USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.592 1.880 1.453 1.00 0.19 N ATOM 60 CA LEU A 5 8.367 1.317 2.588 1.00 0.20 C ATOM 61 C LEU A 5 9.201 0.151 2.057 1.00 0.19 C ATOM 62 O LEU A 5 10.379 0.040 2.333 1.00 0.27 O ATOM 63 CB LEU A 5 7.402 0.816 3.669 1.00 0.27 C ATOM 64 CG LEU A 5 6.919 1.993 4.527 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.735 2.685 3.851 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.481 1.475 5.899 1.00 0.51 C ATOM 0 HA LEU A 5 9.015 2.077 3.023 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.550 0.319 3.205 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.899 0.077 4.297 1.00 0.27 H new ATOM 0 HG LEU A 5 7.735 2.707 4.642 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.400 3.519 4.468 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.041 3.057 2.873 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.919 1.973 3.729 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.137 2.310 6.510 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.670 0.758 5.775 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.324 0.988 6.390 1.00 0.51 H new ATOM 78 N ALA A 6 8.589 -0.706 1.279 1.00 0.19 N ATOM 79 CA ALA A 6 9.329 -1.866 0.699 1.00 0.25 C ATOM 80 C ALA A 6 10.562 -1.351 -0.053 1.00 0.24 C ATOM 81 O ALA A 6 11.672 -1.801 0.169 1.00 0.32 O ATOM 82 CB ALA A 6 8.407 -2.618 -0.267 1.00 0.31 C ATOM 0 H ALA A 6 7.604 -0.651 1.020 1.00 0.19 H new ATOM 0 HA ALA A 6 9.647 -2.541 1.494 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.942 -3.466 -0.694 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.530 -2.976 0.272 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.093 -1.947 -1.067 1.00 0.31 H new ATOM 105 N LYS A 8 12.076 1.583 0.214 1.00 0.23 N ATOM 106 CA LYS A 8 12.982 2.153 1.251 1.00 0.25 C ATOM 107 C LYS A 8 13.632 1.001 2.023 1.00 0.27 C ATOM 108 O LYS A 8 14.825 0.993 2.265 1.00 0.33 O ATOM 109 CB LYS A 8 12.172 3.025 2.209 1.00 0.27 C ATOM 110 CG LYS A 8 11.949 4.401 1.576 1.00 0.29 C ATOM 111 CD LYS A 8 11.116 5.270 2.524 1.00 0.34 C ATOM 112 CE LYS A 8 10.970 6.676 1.936 1.00 0.38 C ATOM 113 NZ LYS A 8 10.171 7.524 2.873 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.753 2.763 0.780 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.214 2.553 2.427 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.699 3.129 3.157 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.907 4.880 1.374 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.438 4.295 0.619 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.133 4.823 2.674 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.595 5.322 3.502 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.953 7.119 1.775 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.479 6.627 0.964 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 10.070 8.480 2.476 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.229 7.103 3.005 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 10.657 7.580 3.791 1.00 0.32 H new ATOM 127 N ALA A 9 12.849 0.025 2.401 1.00 0.26 N ATOM 128 CA ALA A 9 13.402 -1.140 3.152 1.00 0.28 C ATOM 129 C ALA A 9 14.566 -1.769 2.372 1.00 0.24 C ATOM 130 O ALA A 9 15.630 -2.003 2.917 1.00 0.24 O ATOM 131 CB ALA A 9 12.296 -2.182 3.350 1.00 0.32 C ATOM 0 H ALA A 9 11.846 -0.015 2.221 1.00 0.26 H new ATOM 0 HA ALA A 9 13.769 -0.801 4.121 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.694 -3.036 3.898 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.476 -1.739 3.915 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.930 -2.514 2.378 1.00 0.32 H new ATOM 154 N PHE A 11 16.187 -0.441 -0.395 1.00 0.22 N ATOM 155 CA PHE A 11 17.210 0.604 -0.701 1.00 0.21 C ATOM 156 C PHE A 11 18.023 0.867 0.561 1.00 0.19 C ATOM 157 O PHE A 11 19.215 1.093 0.504 1.00 0.21 O ATOM 158 CB PHE A 11 16.496 1.863 -1.222 1.00 0.26 C ATOM 159 CG PHE A 11 16.962 3.123 -0.524 1.00 0.30 C ATOM 160 CD1 PHE A 11 16.713 3.308 0.838 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.607 4.122 -1.258 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.105 4.492 1.471 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.006 5.305 -0.624 1.00 0.42 C ATOM 164 CZ PHE A 11 17.752 5.492 0.738 1.00 0.49 C ATOM 0 HA PHE A 11 17.900 0.277 -1.479 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.671 1.959 -2.294 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.421 1.751 -1.083 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.216 2.534 1.404 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.797 3.982 -2.312 1.00 0.33 H new ATOM 0 HE1 PHE A 11 16.908 4.634 2.523 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.511 6.075 -1.188 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.055 6.408 1.224 1.00 0.49 H new ATOM 174 N ALA A 12 17.400 0.797 1.703 1.00 0.20 N ATOM 175 CA ALA A 12 18.151 1.011 2.963 1.00 0.20 C ATOM 176 C ALA A 12 19.266 -0.033 3.052 1.00 0.17 C ATOM 177 O ALA A 12 20.380 0.270 3.415 1.00 0.21 O ATOM 178 CB ALA A 12 17.201 0.860 4.153 1.00 0.24 C ATOM 0 H ALA A 12 16.405 0.601 1.815 1.00 0.20 H new ATOM 0 HA ALA A 12 18.582 2.012 2.978 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.752 1.017 5.080 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.402 1.597 4.076 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.772 -0.142 4.151 1.00 0.24 H new ATOM 184 N ARG A 13 18.973 -1.259 2.711 1.00 0.17 N ATOM 185 CA ARG A 13 20.019 -2.323 2.775 1.00 0.19 C ATOM 186 C ARG A 13 21.186 -1.973 1.839 1.00 0.19 C ATOM 187 O ARG A 13 22.309 -1.790 2.273 1.00 0.24 O ATOM 188 CB ARG A 13 19.404 -3.663 2.356 1.00 0.23 C ATOM 189 CG ARG A 13 18.262 -4.031 3.311 1.00 0.27 C ATOM 190 CD ARG A 13 17.591 -5.324 2.839 1.00 0.31 C ATOM 191 NE ARG A 13 18.508 -6.482 3.070 1.00 0.28 N ATOM 192 CZ ARG A 13 18.764 -6.882 4.276 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.157 -7.919 4.751 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.625 -6.246 5.000 1.00 0.31 N ATOM 0 H ARG A 13 18.056 -1.571 2.391 1.00 0.17 H new ATOM 0 HA ARG A 13 20.396 -2.396 3.795 1.00 0.19 H new ATOM 0 HB2 ARG A 13 19.030 -3.598 1.334 1.00 0.23 H new ATOM 0 HB3 ARG A 13 20.166 -4.443 2.367 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.648 -4.158 4.323 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.531 -3.223 3.348 1.00 0.27 H new ATOM 0 HD2 ARG A 13 16.655 -5.476 3.376 1.00 0.31 H new ATOM 0 HD3 ARG A 13 17.342 -5.250 1.780 1.00 0.31 H new ATOM 0 HE ARG A 13 18.934 -6.959 2.275 1.00 0.28 H new ATOM 0 HH11 ARG A 13 17.479 -8.420 4.177 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.356 -8.236 5.700 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.104 -5.428 4.623 1.00 0.31 H new ATOM 0 HH22 ARG A 13 19.826 -6.562 5.949 1.00 0.31 H new ATOM 225 N LEU A 15 21.853 0.778 0.249 1.00 0.20 N ATOM 226 CA LEU A 15 22.431 2.130 0.505 1.00 0.25 C ATOM 227 C LEU A 15 22.987 2.244 1.936 1.00 0.26 C ATOM 228 O LEU A 15 24.048 2.805 2.138 1.00 0.31 O ATOM 229 CB LEU A 15 21.352 3.189 0.235 1.00 0.27 C ATOM 230 CG LEU A 15 21.203 3.376 -1.284 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.247 2.324 -1.848 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.653 4.769 -1.574 1.00 0.28 C ATOM 0 HA LEU A 15 23.273 2.294 -0.168 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.402 2.879 0.671 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.625 4.133 0.706 1.00 0.27 H new ATOM 0 HG LEU A 15 22.179 3.262 -1.755 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.147 2.463 -2.924 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.642 1.328 -1.646 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.270 2.430 -1.376 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.547 4.902 -2.651 1.00 0.28 H new ATOM 0 HD22 LEU A 15 19.679 4.882 -1.097 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.339 5.520 -1.182 1.00 0.28 H new ATOM 244 N ALA A 16 22.322 1.706 2.928 1.00 0.27 N ATOM 245 CA ALA A 16 22.884 1.798 4.315 1.00 0.30 C ATOM 246 C ALA A 16 24.206 1.027 4.359 1.00 0.27 C ATOM 247 O ALA A 16 25.091 1.329 5.133 1.00 0.35 O ATOM 248 CB ALA A 16 21.903 1.196 5.326 1.00 0.38 C ATOM 0 H ALA A 16 21.431 1.216 2.844 1.00 0.27 H new ATOM 0 HA ALA A 16 23.050 2.844 4.573 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.323 1.269 6.329 1.00 0.38 H new ATOM 0 HB2 ALA A 16 20.960 1.741 5.287 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.727 0.148 5.082 1.00 0.38 H new