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= -2.8 X(o=-2.8,f=-2.6!) USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0167) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.102 21.804 20.561 1.00 0.00 N ATOM 57 CA ASN A 5 24.310 21.367 21.349 1.00 0.00 C ATOM 58 C ASN A 5 25.471 21.743 20.432 1.00 0.00 C ATOM 59 O ASN A 5 25.356 21.500 19.251 1.00 0.00 O ATOM 60 CB ASN A 5 24.338 19.848 21.554 1.00 0.00 C ATOM 61 CG ASN A 5 25.633 19.377 22.205 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.955 19.716 23.331 1.00 0.00 O ATOM 63 ND2 ASN A 5 26.424 18.586 21.555 1.00 0.00 N ATOM 0 HA ASN A 5 24.333 21.822 22.339 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.493 19.552 22.175 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.216 19.351 20.592 1.00 0.00 H new ATOM 0 HD21 ASN A 5 27.290 18.263 21.987 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.182 18.285 20.611 1.00 0.00 H new ATOM 70 N PRO A 6 26.542 22.315 20.921 1.00 0.00 N ATOM 71 CA PRO A 6 27.617 22.798 20.008 1.00 0.00 C ATOM 72 C PRO A 6 28.202 21.739 19.080 1.00 0.00 C ATOM 73 O PRO A 6 28.889 22.046 18.127 1.00 0.00 O ATOM 74 CB PRO A 6 28.690 23.374 20.913 1.00 0.00 C ATOM 75 CG PRO A 6 28.094 23.448 22.344 1.00 0.00 C ATOM 76 CD PRO A 6 26.829 22.546 22.362 1.00 0.00 C ATOM 0 HA PRO A 6 27.193 23.530 19.320 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.581 22.747 20.900 1.00 0.00 H new ATOM 0 HB3 PRO A 6 28.991 24.364 20.570 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.820 23.107 23.081 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.837 24.476 22.601 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.012 21.610 22.889 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.994 23.036 22.863 1.00 0.00 H new ATOM 84 N LYS A 7 27.887 20.530 19.411 1.00 0.00 N ATOM 85 CA LYS A 7 28.377 19.388 18.578 1.00 0.00 C ATOM 86 C LYS A 7 27.185 18.792 17.813 1.00 0.00 C ATOM 87 O LYS A 7 27.185 17.617 17.492 1.00 0.00 O ATOM 88 CB LYS A 7 29.050 18.320 19.509 1.00 0.00 C ATOM 89 CG LYS A 7 30.498 18.784 19.895 1.00 0.00 C ATOM 90 CD LYS A 7 30.782 18.652 21.433 1.00 0.00 C ATOM 91 CE LYS A 7 31.974 17.698 21.693 1.00 0.00 C ATOM 92 NZ LYS A 7 31.600 16.312 21.312 1.00 0.00 N ATOM 0 H LYS A 7 27.315 20.272 20.216 1.00 0.00 H new ATOM 0 HA LYS A 7 29.122 19.725 17.857 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.451 18.181 20.409 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.091 17.356 19.001 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.226 18.190 19.342 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.637 19.822 19.591 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.998 19.634 21.853 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.893 18.277 21.941 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.842 18.021 21.119 1.00 0.00 H new ATOM 0 HE3 LYS A 7 32.257 17.732 22.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.349 15.655 21.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 30.706 16.054 21.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 31.483 16.255 20.280 1.00 0.00 H new