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= -0.426 K(o=-0.43,f=-3.9!) USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0014 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.055 22.008 20.626 1.00 0.00 N ATOM 57 CA ASN A 5 24.362 21.765 21.338 1.00 0.00 C ATOM 58 C ASN A 5 25.466 21.864 20.280 1.00 0.00 C ATOM 59 O ASN A 5 25.322 21.248 19.243 1.00 0.00 O ATOM 60 CB ASN A 5 24.456 20.368 21.977 1.00 0.00 C ATOM 61 CG ASN A 5 25.141 20.465 23.351 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.227 21.532 23.924 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.634 19.420 23.928 1.00 0.00 N ATOM 0 HA ASN A 5 24.453 22.497 22.140 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.459 19.941 22.087 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.019 19.698 21.327 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.081 19.505 24.841 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.577 18.510 23.471 1.00 0.00 H new ATOM 70 N PRO A 6 26.533 22.581 20.517 1.00 0.00 N ATOM 71 CA PRO A 6 27.455 23.006 19.426 1.00 0.00 C ATOM 72 C PRO A 6 28.325 21.884 18.856 1.00 0.00 C ATOM 73 O PRO A 6 29.263 22.078 18.099 1.00 0.00 O ATOM 74 CB PRO A 6 28.278 24.095 20.033 1.00 0.00 C ATOM 75 CG PRO A 6 28.041 24.095 21.574 1.00 0.00 C ATOM 76 CD PRO A 6 26.948 23.061 21.868 1.00 0.00 C ATOM 0 HA PRO A 6 26.886 23.335 18.556 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.334 23.939 19.812 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.002 25.060 19.608 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.960 23.844 22.104 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.736 25.084 21.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.326 22.244 22.483 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.112 23.506 22.408 1.00 0.00 H new ATOM 84 N LYS A 7 27.952 20.733 19.304 1.00 0.00 N ATOM 85 CA LYS A 7 28.633 19.465 18.914 1.00 0.00 C ATOM 86 C LYS A 7 27.751 18.705 17.910 1.00 0.00 C ATOM 87 O LYS A 7 28.152 17.667 17.412 1.00 0.00 O ATOM 88 CB LYS A 7 28.865 18.616 20.205 1.00 0.00 C ATOM 89 CG LYS A 7 30.187 19.029 20.971 1.00 0.00 C ATOM 90 CD LYS A 7 30.216 20.553 21.342 1.00 0.00 C ATOM 91 CE LYS A 7 31.471 20.888 22.190 1.00 0.00 C ATOM 92 NZ LYS A 7 31.413 20.242 23.538 1.00 0.00 N ATOM 0 H LYS A 7 27.173 20.605 19.950 1.00 0.00 H new ATOM 0 HA LYS A 7 29.593 19.669 18.441 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.011 18.733 20.872 1.00 0.00 H new ATOM 0 HB3 LYS A 7 28.918 17.561 19.938 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.276 18.435 21.881 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.051 18.793 20.350 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.215 21.154 20.432 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.315 20.814 21.898 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.366 20.555 21.664 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.554 21.969 22.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.143 20.655 24.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.475 20.401 23.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.580 19.220 23.441 1.00 0.00 H new