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= -0.371 X(o=-0.37,f=-0.031) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0956) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.126 21.786 20.572 1.00 0.00 N ATOM 57 CA ASN A 5 24.400 21.340 21.199 1.00 0.00 C ATOM 58 C ASN A 5 25.397 21.743 20.142 1.00 0.00 C ATOM 59 O ASN A 5 25.267 21.277 19.025 1.00 0.00 O ATOM 60 CB ASN A 5 24.513 19.840 21.355 1.00 0.00 C ATOM 61 CG ASN A 5 25.795 19.481 22.091 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.979 19.815 23.236 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.731 18.793 21.498 1.00 0.00 N ATOM 0 HA ASN A 5 24.518 21.757 22.199 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.652 19.459 21.904 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.503 19.364 20.375 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.585 18.554 22.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.609 18.494 20.530 1.00 0.00 H new ATOM 70 N PRO A 6 26.356 22.575 20.447 1.00 0.00 N ATOM 71 CA PRO A 6 27.153 23.209 19.362 1.00 0.00 C ATOM 72 C PRO A 6 28.096 22.256 18.678 1.00 0.00 C ATOM 73 O PRO A 6 28.849 22.579 17.778 1.00 0.00 O ATOM 74 CB PRO A 6 27.871 24.340 20.035 1.00 0.00 C ATOM 75 CG PRO A 6 27.739 24.143 21.585 1.00 0.00 C ATOM 76 CD PRO A 6 26.764 22.970 21.826 1.00 0.00 C ATOM 0 HA PRO A 6 26.513 23.551 18.549 1.00 0.00 H new ATOM 0 HB2 PRO A 6 28.920 24.354 19.741 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.443 25.296 19.734 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.712 23.929 22.028 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.367 25.053 22.056 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.247 22.148 22.354 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.908 23.276 22.427 1.00 0.00 H new ATOM 84 N LYS A 7 28.001 21.059 19.154 1.00 0.00 N ATOM 85 CA LYS A 7 28.851 19.969 18.597 1.00 0.00 C ATOM 86 C LYS A 7 27.981 18.939 17.903 1.00 0.00 C ATOM 87 O LYS A 7 28.493 17.922 17.481 1.00 0.00 O ATOM 88 CB LYS A 7 29.668 19.370 19.778 1.00 0.00 C ATOM 89 CG LYS A 7 30.944 20.274 20.027 1.00 0.00 C ATOM 90 CD LYS A 7 32.137 19.702 19.196 1.00 0.00 C ATOM 91 CE LYS A 7 33.107 20.801 18.659 1.00 0.00 C ATOM 92 NZ LYS A 7 33.464 21.801 19.708 1.00 0.00 N ATOM 0 H LYS A 7 27.372 20.779 19.907 1.00 0.00 H new ATOM 0 HA LYS A 7 29.543 20.341 17.842 1.00 0.00 H new ATOM 0 HB2 LYS A 7 29.054 19.327 20.678 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.969 18.348 19.549 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.740 21.304 19.734 1.00 0.00 H new ATOM 0 HG3 LYS A 7 31.195 20.288 21.088 1.00 0.00 H new ATOM 0 HD2 LYS A 7 32.699 19.004 19.816 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.743 19.134 18.354 1.00 0.00 H new ATOM 0 HE2 LYS A 7 34.016 20.329 18.285 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.643 21.312 17.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.186 22.451 19.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.617 22.342 19.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.838 21.309 20.544 1.00 0.00 H new