USER MOD reduce.3.24.130724 H: found=0, std=0, add=20, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 21 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 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N PHE A 5 1.649 -2.926 -7.970 1.00 3.31 N ATOM 61 CA PHE A 5 0.638 -1.876 -7.925 1.00 33.31 C ATOM 62 C PHE A 5 1.202 -0.554 -8.437 1.00 22.34 C ATOM 63 O PHE A 5 2.369 -0.235 -8.208 1.00 71.32 O ATOM 64 CB PHE A 5 0.116 -1.702 -6.497 1.00 71.51 C ATOM 65 CG PHE A 5 -1.097 -0.822 -6.405 1.00 52.32 C ATOM 66 CD1 PHE A 5 -2.351 -1.309 -6.738 1.00 64.42 C ATOM 67 CD2 PHE A 5 -0.984 0.494 -5.986 1.00 51.24 C ATOM 68 CE1 PHE A 5 -3.469 -0.502 -6.655 1.00 11.45 C ATOM 69 CE2 PHE A 5 -2.099 1.306 -5.900 1.00 41.53 C ATOM 70 CZ PHE A 5 -3.343 0.808 -6.236 1.00 2.41 C ATOM 0 HA PHE A 5 -0.187 -2.173 -8.573 1.00 33.31 H new ATOM 0 HB2 PHE A 5 -0.124 -2.682 -6.085 1.00 71.51 H new ATOM 0 HB3 PHE A 5 0.908 -1.281 -5.878 1.00 71.51 H new ATOM 0 HD1 PHE A 5 -2.455 -2.332 -7.067 1.00 64.42 H new ATOM 0 HD2 PHE A 5 -0.014 0.890 -5.724 1.00 51.24 H new ATOM 0 HE1 PHE A 5 -4.440 -0.895 -6.917 1.00 11.45 H new ATOM 0 HE2 PHE A 5 -1.998 2.329 -5.570 1.00 41.53 H new ATOM 0 HZ PHE A 5 -4.215 1.442 -6.171 1.00 2.41 H new ATOM 80 N SER A 6 0.365 0.210 -9.131 1.00 4.53 N ATOM 81 CA SER A 6 0.781 1.496 -9.679 1.00 41.02 C ATOM 82 C SER A 6 0.077 2.645 -8.964 1.00 52.11 C ATOM 83 O SER A 6 -0.958 2.469 -8.321 1.00 72.32 O ATOM 84 CB SER A 6 0.484 1.555 -11.179 1.00 33.22 C ATOM 85 OG SER A 6 0.020 0.304 -11.656 1.00 73.20 O ATOM 0 H SER A 6 -0.605 -0.039 -9.327 1.00 4.53 H new ATOM 0 HA SER A 6 1.855 1.599 -9.524 1.00 41.02 H new ATOM 0 HB2 SER A 6 -0.264 2.323 -11.375 1.00 33.22 H new ATOM 0 HB3 SER A 6 1.385 1.843 -11.720 1.00 33.22 H new ATOM 0 HG SER A 6 -0.164 0.368 -12.616 1.00 73.20 H new ATOM 91 N PRO A 7 0.651 3.852 -9.078 1.00 13.11 N ATOM 92 CA PRO A 7 0.096 5.055 -8.450 1.00 74.20 C ATOM 93 C PRO A 7 -1.206 5.503 -9.106 1.00 2.30 C ATOM 94 O PRO A 7 -1.350 5.444 -10.327 1.00 45.44 O ATOM 95 CB PRO A 7 1.190 6.103 -8.662 1.00 45.34 C ATOM 96 CG PRO A 7 1.932 5.638 -9.868 1.00 55.23 C ATOM 97 CD PRO A 7 1.885 4.136 -9.829 1.00 22.32 C ATOM 0 HA PRO A 7 -0.156 4.889 -7.403 1.00 74.20 H new ATOM 0 HB2 PRO A 7 0.764 7.094 -8.817 1.00 45.34 H new ATOM 0 HB3 PRO A 7 1.847 6.171 -7.795 1.00 45.34 H new ATOM 0 HG2 PRO A 7 1.473 6.019 -10.780 1.00 55.23 H new ATOM 0 HG3 PRO A 7 2.961 5.997 -9.855 1.00 55.23 H new ATOM 0 HD2 PRO A 7 1.852 3.709 -10.831 1.00 22.32 H new ATOM 0 HD3 PRO A 7 2.762 3.719 -9.333 1.00 22.32 H new