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+ 152:sc= -0.273 (180deg=-1.52!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.409 1.887 1.370 1.00 0.19 N ATOM 60 CA LEU A 5 8.289 1.452 2.485 1.00 0.20 C ATOM 61 C LEU A 5 9.191 0.326 1.986 1.00 0.19 C ATOM 62 O LEU A 5 10.386 0.328 2.216 1.00 0.27 O ATOM 63 CB LEU A 5 7.431 0.946 3.646 1.00 0.27 C ATOM 64 CG LEU A 5 6.828 2.135 4.403 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.511 2.557 3.752 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.562 1.734 5.855 1.00 0.51 C ATOM 0 HA LEU A 5 8.896 2.289 2.829 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.636 0.302 3.269 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.037 0.342 4.322 1.00 0.27 H new ATOM 0 HG LEU A 5 7.530 2.968 4.371 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.090 3.402 4.297 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.693 2.847 2.717 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.809 1.723 3.777 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.133 2.579 6.393 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.864 0.897 5.879 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.499 1.440 6.329 1.00 0.51 H new ATOM 78 N ALA A 6 8.624 -0.631 1.293 1.00 0.19 N ATOM 79 CA ALA A 6 9.440 -1.763 0.760 1.00 0.25 C ATOM 80 C ALA A 6 10.658 -1.202 0.020 1.00 0.24 C ATOM 81 O ALA A 6 11.785 -1.602 0.261 1.00 0.32 O ATOM 82 CB ALA A 6 8.587 -2.591 -0.206 1.00 0.31 C ATOM 0 H ALA A 6 7.629 -0.676 1.074 1.00 0.19 H new ATOM 0 HA ALA A 6 9.774 -2.396 1.582 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.179 -3.418 -0.597 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.718 -2.984 0.322 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.256 -1.960 -1.031 1.00 0.31 H new ATOM 105 N LYS A 8 12.091 1.718 0.317 1.00 0.23 N ATOM 106 CA LYS A 8 12.987 2.301 1.355 1.00 0.25 C ATOM 107 C LYS A 8 13.631 1.166 2.153 1.00 0.27 C ATOM 108 O LYS A 8 14.821 1.166 2.405 1.00 0.33 O ATOM 109 CB LYS A 8 12.161 3.192 2.287 1.00 0.27 C ATOM 110 CG LYS A 8 11.717 4.446 1.527 1.00 0.29 C ATOM 111 CD LYS A 8 10.498 5.067 2.219 1.00 0.34 C ATOM 112 CE LYS A 8 9.822 6.064 1.274 1.00 0.38 C ATOM 113 NZ LYS A 8 9.462 5.367 0.004 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.768 2.899 0.885 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.291 2.647 2.653 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.752 3.472 3.159 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.533 5.168 1.490 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.471 4.190 0.497 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.793 4.286 2.505 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.805 5.571 3.136 1.00 0.34 H new ATOM 0 HE2 LYS A 8 8.929 6.479 1.741 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.491 6.899 1.068 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.636 5.831 -0.425 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 10.265 5.411 -0.656 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.234 4.373 0.206 1.00 0.32 H new ATOM 127 N ALA A 9 12.851 0.193 2.539 1.00 0.26 N ATOM 128 CA ALA A 9 13.411 -0.951 3.313 1.00 0.28 C ATOM 129 C ALA A 9 14.548 -1.609 2.519 1.00 0.24 C ATOM 130 O ALA A 9 15.596 -1.916 3.060 1.00 0.24 O ATOM 131 CB ALA A 9 12.304 -1.979 3.576 1.00 0.32 C ATOM 0 H ALA A 9 11.850 0.141 2.352 1.00 0.26 H new ATOM 0 HA ALA A 9 13.803 -0.587 4.263 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.712 -2.816 4.142 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.502 -1.512 4.147 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.910 -2.341 2.626 1.00 0.32 H new ATOM 154 N PHE A 11 16.198 -0.253 -0.293 1.00 0.22 N ATOM 155 CA PHE A 11 17.254 0.760 -0.604 1.00 0.21 C ATOM 156 C PHE A 11 18.076 1.000 0.654 1.00 0.19 C ATOM 157 O PHE A 11 19.274 1.196 0.594 1.00 0.21 O ATOM 158 CB PHE A 11 16.585 2.044 -1.122 1.00 0.26 C ATOM 159 CG PHE A 11 17.111 3.284 -0.428 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.810 4.250 -1.160 1.00 0.38 C ATOM 161 CD2 PHE A 11 16.855 3.490 0.931 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.248 5.421 -0.530 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.304 4.654 1.563 1.00 0.42 C ATOM 164 CZ PHE A 11 17.997 5.622 0.831 1.00 0.49 C ATOM 0 HA PHE A 11 17.927 0.407 -1.385 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.753 2.132 -2.195 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.507 1.976 -0.973 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.011 4.093 -2.209 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.309 2.748 1.494 1.00 0.33 H new ATOM 0 HE1 PHE A 11 18.781 6.171 -1.096 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.115 4.805 2.616 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.338 6.525 1.316 1.00 0.49 H new ATOM 174 N ALA A 12 17.454 0.946 1.797 1.00 0.20 N ATOM 175 CA ALA A 12 18.210 1.140 3.056 1.00 0.20 C ATOM 176 C ALA A 12 19.300 0.068 3.145 1.00 0.17 C ATOM 177 O ALA A 12 20.428 0.348 3.487 1.00 0.21 O ATOM 178 CB ALA A 12 17.257 1.011 4.246 1.00 0.24 C ATOM 0 H ALA A 12 16.455 0.776 1.910 1.00 0.20 H new ATOM 0 HA ALA A 12 18.666 2.130 3.071 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.812 1.153 5.173 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.476 1.768 4.170 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.803 0.020 4.243 1.00 0.24 H new ATOM 184 N ARG A 13 18.971 -1.158 2.827 1.00 0.17 N ATOM 185 CA ARG A 13 19.991 -2.247 2.897 1.00 0.19 C ATOM 186 C ARG A 13 21.155 -1.952 1.942 1.00 0.19 C ATOM 187 O ARG A 13 22.289 -1.789 2.358 1.00 0.24 O ATOM 188 CB ARG A 13 19.340 -3.576 2.499 1.00 0.23 C ATOM 189 CG ARG A 13 18.162 -3.881 3.426 1.00 0.27 C ATOM 190 CD ARG A 13 17.415 -5.114 2.908 1.00 0.31 C ATOM 191 NE ARG A 13 18.204 -6.346 3.221 1.00 0.28 N ATOM 192 CZ ARG A 13 18.393 -6.698 4.453 1.00 0.30 C ATOM 193 NH1 ARG A 13 17.527 -7.451 5.046 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.444 -6.296 5.086 1.00 0.31 N ATOM 0 H ARG A 13 18.043 -1.451 2.523 1.00 0.17 H new ATOM 0 HA ARG A 13 20.374 -2.306 3.916 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.997 -3.527 1.466 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.074 -4.380 2.553 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.519 -4.058 4.440 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.488 -3.025 3.470 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.429 -5.175 3.368 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.260 -5.033 1.832 1.00 0.31 H new ATOM 0 HE ARG A 13 18.593 -6.909 2.464 1.00 0.28 H new ATOM 0 HH11 ARG A 13 16.697 -7.767 4.544 1.00 0.40 H new ATOM 0 HH12 ARG A 13 17.673 -7.730 6.016 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.126 -5.701 4.616 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.592 -6.574 6.056 1.00 0.31 H new ATOM 225 N LEU A 15 21.923 0.749 0.199 1.00 0.20 N ATOM 226 CA LEU A 15 22.581 2.061 0.438 1.00 0.25 C ATOM 227 C LEU A 15 23.212 2.108 1.837 1.00 0.26 C ATOM 228 O LEU A 15 24.319 2.592 1.996 1.00 0.31 O ATOM 229 CB LEU A 15 21.549 3.181 0.240 1.00 0.27 C ATOM 230 CG LEU A 15 21.378 3.440 -1.264 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.385 2.438 -1.854 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.860 4.858 -1.482 1.00 0.28 C ATOM 0 HA LEU A 15 23.391 2.202 -0.278 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.595 2.897 0.684 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.878 4.090 0.744 1.00 0.27 H new ATOM 0 HG LEU A 15 22.342 3.324 -1.759 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.268 2.627 -2.921 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.758 1.425 -1.704 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.420 2.547 -1.358 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.739 5.041 -2.550 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.898 4.975 -0.982 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.572 5.573 -1.070 1.00 0.28 H new ATOM 244 N ALA A 16 22.559 1.594 2.849 1.00 0.27 N ATOM 245 CA ALA A 16 23.193 1.614 4.204 1.00 0.30 C ATOM 246 C ALA A 16 24.457 0.749 4.162 1.00 0.27 C ATOM 247 O ALA A 16 25.421 1.003 4.858 1.00 0.35 O ATOM 248 CB ALA A 16 22.222 1.062 5.254 1.00 0.38 C ATOM 0 H ALA A 16 21.633 1.169 2.800 1.00 0.27 H new ATOM 0 HA ALA A 16 23.447 2.639 4.475 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.697 1.083 6.235 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.321 1.675 5.274 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.957 0.036 5.001 1.00 0.38 H new