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 1.497 -2.729 -7.306 1.00 43.11 N ATOM 61 CA PHE A 5 0.486 -1.682 -7.399 1.00 61.20 C ATOM 62 C PHE A 5 1.072 -0.413 -8.011 1.00 73.24 C ATOM 63 O PHE A 5 2.238 -0.087 -7.793 1.00 65.14 O ATOM 64 CB PHE A 5 -0.089 -1.375 -6.015 1.00 35.51 C ATOM 65 CG PHE A 5 -1.442 -0.725 -6.059 1.00 54.32 C ATOM 66 CD1 PHE A 5 -1.635 0.541 -5.530 1.00 4.31 C ATOM 67 CD2 PHE A 5 -2.522 -1.379 -6.630 1.00 33.24 C ATOM 68 CE1 PHE A 5 -2.878 1.143 -5.569 1.00 52.23 C ATOM 69 CE2 PHE A 5 -3.768 -0.782 -6.672 1.00 70.23 C ATOM 70 CZ PHE A 5 -3.947 0.480 -6.140 1.00 45.04 C ATOM 0 HA PHE A 5 -0.314 -2.041 -8.046 1.00 61.20 H new ATOM 0 HB2 PHE A 5 -0.158 -2.302 -5.445 1.00 35.51 H new ATOM 0 HB3 PHE A 5 0.601 -0.723 -5.480 1.00 35.51 H new ATOM 0 HD1 PHE A 5 -0.803 1.064 -5.081 1.00 4.31 H new ATOM 0 HD2 PHE A 5 -2.389 -2.366 -7.047 1.00 33.24 H new ATOM 0 HE1 PHE A 5 -3.014 2.131 -5.154 1.00 52.23 H new ATOM 0 HE2 PHE A 5 -4.601 -1.302 -7.121 1.00 70.23 H new ATOM 0 HZ PHE A 5 -4.920 0.947 -6.170 1.00 45.04 H new ATOM 80 N SER A 6 0.253 0.298 -8.779 1.00 52.43 N ATOM 81 CA SER A 6 0.690 1.529 -9.427 1.00 54.55 C ATOM 82 C SER A 6 0.152 2.752 -8.690 1.00 55.14 C ATOM 83 O SER A 6 -0.813 2.675 -7.929 1.00 21.01 O ATOM 84 CB SER A 6 0.228 1.555 -10.886 1.00 35.33 C ATOM 85 OG SER A 6 -0.882 2.420 -11.054 1.00 42.32 O ATOM 0 H SER A 6 -0.716 0.043 -8.968 1.00 52.43 H new ATOM 0 HA SER A 6 1.779 1.558 -9.398 1.00 54.55 H new ATOM 0 HB2 SER A 6 1.048 1.883 -11.525 1.00 35.33 H new ATOM 0 HB3 SER A 6 -0.041 0.548 -11.204 1.00 35.33 H new ATOM 0 HG SER A 6 -1.157 2.420 -11.995 1.00 42.32 H new ATOM 91 N PRO A 7 0.789 3.909 -8.921 1.00 44.20 N ATOM 92 CA PRO A 7 0.393 5.171 -8.289 1.00 50.35 C ATOM 93 C PRO A 7 -0.941 5.689 -8.816 1.00 33.23 C ATOM 94 O PRO A 7 -1.227 5.596 -10.010 1.00 11.33 O ATOM 95 CB PRO A 7 1.525 6.129 -8.669 1.00 62.11 C ATOM 96 CG PRO A 7 2.090 5.567 -9.928 1.00 2.30 C ATOM 97 CD PRO A 7 1.947 4.075 -9.817 1.00 35.33 C ATOM 0 HA PRO A 7 0.252 5.061 -7.214 1.00 50.35 H new ATOM 0 HB2 PRO A 7 1.152 7.142 -8.820 1.00 62.11 H new ATOM 0 HB3 PRO A 7 2.280 6.181 -7.885 1.00 62.11 H new ATOM 0 HG2 PRO A 7 1.555 5.946 -10.799 1.00 2.30 H new ATOM 0 HG3 PRO A 7 3.136 5.851 -10.047 1.00 2.30 H new ATOM 0 HD2 PRO A 7 1.772 3.615 -10.789 1.00 35.33 H new ATOM 0 HD3 PRO A 7 2.844 3.615 -9.403 1.00 35.33 H new