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= -0.0245 X(o=-0.024,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.081 22.162 20.897 1.00 0.00 N ATOM 57 CA ASN A 5 24.359 21.937 21.639 1.00 0.00 C ATOM 58 C ASN A 5 25.332 21.942 20.489 1.00 0.00 C ATOM 59 O ASN A 5 25.067 21.242 19.533 1.00 0.00 O ATOM 60 CB ASN A 5 24.480 20.576 22.292 1.00 0.00 C ATOM 61 CG ASN A 5 25.421 20.683 23.498 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.028 21.165 24.539 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.651 20.268 23.456 1.00 0.00 N ATOM 0 HA ASN A 5 24.485 22.661 22.444 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.499 20.222 22.610 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.865 19.848 21.577 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.247 20.354 24.280 1.00 0.00 H new ATOM 0 HD22 ASN A 5 27.021 19.856 22.599 1.00 0.00 H new ATOM 70 N PRO A 6 26.410 22.660 20.546 1.00 0.00 N ATOM 71 CA PRO A 6 27.200 22.932 19.315 1.00 0.00 C ATOM 72 C PRO A 6 28.133 21.791 18.896 1.00 0.00 C ATOM 73 O PRO A 6 29.189 21.979 18.319 1.00 0.00 O ATOM 74 CB PRO A 6 27.912 24.209 19.641 1.00 0.00 C ATOM 75 CG PRO A 6 27.924 24.381 21.214 1.00 0.00 C ATOM 76 CD PRO A 6 26.981 23.279 21.772 1.00 0.00 C ATOM 0 HA PRO A 6 26.567 23.018 18.432 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.930 24.186 19.253 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.411 25.055 19.170 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.933 24.269 21.611 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.577 25.374 21.501 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.526 22.551 22.373 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.203 23.700 22.409 1.00 0.00 H new ATOM 84 N LYS A 7 27.644 20.643 19.228 1.00 0.00 N ATOM 85 CA LYS A 7 28.350 19.358 18.936 1.00 0.00 C ATOM 86 C LYS A 7 27.570 18.659 17.801 1.00 0.00 C ATOM 87 O LYS A 7 28.104 17.792 17.130 1.00 0.00 O ATOM 88 CB LYS A 7 28.333 18.462 20.206 1.00 0.00 C ATOM 89 CG LYS A 7 29.492 18.905 21.161 1.00 0.00 C ATOM 90 CD LYS A 7 30.839 18.219 20.753 1.00 0.00 C ATOM 91 CE LYS A 7 31.321 17.275 21.896 1.00 0.00 C ATOM 92 NZ LYS A 7 32.610 16.606 21.532 1.00 0.00 N ATOM 0 H LYS A 7 26.751 20.527 19.708 1.00 0.00 H new ATOM 0 HA LYS A 7 29.385 19.536 18.645 1.00 0.00 H new ATOM 0 HB2 LYS A 7 27.373 18.549 20.715 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.454 17.415 19.929 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.605 19.989 21.126 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.242 18.644 22.189 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.704 17.651 19.833 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.596 18.976 20.551 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.451 17.847 22.815 1.00 0.00 H new ATOM 0 HE3 LYS A 7 30.559 16.521 22.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.909 15.983 22.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.477 16.042 20.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.341 17.327 21.365 1.00 0.00 H new