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= -0.92 K(o=-0.92,f=-7!) USER MOD Single : A 7 LYS NZ :NH3+ -151:sc= -0.245 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 23.221 21.974 20.757 1.00 0.00 N ATOM 57 CA ASN A 5 24.535 21.640 21.378 1.00 0.00 C ATOM 58 C ASN A 5 25.447 21.861 20.219 1.00 0.00 C ATOM 59 O ASN A 5 25.345 21.150 19.239 1.00 0.00 O ATOM 60 CB ASN A 5 24.667 20.209 21.815 1.00 0.00 C ATOM 61 CG ASN A 5 25.838 20.038 22.787 1.00 0.00 C ATOM 62 OD1 ASN A 5 26.737 20.850 22.865 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.882 19.016 23.593 1.00 0.00 N ATOM 0 HA ASN A 5 24.717 22.221 22.282 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.743 19.884 22.293 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.817 19.571 20.944 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.652 18.922 24.256 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.147 18.310 23.561 1.00 0.00 H new ATOM 70 N PRO A 6 26.328 22.815 20.311 1.00 0.00 N ATOM 71 CA PRO A 6 27.110 23.220 19.114 1.00 0.00 C ATOM 72 C PRO A 6 27.914 22.092 18.498 1.00 0.00 C ATOM 73 O PRO A 6 28.501 22.207 17.445 1.00 0.00 O ATOM 74 CB PRO A 6 28.002 24.337 19.578 1.00 0.00 C ATOM 75 CG PRO A 6 27.554 24.732 21.032 1.00 0.00 C ATOM 76 CD PRO A 6 26.680 23.582 21.542 1.00 0.00 C ATOM 0 HA PRO A 6 26.436 23.528 18.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.045 24.021 19.571 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.924 25.193 18.908 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.419 24.879 21.679 1.00 0.00 H new ATOM 0 HG3 PRO A 6 26.998 25.669 21.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.218 22.961 22.258 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.789 23.953 22.048 1.00 0.00 H new ATOM 84 N LYS A 7 27.906 21.033 19.225 1.00 0.00 N ATOM 85 CA LYS A 7 28.641 19.825 18.784 1.00 0.00 C ATOM 86 C LYS A 7 27.684 18.788 18.204 1.00 0.00 C ATOM 87 O LYS A 7 28.003 17.615 18.208 1.00 0.00 O ATOM 88 CB LYS A 7 29.409 19.208 20.006 1.00 0.00 C ATOM 89 CG LYS A 7 30.406 20.261 20.630 1.00 0.00 C ATOM 90 CD LYS A 7 30.373 20.189 22.190 1.00 0.00 C ATOM 91 CE LYS A 7 31.743 19.750 22.773 1.00 0.00 C ATOM 92 NZ LYS A 7 32.313 18.621 21.979 1.00 0.00 N ATOM 0 H LYS A 7 27.419 20.943 20.117 1.00 0.00 H new ATOM 0 HA LYS A 7 29.349 20.112 18.007 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.696 18.883 20.763 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.960 18.324 19.686 1.00 0.00 H new ATOM 0 HG2 LYS A 7 31.418 20.069 20.273 1.00 0.00 H new ATOM 0 HG3 LYS A 7 30.137 21.265 20.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.101 21.164 22.594 1.00 0.00 H new ATOM 0 HD3 LYS A 7 29.601 19.487 22.506 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.434 20.593 22.766 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.622 19.446 23.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 32.910 18.032 22.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 31.539 18.044 21.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 32.887 19.000 21.199 1.00 0.00 H new