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 1.197 -2.508 -7.752 1.00 34.32 N ATOM 61 CA PHE A 5 0.207 -1.470 -7.490 1.00 11.22 C ATOM 62 C PHE A 5 0.611 -0.155 -8.149 1.00 40.44 C ATOM 63 O PHE A 5 1.796 0.164 -8.250 1.00 31.33 O ATOM 64 CB PHE A 5 0.037 -1.266 -5.983 1.00 33.51 C ATOM 65 CG PHE A 5 -1.337 -1.610 -5.483 1.00 54.01 C ATOM 66 CD1 PHE A 5 -2.272 -0.615 -5.248 1.00 55.14 C ATOM 67 CD2 PHE A 5 -1.694 -2.928 -5.247 1.00 62.15 C ATOM 68 CE1 PHE A 5 -3.538 -0.928 -4.789 1.00 10.42 C ATOM 69 CE2 PHE A 5 -2.958 -3.247 -4.788 1.00 42.23 C ATOM 70 CZ PHE A 5 -3.881 -2.245 -4.558 1.00 24.35 C ATOM 0 HA PHE A 5 -0.743 -1.793 -7.916 1.00 11.22 H new ATOM 0 HB2 PHE A 5 0.770 -1.877 -5.457 1.00 33.51 H new ATOM 0 HB3 PHE A 5 0.254 -0.226 -5.738 1.00 33.51 H new ATOM 0 HD1 PHE A 5 -2.009 0.417 -5.425 1.00 55.14 H new ATOM 0 HD2 PHE A 5 -0.976 -3.715 -5.424 1.00 62.15 H new ATOM 0 HE1 PHE A 5 -4.258 -0.143 -4.611 1.00 10.42 H new ATOM 0 HE2 PHE A 5 -3.224 -4.278 -4.609 1.00 42.23 H new ATOM 0 HZ PHE A 5 -4.869 -2.492 -4.198 1.00 24.35 H new ATOM 80 N SER A 6 -0.383 0.605 -8.598 1.00 41.33 N ATOM 81 CA SER A 6 -0.132 1.884 -9.253 1.00 0.14 C ATOM 82 C SER A 6 -0.561 3.044 -8.360 1.00 12.52 C ATOM 83 O SER A 6 -1.352 2.886 -7.429 1.00 43.04 O ATOM 84 CB SER A 6 -0.874 1.952 -10.588 1.00 75.25 C ATOM 85 OG SER A 6 -2.037 2.755 -10.485 1.00 53.15 O ATOM 0 H SER A 6 -1.369 0.357 -8.520 1.00 41.33 H new ATOM 0 HA SER A 6 0.939 1.966 -9.437 1.00 0.14 H new ATOM 0 HB2 SER A 6 -0.214 2.359 -11.354 1.00 75.25 H new ATOM 0 HB3 SER A 6 -1.150 0.947 -10.906 1.00 75.25 H new ATOM 0 HG SER A 6 -2.493 2.784 -11.352 1.00 53.15 H new ATOM 91 N PRO A 7 -0.028 4.241 -8.649 1.00 23.23 N ATOM 92 CA PRO A 7 -0.341 5.452 -7.885 1.00 4.30 C ATOM 93 C PRO A 7 -1.772 5.927 -8.111 1.00 71.51 C ATOM 94 O PRO A 7 -2.292 5.855 -9.225 1.00 21.21 O ATOM 95 CB PRO A 7 0.655 6.481 -8.427 1.00 63.52 C ATOM 96 CG PRO A 7 0.981 6.004 -9.801 1.00 3.44 C ATOM 97 CD PRO A 7 0.921 4.503 -9.744 1.00 25.05 C ATOM 0 HA PRO A 7 -0.263 5.287 -6.810 1.00 4.30 H new ATOM 0 HB2 PRO A 7 0.220 7.480 -8.447 1.00 63.52 H new ATOM 0 HB3 PRO A 7 1.548 6.534 -7.804 1.00 63.52 H new ATOM 0 HG2 PRO A 7 0.270 6.395 -10.529 1.00 3.44 H new ATOM 0 HG3 PRO A 7 1.970 6.344 -10.107 1.00 3.44 H new ATOM 0 HD2 PRO A 7 0.574 4.079 -10.686 1.00 25.05 H new ATOM 0 HD3 PRO A 7 1.900 4.069 -9.540 1.00 25.05 H new