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= -1.16 K(o=-1.2,f=-3.4!) USER MOD Single : A 7 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00673) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.124 22.122 20.647 1.00 0.00 N ATOM 57 CA ASN A 5 24.402 21.828 21.348 1.00 0.00 C ATOM 58 C ASN A 5 25.452 22.032 20.261 1.00 0.00 C ATOM 59 O ASN A 5 25.219 21.567 19.148 1.00 0.00 O ATOM 60 CB ASN A 5 24.499 20.382 21.818 1.00 0.00 C ATOM 61 CG ASN A 5 25.613 20.238 22.859 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.835 21.094 23.681 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.352 19.163 22.875 1.00 0.00 N ATOM 0 HA ASN A 5 24.511 22.453 22.234 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.548 20.067 22.247 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.698 19.728 20.969 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.093 19.064 23.569 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.189 18.422 22.193 1.00 0.00 H new ATOM 70 N PRO A 6 26.562 22.671 20.521 1.00 0.00 N ATOM 71 CA PRO A 6 27.496 23.024 19.430 1.00 0.00 C ATOM 72 C PRO A 6 28.090 21.787 18.772 1.00 0.00 C ATOM 73 O PRO A 6 28.670 21.835 17.704 1.00 0.00 O ATOM 74 CB PRO A 6 28.550 23.878 20.070 1.00 0.00 C ATOM 75 CG PRO A 6 28.147 24.103 21.567 1.00 0.00 C ATOM 76 CD PRO A 6 27.002 23.127 21.872 1.00 0.00 C ATOM 0 HA PRO A 6 26.988 23.555 18.625 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.524 23.393 20.006 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.635 24.832 19.550 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.995 23.921 22.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.830 25.133 21.731 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.339 22.293 22.487 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.192 23.615 22.414 1.00 0.00 H new ATOM 84 N LYS A 7 27.901 20.706 19.465 1.00 0.00 N ATOM 85 CA LYS A 7 28.420 19.397 18.971 1.00 0.00 C ATOM 86 C LYS A 7 27.307 18.616 18.259 1.00 0.00 C ATOM 87 O LYS A 7 27.448 17.429 18.058 1.00 0.00 O ATOM 88 CB LYS A 7 28.955 18.565 20.182 1.00 0.00 C ATOM 89 CG LYS A 7 30.143 19.269 20.921 1.00 0.00 C ATOM 90 CD LYS A 7 30.321 18.596 22.334 1.00 0.00 C ATOM 91 CE LYS A 7 31.801 18.260 22.656 1.00 0.00 C ATOM 92 NZ LYS A 7 32.636 19.504 22.676 1.00 0.00 N ATOM 0 H LYS A 7 27.408 20.667 20.357 1.00 0.00 H new ATOM 0 HA LYS A 7 29.228 19.578 18.262 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.142 18.395 20.888 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.280 17.586 19.830 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.060 19.176 20.339 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.942 20.335 21.031 1.00 0.00 H new ATOM 0 HD2 LYS A 7 29.929 19.263 23.102 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.728 17.682 22.374 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.863 17.759 23.622 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.192 17.566 21.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.612 19.263 22.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.633 19.939 21.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.244 20.174 23.367 1.00 0.00 H new