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= 0.238 K(o=0.24,f=-11!) USER MOD Single : A 7 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0089) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.022 21.500 20.678 1.00 0.00 N ATOM 57 CA ASN A 5 24.310 21.038 21.278 1.00 0.00 C ATOM 58 C ASN A 5 25.361 21.538 20.269 1.00 0.00 C ATOM 59 O ASN A 5 25.268 21.208 19.108 1.00 0.00 O ATOM 60 CB ASN A 5 24.353 19.504 21.384 1.00 0.00 C ATOM 61 CG ASN A 5 25.763 18.900 21.285 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.743 19.505 21.671 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.908 17.711 20.777 1.00 0.00 N ATOM 0 HA ASN A 5 24.466 21.411 22.290 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.909 19.205 22.333 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.733 19.080 20.594 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.837 17.296 20.706 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.092 17.193 20.450 1.00 0.00 H new ATOM 70 N PRO A 6 26.317 22.315 20.694 1.00 0.00 N ATOM 71 CA PRO A 6 27.317 22.945 19.783 1.00 0.00 C ATOM 72 C PRO A 6 28.029 21.908 18.943 1.00 0.00 C ATOM 73 O PRO A 6 28.584 22.202 17.908 1.00 0.00 O ATOM 74 CB PRO A 6 28.259 23.707 20.699 1.00 0.00 C ATOM 75 CG PRO A 6 27.625 23.738 22.120 1.00 0.00 C ATOM 76 CD PRO A 6 26.522 22.646 22.126 1.00 0.00 C ATOM 0 HA PRO A 6 26.853 23.613 19.057 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.236 23.225 20.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.414 24.720 20.329 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.375 23.538 22.885 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.203 24.719 22.336 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.834 21.770 22.695 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.603 23.013 22.584 1.00 0.00 H new ATOM 84 N LYS A 7 27.973 20.719 19.443 1.00 0.00 N ATOM 85 CA LYS A 7 28.616 19.587 18.745 1.00 0.00 C ATOM 86 C LYS A 7 27.540 18.792 17.983 1.00 0.00 C ATOM 87 O LYS A 7 27.712 17.604 17.777 1.00 0.00 O ATOM 88 CB LYS A 7 29.327 18.712 19.816 1.00 0.00 C ATOM 89 CG LYS A 7 30.396 19.511 20.622 1.00 0.00 C ATOM 90 CD LYS A 7 30.845 18.665 21.848 1.00 0.00 C ATOM 91 CE LYS A 7 31.735 19.529 22.795 1.00 0.00 C ATOM 92 NZ LYS A 7 33.025 19.896 22.125 1.00 0.00 N ATOM 0 H LYS A 7 27.504 20.478 20.316 1.00 0.00 H new ATOM 0 HA LYS A 7 29.354 19.928 18.019 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.584 18.309 20.504 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.804 17.862 19.328 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.253 19.738 19.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.983 20.464 20.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.971 18.301 22.389 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.400 17.789 21.512 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.198 20.434 23.081 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.941 18.977 23.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.616 20.442 22.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.529 19.031 21.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.827 20.471 21.281 1.00 0.00 H new