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= -0.0394 X(o=-0.039,f=-0.21) USER MOD Single : A 7 LYS NZ :NH3+ 136:sc= -0.181 (180deg=-0.935) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.174 21.788 20.709 1.00 0.00 N ATOM 57 CA ASN A 5 24.437 21.400 21.425 1.00 0.00 C ATOM 58 C ASN A 5 25.493 21.685 20.386 1.00 0.00 C ATOM 59 O ASN A 5 25.332 21.248 19.267 1.00 0.00 O ATOM 60 CB ASN A 5 24.522 19.919 21.754 1.00 0.00 C ATOM 61 CG ASN A 5 24.990 19.788 23.201 1.00 0.00 C ATOM 62 OD1 ASN A 5 24.350 20.282 24.100 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.077 19.147 23.512 1.00 0.00 N ATOM 0 HA ASN A 5 24.522 21.928 22.375 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.551 19.442 21.622 1.00 0.00 H new ATOM 0 HB3 ASN A 5 25.217 19.418 21.081 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.364 19.074 24.488 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.643 18.717 22.780 1.00 0.00 H new ATOM 70 N PRO A 6 26.553 22.378 20.696 1.00 0.00 N ATOM 71 CA PRO A 6 27.309 23.112 19.650 1.00 0.00 C ATOM 72 C PRO A 6 28.215 22.218 18.837 1.00 0.00 C ATOM 73 O PRO A 6 29.068 22.639 18.077 1.00 0.00 O ATOM 74 CB PRO A 6 28.061 24.145 20.420 1.00 0.00 C ATOM 75 CG PRO A 6 28.062 23.733 21.944 1.00 0.00 C ATOM 76 CD PRO A 6 27.135 22.503 22.060 1.00 0.00 C ATOM 0 HA PRO A 6 26.652 23.547 18.897 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.083 24.225 20.049 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.598 25.124 20.293 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.070 23.493 22.282 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.703 24.551 22.568 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.689 21.608 22.344 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.362 22.652 22.814 1.00 0.00 H new ATOM 84 N LYS A 7 27.978 20.973 19.076 1.00 0.00 N ATOM 85 CA LYS A 7 28.711 19.872 18.416 1.00 0.00 C ATOM 86 C LYS A 7 27.722 18.986 17.635 1.00 0.00 C ATOM 87 O LYS A 7 28.120 17.971 17.109 1.00 0.00 O ATOM 88 CB LYS A 7 29.450 19.036 19.498 1.00 0.00 C ATOM 89 CG LYS A 7 30.277 19.940 20.485 1.00 0.00 C ATOM 90 CD LYS A 7 31.697 20.218 19.898 1.00 0.00 C ATOM 91 CE LYS A 7 32.627 20.793 21.007 1.00 0.00 C ATOM 92 NZ LYS A 7 32.728 19.826 22.132 1.00 0.00 N ATOM 0 H LYS A 7 27.269 20.656 19.737 1.00 0.00 H new ATOM 0 HA LYS A 7 29.441 20.278 17.716 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.723 18.454 20.064 1.00 0.00 H new ATOM 0 HB3 LYS A 7 30.119 18.326 19.012 1.00 0.00 H new ATOM 0 HG2 LYS A 7 29.754 20.881 20.653 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.366 19.448 21.453 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.121 19.297 19.497 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.626 20.923 19.070 1.00 0.00 H new ATOM 0 HE2 LYS A 7 33.617 20.992 20.597 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.234 21.744 21.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 33.719 19.750 22.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.146 20.157 22.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.390 18.893 21.820 1.00 0.00 H new