USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 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 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 7.932 -0.631 6.615 1.00 55.04 N ATOM 76 CA GLY A 5 8.958 -0.126 7.508 1.00 55.20 C ATOM 77 C GLY A 5 9.299 1.326 7.237 1.00 60.14 C ATOM 78 O GLY A 5 10.364 1.805 7.628 1.00 34.53 O ATOM 0 HA2 GLY A 5 8.621 -0.231 8.539 1.00 55.20 H new ATOM 0 HA3 GLY A 5 9.857 -0.733 7.403 1.00 55.20 H new ATOM 82 N PHE A 6 8.395 2.029 6.563 1.00 72.23 N ATOM 83 CA PHE A 6 8.607 3.434 6.237 1.00 52.34 C ATOM 84 C PHE A 6 8.558 4.298 7.494 1.00 63.41 C ATOM 85 O PHE A 6 7.670 4.143 8.332 1.00 50.41 O ATOM 86 CB PHE A 6 7.553 3.912 5.235 1.00 1.13 C ATOM 87 CG PHE A 6 6.172 4.009 5.818 1.00 23.55 C ATOM 88 CD1 PHE A 6 5.680 5.222 6.270 1.00 11.32 C ATOM 89 CD2 PHE A 6 5.367 2.885 5.915 1.00 11.25 C ATOM 90 CE1 PHE A 6 4.410 5.315 6.807 1.00 75.30 C ATOM 91 CE2 PHE A 6 4.096 2.972 6.451 1.00 73.41 C ATOM 92 CZ PHE A 6 3.617 4.187 6.898 1.00 11.43 C ATOM 0 H PHE A 6 7.508 1.648 6.232 1.00 72.23 H new ATOM 0 HA PHE A 6 9.596 3.531 5.789 1.00 52.34 H new ATOM 0 HB2 PHE A 6 7.846 4.889 4.850 1.00 1.13 H new ATOM 0 HB3 PHE A 6 7.533 3.228 4.387 1.00 1.13 H new ATOM 0 HD1 PHE A 6 6.296 6.106 6.202 1.00 11.32 H new ATOM 0 HD2 PHE A 6 5.737 1.931 5.568 1.00 11.25 H new ATOM 0 HE1 PHE A 6 4.038 6.267 7.155 1.00 75.30 H new ATOM 0 HE2 PHE A 6 3.478 2.089 6.520 1.00 73.41 H new ATOM 0 HZ PHE A 6 2.624 4.256 7.318 1.00 11.43 H new ATOM 102 N SER A 7 9.521 5.206 7.618 1.00 14.21 N ATOM 103 CA SER A 7 9.591 6.092 8.775 1.00 62.45 C ATOM 104 C SER A 7 8.393 7.036 8.810 1.00 64.14 C ATOM 105 O SER A 7 7.717 7.260 7.805 1.00 24.13 O ATOM 106 CB SER A 7 10.891 6.899 8.747 1.00 74.40 C ATOM 107 OG SER A 7 10.654 8.232 8.328 1.00 24.41 O ATOM 0 H SER A 7 10.263 5.348 6.932 1.00 14.21 H new ATOM 0 HA SER A 7 9.572 5.477 9.675 1.00 62.45 H new ATOM 0 HB2 SER A 7 11.343 6.901 9.739 1.00 74.40 H new ATOM 0 HB3 SER A 7 11.604 6.424 8.073 1.00 74.40 H new ATOM 0 HG SER A 7 11.499 8.728 8.320 1.00 24.41 H new ATOM 113 N PRO A 8 8.123 7.604 9.994 1.00 24.14 N ATOM 114 CA PRO A 8 7.007 8.534 10.190 1.00 22.24 C ATOM 115 C PRO A 8 7.236 9.870 9.492 1.00 61.33 C ATOM 116 O PRO A 8 8.349 10.396 9.487 1.00 40.35 O ATOM 117 CB PRO A 8 6.967 8.724 11.709 1.00 52.44 C ATOM 118 CG PRO A 8 8.356 8.438 12.163 1.00 3.35 C ATOM 119 CD PRO A 8 8.887 7.382 11.234 1.00 42.43 C ATOM 0 HA PRO A 8 6.078 8.150 9.770 1.00 22.24 H new ATOM 0 HB2 PRO A 8 6.665 9.737 11.973 1.00 52.44 H new ATOM 0 HB3 PRO A 8 6.251 8.046 12.174 1.00 52.44 H new ATOM 0 HG2 PRO A 8 8.972 9.337 12.125 1.00 3.35 H new ATOM 0 HG3 PRO A 8 8.365 8.089 13.196 1.00 3.35 H new ATOM 0 HD2 PRO A 8 9.959 7.492 11.071 1.00 42.43 H new ATOM 0 HD3 PRO A 8 8.727 6.380 11.631 1.00 42.43 H new ATOM 127 N PHE A 9 6.176 10.414 8.903 1.00 62.51 N ATOM 128 CA PHE A 9 6.262 11.689 8.200 1.00 21.45 C ATOM 129 C PHE A 9 6.281 12.853 9.187 1.00 72.32 C ATOM 130 O PHE A 9 6.287 14.017 8.788 1.00 63.53 O ATOM 131 CB PHE A 9 5.086 11.843 7.234 1.00 32.12 C ATOM 132 CG PHE A 9 5.503 11.958 5.796 1.00 53.41 C ATOM 133 CD1 PHE A 9 6.298 10.987 5.211 1.00 25.53 C ATOM 134 CD2 PHE A 9 5.099 13.039 5.029 1.00 42.44 C ATOM 135 CE1 PHE A 9 6.684 11.090 3.888 1.00 74.42 C ATOM 136 CE2 PHE A 9 5.481 13.148 3.705 1.00 71.53 C ATOM 137 CZ PHE A 9 6.275 12.172 3.134 1.00 40.21 C ATOM 0 H PHE A 9 5.247 9.992 8.899 1.00 62.51 H new ATOM 0 HA PHE A 9 7.193 11.701 7.633 1.00 21.45 H new ATOM 0 HB2 PHE A 9 4.421 10.986 7.344 1.00 32.12 H new ATOM 0 HB3 PHE A 9 4.513 12.728 7.510 1.00 32.12 H new ATOM 0 HD1 PHE A 9 6.621 10.138 5.796 1.00 25.53 H new ATOM 0 HD2 PHE A 9 4.479 13.805 5.471 1.00 42.44 H new ATOM 0 HE1 PHE A 9 7.305 10.325 3.445 1.00 74.42 H new ATOM 0 HE2 PHE A 9 5.159 13.995 3.118 1.00 71.53 H new ATOM 0 HZ PHE A 9 6.575 12.255 2.100 1.00 40.21 H new