USER MOD reduce.3.24.130724 H: found=0, std=0, add=34, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 35 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.434 K(o=-0.43,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.191 -3.962 -1.737 1.00 13.14 N ATOM 44 CA GLY A 3 -1.582 -4.332 -1.548 1.00 22.13 C ATOM 45 C GLY A 3 -2.477 -3.804 -2.651 1.00 73.20 C ATOM 46 O GLY A 3 -3.378 -4.502 -3.118 1.00 22.12 O ATOM 0 HA2 GLY A 3 -1.663 -5.418 -1.507 1.00 22.13 H new ATOM 0 HA3 GLY A 3 -1.929 -3.950 -0.588 1.00 22.13 H new ATOM 50 N LYS A 4 -2.232 -2.567 -3.069 1.00 62.10 N ATOM 51 CA LYS A 4 -3.022 -1.944 -4.124 1.00 74.51 C ATOM 52 C LYS A 4 -2.626 -2.487 -5.493 1.00 43.04 C ATOM 53 O LYS A 4 -3.429 -2.493 -6.425 1.00 62.22 O ATOM 54 CB LYS A 4 -2.844 -0.425 -4.094 1.00 44.15 C ATOM 55 CG LYS A 4 -3.319 0.268 -5.360 1.00 12.35 C ATOM 56 CD LYS A 4 -2.163 0.574 -6.296 1.00 63.14 C ATOM 57 CE LYS A 4 -2.505 0.226 -7.737 1.00 34.21 C ATOM 58 NZ LYS A 4 -2.003 1.253 -8.690 1.00 44.24 N ATOM 0 H LYS A 4 -1.491 -1.975 -2.693 1.00 62.10 H new ATOM 0 HA LYS A 4 -4.071 -2.183 -3.948 1.00 74.51 H new ATOM 0 HB2 LYS A 4 -3.390 -0.020 -3.242 1.00 44.15 H new ATOM 0 HB3 LYS A 4 -1.790 -0.194 -3.937 1.00 44.15 H new ATOM 0 HG2 LYS A 4 -4.045 -0.364 -5.871 1.00 12.35 H new ATOM 0 HG3 LYS A 4 -3.831 1.194 -5.099 1.00 12.35 H new ATOM 0 HD2 LYS A 4 -1.908 1.631 -6.227 1.00 63.14 H new ATOM 0 HD3 LYS A 4 -1.282 0.012 -5.984 1.00 63.14 H new ATOM 0 HE2 LYS A 4 -2.075 -0.743 -7.988 1.00 34.21 H new ATOM 0 HE3 LYS A 4 -3.586 0.132 -7.841 1.00 34.21 H new ATOM 0 HZ1 LYS A 4 -2.256 0.979 -9.661 1.00 44.24 H new ATOM 0 HZ2 LYS A 4 -2.433 2.173 -8.467 1.00 44.24 H new ATOM 0 HZ3 LYS A 4 -0.969 1.325 -8.609 1.00 44.24 H new ATOM 72 N ASN A 5 -1.382 -2.943 -5.607 1.00 14.12 N ATOM 73 CA ASN A 5 -0.880 -3.489 -6.862 1.00 41.55 C ATOM 74 C ASN A 5 -0.683 -4.998 -6.760 1.00 11.04 C ATOM 75 O ASN A 5 0.189 -5.568 -7.416 1.00 53.00 O ATOM 76 CB ASN A 5 0.440 -2.816 -7.243 1.00 4.50 C ATOM 77 CG ASN A 5 0.854 -3.120 -8.670 1.00 2.31 C ATOM 78 OD1 ASN A 5 0.012 -3.237 -9.560 1.00 64.34 O ATOM 79 ND2 ASN A 5 2.157 -3.249 -8.893 1.00 51.12 N ATOM 0 H ASN A 5 -0.704 -2.945 -4.845 1.00 14.12 H new ATOM 0 HA ASN A 5 -1.620 -3.289 -7.637 1.00 41.55 H new ATOM 0 HB2 ASN A 5 0.344 -1.738 -7.117 1.00 4.50 H new ATOM 0 HB3 ASN A 5 1.224 -3.148 -6.562 1.00 4.50 H new ATOM 0 HD21 ASN A 5 2.496 -3.453 -9.833 1.00 51.12 H new ATOM 0 HD22 ASN A 5 2.819 -3.144 -8.124 1.00 51.12 H new ATOM 86 N LYS A 6 -1.500 -5.640 -5.932 1.00 23.54 N ATOM 87 CA LYS A 6 -1.418 -7.084 -5.743 1.00 13.02 C ATOM 88 C LYS A 6 -1.824 -7.823 -7.014 1.00 44.33 C ATOM 89 O LYS A 6 -1.377 -8.943 -7.262 1.00 2.40 O ATOM 90 CB LYS A 6 -2.314 -7.518 -4.580 1.00 70.45 C ATOM 91 CG LYS A 6 -3.785 -7.211 -4.798 1.00 54.45 C ATOM 92 CD LYS A 6 -4.499 -8.361 -5.488 1.00 74.00 C ATOM 93 CE LYS A 6 -5.893 -8.575 -4.917 1.00 3.04 C ATOM 94 NZ LYS A 6 -6.629 -9.650 -5.638 1.00 0.13 N ATOM 0 H LYS A 6 -2.227 -5.183 -5.381 1.00 23.54 H new ATOM 0 HA LYS A 6 -0.383 -7.337 -5.511 1.00 13.02 H new ATOM 0 HB2 LYS A 6 -2.195 -8.590 -4.421 1.00 70.45 H new ATOM 0 HB3 LYS A 6 -1.979 -7.021 -3.669 1.00 70.45 H new ATOM 0 HG2 LYS A 6 -4.261 -7.009 -3.839 1.00 54.45 H new ATOM 0 HG3 LYS A 6 -3.884 -6.307 -5.399 1.00 54.45 H new ATOM 0 HD2 LYS A 6 -4.570 -8.158 -6.557 1.00 74.00 H new ATOM 0 HD3 LYS A 6 -3.914 -9.274 -5.375 1.00 74.00 H new ATOM 0 HE2 LYS A 6 -5.817 -8.833 -3.861 1.00 3.04 H new ATOM 0 HE3 LYS A 6 -6.457 -7.644 -4.978 1.00 3.04 H new ATOM 0 HZ1 LYS A 6 -7.574 -9.765 -5.219 1.00 0.13 H new ATOM 0 HZ2 LYS A 6 -6.724 -9.393 -6.641 1.00 0.13 H new ATOM 0 HZ3 LYS A 6 -6.104 -10.544 -5.558 1.00 0.13 H new