USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 26 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 5 ASN : amide:sc= -1.16 K(o=-1.2,f=-2!) USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.337) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.014 21.911 20.733 1.00 0.00 N ATOM 57 CA ASN A 5 24.240 21.394 21.410 1.00 0.00 C ATOM 58 C ASN A 5 25.268 21.718 20.355 1.00 0.00 C ATOM 59 O ASN A 5 25.123 21.281 19.234 1.00 0.00 O ATOM 60 CB ASN A 5 24.247 19.897 21.579 1.00 0.00 C ATOM 61 CG ASN A 5 25.565 19.441 22.193 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.034 20.003 23.163 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.237 18.448 21.686 1.00 0.00 N ATOM 0 HA ASN A 5 24.370 21.809 22.409 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.416 19.592 22.216 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.102 19.414 20.613 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.124 18.167 22.103 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.876 17.951 20.872 1.00 0.00 H new ATOM 70 N PRO A 6 26.301 22.455 20.679 1.00 0.00 N ATOM 71 CA PRO A 6 27.162 23.030 19.617 1.00 0.00 C ATOM 72 C PRO A 6 28.001 21.999 18.900 1.00 0.00 C ATOM 73 O PRO A 6 28.819 22.299 18.053 1.00 0.00 O ATOM 74 CB PRO A 6 28.007 24.055 20.310 1.00 0.00 C ATOM 75 CG PRO A 6 27.835 23.860 21.856 1.00 0.00 C ATOM 76 CD PRO A 6 26.726 22.815 22.058 1.00 0.00 C ATOM 0 HA PRO A 6 26.554 23.465 18.824 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.053 23.942 20.026 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.704 25.060 20.017 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.768 23.524 22.308 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.569 24.802 22.336 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.095 21.944 22.600 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.896 23.223 22.636 1.00 0.00 H new ATOM 84 N LYS A 7 27.761 20.804 19.296 1.00 0.00 N ATOM 85 CA LYS A 7 28.487 19.652 18.699 1.00 0.00 C ATOM 86 C LYS A 7 27.516 18.726 17.967 1.00 0.00 C ATOM 87 O LYS A 7 27.885 17.633 17.574 1.00 0.00 O ATOM 88 CB LYS A 7 29.221 18.913 19.850 1.00 0.00 C ATOM 89 CG LYS A 7 30.273 19.855 20.512 1.00 0.00 C ATOM 90 CD LYS A 7 31.670 19.603 19.853 1.00 0.00 C ATOM 91 CE LYS A 7 32.688 20.756 20.114 1.00 0.00 C ATOM 92 NZ LYS A 7 32.339 21.544 21.331 1.00 0.00 N ATOM 0 H LYS A 7 27.084 20.559 20.019 1.00 0.00 H new ATOM 0 HA LYS A 7 29.211 19.994 17.960 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.500 18.580 20.596 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.714 18.021 19.463 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.979 20.897 20.384 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.324 19.668 21.585 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.082 18.669 20.236 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.540 19.477 18.778 1.00 0.00 H new ATOM 0 HE2 LYS A 7 33.688 20.338 20.227 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.715 21.418 19.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.165 22.098 21.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.551 22.188 21.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.057 20.897 22.095 1.00 0.00 H new