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 1.545 -1.894 -7.994 1.00 23.30 N ATOM 61 CA PHE A 5 0.511 -0.878 -7.840 1.00 74.33 C ATOM 62 C PHE A 5 0.705 0.253 -8.846 1.00 25.22 C ATOM 63 O PHE A 5 1.819 0.503 -9.307 1.00 70.43 O ATOM 64 CB PHE A 5 0.524 -0.318 -6.417 1.00 34.14 C ATOM 65 CG PHE A 5 -0.824 0.145 -5.942 1.00 52.23 C ATOM 66 CD1 PHE A 5 -1.090 1.495 -5.781 1.00 0.42 C ATOM 67 CD2 PHE A 5 -1.825 -0.770 -5.658 1.00 11.44 C ATOM 68 CE1 PHE A 5 -2.329 1.925 -5.345 1.00 13.20 C ATOM 69 CE2 PHE A 5 -3.066 -0.346 -5.222 1.00 14.32 C ATOM 70 CZ PHE A 5 -3.318 1.003 -5.064 1.00 54.12 C ATOM 0 HA PHE A 5 -0.455 -1.347 -8.029 1.00 74.33 H new ATOM 0 HB2 PHE A 5 0.896 -1.084 -5.737 1.00 34.14 H new ATOM 0 HB3 PHE A 5 1.223 0.517 -6.370 1.00 34.14 H new ATOM 0 HD1 PHE A 5 -0.320 2.220 -5.999 1.00 0.42 H new ATOM 0 HD2 PHE A 5 -1.633 -1.826 -5.779 1.00 11.44 H new ATOM 0 HE1 PHE A 5 -2.523 2.980 -5.224 1.00 13.20 H new ATOM 0 HE2 PHE A 5 -3.838 -1.069 -5.005 1.00 14.32 H new ATOM 0 HZ PHE A 5 -4.287 1.336 -4.721 1.00 54.12 H new ATOM 80 N SER A 6 -0.386 0.933 -9.181 1.00 11.31 N ATOM 81 CA SER A 6 -0.337 2.035 -10.135 1.00 12.11 C ATOM 82 C SER A 6 -0.278 3.377 -9.412 1.00 12.30 C ATOM 83 O SER A 6 -0.625 3.494 -8.236 1.00 50.04 O ATOM 84 CB SER A 6 -1.557 1.993 -11.058 1.00 3.14 C ATOM 85 OG SER A 6 -2.506 2.980 -10.693 1.00 73.20 O ATOM 0 H SER A 6 -1.315 0.741 -8.806 1.00 11.31 H new ATOM 0 HA SER A 6 0.567 1.925 -10.734 1.00 12.11 H new ATOM 0 HB2 SER A 6 -1.242 2.150 -12.090 1.00 3.14 H new ATOM 0 HB3 SER A 6 -2.018 1.006 -11.012 1.00 3.14 H new ATOM 0 HG SER A 6 -3.275 2.934 -11.298 1.00 73.20 H new ATOM 91 N PRO A 7 0.172 4.416 -10.131 1.00 11.31 N ATOM 92 CA PRO A 7 0.287 5.770 -9.580 1.00 21.33 C ATOM 93 C PRO A 7 -1.073 6.410 -9.325 1.00 33.42 C ATOM 94 O PRO A 7 -2.045 6.125 -10.025 1.00 13.01 O ATOM 95 CB PRO A 7 1.042 6.534 -10.671 1.00 35.04 C ATOM 96 CG PRO A 7 0.739 5.795 -11.929 1.00 2.54 C ATOM 97 CD PRO A 7 0.603 4.350 -11.538 1.00 34.15 C ATOM 0 HA PRO A 7 0.789 5.775 -8.612 1.00 21.33 H new ATOM 0 HB2 PRO A 7 0.710 7.570 -10.731 1.00 35.04 H new ATOM 0 HB3 PRO A 7 2.113 6.554 -10.472 1.00 35.04 H new ATOM 0 HG2 PRO A 7 -0.179 6.163 -12.387 1.00 2.54 H new ATOM 0 HG3 PRO A 7 1.536 5.928 -12.661 1.00 2.54 H new ATOM 0 HD2 PRO A 7 -0.129 3.833 -12.159 1.00 34.15 H new ATOM 0 HD3 PRO A 7 1.546 3.814 -11.645 1.00 34.15 H new