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= -0.196 K(o=-0.2,f=-1.8!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ASN A 5 22.983 22.030 20.557 1.00 0.00 N ATOM 57 CA ASN A 5 24.243 21.661 21.264 1.00 0.00 C ATOM 58 C ASN A 5 25.315 21.842 20.218 1.00 0.00 C ATOM 59 O ASN A 5 25.278 21.225 19.178 1.00 0.00 O ATOM 60 CB ASN A 5 24.273 20.214 21.677 1.00 0.00 C ATOM 61 CG ASN A 5 25.284 20.026 22.811 1.00 0.00 C ATOM 62 OD1 ASN A 5 25.439 20.871 23.666 1.00 0.00 O ATOM 63 ND2 ASN A 5 25.999 18.952 22.898 1.00 0.00 N ATOM 0 HA ASN A 5 24.359 22.261 22.166 1.00 0.00 H new ATOM 0 HB2 ASN A 5 23.282 19.898 22.003 1.00 0.00 H new ATOM 0 HB3 ASN A 5 24.544 19.588 20.827 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.662 18.841 23.665 1.00 0.00 H new ATOM 0 HD22 ASN A 5 25.900 18.215 22.199 1.00 0.00 H new ATOM 70 N PRO A 6 26.300 22.667 20.461 1.00 0.00 N ATOM 71 CA PRO A 6 27.266 23.050 19.388 1.00 0.00 C ATOM 72 C PRO A 6 28.214 21.955 18.918 1.00 0.00 C ATOM 73 O PRO A 6 29.198 22.172 18.229 1.00 0.00 O ATOM 74 CB PRO A 6 28.013 24.230 19.953 1.00 0.00 C ATOM 75 CG PRO A 6 27.569 24.443 21.425 1.00 0.00 C ATOM 76 CD PRO A 6 26.570 23.316 21.768 1.00 0.00 C ATOM 0 HA PRO A 6 26.716 23.274 18.474 1.00 0.00 H new ATOM 0 HB2 PRO A 6 29.088 24.055 19.904 1.00 0.00 H new ATOM 0 HB3 PRO A 6 27.808 25.124 19.364 1.00 0.00 H new ATOM 0 HG2 PRO A 6 28.429 24.412 22.094 1.00 0.00 H new ATOM 0 HG3 PRO A 6 27.103 25.421 21.549 1.00 0.00 H new ATOM 0 HD2 PRO A 6 26.993 22.611 22.484 1.00 0.00 H new ATOM 0 HD3 PRO A 6 25.658 23.713 22.213 1.00 0.00 H new ATOM 84 N LYS A 7 27.841 20.803 19.332 1.00 0.00 N ATOM 85 CA LYS A 7 28.596 19.570 19.003 1.00 0.00 C ATOM 86 C LYS A 7 27.772 18.711 18.055 1.00 0.00 C ATOM 87 O LYS A 7 28.284 17.724 17.554 1.00 0.00 O ATOM 88 CB LYS A 7 28.901 18.784 20.315 1.00 0.00 C ATOM 89 CG LYS A 7 30.190 19.345 21.032 1.00 0.00 C ATOM 90 CD LYS A 7 31.054 18.138 21.470 1.00 0.00 C ATOM 91 CE LYS A 7 32.290 18.597 22.293 1.00 0.00 C ATOM 92 NZ LYS A 7 33.266 17.472 22.406 1.00 0.00 N ATOM 0 H LYS A 7 27.014 20.647 19.908 1.00 0.00 H new ATOM 0 HA LYS A 7 29.537 19.831 18.519 1.00 0.00 H new ATOM 0 HB2 LYS A 7 28.048 18.853 20.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 29.041 17.728 20.085 1.00 0.00 H new ATOM 0 HG2 LYS A 7 30.751 19.991 20.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 29.914 19.950 21.896 1.00 0.00 H new ATOM 0 HD2 LYS A 7 30.451 17.454 22.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 31.385 17.586 20.590 1.00 0.00 H new ATOM 0 HE2 LYS A 7 32.762 19.453 21.811 1.00 0.00 H new ATOM 0 HE3 LYS A 7 31.978 18.921 23.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 34.091 17.783 22.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 32.814 16.667 22.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 33.573 17.182 21.456 1.00 0.00 H new