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= 0.0132 USER MOD ----------------------------------------------------------------- ATOM 60 N PHE A 5 2.245 -2.017 -7.609 1.00 53.42 N ATOM 61 CA PHE A 5 1.095 -1.155 -7.361 1.00 13.10 C ATOM 62 C PHE A 5 0.947 -0.113 -8.466 1.00 61.32 C ATOM 63 O PHE A 5 1.928 0.283 -9.096 1.00 31.14 O ATOM 64 CB PHE A 5 1.235 -0.460 -6.005 1.00 54.00 C ATOM 65 CG PHE A 5 2.366 0.526 -5.951 1.00 1.41 C ATOM 66 CD1 PHE A 5 2.177 1.841 -6.347 1.00 34.52 C ATOM 67 CD2 PHE A 5 3.619 0.139 -5.504 1.00 43.24 C ATOM 68 CE1 PHE A 5 3.216 2.751 -6.298 1.00 34.11 C ATOM 69 CE2 PHE A 5 4.662 1.045 -5.453 1.00 12.11 C ATOM 70 CZ PHE A 5 4.460 2.352 -5.851 1.00 41.23 C ATOM 0 HA PHE A 5 0.201 -1.778 -7.352 1.00 13.10 H new ATOM 0 HB2 PHE A 5 0.303 0.055 -5.772 1.00 54.00 H new ATOM 0 HB3 PHE A 5 1.384 -1.215 -5.233 1.00 54.00 H new ATOM 0 HD1 PHE A 5 1.206 2.158 -6.698 1.00 34.52 H new ATOM 0 HD2 PHE A 5 3.783 -0.882 -5.192 1.00 43.24 H new ATOM 0 HE1 PHE A 5 3.055 3.773 -6.609 1.00 34.11 H new ATOM 0 HE2 PHE A 5 5.634 0.731 -5.102 1.00 12.11 H new ATOM 0 HZ PHE A 5 5.274 3.061 -5.813 1.00 41.23 H new ATOM 80 N SER A 6 -0.286 0.326 -8.697 1.00 33.54 N ATOM 81 CA SER A 6 -0.564 1.318 -9.728 1.00 73.34 C ATOM 82 C SER A 6 -0.877 2.675 -9.106 1.00 50.35 C ATOM 83 O SER A 6 -1.226 2.783 -7.931 1.00 31.53 O ATOM 84 CB SER A 6 -1.735 0.862 -10.602 1.00 11.25 C ATOM 85 OG SER A 6 -2.477 -0.163 -9.965 1.00 33.43 O ATOM 0 H SER A 6 -1.109 0.010 -8.184 1.00 33.54 H new ATOM 0 HA SER A 6 0.326 1.419 -10.349 1.00 73.34 H new ATOM 0 HB2 SER A 6 -2.387 1.710 -10.813 1.00 11.25 H new ATOM 0 HB3 SER A 6 -1.360 0.502 -11.560 1.00 11.25 H new ATOM 0 HG SER A 6 -3.220 -0.436 -10.542 1.00 33.43 H new ATOM 91 N PRO A 7 -0.749 3.739 -9.914 1.00 31.40 N ATOM 92 CA PRO A 7 -1.014 5.109 -9.466 1.00 4.20 C ATOM 93 C PRO A 7 -2.496 5.359 -9.209 1.00 43.32 C ATOM 94 O PRO A 7 -3.357 4.721 -9.814 1.00 72.21 O ATOM 95 CB PRO A 7 -0.521 5.966 -10.635 1.00 74.33 C ATOM 96 CG PRO A 7 -0.620 5.075 -11.825 1.00 73.13 C ATOM 97 CD PRO A 7 -0.337 3.685 -11.327 1.00 31.23 C ATOM 0 HA PRO A 7 -0.521 5.331 -8.520 1.00 4.20 H new ATOM 0 HB2 PRO A 7 -1.134 6.859 -10.757 1.00 74.33 H new ATOM 0 HB3 PRO A 7 0.504 6.301 -10.476 1.00 74.33 H new ATOM 0 HG2 PRO A 7 -1.611 5.134 -12.275 1.00 73.13 H new ATOM 0 HG3 PRO A 7 0.097 5.368 -12.592 1.00 73.13 H new ATOM 0 HD2 PRO A 7 -0.902 2.936 -11.882 1.00 31.23 H new ATOM 0 HD3 PRO A 7 0.717 3.428 -11.429 1.00 31.23 H new