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= -0.0167 USER MOD ----------------------------------------------------------------- ATOM 60 N PHE A 5 1.649 -0.917 -7.556 1.00 3.11 N ATOM 61 CA PHE A 5 0.507 -0.046 -7.304 1.00 40.04 C ATOM 62 C PHE A 5 0.377 1.010 -8.398 1.00 73.24 C ATOM 63 O PHE A 5 1.373 1.453 -8.970 1.00 73.11 O ATOM 64 CB PHE A 5 0.646 0.632 -5.940 1.00 24.12 C ATOM 65 CG PHE A 5 1.944 1.368 -5.766 1.00 12.41 C ATOM 66 CD1 PHE A 5 2.128 2.618 -6.335 1.00 11.21 C ATOM 67 CD2 PHE A 5 2.980 0.810 -5.034 1.00 54.40 C ATOM 68 CE1 PHE A 5 3.320 3.299 -6.177 1.00 25.25 C ATOM 69 CE2 PHE A 5 4.174 1.486 -4.872 1.00 1.41 C ATOM 70 CZ PHE A 5 4.345 2.732 -5.445 1.00 23.51 C ATOM 0 HA PHE A 5 -0.394 -0.660 -7.306 1.00 40.04 H new ATOM 0 HB2 PHE A 5 -0.180 1.331 -5.805 1.00 24.12 H new ATOM 0 HB3 PHE A 5 0.557 -0.122 -5.158 1.00 24.12 H new ATOM 0 HD1 PHE A 5 1.330 3.065 -6.909 1.00 11.21 H new ATOM 0 HD2 PHE A 5 2.853 -0.164 -4.585 1.00 54.40 H new ATOM 0 HE1 PHE A 5 3.450 4.273 -6.625 1.00 25.25 H new ATOM 0 HE2 PHE A 5 4.973 1.041 -4.298 1.00 1.41 H new ATOM 0 HZ PHE A 5 5.278 3.261 -5.321 1.00 23.51 H new ATOM 80 N SER A 6 -0.859 1.408 -8.684 1.00 61.54 N ATOM 81 CA SER A 6 -1.121 2.408 -9.713 1.00 31.34 C ATOM 82 C SER A 6 -1.221 3.802 -9.101 1.00 74.02 C ATOM 83 O SER A 6 -1.444 3.967 -7.902 1.00 11.23 O ATOM 84 CB SER A 6 -2.412 2.073 -10.462 1.00 13.10 C ATOM 85 OG SER A 6 -2.135 1.592 -11.766 1.00 12.50 O ATOM 0 H SER A 6 -1.694 1.053 -8.218 1.00 61.54 H new ATOM 0 HA SER A 6 -0.289 2.398 -10.417 1.00 31.34 H new ATOM 0 HB2 SER A 6 -2.974 1.323 -9.906 1.00 13.10 H new ATOM 0 HB3 SER A 6 -3.041 2.961 -10.525 1.00 13.10 H new ATOM 0 HG SER A 6 -2.976 1.383 -12.223 1.00 12.50 H new ATOM 91 N PRO A 7 -1.053 4.831 -9.945 1.00 71.33 N ATOM 92 CA PRO A 7 -1.120 6.229 -9.512 1.00 15.41 C ATOM 93 C PRO A 7 -2.535 6.650 -9.127 1.00 21.51 C ATOM 94 O PRO A 7 -3.512 6.017 -9.528 1.00 21.44 O ATOM 95 CB PRO A 7 -0.649 7.006 -10.744 1.00 22.30 C ATOM 96 CG PRO A 7 -0.957 6.112 -11.896 1.00 15.44 C ATOM 97 CD PRO A 7 -0.785 4.708 -11.388 1.00 25.41 C ATOM 0 HA PRO A 7 -0.517 6.408 -8.622 1.00 15.41 H new ATOM 0 HB2 PRO A 7 -1.169 7.960 -10.833 1.00 22.30 H new ATOM 0 HB3 PRO A 7 0.417 7.228 -10.689 1.00 22.30 H new ATOM 0 HG2 PRO A 7 -1.973 6.275 -12.256 1.00 15.44 H new ATOM 0 HG3 PRO A 7 -0.287 6.309 -12.733 1.00 15.44 H new ATOM 0 HD2 PRO A 7 -1.480 4.019 -11.868 1.00 25.41 H new ATOM 0 HD3 PRO A 7 0.220 4.332 -11.579 1.00 25.41 H new