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+ -166:sc= 0 (180deg=-0.0443) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.503 1.649 1.364 1.00 0.19 N ATOM 60 CA LEU A 5 8.374 1.189 2.472 1.00 0.20 C ATOM 61 C LEU A 5 9.279 0.071 1.958 1.00 0.19 C ATOM 62 O LEU A 5 10.464 0.051 2.222 1.00 0.27 O ATOM 63 CB LEU A 5 7.503 0.665 3.613 1.00 0.27 C ATOM 64 CG LEU A 5 6.920 1.846 4.396 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.589 2.282 3.779 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.695 1.428 5.850 1.00 0.51 C ATOM 0 HA LEU A 5 8.985 2.015 2.836 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.699 0.046 3.216 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.094 0.033 4.275 1.00 0.27 H new ATOM 0 HG LEU A 5 7.620 2.681 4.356 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.184 3.122 4.344 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.749 2.584 2.744 1.00 0.44 H new ATOM 0 HD13 LEU A 5 4.884 1.451 3.809 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.280 2.266 6.410 1.00 0.51 H new ATOM 0 HD22 LEU A 5 5.999 0.589 5.884 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.645 1.130 6.294 1.00 0.51 H new ATOM 78 N ALA A 6 8.725 -0.856 1.218 1.00 0.19 N ATOM 79 CA ALA A 6 9.548 -1.978 0.674 1.00 0.25 C ATOM 80 C ALA A 6 10.739 -1.405 -0.099 1.00 0.24 C ATOM 81 O ALA A 6 11.878 -1.781 0.121 1.00 0.32 O ATOM 82 CB ALA A 6 8.689 -2.830 -0.267 1.00 0.31 C ATOM 0 H ALA A 6 7.737 -0.884 0.967 1.00 0.19 H new ATOM 0 HA ALA A 6 9.911 -2.597 1.495 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.288 -3.649 -0.665 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.840 -3.235 0.283 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.328 -2.212 -1.089 1.00 0.31 H new ATOM 105 N LYS A 8 12.077 1.555 0.124 1.00 0.23 N ATOM 106 CA LYS A 8 12.962 2.195 1.137 1.00 0.25 C ATOM 107 C LYS A 8 13.664 1.094 1.934 1.00 0.27 C ATOM 108 O LYS A 8 14.862 1.133 2.151 1.00 0.33 O ATOM 109 CB LYS A 8 12.110 3.053 2.076 1.00 0.27 C ATOM 110 CG LYS A 8 12.330 4.543 1.774 1.00 0.29 C ATOM 111 CD LYS A 8 11.915 4.859 0.327 1.00 0.34 C ATOM 112 CE LYS A 8 10.827 5.932 0.322 1.00 0.38 C ATOM 113 NZ LYS A 8 9.565 5.367 0.879 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.704 2.827 0.649 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.056 2.801 1.956 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.372 2.841 3.113 1.00 0.27 H new ATOM 0 HG2 LYS A 8 11.750 5.152 2.468 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.378 4.801 1.924 1.00 0.29 H new ATOM 0 HD2 LYS A 8 12.779 5.202 -0.242 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.550 3.956 -0.162 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.146 6.790 0.914 1.00 0.38 H new ATOM 0 HE3 LYS A 8 10.660 6.290 -0.694 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.773 6.005 0.661 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 9.385 4.435 0.455 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 9.655 5.267 1.910 1.00 0.32 H new ATOM 127 N ALA A 9 12.920 0.106 2.358 1.00 0.26 N ATOM 128 CA ALA A 9 13.517 -1.015 3.136 1.00 0.28 C ATOM 129 C ALA A 9 14.662 -1.653 2.341 1.00 0.24 C ATOM 130 O ALA A 9 15.743 -1.869 2.861 1.00 0.24 O ATOM 131 CB ALA A 9 12.436 -2.067 3.410 1.00 0.32 C ATOM 0 H ALA A 9 11.916 0.029 2.196 1.00 0.26 H new ATOM 0 HA ALA A 9 13.909 -0.633 4.078 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.866 -2.891 3.979 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.625 -1.615 3.982 1.00 0.32 H new ATOM 0 HB3 ALA A 9 12.047 -2.444 2.464 1.00 0.32 H new ATOM 154 N PHE A 11 16.250 -0.357 -0.455 1.00 0.22 N ATOM 155 CA PHE A 11 17.292 0.674 -0.756 1.00 0.21 C ATOM 156 C PHE A 11 18.055 0.960 0.526 1.00 0.19 C ATOM 157 O PHE A 11 19.259 1.094 0.520 1.00 0.21 O ATOM 158 CB PHE A 11 16.603 1.931 -1.316 1.00 0.26 C ATOM 159 CG PHE A 11 17.300 3.225 -0.913 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.323 3.647 0.428 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.873 4.038 -1.903 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.910 4.871 0.770 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.467 5.258 -1.556 1.00 0.42 C ATOM 164 CZ PHE A 11 18.480 5.676 -0.221 1.00 0.49 C ATOM 0 HA PHE A 11 18.000 0.325 -1.508 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.571 1.866 -2.404 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.571 1.958 -0.968 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.887 3.025 1.196 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.856 3.722 -2.936 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.923 5.194 1.801 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.915 5.876 -2.320 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.931 6.621 0.044 1.00 0.49 H new ATOM 174 N ALA A 12 17.372 1.020 1.632 1.00 0.20 N ATOM 175 CA ALA A 12 18.072 1.278 2.913 1.00 0.20 C ATOM 176 C ALA A 12 19.200 0.252 3.098 1.00 0.17 C ATOM 177 O ALA A 12 20.261 0.580 3.586 1.00 0.21 O ATOM 178 CB ALA A 12 17.073 1.168 4.068 1.00 0.24 C ATOM 0 H ALA A 12 16.361 0.902 1.702 1.00 0.20 H new ATOM 0 HA ALA A 12 18.500 2.280 2.901 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.585 1.357 5.011 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.278 1.902 3.933 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.643 0.166 4.083 1.00 0.24 H new ATOM 184 N ARG A 13 18.986 -0.982 2.711 1.00 0.17 N ATOM 185 CA ARG A 13 20.060 -2.010 2.880 1.00 0.19 C ATOM 186 C ARG A 13 21.220 -1.733 1.910 1.00 0.19 C ATOM 187 O ARG A 13 22.330 -1.453 2.329 1.00 0.24 O ATOM 188 CB ARG A 13 19.482 -3.406 2.627 1.00 0.23 C ATOM 189 CG ARG A 13 20.474 -4.469 3.115 1.00 0.27 C ATOM 190 CD ARG A 13 21.276 -5.015 1.931 1.00 0.31 C ATOM 191 NE ARG A 13 22.247 -6.040 2.421 1.00 0.28 N ATOM 192 CZ ARG A 13 23.399 -5.677 2.895 1.00 0.30 C ATOM 193 NH1 ARG A 13 24.443 -5.696 2.141 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 23.506 -5.294 4.121 1.00 0.31 N ATOM 0 H ARG A 13 18.121 -1.320 2.289 1.00 0.17 H new ATOM 0 HA ARG A 13 20.442 -1.961 3.900 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.530 -3.516 3.147 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.282 -3.541 1.564 1.00 0.23 H new ATOM 0 HG2 ARG A 13 21.149 -4.037 3.854 1.00 0.27 H new ATOM 0 HG3 ARG A 13 19.938 -5.280 3.608 1.00 0.27 H new ATOM 0 HD2 ARG A 13 20.604 -5.457 1.195 1.00 0.31 H new ATOM 0 HD3 ARG A 13 21.807 -4.204 1.432 1.00 0.31 H new ATOM 0 HE ARG A 13 22.003 -7.030 2.383 1.00 0.28 H new ATOM 0 HH11 ARG A 13 24.365 -5.997 1.169 1.00 0.40 H new ATOM 0 HH12 ARG A 13 25.348 -5.410 2.515 1.00 0.40 H new ATOM 0 HH21 ARG A 13 22.683 -5.275 4.723 1.00 0.31 H new ATOM 0 HH22 ARG A 13 24.414 -5.010 4.489 1.00 0.31 H new ATOM 225 N LEU A 15 21.883 0.752 0.425 1.00 0.20 N ATOM 226 CA LEU A 15 22.387 2.117 0.740 1.00 0.25 C ATOM 227 C LEU A 15 23.111 2.092 2.090 1.00 0.26 C ATOM 228 O LEU A 15 24.263 2.466 2.191 1.00 0.31 O ATOM 229 CB LEU A 15 21.203 3.081 0.798 1.00 0.27 C ATOM 230 CG LEU A 15 20.641 3.343 -0.606 1.00 0.30 C ATOM 231 CD1 LEU A 15 21.203 4.647 -1.151 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.977 2.214 -1.590 1.00 0.28 C ATOM 0 HA LEU A 15 23.085 2.446 -0.030 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.422 2.666 1.435 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.517 4.022 1.250 1.00 0.27 H new ATOM 0 HG LEU A 15 19.557 3.399 -0.510 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.801 4.828 -2.148 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.922 5.468 -0.492 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.290 4.581 -1.205 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.557 2.447 -2.568 1.00 0.28 H new ATOM 0 HD22 LEU A 15 22.059 2.115 -1.674 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.554 1.277 -1.227 1.00 0.28 H new ATOM 244 N ALA A 16 22.457 1.635 3.127 1.00 0.27 N ATOM 245 CA ALA A 16 23.125 1.578 4.459 1.00 0.30 C ATOM 246 C ALA A 16 24.391 0.720 4.347 1.00 0.27 C ATOM 247 O ALA A 16 25.361 0.929 5.050 1.00 0.35 O ATOM 248 CB ALA A 16 22.169 0.958 5.483 1.00 0.38 C ATOM 0 H ALA A 16 21.494 1.301 3.108 1.00 0.27 H new ATOM 0 HA ALA A 16 23.393 2.584 4.783 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.657 0.916 6.457 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.268 1.567 5.554 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.902 -0.050 5.167 1.00 0.38 H new