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= -0.92 K(o=-0.92,f=-7.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.068 21.922 20.632 1.00 0.00 N ATOM 57 CA ASN A 5 24.287 21.450 21.381 1.00 0.00 C ATOM 58 C ASN A 5 25.376 21.838 20.367 1.00 0.00 C ATOM 59 O ASN A 5 25.191 21.605 19.192 1.00 0.00 O ATOM 60 CB ASN A 5 24.362 19.942 21.561 1.00 0.00 C ATOM 61 CG ASN A 5 25.761 19.575 22.017 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.630 19.262 21.238 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.078 19.598 23.267 1.00 0.00 N ATOM 0 HA ASN A 5 24.337 21.863 22.388 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.627 19.612 22.295 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.126 19.438 20.624 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.026 19.358 23.557 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.381 19.856 23.965 1.00 0.00 H new ATOM 70 N PRO A 6 26.481 22.424 20.774 1.00 0.00 N ATOM 71 CA PRO A 6 27.423 22.998 19.770 1.00 0.00 C ATOM 72 C PRO A 6 28.150 21.957 18.955 1.00 0.00 C ATOM 73 O PRO A 6 28.858 22.254 18.009 1.00 0.00 O ATOM 74 CB PRO A 6 28.372 23.848 20.562 1.00 0.00 C ATOM 75 CG PRO A 6 28.153 23.523 22.085 1.00 0.00 C ATOM 76 CD PRO A 6 26.931 22.588 22.186 1.00 0.00 C ATOM 0 HA PRO A 6 26.877 23.573 19.022 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.402 23.642 20.272 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.191 24.905 20.367 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.038 23.045 22.507 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.984 24.438 22.652 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.198 21.630 22.633 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.147 23.022 22.806 1.00 0.00 H new ATOM 84 N LYS A 7 27.928 20.758 19.365 1.00 0.00 N ATOM 85 CA LYS A 7 28.560 19.591 18.681 1.00 0.00 C ATOM 86 C LYS A 7 27.498 18.823 17.897 1.00 0.00 C ATOM 87 O LYS A 7 27.824 17.807 17.310 1.00 0.00 O ATOM 88 CB LYS A 7 29.207 18.652 19.735 1.00 0.00 C ATOM 89 CG LYS A 7 30.015 19.470 20.788 1.00 0.00 C ATOM 90 CD LYS A 7 31.282 18.690 21.250 1.00 0.00 C ATOM 91 CE LYS A 7 30.998 17.890 22.568 1.00 0.00 C ATOM 92 NZ LYS A 7 31.306 16.430 22.419 1.00 0.00 N ATOM 0 H LYS A 7 27.329 20.520 20.155 1.00 0.00 H new ATOM 0 HA LYS A 7 29.330 19.948 17.997 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.432 18.072 20.236 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.866 17.940 19.238 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.310 20.429 20.361 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.383 19.686 21.649 1.00 0.00 H new ATOM 0 HD2 LYS A 7 31.598 18.004 20.464 1.00 0.00 H new ATOM 0 HD3 LYS A 7 32.104 19.387 21.413 1.00 0.00 H new ATOM 0 HE2 LYS A 7 31.596 18.305 23.379 1.00 0.00 H new ATOM 0 HE3 LYS A 7 29.952 18.013 22.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 31.104 15.940 23.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.718 16.027 21.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.310 16.310 22.178 1.00 0.00 H new