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= -0.844 K(o=-0.84,f=-2.4!) USER MOD Single : A 7 LYS NZ :NH3+ -156:sc= -0.0704 (180deg=-0.946) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.276 21.748 20.728 1.00 0.00 N ATOM 57 CA ASN A 5 24.551 21.453 21.469 1.00 0.00 C ATOM 58 C ASN A 5 25.573 21.738 20.380 1.00 0.00 C ATOM 59 O ASN A 5 25.381 21.241 19.291 1.00 0.00 O ATOM 60 CB ASN A 5 24.742 19.983 21.846 1.00 0.00 C ATOM 61 CG ASN A 5 25.977 19.820 22.737 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.208 20.581 23.657 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.819 18.855 22.540 1.00 0.00 N ATOM 0 HA ASN A 5 24.600 22.013 22.403 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.858 19.616 22.367 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.853 19.381 20.944 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.635 18.758 23.145 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.666 18.192 21.780 1.00 0.00 H new ATOM 70 N PRO A 6 26.625 22.483 20.611 1.00 0.00 N ATOM 71 CA PRO A 6 27.441 23.019 19.483 1.00 0.00 C ATOM 72 C PRO A 6 28.225 21.962 18.719 1.00 0.00 C ATOM 73 O PRO A 6 28.965 22.242 17.793 1.00 0.00 O ATOM 74 CB PRO A 6 28.345 24.035 20.109 1.00 0.00 C ATOM 75 CG PRO A 6 28.176 23.962 21.668 1.00 0.00 C ATOM 76 CD PRO A 6 27.129 22.874 21.956 1.00 0.00 C ATOM 0 HA PRO A 6 26.791 23.445 18.719 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.381 23.842 19.831 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.099 25.034 19.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.125 23.721 22.148 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.852 24.924 22.066 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.571 22.025 22.477 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.325 23.253 22.587 1.00 0.00 H new ATOM 84 N LYS A 7 27.999 20.773 19.158 1.00 0.00 N ATOM 85 CA LYS A 7 28.668 19.598 18.537 1.00 0.00 C ATOM 86 C LYS A 7 27.756 19.088 17.396 1.00 0.00 C ATOM 87 O LYS A 7 28.202 18.388 16.505 1.00 0.00 O ATOM 88 CB LYS A 7 28.847 18.483 19.594 1.00 0.00 C ATOM 89 CG LYS A 7 29.884 18.895 20.704 1.00 0.00 C ATOM 90 CD LYS A 7 31.267 18.185 20.444 1.00 0.00 C ATOM 91 CE LYS A 7 31.882 17.628 21.760 1.00 0.00 C ATOM 92 NZ LYS A 7 31.704 18.595 22.883 1.00 0.00 N ATOM 0 H LYS A 7 27.372 20.552 19.931 1.00 0.00 H new ATOM 0 HA LYS A 7 29.649 19.875 18.151 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.885 18.263 20.058 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.181 17.568 19.105 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.016 19.977 20.705 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.504 18.619 21.688 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.130 17.371 19.733 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.960 18.893 19.989 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.409 16.679 22.014 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.943 17.426 21.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.432 18.425 23.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.795 19.566 22.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 30.761 18.469 23.304 1.00 0.00 H new