USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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+ -116:sc= 0.501 (180deg=-1.37) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.364 2.220 1.307 1.00 0.19 N ATOM 60 CA LEU A 5 8.265 1.878 2.437 1.00 0.20 C ATOM 61 C LEU A 5 9.161 0.714 2.017 1.00 0.19 C ATOM 62 O LEU A 5 10.348 0.712 2.273 1.00 0.27 O ATOM 63 CB LEU A 5 7.438 1.535 3.679 1.00 0.27 C ATOM 64 CG LEU A 5 6.743 0.185 3.540 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.735 -0.931 3.859 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.575 0.115 4.525 1.00 0.51 C ATOM 0 HA LEU A 5 8.897 2.730 2.690 1.00 0.20 H new ATOM 0 HB2 LEU A 5 8.086 1.522 4.555 1.00 0.27 H new ATOM 0 HB3 LEU A 5 6.692 2.312 3.846 1.00 0.27 H new ATOM 0 HG LEU A 5 6.374 0.068 2.521 1.00 0.36 H new ATOM 0 HD11 LEU A 5 7.240 -1.897 3.760 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.574 -0.881 3.166 1.00 0.44 H new ATOM 0 HD13 LEU A 5 8.100 -0.813 4.879 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.075 -0.849 4.429 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.949 0.230 5.542 1.00 0.51 H new ATOM 0 HD23 LEU A 5 4.867 0.914 4.307 1.00 0.51 H new ATOM 78 N ALA A 6 8.605 -0.260 1.355 1.00 0.19 N ATOM 79 CA ALA A 6 9.429 -1.420 0.888 1.00 0.25 C ATOM 80 C ALA A 6 10.610 -0.887 0.066 1.00 0.24 C ATOM 81 O ALA A 6 11.756 -1.208 0.330 1.00 0.32 O ATOM 82 CB ALA A 6 8.578 -2.354 0.018 1.00 0.31 C ATOM 0 H ALA A 6 7.615 -0.308 1.114 1.00 0.19 H new ATOM 0 HA ALA A 6 9.794 -1.979 1.750 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.186 -3.194 -0.317 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.735 -2.726 0.600 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.207 -1.807 -0.849 1.00 0.31 H new ATOM 105 N LYS A 8 12.004 1.946 0.140 1.00 0.23 N ATOM 106 CA LYS A 8 12.922 2.579 1.127 1.00 0.25 C ATOM 107 C LYS A 8 13.576 1.475 1.962 1.00 0.27 C ATOM 108 O LYS A 8 14.776 1.469 2.180 1.00 0.33 O ATOM 109 CB LYS A 8 12.114 3.511 2.032 1.00 0.27 C ATOM 110 CG LYS A 8 13.060 4.446 2.800 1.00 0.29 C ATOM 111 CD LYS A 8 12.968 5.867 2.225 1.00 0.34 C ATOM 112 CE LYS A 8 13.743 5.949 0.906 1.00 0.38 C ATOM 113 NZ LYS A 8 15.207 5.957 1.197 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.693 3.156 0.617 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.416 4.097 1.434 1.00 0.27 H new ATOM 0 HB3 LYS A 8 11.519 2.925 2.733 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.798 4.454 3.858 1.00 0.29 H new ATOM 0 HG3 LYS A 8 14.084 4.081 2.728 1.00 0.29 H new ATOM 0 HD2 LYS A 8 11.924 6.135 2.060 1.00 0.34 H new ATOM 0 HD3 LYS A 8 13.372 6.584 2.939 1.00 0.34 H new ATOM 0 HE2 LYS A 8 13.491 5.101 0.269 1.00 0.38 H new ATOM 0 HE3 LYS A 8 13.463 6.851 0.361 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 15.617 6.862 0.890 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 15.358 5.837 2.219 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 15.667 5.177 0.685 1.00 0.32 H new ATOM 127 N ALA A 9 12.789 0.536 2.418 1.00 0.26 N ATOM 128 CA ALA A 9 13.337 -0.586 3.232 1.00 0.28 C ATOM 129 C ALA A 9 14.397 -1.341 2.424 1.00 0.24 C ATOM 130 O ALA A 9 15.416 -1.756 2.952 1.00 0.24 O ATOM 131 CB ALA A 9 12.199 -1.541 3.606 1.00 0.32 C ATOM 0 H ALA A 9 11.782 0.499 2.259 1.00 0.26 H new ATOM 0 HA ALA A 9 13.794 -0.189 4.138 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.595 -2.363 4.202 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.448 -1.003 4.184 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.743 -1.937 2.698 1.00 0.32 H new ATOM 154 N PHE A 11 16.076 -0.116 -0.426 1.00 0.22 N ATOM 155 CA PHE A 11 17.189 0.828 -0.743 1.00 0.21 C ATOM 156 C PHE A 11 17.992 1.043 0.531 1.00 0.19 C ATOM 157 O PHE A 11 19.201 1.067 0.512 1.00 0.21 O ATOM 158 CB PHE A 11 16.583 2.133 -1.291 1.00 0.26 C ATOM 159 CG PHE A 11 17.326 3.378 -0.833 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.956 4.195 -1.784 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.338 3.752 0.521 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.590 5.377 -1.383 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.986 4.927 0.919 1.00 0.42 C ATOM 164 CZ PHE A 11 18.608 5.742 -0.032 1.00 0.49 C ATOM 0 HA PHE A 11 17.861 0.436 -1.506 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.585 2.097 -2.380 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.542 2.203 -0.976 1.00 0.26 H new ATOM 0 HD1 PHE A 11 17.952 3.912 -2.826 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.846 3.132 1.256 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.066 6.009 -2.118 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.006 5.205 1.962 1.00 0.42 H new ATOM 0 HZ PHE A 11 19.102 6.652 0.276 1.00 0.49 H new ATOM 174 N ALA A 12 17.330 1.159 1.648 1.00 0.20 N ATOM 175 CA ALA A 12 18.064 1.346 2.925 1.00 0.20 C ATOM 176 C ALA A 12 19.069 0.203 3.101 1.00 0.17 C ATOM 177 O ALA A 12 20.171 0.408 3.567 1.00 0.21 O ATOM 178 CB ALA A 12 17.070 1.346 4.089 1.00 0.24 C ATOM 0 H ALA A 12 16.314 1.132 1.730 1.00 0.20 H new ATOM 0 HA ALA A 12 18.596 2.297 2.908 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.608 1.483 5.027 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.356 2.159 3.958 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.537 0.396 4.112 1.00 0.24 H new ATOM 184 N ARG A 13 18.704 -0.999 2.727 1.00 0.17 N ATOM 185 CA ARG A 13 19.655 -2.142 2.881 1.00 0.19 C ATOM 186 C ARG A 13 20.844 -1.961 1.931 1.00 0.19 C ATOM 187 O ARG A 13 21.973 -1.797 2.364 1.00 0.24 O ATOM 188 CB ARG A 13 18.926 -3.450 2.561 1.00 0.23 C ATOM 189 CG ARG A 13 18.047 -3.847 3.751 1.00 0.27 C ATOM 190 CD ARG A 13 16.963 -4.819 3.284 1.00 0.31 C ATOM 191 NE ARG A 13 15.731 -4.051 2.939 1.00 0.28 N ATOM 192 CZ ARG A 13 14.650 -4.676 2.603 1.00 0.30 C ATOM 193 NH1 ARG A 13 13.677 -4.772 3.446 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.540 -5.196 1.426 1.00 0.31 N ATOM 0 H ARG A 13 17.797 -1.236 2.325 1.00 0.17 H new ATOM 0 HA ARG A 13 20.025 -2.173 3.906 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.314 -3.329 1.667 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.648 -4.239 2.349 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.656 -4.310 4.527 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.590 -2.960 4.191 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.310 -5.381 2.417 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.746 -5.545 4.068 1.00 0.31 H new ATOM 0 HE ARG A 13 15.742 -3.031 2.968 1.00 0.28 H new ATOM 0 HH11 ARG A 13 13.763 -4.356 4.373 1.00 0.40 H new ATOM 0 HH12 ARG A 13 12.823 -5.264 3.185 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.307 -5.114 0.759 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.686 -5.688 1.164 1.00 0.31 H new ATOM 225 N LEU A 15 21.679 0.532 0.356 1.00 0.20 N ATOM 226 CA LEU A 15 22.301 1.843 0.677 1.00 0.25 C ATOM 227 C LEU A 15 23.079 1.708 1.987 1.00 0.26 C ATOM 228 O LEU A 15 24.221 2.122 2.083 1.00 0.31 O ATOM 229 CB LEU A 15 21.207 2.898 0.802 1.00 0.27 C ATOM 230 CG LEU A 15 20.633 3.243 -0.580 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.275 4.519 -1.103 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.861 2.120 -1.606 1.00 0.28 C ATOM 0 HA LEU A 15 22.987 2.148 -0.113 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.412 2.531 1.451 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.611 3.796 1.269 1.00 0.27 H new ATOM 0 HG LEU A 15 19.558 3.375 -0.454 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.863 4.758 -2.084 1.00 0.40 H new ATOM 0 HD12 LEU A 15 21.070 5.338 -0.414 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.352 4.376 -1.187 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.437 2.413 -2.566 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.930 1.943 -1.720 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.377 1.207 -1.259 1.00 0.28 H new ATOM 244 N ALA A 16 22.485 1.102 2.988 1.00 0.27 N ATOM 245 CA ALA A 16 23.212 0.913 4.276 1.00 0.30 C ATOM 246 C ALA A 16 24.508 0.151 3.989 1.00 0.27 C ATOM 247 O ALA A 16 25.552 0.463 4.526 1.00 0.35 O ATOM 248 CB ALA A 16 22.344 0.115 5.255 1.00 0.38 C ATOM 0 H ALA A 16 21.534 0.733 2.966 1.00 0.27 H new ATOM 0 HA ALA A 16 23.437 1.881 4.724 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.883 -0.019 6.193 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.416 0.656 5.443 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.115 -0.861 4.826 1.00 0.38 H new