0.00 C ATOM 163 CD ARG A 9 -2.663 4.643 -3.255 1.00 0.00 C ATOM 164 NE ARG A 9 -2.841 4.992 -4.688 1.00 0.00 N ATOM 165 CZ ARG A 9 -1.943 4.891 -5.660 1.00 0.00 C ATOM 166 NH1 ARG A 9 -0.734 4.451 -5.449 1.00 0.00 N ATOM 167 NH2 ARG A 9 -2.237 5.221 -6.887 1.00 0.00 N ATOM 0 H ARG A 9 -2.020 0.816 0.008 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.015 2.975 0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -2.001 3.372 -1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.132 1.806 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.329 2.633 -3.711 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.416 3.518 -2.659 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.055 5.451 -2.638 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.598 4.562 -3.035 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.758 5.350 -4.955 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.450 4.170 -4.511 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.072 4.388 -6.222 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.171 5.564 -7.113 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.533 5.136 -7.620 1.00 0.00 H new ATOM 181 N ILE A 10 -4.819 0.027 -1.112 1.00 0.00 N ATOM 182 CA ILE A 10 -6.028 -0.720 -1.579 1.00 0.00 C ATOM 183 C ILE A 10 -7.105 -0.889 -0.486 1.00 0.00 C ATOM 184 O ILE A 10 -8.290 -0.801 -0.817 1.00 0.00 O ATOM 185 CB ILE A 10 -5.727 -2.076 -2.290 1.00 0.00 C ATOM 186 CG1 ILE A 10 -5.319 -3.233 -1.340 1.00 0.00 C ATOM 187 CG2 ILE A 10 -4.726 -1.855 -3.437 1.00 0.00 C ATOM 188 CD1 ILE A 10 -4.736 -4.477 -2.034 1.00 0.00 C ATOM 0 H ILE A 10 -4.000 -0.561 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.441 -0.067 -2.348 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.670 -2.425 -2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.584 -2.856 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -6.194 -3.535 -0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.520 -2.806 -3.929 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.149 -1.157 -4.159 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.798 -1.446 -3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.483 -5.227 -1.284 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.473 -4.888 -2.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.838 -4.199 -2.586 1.00 0.00 H new ATOM 200 N LEU A 11 -6.747 -0.831 0.808 1.00 0.00 N ATOM 201 CA LEU A 11 -7.764 -0.634 1.861 1.00 0.00 C ATOM 202 C LEU A 11 -8.370 0.790 1.865 1.00 0.00 C ATOM 203 O LEU A 11 -9.556 0.941 2.145 1.00 0.00 O ATOM 204 CB LEU A 11 -7.253 -1.075 3.249 1.00 0.00 C ATOM 205 CG LEU A 11 -6.656 0.021 4.170 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.254 -0.043 5.572 1.00 0.00 C ATOM 207 CD2 LEU A 11 -5.148 -0.147 4.267 1.00 0.00 C ATOM 0 H LEU A 11 -5.788 -0.915 1.147 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.593 -1.296 1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.081 -1.546 3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.492 -1.841 3.100 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.898 0.989 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.814 0.739 6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.333 0.104 5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.044 -1.017 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.737 0.627 4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.917 -1.128 4.681 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.708 -0.060 3.274 1.00 0.00 H new ATOM 219 N LYS A 12 -7.614 1.780 1.362 1.00 0.00 N ATOM 220 CA LYS A 12 -7.828 3.236 1.484 1.00 0.00 C ATOM 221 C LYS A 12 -7.873 3.724 2.941 1.00 0.00 C ATOM 222 O LYS A 12 -8.466 3.081 3.802 1.00 0.00 O ATOM 223 CB LYS A 12 -9.030 3.801 0.688 1.00 0.00 C ATOM 224 CG LYS A 12 -8.950 3.791 -0.852 1.00 0.00 C ATOM 225 CD LYS A 12 -9.275 2.484 -1.598 1.00 0.00 C ATOM 226 CE LYS A 12 -10.702 1.941 -1.401 1.00 0.00 C ATOM 227 NZ LYS A 12 -10.796 0.990 -0.267 1.00 0.00 N ATOM 0 H LYS A 12 -6.776 1.571 0.820 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.936 3.646 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.917 3.239 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -9.187 4.831 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.626 4.561 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.940 4.090 -1.133 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.111 2.645 -2.664 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.567 1.719 -1.278 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.384 2.774 -1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.028 1.445 -2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.796 0.798 -0.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.318 0.101 -0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.340 1.403 0.571 1.00 0.00 H new