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+ -136:sc= -0.242 (180deg=-1.33!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.715 2.102 1.296 1.00 0.19 N ATOM 60 CA LEU A 5 8.464 1.534 2.447 1.00 0.20 C ATOM 61 C LEU A 5 9.233 0.306 1.966 1.00 0.19 C ATOM 62 O LEU A 5 10.417 0.171 2.212 1.00 0.27 O ATOM 63 CB LEU A 5 7.485 1.140 3.554 1.00 0.27 C ATOM 64 CG LEU A 5 7.309 2.322 4.521 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.893 2.896 4.415 1.00 0.44 C ATOM 66 CD2 LEU A 5 7.551 1.842 5.950 1.00 0.51 C ATOM 0 HA LEU A 5 9.160 2.273 2.845 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.523 0.862 3.123 1.00 0.27 H new ATOM 0 HB3 LEU A 5 7.858 0.268 4.091 1.00 0.27 H new ATOM 0 HG LEU A 5 8.025 3.101 4.260 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.786 3.732 5.107 1.00 0.44 H new ATOM 0 HD12 LEU A 5 5.716 3.243 3.397 1.00 0.44 H new ATOM 0 HD13 LEU A 5 5.167 2.123 4.666 1.00 0.44 H new ATOM 0 HD21 LEU A 5 7.427 2.677 6.640 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.835 1.058 6.197 1.00 0.51 H new ATOM 0 HD23 LEU A 5 8.564 1.448 6.035 1.00 0.51 H new ATOM 78 N ALA A 6 8.575 -0.579 1.257 1.00 0.19 N ATOM 79 CA ALA A 6 9.279 -1.784 0.733 1.00 0.25 C ATOM 80 C ALA A 6 10.520 -1.319 -0.036 1.00 0.24 C ATOM 81 O ALA A 6 11.621 -1.786 0.197 1.00 0.32 O ATOM 82 CB ALA A 6 8.342 -2.555 -0.201 1.00 0.31 C ATOM 0 H ALA A 6 7.585 -0.517 1.021 1.00 0.19 H new ATOM 0 HA ALA A 6 9.574 -2.439 1.552 1.00 0.25 H new ATOM 0 HB1 ALA A 6 8.855 -3.436 -0.585 1.00 0.31 H new ATOM 0 HB2 ALA A 6 7.453 -2.864 0.349 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.050 -1.914 -1.033 1.00 0.31 H new ATOM 105 N LYS A 8 12.011 1.593 0.195 1.00 0.23 N ATOM 106 CA LYS A 8 12.883 2.207 1.238 1.00 0.25 C ATOM 107 C LYS A 8 13.613 1.091 1.987 1.00 0.27 C ATOM 108 O LYS A 8 14.813 1.139 2.198 1.00 0.33 O ATOM 109 CB LYS A 8 12.005 2.979 2.228 1.00 0.27 C ATOM 110 CG LYS A 8 12.360 4.471 2.207 1.00 0.29 C ATOM 111 CD LYS A 8 11.448 5.215 1.218 1.00 0.34 C ATOM 112 CE LYS A 8 11.930 4.987 -0.217 1.00 0.38 C ATOM 113 NZ LYS A 8 13.335 5.471 -0.343 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.603 2.882 0.776 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.954 2.845 1.973 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.142 2.580 3.233 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.249 4.894 3.206 1.00 0.29 H new ATOM 0 HG3 LYS A 8 13.404 4.601 1.920 1.00 0.29 H new ATOM 0 HD2 LYS A 8 10.421 4.865 1.325 1.00 0.34 H new ATOM 0 HD3 LYS A 8 11.447 6.281 1.444 1.00 0.34 H new ATOM 0 HE2 LYS A 8 11.873 3.928 -0.469 1.00 0.38 H new ATOM 0 HE3 LYS A 8 11.286 5.517 -0.919 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 13.438 6.011 -1.226 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 13.565 6.083 0.466 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 13.983 4.657 -0.357 1.00 0.32 H new ATOM 127 N ALA A 9 12.877 0.089 2.389 1.00 0.26 N ATOM 128 CA ALA A 9 13.474 -1.052 3.136 1.00 0.28 C ATOM 129 C ALA A 9 14.627 -1.673 2.338 1.00 0.24 C ATOM 130 O ALA A 9 15.720 -1.840 2.848 1.00 0.24 O ATOM 131 CB ALA A 9 12.390 -2.107 3.390 1.00 0.32 C ATOM 0 H ALA A 9 11.873 0.014 2.228 1.00 0.26 H new ATOM 0 HA ALA A 9 13.869 -0.690 4.086 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.820 -2.946 3.937 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.584 -1.666 3.977 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.995 -2.459 2.437 1.00 0.32 H new ATOM 154 N PHE A 11 16.173 -0.392 -0.401 1.00 0.22 N ATOM 155 CA PHE A 11 17.183 0.666 -0.705 1.00 0.21 C ATOM 156 C PHE A 11 17.968 0.937 0.568 1.00 0.19 C ATOM 157 O PHE A 11 19.174 1.034 0.545 1.00 0.21 O ATOM 158 CB PHE A 11 16.445 1.910 -1.230 1.00 0.26 C ATOM 159 CG PHE A 11 17.089 3.217 -0.797 1.00 0.30 C ATOM 160 CD1 PHE A 11 17.081 3.609 0.551 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.646 4.068 -1.765 1.00 0.33 C ATOM 162 CE1 PHE A 11 17.622 4.844 0.925 1.00 0.47 C ATOM 163 CE2 PHE A 11 18.195 5.299 -1.383 1.00 0.42 C ATOM 164 CZ PHE A 11 18.177 5.689 -0.040 1.00 0.49 C ATOM 0 HA PHE A 11 17.888 0.359 -1.477 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.412 1.872 -2.319 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.413 1.887 -0.879 1.00 0.26 H new ATOM 0 HD1 PHE A 11 16.657 2.957 1.300 1.00 0.38 H new ATOM 0 HD2 PHE A 11 17.651 3.774 -2.804 1.00 0.33 H new ATOM 0 HE1 PHE A 11 17.611 5.145 1.962 1.00 0.47 H new ATOM 0 HE2 PHE A 11 18.633 5.948 -2.127 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.592 6.643 0.251 1.00 0.49 H new ATOM 174 N ALA A 12 17.304 1.013 1.687 1.00 0.20 N ATOM 175 CA ALA A 12 18.034 1.244 2.958 1.00 0.20 C ATOM 176 C ALA A 12 19.084 0.141 3.138 1.00 0.17 C ATOM 177 O ALA A 12 20.186 0.393 3.577 1.00 0.21 O ATOM 178 CB ALA A 12 17.050 1.217 4.128 1.00 0.24 C ATOM 0 H ALA A 12 16.292 0.925 1.774 1.00 0.20 H new ATOM 0 HA ALA A 12 18.525 2.217 2.930 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.589 1.387 5.060 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.303 1.999 3.993 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.556 0.246 4.166 1.00 0.24 H new ATOM 184 N ARG A 13 18.753 -1.080 2.793 1.00 0.17 N ATOM 185 CA ARG A 13 19.743 -2.189 2.945 1.00 0.19 C ATOM 186 C ARG A 13 20.965 -1.902 2.067 1.00 0.19 C ATOM 187 O ARG A 13 22.062 -1.707 2.557 1.00 0.24 O ATOM 188 CB ARG A 13 19.092 -3.509 2.524 1.00 0.23 C ATOM 189 CG ARG A 13 20.072 -4.658 2.772 1.00 0.27 C ATOM 190 CD ARG A 13 19.395 -5.992 2.449 1.00 0.31 C ATOM 191 NE ARG A 13 19.265 -6.138 0.969 1.00 0.28 N ATOM 192 CZ ARG A 13 18.924 -7.277 0.456 1.00 0.30 C ATOM 193 NH1 ARG A 13 19.733 -8.282 0.519 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 17.778 -7.400 -0.121 1.00 0.31 N ATOM 0 H ARG A 13 17.846 -1.354 2.415 1.00 0.17 H new ATOM 0 HA ARG A 13 20.061 -2.263 3.985 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.174 -3.671 3.088 1.00 0.23 H new ATOM 0 HB3 ARG A 13 18.816 -3.472 1.470 1.00 0.23 H new ATOM 0 HG2 ARG A 13 20.960 -4.531 2.153 1.00 0.27 H new ATOM 0 HG3 ARG A 13 20.403 -4.649 3.811 1.00 0.27 H new ATOM 0 HD2 ARG A 13 19.979 -6.817 2.857 1.00 0.31 H new ATOM 0 HD3 ARG A 13 18.412 -6.036 2.917 1.00 0.31 H new ATOM 0 HE ARG A 13 19.445 -5.339 0.361 1.00 0.28 H new ATOM 0 HH11 ARG A 13 20.641 -8.178 0.973 1.00 0.40 H new ATOM 0 HH12 ARG A 13 19.464 -9.179 0.115 1.00 0.40 H new ATOM 0 HH21 ARG A 13 17.144 -6.602 -0.172 1.00 0.31 H new ATOM 0 HH22 ARG A 13 17.505 -8.295 -0.527 1.00 0.31 H new ATOM 225 N LEU A 15 21.647 0.758 0.474 1.00 0.20 N ATOM 226 CA LEU A 15 22.145 2.121 0.797 1.00 0.25 C ATOM 227 C LEU A 15 22.913 2.071 2.117 1.00 0.26 C ATOM 228 O LEU A 15 23.988 2.630 2.235 1.00 0.31 O ATOM 229 CB LEU A 15 20.959 3.077 0.895 1.00 0.27 C ATOM 230 CG LEU A 15 20.396 3.386 -0.501 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.938 4.722 -0.987 1.00 0.40 C ATOM 232 CD2 LEU A 15 20.757 2.307 -1.534 1.00 0.28 C ATOM 0 HA LEU A 15 22.816 2.477 0.015 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.180 2.636 1.518 1.00 0.27 H new ATOM 0 HB3 LEU A 15 21.270 4.002 1.381 1.00 0.27 H new ATOM 0 HG LEU A 15 19.310 3.414 -0.407 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.537 4.939 -1.977 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.640 5.509 -0.295 1.00 0.40 H new ATOM 0 HD13 LEU A 15 22.026 4.677 -1.038 1.00 0.40 H new ATOM 0 HD21 LEU A 15 20.335 2.575 -2.503 1.00 0.28 H new ATOM 0 HD22 LEU A 15 21.841 2.233 -1.619 1.00 0.28 H new ATOM 0 HD23 LEU A 15 20.352 1.347 -1.214 1.00 0.28 H new ATOM 244 N ALA A 16 22.390 1.383 3.102 1.00 0.27 N ATOM 245 CA ALA A 16 23.116 1.277 4.401 1.00 0.30 C ATOM 246 C ALA A 16 24.520 0.726 4.134 1.00 0.27 C ATOM 247 O ALA A 16 25.494 1.194 4.687 1.00 0.35 O ATOM 248 CB ALA A 16 22.361 0.335 5.344 1.00 0.38 C ATOM 0 H ALA A 16 21.496 0.893 3.061 1.00 0.27 H new ATOM 0 HA ALA A 16 23.184 2.260 4.868 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.896 0.262 6.291 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.359 0.725 5.523 1.00 0.38 H new ATOM 0 HB3 ALA A 16 22.290 -0.654 4.890 1.00 0.38 H new