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= -0.365 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 8.233 -0.948 7.430 1.00 44.44 N ATOM 76 CA GLY A 5 9.245 -0.325 8.263 1.00 43.22 C ATOM 77 C GLY A 5 9.685 1.024 7.730 1.00 1.41 C ATOM 78 O GLY A 5 10.756 1.519 8.081 1.00 45.32 O ATOM 0 HA2 GLY A 5 8.855 -0.203 9.273 1.00 43.22 H new ATOM 0 HA3 GLY A 5 10.110 -0.984 8.333 1.00 43.22 H new ATOM 82 N PHE A 6 8.857 1.621 6.879 1.00 42.12 N ATOM 83 CA PHE A 6 9.168 2.920 6.294 1.00 13.52 C ATOM 84 C PHE A 6 8.959 4.038 7.311 1.00 11.54 C ATOM 85 O PHE A 6 7.967 4.052 8.040 1.00 54.33 O ATOM 86 CB PHE A 6 8.298 3.169 5.060 1.00 13.23 C ATOM 87 CG PHE A 6 6.849 3.396 5.384 1.00 13.23 C ATOM 88 CD1 PHE A 6 6.351 4.681 5.531 1.00 30.22 C ATOM 89 CD2 PHE A 6 5.985 2.325 5.543 1.00 74.44 C ATOM 90 CE1 PHE A 6 5.018 4.893 5.829 1.00 10.21 C ATOM 91 CE2 PHE A 6 4.651 2.531 5.840 1.00 73.11 C ATOM 92 CZ PHE A 6 4.167 3.817 5.985 1.00 61.54 C ATOM 0 H PHE A 6 7.966 1.226 6.579 1.00 42.12 H new ATOM 0 HA PHE A 6 10.216 2.915 5.996 1.00 13.52 H new ATOM 0 HB2 PHE A 6 8.682 4.036 4.523 1.00 13.23 H new ATOM 0 HB3 PHE A 6 8.382 2.315 4.388 1.00 13.23 H new ATOM 0 HD1 PHE A 6 7.012 5.527 5.411 1.00 30.22 H new ATOM 0 HD2 PHE A 6 6.358 1.317 5.434 1.00 74.44 H new ATOM 0 HE1 PHE A 6 4.642 5.900 5.940 1.00 10.21 H new ATOM 0 HE2 PHE A 6 3.987 1.687 5.959 1.00 73.11 H new ATOM 0 HZ PHE A 6 3.126 3.980 6.220 1.00 61.54 H new ATOM 102 N SER A 7 9.902 4.974 7.355 1.00 11.23 N ATOM 103 CA SER A 7 9.825 6.094 8.286 1.00 54.33 C ATOM 104 C SER A 7 8.734 7.075 7.866 1.00 33.20 C ATOM 105 O SER A 7 8.290 7.096 6.718 1.00 64.34 O ATOM 106 CB SER A 7 11.172 6.815 8.362 1.00 10.12 C ATOM 107 OG SER A 7 11.738 6.703 9.657 1.00 74.34 O ATOM 0 H SER A 7 10.728 4.979 6.757 1.00 11.23 H new ATOM 0 HA SER A 7 9.576 5.699 9.271 1.00 54.33 H new ATOM 0 HB2 SER A 7 11.856 6.394 7.625 1.00 10.12 H new ATOM 0 HB3 SER A 7 11.040 7.867 8.109 1.00 10.12 H new ATOM 0 HG SER A 7 12.599 7.170 9.679 1.00 74.34 H new ATOM 113 N PRO A 8 8.289 7.908 8.819 1.00 64.31 N ATOM 114 CA PRO A 8 7.245 8.907 8.573 1.00 24.11 C ATOM 115 C PRO A 8 7.727 10.038 7.671 1.00 14.32 C ATOM 116 O PRO A 8 8.906 10.393 7.679 1.00 55.20 O ATOM 117 CB PRO A 8 6.926 9.438 9.973 1.00 70.12 C ATOM 118 CG PRO A 8 8.168 9.200 10.761 1.00 52.13 C ATOM 119 CD PRO A 8 8.773 7.939 10.210 1.00 74.54 C ATOM 0 HA PRO A 8 6.385 8.480 8.058 1.00 24.11 H new ATOM 0 HB2 PRO A 8 6.671 10.497 9.946 1.00 70.12 H new ATOM 0 HB3 PRO A 8 6.074 8.916 10.410 1.00 70.12 H new ATOM 0 HG2 PRO A 8 8.858 10.038 10.664 1.00 52.13 H new ATOM 0 HG3 PRO A 8 7.942 9.093 11.822 1.00 52.13 H new ATOM 0 HD2 PRO A 8 9.862 7.962 10.256 1.00 74.54 H new ATOM 0 HD3 PRO A 8 8.449 7.061 10.768 1.00 74.54 H new ATOM 127 N PHE A 9 6.807 10.602 6.895 1.00 70.22 N ATOM 128 CA PHE A 9 7.138 11.693 5.986 1.00 1.43 C ATOM 129 C PHE A 9 6.226 12.894 6.223 1.00 71.51 C ATOM 130 O PHE A 9 6.606 14.035 5.964 1.00 22.31 O ATOM 131 CB PHE A 9 7.022 11.229 4.533 1.00 32.21 C ATOM 132 CG PHE A 9 5.616 10.896 4.121 1.00 64.31 C ATOM 133 CD1 PHE A 9 5.075 9.652 4.401 1.00 34.31 C ATOM 134 CD2 PHE A 9 4.837 11.827 3.453 1.00 64.53 C ATOM 135 CE1 PHE A 9 3.781 9.342 4.023 1.00 25.05 C ATOM 136 CE2 PHE A 9 3.544 11.523 3.073 1.00 33.30 C ATOM 137 CZ PHE A 9 3.015 10.279 3.358 1.00 65.44 C ATOM 0 H PHE A 9 5.827 10.321 6.878 1.00 70.22 H new ATOM 0 HA PHE A 9 8.167 11.996 6.182 1.00 1.43 H new ATOM 0 HB2 PHE A 9 7.409 12.010 3.878 1.00 32.21 H new ATOM 0 HB3 PHE A 9 7.652 10.351 4.389 1.00 32.21 H new ATOM 0 HD1 PHE A 9 5.670 8.916 4.920 1.00 34.31 H new ATOM 0 HD2 PHE A 9 5.245 12.801 3.227 1.00 64.53 H new ATOM 0 HE1 PHE A 9 3.370 8.369 4.248 1.00 25.05 H new ATOM 0 HE2 PHE A 9 2.947 12.258 2.553 1.00 33.30 H new ATOM 0 HZ PHE A 9 2.004 10.040 3.061 1.00 65.44 H new