USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -123:sc= -0.181 (180deg=-2.81!) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.728 0.317 -3.021 1.00 31.13 N ATOM 72 CA LEU A 7 -16.601 0.151 -3.923 1.00 2.44 C ATOM 73 C LEU A 7 -15.563 1.239 -3.642 1.00 73.22 C ATOM 74 O LEU A 7 -14.384 1.073 -3.951 1.00 4.01 O ATOM 75 CB LEU A 7 -17.079 0.118 -5.377 1.00 74.23 C ATOM 76 CG LEU A 7 -16.576 -1.053 -6.222 1.00 14.30 C ATOM 77 CD1 LEU A 7 -17.740 -1.802 -6.872 1.00 4.22 C ATOM 78 CD2 LEU A 7 -15.549 -0.582 -7.255 1.00 33.44 C ATOM 0 HA LEU A 7 -16.113 -0.808 -3.750 1.00 2.44 H new ATOM 0 HB2 LEU A 7 -18.169 0.100 -5.380 1.00 74.23 H new ATOM 0 HB3 LEU A 7 -16.774 1.046 -5.860 1.00 74.23 H new ATOM 0 HG LEU A 7 -16.070 -1.757 -5.562 1.00 14.30 H new ATOM 0 HD11 LEU A 7 -17.353 -2.629 -7.467 1.00 4.22 H new ATOM 0 HD12 LEU A 7 -18.401 -2.190 -6.097 1.00 4.22 H new ATOM 0 HD13 LEU A 7 -18.296 -1.121 -7.516 1.00 4.22 H new ATOM 0 HD21 LEU A 7 -15.207 -1.434 -7.843 1.00 33.44 H new ATOM 0 HD22 LEU A 7 -16.008 0.154 -7.915 1.00 33.44 H new ATOM 0 HD23 LEU A 7 -14.699 -0.130 -6.743 1.00 33.44 H new ATOM 90 N LEU A 8 -16.038 2.330 -3.059 1.00 24.33 N ATOM 91 CA LEU A 8 -15.167 3.444 -2.733 1.00 70.35 C ATOM 92 C LEU A 8 -14.216 3.030 -1.608 1.00 74.15 C ATOM 93 O LEU A 8 -13.158 3.633 -1.432 1.00 13.53 O ATOM 94 CB LEU A 8 -15.991 4.694 -2.413 1.00 30.34 C ATOM 95 CG LEU A 8 -15.861 5.854 -3.401 1.00 60.12 C ATOM 96 CD1 LEU A 8 -14.392 6.180 -3.674 1.00 44.34 C ATOM 97 CD2 LEU A 8 -16.634 5.566 -4.689 1.00 61.01 C ATOM 0 H LEU A 8 -17.016 2.465 -2.804 1.00 24.33 H new ATOM 0 HA LEU A 8 -14.550 3.709 -3.592 1.00 70.35 H new ATOM 0 HB2 LEU A 8 -17.041 4.408 -2.356 1.00 30.34 H new ATOM 0 HB3 LEU A 8 -15.703 5.051 -1.424 1.00 30.34 H new ATOM 0 HG LEU A 8 -16.308 6.740 -2.949 1.00 60.12 H new ATOM 0 HD11 LEU A 8 -14.328 7.008 -4.380 1.00 44.34 H new ATOM 0 HD12 LEU A 8 -13.902 6.459 -2.741 1.00 44.34 H new ATOM 0 HD13 LEU A 8 -13.897 5.305 -4.096 1.00 44.34 H new ATOM 0 HD21 LEU A 8 -16.525 6.407 -5.374 1.00 61.01 H new ATOM 0 HD22 LEU A 8 -16.240 4.664 -5.156 1.00 61.01 H new ATOM 0 HD23 LEU A 8 -17.689 5.422 -4.456 1.00 61.01 H new ATOM 109 N GLY A 9 -14.626 2.006 -0.876 1.00 24.33 N ATOM 110 CA GLY A 9 -13.825 1.504 0.227 1.00 54.22 C ATOM 111 C GLY A 9 -12.944 0.337 -0.223 1.00 13.33 C ATOM 112 O GLY A 9 -12.032 -0.070 0.496 1.00 53.31 O ATOM 0 H GLY A 9 -15.504 1.509 -1.025 1.00 24.33 H new ATOM 0 HA2 GLY A 9 -13.200 2.305 0.622 1.00 54.22 H new ATOM 0 HA3 GLY A 9 -14.478 1.180 1.038 1.00 54.22 H new ATOM 116 N PHE A 10 -13.246 -0.169 -1.409 1.00 61.43 N ATOM 117 CA PHE A 10 -12.494 -1.282 -1.963 1.00 40.13 C ATOM 118 C PHE A 10 -11.080 -0.846 -2.355 1.00 60.44 C ATOM 119 O PHE A 10 -10.135 -1.626 -2.251 1.00 41.10 O ATOM 120 CB PHE A 10 -13.238 -1.745 -3.217 1.00 31.02 C ATOM 121 CG PHE A 10 -12.683 -3.032 -3.829 1.00 2.25 C ATOM 122 CD1 PHE A 10 -13.194 -4.237 -3.459 1.00 30.34 C ATOM 123 CD2 PHE A 10 -11.679 -2.973 -4.744 1.00 75.33 C ATOM 124 CE1 PHE A 10 -12.679 -5.432 -4.028 1.00 32.54 C ATOM 125 CE2 PHE A 10 -11.163 -4.168 -5.312 1.00 64.42 C ATOM 126 CZ PHE A 10 -11.675 -5.373 -4.942 1.00 41.13 C ATOM 0 H PHE A 10 -14.002 0.172 -2.003 1.00 61.43 H new ATOM 0 HA PHE A 10 -12.409 -2.078 -1.224 1.00 40.13 H new ATOM 0 HB2 PHE A 10 -14.289 -1.896 -2.969 1.00 31.02 H new ATOM 0 HB3 PHE A 10 -13.198 -0.953 -3.964 1.00 31.02 H new ATOM 0 HD1 PHE A 10 -13.992 -4.285 -2.732 1.00 30.34 H new ATOM 0 HD2 PHE A 10 -11.274 -2.016 -5.039 1.00 75.33 H new ATOM 0 HE1 PHE A 10 -13.086 -6.388 -3.734 1.00 32.54 H new ATOM 0 HE2 PHE A 10 -10.364 -4.120 -6.037 1.00 64.42 H new ATOM 0 HZ PHE A 10 -11.284 -6.282 -5.374 1.00 41.13 H new ATOM 136 N LEU A 11 -10.981 0.399 -2.799 1.00 32.54 N ATOM 137 CA LEU A 11 -9.699 0.948 -3.206 1.00 42.04 C ATOM 138 C LEU A 11 -8.876 1.291 -1.963 1.00 33.40 C ATOM 139 O LEU A 11 -7.693 0.965 -1.887 1.00 45.30 O ATOM 140 CB LEU A 11 -9.901 2.131 -4.156 1.00 11.31 C ATOM 141 CG LEU A 11 -10.424 1.788 -5.552 1.00 23.13 C ATOM 142 CD1 LEU A 11 -9.686 0.581 -6.133 1.00 51.51 C ATOM 143 CD2 LEU A 11 -11.940 1.578 -5.533 1.00 72.02 C ATOM 0 H LEU A 11 -11.768 1.043 -2.886 1.00 32.54 H new ATOM 0 HA LEU A 11 -9.130 0.209 -3.770 1.00 42.04 H new ATOM 0 HB2 LEU A 11 -10.596 2.830 -3.691 1.00 11.31 H new ATOM 0 HB3 LEU A 11 -8.949 2.651 -4.264 1.00 11.31 H new ATOM 0 HG LEU A 11 -10.224 2.634 -6.209 1.00 23.13 H new ATOM 0 HD11 LEU A 11 -10.077 0.359 -7.126 1.00 51.51 H new ATOM 0 HD12 LEU A 11 -8.622 0.805 -6.204 1.00 51.51 H new ATOM 0 HD13 LEU A 11 -9.832 -0.282 -5.484 1.00 51.51 H new ATOM 0 HD21 LEU A 11 -12.286 1.335 -6.538 1.00 72.02 H new ATOM 0 HD22 LEU A 11 -12.185 0.759 -4.857 1.00 72.02 H new ATOM 0 HD23 LEU A 11 -12.429 2.490 -5.191 1.00 72.02 H new ATOM 155 N ALA A 12 -9.536 1.945 -1.018 1.00 23.24 N ATOM 156 CA ALA A 12 -8.882 2.336 0.218 1.00 15.35 C ATOM 157 C ALA A 12 -8.250 1.103 0.868 1.00 30.43 C ATOM 158 O ALA A 12 -7.242 1.211 1.564 1.00 54.33 O ATOM 159 CB ALA A 12 -9.892 3.026 1.137 1.00 2.10 C ATOM 0 H ALA A 12 -10.518 2.214 -1.084 1.00 23.24 H new ATOM 0 HA ALA A 12 -8.083 3.050 0.019 1.00 15.35 H new ATOM 0 HB1 ALA A 12 -9.399 3.319 2.064 1.00 2.10 H new ATOM 0 HB2 ALA A 12 -10.289 3.912 0.641 1.00 2.10 H new ATOM 0 HB3 ALA A 12 -10.708 2.339 1.361 1.00 2.10 H new ATOM 165 N ALA A 13 -8.870 -0.042 0.618 1.00 74.34 N ATOM 166 CA ALA A 13 -8.382 -1.294 1.170 1.00 72.51 C ATOM 167 C ALA A 13 -6.923 -1.495 0.754 1.00 24.13 C ATOM 168 O ALA A 13 -6.092 -1.894 1.567 1.00 2.22 O ATOM 169 CB ALA A 13 -9.284 -2.441 0.710 1.00 41.11 C ATOM 0 H ALA A 13 -9.706 -0.128 0.040 1.00 74.34 H new ATOM 0 HA ALA A 13 -8.414 -1.272 2.259 1.00 72.51 H new ATOM 0 HB1 ALA A 13 -8.918 -3.380 1.124 1.00 41.11 H new ATOM 0 HB2 ALA A 13 -10.302 -2.264 1.056 1.00 41.11 H new ATOM 0 HB3 ALA A 13 -9.275 -2.497 -0.379 1.00 41.11 H new ATOM 175 N GLY A 14 -6.659 -1.211 -0.513 1.00 51.34 N ATOM 176 CA GLY A 14 -5.315 -1.356 -1.047 1.00 71.11 C ATOM 177 C GLY A 14 -4.332 -0.439 -0.316 1.00 12.23 C ATOM 178 O GLY A 14 -3.165 -0.786 -0.143 1.00 13.43 O ATOM 0 H GLY A 14 -7.352 -0.882 -1.185 1.00 51.34 H new ATOM 0 HA2 GLY A 14 -4.991 -2.392 -0.950 1.00 71.11 H new ATOM 0 HA3 GLY A 14 -5.315 -1.120 -2.111 1.00 71.11 H new ATOM 182 N SER A 15 -4.841 0.713 0.095 1.00 32.24 N ATOM 183 CA SER A 15 -4.022 1.682 0.804 1.00 41.24 C ATOM 184 C SER A 15 -3.647 1.140 2.185 1.00 1.14 C ATOM 185 O SER A 15 -2.613 1.507 2.739 1.00 13.11 O ATOM 186 CB SER A 15 -4.749 3.022 0.940 1.00 55.44 C ATOM 187 OG SER A 15 -4.863 3.432 2.299 1.00 71.02 O ATOM 0 H SER A 15 -5.810 0.997 -0.049 1.00 32.24 H new ATOM 0 HA SER A 15 -3.113 1.849 0.227 1.00 41.24 H new ATOM 0 HB2 SER A 15 -4.212 3.784 0.375 1.00 55.44 H new ATOM 0 HB3 SER A 15 -5.743 2.941 0.501 1.00 55.44 H new ATOM 0 HG SER A 15 -5.331 4.292 2.343 1.00 71.02 H new ATOM 193 N LYS A 16 -4.509 0.275 2.699 1.00 12.34 N ATOM 194 CA LYS A 16 -4.280 -0.322 4.005 1.00 41.03 C ATOM 195 C LYS A 16 -3.078 -1.265 3.926 1.00 52.41 C ATOM 196 O LYS A 16 -2.427 -1.532 4.935 1.00 33.11 O ATOM 197 CB LYS A 16 -5.556 -0.993 4.517 1.00 31.14 C ATOM 198 CG LYS A 16 -6.745 -0.032 4.454 1.00 74.14 C ATOM 199 CD LYS A 16 -7.726 -0.298 5.597 1.00 71.44 C ATOM 200 CE LYS A 16 -8.200 -1.752 5.586 1.00 51.01 C ATOM 201 NZ LYS A 16 -9.283 -1.937 4.595 1.00 41.02 N ATOM 0 H LYS A 16 -5.366 -0.027 2.236 1.00 12.34 H new ATOM 0 HA LYS A 16 -4.035 0.446 4.738 1.00 41.03 H new ATOM 0 HB2 LYS A 16 -5.769 -1.880 3.920 1.00 31.14 H new ATOM 0 HB3 LYS A 16 -5.408 -1.327 5.544 1.00 31.14 H new ATOM 0 HG2 LYS A 16 -6.389 0.997 4.508 1.00 74.14 H new ATOM 0 HG3 LYS A 16 -7.256 -0.143 3.498 1.00 74.14 H new ATOM 0 HD2 LYS A 16 -7.248 -0.075 6.551 1.00 71.44 H new ATOM 0 HD3 LYS A 16 -8.584 0.368 5.507 1.00 71.44 H new ATOM 0 HE2 LYS A 16 -7.365 -2.411 5.348 1.00 51.01 H new ATOM 0 HE3 LYS A 16 -8.555 -2.032 6.578 1.00 51.01 H new ATOM 0 HZ1 LYS A 16 -10.126 -2.320 5.069 1.00 41.02 H new ATOM 0 HZ2 LYS A 16 -9.516 -1.021 4.160 1.00 41.02 H new ATOM 0 HZ3 LYS A 16 -8.969 -2.600 3.858 1.00 41.02 H new