USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 94 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -4.135 1.010 0.186 1.00 0.00 N ATOM 76 CA ARG A 5 -3.203 -0.109 0.264 1.00 0.00 C ATOM 77 C ARG A 5 -2.270 -0.101 -0.943 1.00 0.00 C ATOM 78 O ARG A 5 -1.231 -0.750 -0.939 1.00 0.00 O ATOM 79 CB ARG A 5 -3.942 -1.448 0.335 1.00 0.00 C ATOM 80 CG ARG A 5 -4.913 -1.565 1.497 1.00 0.00 C ATOM 81 CD ARG A 5 -4.233 -1.284 2.827 1.00 0.00 C ATOM 82 NE ARG A 5 -3.097 -2.169 3.076 1.00 0.00 N ATOM 83 CZ ARG A 5 -2.217 -1.991 4.062 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.364 -0.980 4.914 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -1.194 -2.828 4.198 1.00 0.00 N ATOM 0 HA ARG A 5 -2.619 0.008 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.488 -1.598 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.209 -2.251 0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.737 -0.866 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.343 -2.566 1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.893 -0.249 2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.959 -1.395 3.633 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.970 -2.971 2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.151 -0.339 4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.690 -0.846 5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.082 -3.606 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.521 -2.692 4.952 1.00 0.00 H new ATOM 99 N ILE A 6 -2.666 0.623 -1.983 1.00 0.00 N ATOM 100 CA ILE A 6 -1.834 0.801 -3.173 1.00 0.00 C ATOM 101 C ILE A 6 -0.639 1.696 -2.828 1.00 0.00 C ATOM 102 O ILE A 6 0.469 1.503 -3.320 1.00 0.00 O ATOM 103 CB ILE A 6 -2.649 1.423 -4.346 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.512 0.378 -5.073 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.727 2.107 -5.346 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.245 -0.595 -4.173 1.00 0.00 C ATOM 0 H ILE A 6 -3.566 1.101 -2.028 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.480 -0.177 -3.497 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.316 2.163 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.244 0.900 -5.689 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.873 -0.189 -5.750 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.320 2.533 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.172 2.901 -4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.028 1.377 -5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.824 -1.289 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.524 -1.152 -3.575 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.916 -0.045 -3.513 1.00 0.00 H new ATOM 118 N ILE A 7 -0.872 2.667 -1.957 1.00 0.00 N ATOM 119 CA ILE A 7 0.211 3.485 -1.426 1.00 0.00 C ATOM 120 C ILE A 7 1.135 2.604 -0.599 1.00 0.00 C ATOM 121 O ILE A 7 2.356 2.697 -0.694 1.00 0.00 O ATOM 122 CB ILE A 7 -0.319 4.662 -0.562 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.853 5.797 -1.446 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.762 5.188 0.373 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.123 5.459 -2.195 1.00 0.00 C ATOM 0 H ILE A 7 -1.798 2.908 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 7 0.754 3.921 -2.264 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.141 4.280 0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.035 6.672 -0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.083 6.073 -2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.362 6.011 0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.089 4.388 1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.610 5.542 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.431 6.316 -2.795 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.944 4.605 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.911 5.213 -1.483 1.00 0.00 H new ATOM 137 N ARG A 8 0.536 1.715 0.179 1.00 0.00 N ATOM 138 CA ARG A 8 1.297 0.762 0.971 1.00 0.00 C ATOM 139 C ARG A 8 1.974 -0.256 0.062 1.00 0.00 C ATOM 140 O ARG A 8 2.948 -0.888 0.447 1.00 0.00 O ATOM 141 CB ARG A 8 0.385 0.065 1.979 1.00 0.00 C ATOM 142 CG ARG A 8 -0.324 1.038 2.906 1.00 0.00 C ATOM 143 CD ARG A 8 0.667 1.855 3.726 1.00 0.00 C ATOM 144 NE ARG A 8 0.013 2.920 4.483 1.00 0.00 N ATOM 145 CZ ARG A 8 0.577 4.098 4.761 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.817 4.364 4.356 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.099 5.008 5.447 1.00 0.00 N ATOM 0 H ARG A 8 -0.476 1.634 0.279 1.00 0.00 H new ATOM 0 HA ARG A 8 2.070 1.298 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.358 -0.525 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.975 -0.632 2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.952 1.709 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.985 0.488 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.197 1.196 4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.414 2.290 3.062 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.935 2.753 4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.342 3.666 3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.242 5.266 4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.048 4.808 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.330 5.908 5.660 1.00 0.00 H new ATOM 161 N LYS A 9 1.451 -0.393 -1.151 1.00 0.00 N ATOM 162 CA LYS A 9 2.053 -1.245 -2.167 1.00 0.00 C ATOM 163 C LYS A 9 3.394 -0.662 -2.589 1.00 0.00 C ATOM 164 O LYS A 9 4.366 -1.383 -2.804 1.00 0.00 O ATOM 165 CB LYS A 9 1.130 -1.346 -3.374 1.00 0.00 C ATOM 166 CG LYS A 9 1.508 -2.447 -4.336 1.00 0.00 C ATOM 167 CD LYS A 9 1.429 -3.803 -3.671 1.00 0.00 C ATOM 168 CE LYS A 9 1.647 -4.923 -4.677 1.00 0.00 C ATOM 169 NZ LYS A 9 1.706 -6.259 -4.028 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.601 0.082 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 9 2.206 -2.243 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.110 -1.513 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.135 -0.394 -3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.844 -2.423 -5.200 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.519 -2.279 -4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.178 -3.868 -2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.455 -3.922 -3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.840 -4.913 -5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.574 -4.744 -5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.856 -6.990 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.492 -6.280 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.812 -6.443 -3.530 1.00 0.00 H new ATOM 183 N PHE A 10 3.430 0.662 -2.681 1.00 0.00 N ATOM 184 CA PHE A 10 4.653 1.388 -3.000 1.00 0.00 C ATOM 185 C PHE A 10 5.649 1.228 -1.863 1.00 0.00 C ATOM 186 O PHE A 10 6.864 1.225 -2.063 1.00 0.00 O ATOM 187 CB PHE A 10 4.348 2.875 -3.204 1.00 0.00 C ATOM 188 CG PHE A 10 3.303 3.157 -4.245 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.607 4.352 -4.225 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.017 2.235 -5.237 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.644 4.626 -5.176 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.055 2.499 -6.192 1.00 0.00 C ATOM 193 CZ PHE A 10 1.367 3.699 -6.162 1.00 0.00 C ATOM 0 H PHE A 10 2.616 1.260 -2.537 1.00 0.00 H new ATOM 0 HA PHE A 10 5.075 0.983 -3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.022 3.300 -2.255 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.269 3.387 -3.483 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.819 5.080 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.553 1.298 -5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.108 5.563 -5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.840 1.771 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.615 3.911 -6.908 1.00 0.00 H new ATOM 203 N ILE A 11 5.108 1.096 -0.667 1.00 0.00 N ATOM 204 CA ILE A 11 5.909 0.914 0.541 1.00 0.00 C ATOM 205 C ILE A 11 6.338 -0.543 0.662 1.00 0.00 C ATOM 206 O ILE A 11 7.354 -0.864 1.274 1.00 0.00 O ATOM 207 CB ILE A 11 5.151 1.394 1.811 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.199 2.924 1.928 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.756 0.785 3.059 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.952 3.651 0.630 1.00 0.00 C ATOM 0 H ILE A 11 4.102 1.111 -0.499 1.00 0.00 H new ATOM 0 HA ILE A 11 6.802 1.533 0.459 1.00 0.00 H new ATOM 0 HB ILE A 11 4.114 1.071 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.456 3.245 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.175 3.217 2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.210 1.134 3.936 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.692 -0.302 3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.801 1.083 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.003 4.726 0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.710 3.362 -0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 3.390 0.249 1.00 0.00 H new ATOM 222 N LYS A 12 5.584 -1.424 0.033 1.00 0.00 N ATOM 223 CA LYS A 12 6.009 -2.811 -0.090 1.00 0.00 C ATOM 224 C LYS A 12 7.091 -2.908 -1.156 1.00 0.00 C ATOM 225 O LYS A 12 7.795 -3.912 -1.268 1.00 0.00 O ATOM 226 CB LYS A 12 4.834 -3.726 -0.428 1.00 0.00 C ATOM 227 CG LYS A 12 3.836 -3.864 0.708 1.00 0.00 C ATOM 228 CD LYS A 12 2.787 -4.918 0.408 1.00 0.00 C ATOM 229 CE LYS A 12 3.413 -6.294 0.248 1.00 0.00 C ATOM 230 NZ LYS A 12 2.390 -7.359 0.106 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.684 -1.211 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 12 6.410 -3.143 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.321 -3.338 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.215 -4.713 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.363 -4.126 1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.349 -2.905 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.053 -4.942 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.252 -4.652 -0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.063 -6.297 -0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.042 -6.509 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.861 -8.280 -0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.785 -7.375 0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.806 -7.170 -0.733 1.00 0.00 H new