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= -1.76 K(o=-1.8,f=-8.9!) USER MOD Single : A 7 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.154) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.025 21.888 20.768 1.00 0.00 N ATOM 57 CA ASN A 5 24.269 21.330 21.370 1.00 0.00 C ATOM 58 C ASN A 5 25.253 21.647 20.254 1.00 0.00 C ATOM 59 O ASN A 5 25.090 21.110 19.175 1.00 0.00 O ATOM 60 CB ASN A 5 24.278 19.830 21.531 1.00 0.00 C ATOM 61 CG ASN A 5 25.691 19.336 21.872 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.550 20.090 22.281 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.007 18.090 21.740 1.00 0.00 N ATOM 0 HA ASN A 5 24.445 21.729 22.369 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.584 19.538 22.319 1.00 0.00 H new ATOM 0 HB3 ASN A 5 23.933 19.357 20.612 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.948 17.775 21.976 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.316 17.422 21.399 1.00 0.00 H new ATOM 70 N PRO A 6 26.238 22.461 20.462 1.00 0.00 N ATOM 71 CA PRO A 6 27.090 22.934 19.351 1.00 0.00 C ATOM 72 C PRO A 6 27.917 21.822 18.732 1.00 0.00 C ATOM 73 O PRO A 6 28.536 21.978 17.698 1.00 0.00 O ATOM 74 CB PRO A 6 27.941 24.020 19.939 1.00 0.00 C ATOM 75 CG PRO A 6 27.649 24.091 21.471 1.00 0.00 C ATOM 76 CD PRO A 6 26.613 23.001 21.789 1.00 0.00 C ATOM 0 HA PRO A 6 26.487 23.304 18.522 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.997 23.814 19.762 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.719 24.976 19.465 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.562 23.932 22.044 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.268 25.075 21.745 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.033 22.226 22.430 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.749 23.412 22.311 1.00 0.00 H new ATOM 84 N LYS A 7 27.871 20.722 19.400 1.00 0.00 N ATOM 85 CA LYS A 7 28.649 19.542 18.904 1.00 0.00 C ATOM 86 C LYS A 7 27.792 18.720 17.927 1.00 0.00 C ATOM 87 O LYS A 7 28.274 17.775 17.318 1.00 0.00 O ATOM 88 CB LYS A 7 29.060 18.688 20.116 1.00 0.00 C ATOM 89 CG LYS A 7 30.482 19.109 20.621 1.00 0.00 C ATOM 90 CD LYS A 7 31.579 18.486 19.685 1.00 0.00 C ATOM 91 CE LYS A 7 32.876 18.140 20.468 1.00 0.00 C ATOM 92 NZ LYS A 7 33.314 19.281 21.317 1.00 0.00 N ATOM 0 H LYS A 7 27.340 20.574 20.258 1.00 0.00 H new ATOM 0 HA LYS A 7 29.540 19.874 18.372 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.332 18.808 20.918 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.062 17.633 19.842 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.570 20.195 20.628 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.630 18.771 21.647 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.187 17.584 19.215 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.814 19.187 18.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.704 17.264 21.093 1.00 0.00 H new ATOM 0 HE3 LYS A 7 33.669 17.880 19.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.271 19.096 21.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 33.321 20.153 20.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.656 19.392 22.115 1.00 0.00 H new