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 7.784 1.583 1.607 1.00 0.19 N ATOM 60 CA LEU A 5 8.724 0.953 2.575 1.00 0.20 C ATOM 61 C LEU A 5 9.545 -0.135 1.882 1.00 0.19 C ATOM 62 O LEU A 5 10.748 -0.197 2.027 1.00 0.27 O ATOM 63 CB LEU A 5 7.938 0.390 3.761 1.00 0.27 C ATOM 64 CG LEU A 5 7.069 -0.787 3.333 1.00 0.36 C ATOM 65 CD1 LEU A 5 7.915 -2.057 3.313 1.00 0.44 C ATOM 66 CD2 LEU A 5 5.919 -0.962 4.329 1.00 0.51 C ATOM 0 HA LEU A 5 9.419 1.704 2.950 1.00 0.20 H new ATOM 0 HB2 LEU A 5 8.629 0.071 4.541 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.311 1.172 4.190 1.00 0.27 H new ATOM 0 HG LEU A 5 6.664 -0.598 2.339 1.00 0.36 H new ATOM 0 HD11 LEU A 5 7.297 -2.901 3.007 1.00 0.44 H new ATOM 0 HD12 LEU A 5 8.737 -1.935 2.608 1.00 0.44 H new ATOM 0 HD13 LEU A 5 8.316 -2.243 4.309 1.00 0.44 H new ATOM 0 HD21 LEU A 5 5.298 -1.804 4.023 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.324 -1.153 5.323 1.00 0.51 H new ATOM 0 HD23 LEU A 5 5.316 -0.055 4.351 1.00 0.51 H new ATOM 78 N ALA A 6 8.913 -0.980 1.124 1.00 0.19 N ATOM 79 CA ALA A 6 9.672 -2.054 0.413 1.00 0.25 C ATOM 80 C ALA A 6 10.861 -1.421 -0.319 1.00 0.24 C ATOM 81 O ALA A 6 11.995 -1.847 -0.181 1.00 0.32 O ATOM 82 CB ALA A 6 8.751 -2.744 -0.599 1.00 0.31 C ATOM 0 H ALA A 6 7.906 -0.979 0.962 1.00 0.19 H new ATOM 0 HA ALA A 6 10.033 -2.791 1.130 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.303 -3.527 -1.118 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.901 -3.184 -0.077 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.393 -2.012 -1.323 1.00 0.31 H new ATOM 105 N LYS A 8 12.053 1.846 0.018 1.00 0.23 N ATOM 106 CA LYS A 8 12.872 2.588 1.026 1.00 0.25 C ATOM 107 C LYS A 8 13.657 1.595 1.892 1.00 0.27 C ATOM 108 O LYS A 8 14.853 1.729 2.089 1.00 0.33 O ATOM 109 CB LYS A 8 11.938 3.416 1.912 1.00 0.27 C ATOM 110 CG LYS A 8 11.375 4.593 1.106 1.00 0.29 C ATOM 111 CD LYS A 8 10.138 5.150 1.817 1.00 0.34 C ATOM 112 CE LYS A 8 9.588 6.350 1.041 1.00 0.38 C ATOM 113 NZ LYS A 8 8.476 6.971 1.822 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.576 3.245 0.514 1.00 0.25 H new ATOM 0 HB2 LYS A 8 11.124 2.793 2.282 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.479 3.784 2.784 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.130 5.372 1.003 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.114 4.267 0.099 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.374 4.376 1.897 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.396 5.450 2.833 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.379 7.080 0.868 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.228 6.032 0.063 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.098 7.787 1.299 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 7.720 6.272 1.965 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.835 7.287 2.746 1.00 0.32 H new ATOM 127 N ALA A 9 12.992 0.592 2.400 1.00 0.26 N ATOM 128 CA ALA A 9 13.680 -0.421 3.248 1.00 0.28 C ATOM 129 C ALA A 9 14.730 -1.156 2.413 1.00 0.24 C ATOM 130 O ALA A 9 15.841 -1.380 2.857 1.00 0.24 O ATOM 131 CB ALA A 9 12.651 -1.422 3.780 1.00 0.32 C ATOM 0 H ALA A 9 11.994 0.431 2.262 1.00 0.26 H new ATOM 0 HA ALA A 9 14.169 0.075 4.086 1.00 0.28 H new ATOM 0 HB1 ALA A 9 13.153 -2.164 4.401 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.905 -0.895 4.375 1.00 0.32 H new ATOM 0 HB3 ALA A 9 12.162 -1.920 2.943 1.00 0.32 H new ATOM 154 N PHE A 11 16.248 -0.050 -0.330 1.00 0.22 N ATOM 155 CA PHE A 11 17.343 0.930 -0.602 1.00 0.21 C ATOM 156 C PHE A 11 18.094 1.146 0.710 1.00 0.19 C ATOM 157 O PHE A 11 19.307 1.201 0.745 1.00 0.21 O ATOM 158 CB PHE A 11 16.714 2.230 -1.137 1.00 0.26 C ATOM 159 CG PHE A 11 17.370 3.474 -0.566 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.223 3.796 0.789 1.00 0.38 C ATOM 161 CD2 PHE A 11 18.090 4.328 -1.408 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.790 4.967 1.300 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.662 5.500 -0.893 1.00 0.42 C ATOM 164 CZ PHE A 11 18.509 5.820 0.459 1.00 0.49 C ATOM 0 HA PHE A 11 18.047 0.573 -1.354 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.794 2.248 -2.224 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.651 2.241 -0.896 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.669 3.137 1.442 1.00 0.38 H new ATOM 0 HD2 PHE A 11 18.205 4.085 -2.454 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.672 5.212 2.345 1.00 0.47 H new ATOM 0 HE2 PHE A 11 19.222 6.157 -1.542 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.946 6.726 0.853 1.00 0.49 H new ATOM 174 N ALA A 12 17.373 1.227 1.797 1.00 0.20 N ATOM 175 CA ALA A 12 18.029 1.407 3.117 1.00 0.20 C ATOM 176 C ALA A 12 18.962 0.224 3.371 1.00 0.17 C ATOM 177 O ALA A 12 19.860 0.299 4.181 1.00 0.21 O ATOM 178 CB ALA A 12 16.961 1.471 4.213 1.00 0.24 C ATOM 0 H ALA A 12 16.355 1.176 1.823 1.00 0.20 H new ATOM 0 HA ALA A 12 18.603 2.334 3.125 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.442 1.603 5.182 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.293 2.311 4.022 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.387 0.544 4.216 1.00 0.24 H new ATOM 184 N ARG A 13 18.760 -0.869 2.681 1.00 0.17 N ATOM 185 CA ARG A 13 19.647 -2.051 2.875 1.00 0.19 C ATOM 186 C ARG A 13 20.885 -1.891 1.990 1.00 0.19 C ATOM 187 O ARG A 13 21.990 -1.774 2.479 1.00 0.24 O ATOM 188 CB ARG A 13 18.895 -3.332 2.487 1.00 0.23 C ATOM 189 CG ARG A 13 17.920 -3.727 3.600 1.00 0.27 C ATOM 190 CD ARG A 13 18.696 -4.288 4.794 1.00 0.31 C ATOM 191 NE ARG A 13 18.367 -3.498 6.018 1.00 0.28 N ATOM 192 CZ ARG A 13 18.925 -2.346 6.220 1.00 0.30 C ATOM 193 NH1 ARG A 13 18.479 -1.300 5.609 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 19.927 -2.249 7.030 1.00 0.31 N ATOM 0 H ARG A 13 18.018 -0.992 1.992 1.00 0.17 H new ATOM 0 HA ARG A 13 19.947 -2.120 3.921 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.351 -3.176 1.555 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.605 -4.140 2.311 1.00 0.23 H new ATOM 0 HG2 ARG A 13 17.336 -2.860 3.909 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.215 -4.471 3.231 1.00 0.27 H new ATOM 0 HD2 ARG A 13 18.442 -5.337 4.946 1.00 0.31 H new ATOM 0 HD3 ARG A 13 19.767 -4.245 4.598 1.00 0.31 H new ATOM 0 HE ARG A 13 17.701 -3.866 6.697 1.00 0.28 H new ATOM 0 HH11 ARG A 13 17.689 -1.381 4.969 1.00 0.40 H new ATOM 0 HH12 ARG A 13 18.917 -0.392 5.766 1.00 0.40 H new ATOM 0 HH21 ARG A 13 20.278 -3.078 7.509 1.00 0.31 H new ATOM 0 HH22 ARG A 13 20.367 -1.343 7.190 1.00 0.31 H new ATOM 225 N LEU A 15 21.934 0.622 0.433 1.00 0.20 N ATOM 226 CA LEU A 15 22.639 1.895 0.725 1.00 0.25 C ATOM 227 C LEU A 15 23.109 1.923 2.185 1.00 0.26 C ATOM 228 O LEU A 15 23.962 2.710 2.547 1.00 0.31 O ATOM 229 CB LEU A 15 21.701 3.071 0.409 1.00 0.27 C ATOM 230 CG LEU A 15 21.640 3.271 -1.113 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.570 2.361 -1.713 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.300 4.726 -1.423 1.00 0.28 C ATOM 0 HA LEU A 15 23.527 1.980 0.099 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.704 2.873 0.802 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.060 3.979 0.893 1.00 0.27 H new ATOM 0 HG LEU A 15 22.609 3.022 -1.546 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.531 2.507 -2.792 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.814 1.321 -1.496 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.600 2.604 -1.279 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.257 4.867 -2.503 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.333 4.975 -0.986 1.00 0.28 H new ATOM 0 HD23 LEU A 15 22.067 5.376 -1.002 1.00 0.28 H new ATOM 244 N ALA A 16 22.600 1.051 3.023 1.00 0.27 N ATOM 245 CA ALA A 16 23.072 1.031 4.442 1.00 0.30 C ATOM 246 C ALA A 16 24.544 0.612 4.460 1.00 0.27 C ATOM 247 O ALA A 16 25.370 1.243 5.089 1.00 0.35 O ATOM 248 CB ALA A 16 22.245 0.038 5.263 1.00 0.38 C ATOM 0 H ALA A 16 21.887 0.361 2.789 1.00 0.27 H new ATOM 0 HA ALA A 16 22.956 2.023 4.879 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.600 0.034 6.294 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.196 0.333 5.241 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.350 -0.961 4.839 1.00 0.38 H new