USER MOD reduce.3.24.130724 H: found=0, std=0, add=25, rem=0, adj=0 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= -2.12 K(o=-2.1,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.014 21.988 20.559 1.00 0.00 N ATOM 57 CA ASN A 5 24.249 21.502 21.252 1.00 0.00 C ATOM 58 C ASN A 5 25.372 21.851 20.270 1.00 0.00 C ATOM 59 O ASN A 5 25.263 21.554 19.099 1.00 0.00 O ATOM 60 CB ASN A 5 24.167 19.987 21.444 1.00 0.00 C ATOM 61 CG ASN A 5 25.536 19.305 21.531 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.497 19.827 22.051 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.696 18.117 21.031 1.00 0.00 N ATOM 0 HA ASN A 5 24.396 21.944 22.238 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.606 19.774 22.354 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.607 19.554 20.615 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.606 17.659 21.085 1.00 0.00 H new ATOM 0 HD22 ASN A 5 24.912 17.642 20.584 1.00 0.00 H new ATOM 70 N PRO A 6 26.433 22.476 20.724 1.00 0.00 N ATOM 71 CA PRO A 6 27.515 22.940 19.799 1.00 0.00 C ATOM 72 C PRO A 6 28.119 21.797 19.015 1.00 0.00 C ATOM 73 O PRO A 6 28.757 21.991 17.995 1.00 0.00 O ATOM 74 CB PRO A 6 28.527 23.625 20.690 1.00 0.00 C ATOM 75 CG PRO A 6 27.928 23.706 22.132 1.00 0.00 C ATOM 76 CD PRO A 6 26.683 22.797 22.160 1.00 0.00 C ATOM 0 HA PRO A 6 27.132 23.619 19.037 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.465 23.070 20.698 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.751 24.623 20.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.659 23.380 22.871 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.660 24.733 22.380 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.862 21.895 22.745 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.829 23.304 22.609 1.00 0.00 H new ATOM 84 N LYS A 7 27.871 20.636 19.530 1.00 0.00 N ATOM 85 CA LYS A 7 28.390 19.406 18.873 1.00 0.00 C ATOM 86 C LYS A 7 27.227 18.669 18.186 1.00 0.00 C ATOM 87 O LYS A 7 27.231 17.454 18.094 1.00 0.00 O ATOM 88 CB LYS A 7 29.046 18.511 19.950 1.00 0.00 C ATOM 89 CG LYS A 7 30.150 19.309 20.731 1.00 0.00 C ATOM 90 CD LYS A 7 29.957 19.142 22.256 1.00 0.00 C ATOM 91 CE LYS A 7 30.343 17.702 22.678 1.00 0.00 C ATOM 92 NZ LYS A 7 29.575 17.291 23.880 1.00 0.00 N ATOM 0 H LYS A 7 27.330 20.479 20.380 1.00 0.00 H new ATOM 0 HA LYS A 7 29.134 19.659 18.117 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.287 18.153 20.646 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.488 17.632 19.481 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.139 18.953 20.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.101 20.365 20.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.572 19.865 22.791 1.00 0.00 H new ATOM 0 HD3 LYS A 7 28.920 19.344 22.525 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.145 17.011 21.859 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.412 17.652 22.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 29.845 16.324 24.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 29.784 17.941 24.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 28.557 17.320 23.668 1.00 0.00 H new