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= -0.876 K(o=-0.88,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ -162:sc= 0 (180deg=-0.394) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.022 21.619 20.789 1.00 0.00 N ATOM 57 CA ASN A 5 24.322 21.228 21.399 1.00 0.00 C ATOM 58 C ASN A 5 25.339 21.613 20.306 1.00 0.00 C ATOM 59 O ASN A 5 25.207 21.172 19.181 1.00 0.00 O ATOM 60 CB ASN A 5 24.400 19.708 21.674 1.00 0.00 C ATOM 61 CG ASN A 5 25.820 19.141 21.558 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.810 19.787 21.828 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.003 17.918 21.185 1.00 0.00 N ATOM 0 HA ASN A 5 24.489 21.710 22.362 1.00 0.00 H new ATOM 0 HB2 ASN A 5 24.017 19.507 22.674 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.749 19.185 20.973 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.948 17.538 21.129 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.203 17.332 20.947 1.00 0.00 H new ATOM 70 N PRO A 6 26.321 22.412 20.627 1.00 0.00 N ATOM 71 CA PRO A 6 27.261 22.957 19.609 1.00 0.00 C ATOM 72 C PRO A 6 27.999 21.895 18.830 1.00 0.00 C ATOM 73 O PRO A 6 28.576 22.152 17.796 1.00 0.00 O ATOM 74 CB PRO A 6 28.200 23.849 20.377 1.00 0.00 C ATOM 75 CG PRO A 6 27.655 23.985 21.840 1.00 0.00 C ATOM 76 CD PRO A 6 26.616 22.866 22.022 1.00 0.00 C ATOM 0 HA PRO A 6 26.714 23.500 18.838 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.205 23.428 20.383 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.267 24.828 19.903 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.462 23.887 22.566 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.203 24.964 21.996 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.009 22.052 22.631 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.718 23.232 22.520 1.00 0.00 H new ATOM 84 N LYS A 7 27.945 20.727 19.382 1.00 0.00 N ATOM 85 CA LYS A 7 28.626 19.562 18.749 1.00 0.00 C ATOM 86 C LYS A 7 27.621 18.733 17.930 1.00 0.00 C ATOM 87 O LYS A 7 27.900 17.597 17.586 1.00 0.00 O ATOM 88 CB LYS A 7 29.282 18.687 19.867 1.00 0.00 C ATOM 89 CG LYS A 7 29.963 19.588 20.967 1.00 0.00 C ATOM 90 CD LYS A 7 30.852 18.684 21.874 1.00 0.00 C ATOM 91 CE LYS A 7 31.040 19.283 23.297 1.00 0.00 C ATOM 92 NZ LYS A 7 31.189 20.764 23.239 1.00 0.00 N ATOM 0 H LYS A 7 27.456 20.520 20.253 1.00 0.00 H new ATOM 0 HA LYS A 7 29.400 19.917 18.068 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.524 18.054 20.329 1.00 0.00 H new ATOM 0 HB3 LYS A 7 30.025 18.024 19.425 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.568 20.364 20.498 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.204 20.093 21.565 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.399 17.696 21.955 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.827 18.550 21.406 1.00 0.00 H new ATOM 0 HE2 LYS A 7 30.184 19.024 23.920 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.920 18.844 23.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.609 21.106 24.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.807 21.020 22.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 30.255 21.202 23.107 1.00 0.00 H new