USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 35 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.149 K(o=-0.15,f=-0.93) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0767) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.069 -3.895 -1.826 1.00 30.42 N ATOM 44 CA GLY A 3 -1.210 -4.713 -1.456 1.00 3.43 C ATOM 45 C GLY A 3 -2.379 -4.539 -2.404 1.00 14.10 C ATOM 46 O GLY A 3 -3.045 -5.509 -2.765 1.00 72.44 O ATOM 0 HA2 GLY A 3 -0.912 -5.761 -1.440 1.00 3.43 H new ATOM 0 HA3 GLY A 3 -1.525 -4.456 -0.445 1.00 3.43 H new ATOM 50 N LYS A 4 -2.633 -3.299 -2.808 1.00 4.44 N ATOM 51 CA LYS A 4 -3.730 -2.999 -3.719 1.00 73.35 C ATOM 52 C LYS A 4 -3.371 -3.390 -5.150 1.00 15.14 C ATOM 53 O LYS A 4 -4.248 -3.683 -5.961 1.00 72.32 O ATOM 54 CB LYS A 4 -4.080 -1.511 -3.659 1.00 4.54 C ATOM 55 CG LYS A 4 -4.938 -1.039 -4.819 1.00 74.33 C ATOM 56 CD LYS A 4 -4.102 -0.368 -5.895 1.00 42.05 C ATOM 57 CE LYS A 4 -4.472 1.098 -6.056 1.00 13.53 C ATOM 58 NZ LYS A 4 -5.684 1.275 -6.904 1.00 4.13 N ATOM 0 H LYS A 4 -2.092 -2.484 -2.518 1.00 4.44 H new ATOM 0 HA LYS A 4 -4.597 -3.582 -3.407 1.00 73.35 H new ATOM 0 HB2 LYS A 4 -4.603 -1.307 -2.725 1.00 4.54 H new ATOM 0 HB3 LYS A 4 -3.158 -0.930 -3.641 1.00 4.54 H new ATOM 0 HG2 LYS A 4 -5.471 -1.888 -5.248 1.00 74.33 H new ATOM 0 HG3 LYS A 4 -5.692 -0.341 -4.455 1.00 74.33 H new ATOM 0 HD2 LYS A 4 -3.045 -0.452 -5.641 1.00 42.05 H new ATOM 0 HD3 LYS A 4 -4.244 -0.886 -6.843 1.00 42.05 H new ATOM 0 HE2 LYS A 4 -4.648 1.538 -5.074 1.00 13.53 H new ATOM 0 HE3 LYS A 4 -3.636 1.637 -6.501 1.00 13.53 H new ATOM 0 HZ1 LYS A 4 -5.903 2.288 -6.989 1.00 4.13 H new ATOM 0 HZ2 LYS A 4 -5.507 0.878 -7.849 1.00 4.13 H new ATOM 0 HZ3 LYS A 4 -6.489 0.782 -6.467 1.00 4.13 H new ATOM 72 N ASN A 5 -2.077 -3.393 -5.450 1.00 41.45 N ATOM 73 CA ASN A 5 -1.603 -3.748 -6.783 1.00 24.51 C ATOM 74 C ASN A 5 -0.808 -5.051 -6.748 1.00 12.42 C ATOM 75 O ASN A 5 0.098 -5.260 -7.554 1.00 43.02 O ATOM 76 CB ASN A 5 -0.736 -2.625 -7.356 1.00 14.24 C ATOM 77 CG ASN A 5 -0.946 -2.435 -8.846 1.00 33.15 C ATOM 78 OD1 ASN A 5 -2.067 -2.539 -9.344 1.00 12.11 O ATOM 79 ND2 ASN A 5 0.135 -2.156 -9.564 1.00 51.23 N ATOM 0 H ASN A 5 -1.338 -3.154 -4.789 1.00 41.45 H new ATOM 0 HA ASN A 5 -2.473 -3.889 -7.425 1.00 24.51 H new ATOM 0 HB2 ASN A 5 -0.964 -1.693 -6.838 1.00 14.24 H new ATOM 0 HB3 ASN A 5 0.314 -2.847 -7.165 1.00 14.24 H new ATOM 0 HD21 ASN A 5 0.056 -2.018 -10.572 1.00 51.23 H new ATOM 0 HD22 ASN A 5 1.044 -2.079 -9.108 1.00 51.23 H new ATOM 86 N LYS A 6 -1.155 -5.924 -5.808 1.00 50.41 N ATOM 87 CA LYS A 6 -0.477 -7.207 -5.667 1.00 40.35 C ATOM 88 C LYS A 6 -0.736 -8.095 -6.880 1.00 51.23 C ATOM 89 O LYS A 6 0.088 -8.939 -7.231 1.00 22.24 O ATOM 90 CB LYS A 6 -0.943 -7.916 -4.394 1.00 3.01 C ATOM 91 CG LYS A 6 -2.363 -8.446 -4.478 1.00 35.32 C ATOM 92 CD LYS A 6 -2.871 -8.900 -3.119 1.00 43.41 C ATOM 93 CE LYS A 6 -4.243 -9.547 -3.224 1.00 51.20 C ATOM 94 NZ LYS A 6 -5.274 -8.585 -3.703 1.00 75.53 N ATOM 0 H LYS A 6 -1.902 -5.766 -5.132 1.00 50.41 H new ATOM 0 HA LYS A 6 0.594 -7.018 -5.599 1.00 40.35 H new ATOM 0 HB2 LYS A 6 -0.267 -8.744 -4.181 1.00 3.01 H new ATOM 0 HB3 LYS A 6 -0.872 -7.223 -3.556 1.00 3.01 H new ATOM 0 HG2 LYS A 6 -3.019 -7.670 -4.872 1.00 35.32 H new ATOM 0 HG3 LYS A 6 -2.400 -9.280 -5.178 1.00 35.32 H new ATOM 0 HD2 LYS A 6 -2.166 -9.608 -2.684 1.00 43.41 H new ATOM 0 HD3 LYS A 6 -2.921 -8.045 -2.444 1.00 43.41 H new ATOM 0 HE2 LYS A 6 -4.193 -10.396 -3.906 1.00 51.20 H new ATOM 0 HE3 LYS A 6 -4.536 -9.938 -2.250 1.00 51.20 H new ATOM 0 HZ1 LYS A 6 -6.214 -9.027 -3.649 1.00 75.53 H new ATOM 0 HZ2 LYS A 6 -5.257 -7.733 -3.107 1.00 75.53 H new ATOM 0 HZ3 LYS A 6 -5.072 -8.322 -4.689 1.00 75.53 H new