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= 0.159 K(o=0.16,f=-2.1!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.420 -3.542 -3.618 1.00 14.41 N ATOM 44 CA GLY A 3 -1.440 -4.261 -4.359 1.00 51.52 C ATOM 45 C GLY A 3 -1.473 -3.873 -5.824 1.00 70.43 C ATOM 46 O GLY A 3 -2.507 -3.990 -6.482 1.00 71.23 O ATOM 0 HA2 GLY A 3 -1.259 -5.333 -4.274 1.00 51.52 H new ATOM 0 HA3 GLY A 3 -2.415 -4.066 -3.912 1.00 51.52 H new ATOM 50 N LYS A 4 -0.339 -3.409 -6.338 1.00 22.24 N ATOM 51 CA LYS A 4 -0.240 -3.003 -7.734 1.00 55.54 C ATOM 52 C LYS A 4 -0.157 -4.219 -8.651 1.00 31.12 C ATOM 53 O LYS A 4 -0.546 -4.157 -9.816 1.00 62.43 O ATOM 54 CB LYS A 4 0.985 -2.110 -7.942 1.00 11.51 C ATOM 55 CG LYS A 4 1.377 -1.944 -9.400 1.00 22.41 C ATOM 56 CD LYS A 4 2.515 -2.877 -9.780 1.00 71.03 C ATOM 57 CE LYS A 4 2.290 -3.501 -11.149 1.00 62.01 C ATOM 58 NZ LYS A 4 2.417 -2.499 -12.243 1.00 44.22 N ATOM 0 H LYS A 4 0.526 -3.305 -5.807 1.00 22.24 H new ATOM 0 HA LYS A 4 -1.139 -2.441 -7.986 1.00 55.54 H new ATOM 0 HB2 LYS A 4 0.785 -1.128 -7.514 1.00 11.51 H new ATOM 0 HB3 LYS A 4 1.828 -2.531 -7.394 1.00 11.51 H new ATOM 0 HG2 LYS A 4 0.514 -2.144 -10.035 1.00 22.41 H new ATOM 0 HG3 LYS A 4 1.675 -0.912 -9.583 1.00 22.41 H new ATOM 0 HD2 LYS A 4 3.455 -2.325 -9.781 1.00 71.03 H new ATOM 0 HD3 LYS A 4 2.608 -3.664 -9.031 1.00 71.03 H new ATOM 0 HE2 LYS A 4 3.011 -4.303 -11.306 1.00 62.01 H new ATOM 0 HE3 LYS A 4 1.299 -3.953 -11.184 1.00 62.01 H new ATOM 0 HZ1 LYS A 4 2.257 -2.964 -13.160 1.00 44.22 H new ATOM 0 HZ2 LYS A 4 1.712 -1.747 -12.108 1.00 44.22 H new ATOM 0 HZ3 LYS A 4 3.371 -2.086 -12.226 1.00 44.22 H new ATOM 72 N ASN A 5 0.351 -5.324 -8.115 1.00 21.10 N ATOM 73 CA ASN A 5 0.484 -6.556 -8.885 1.00 42.50 C ATOM 74 C ASN A 5 -0.554 -7.585 -8.448 1.00 64.12 C ATOM 75 O ASN A 5 -0.324 -8.791 -8.538 1.00 22.45 O ATOM 76 CB ASN A 5 1.892 -7.133 -8.723 1.00 73.21 C ATOM 77 CG ASN A 5 2.162 -7.609 -7.309 1.00 21.21 C ATOM 78 OD1 ASN A 5 2.116 -6.827 -6.359 1.00 72.13 O ATOM 79 ND2 ASN A 5 2.447 -8.898 -7.163 1.00 33.11 N ATOM 0 H ASN A 5 0.677 -5.392 -7.151 1.00 21.10 H new ATOM 0 HA ASN A 5 0.314 -6.320 -9.935 1.00 42.50 H new ATOM 0 HB2 ASN A 5 2.023 -7.965 -9.415 1.00 73.21 H new ATOM 0 HB3 ASN A 5 2.626 -6.374 -8.995 1.00 73.21 H new ATOM 0 HD21 ASN A 5 2.639 -9.276 -6.235 1.00 33.11 H new ATOM 0 HD22 ASN A 5 2.474 -9.510 -7.979 1.00 33.11 H new ATOM 86 N LYS A 6 -1.697 -7.101 -7.976 1.00 11.30 N ATOM 87 CA LYS A 6 -2.772 -7.977 -7.527 1.00 33.04 C ATOM 88 C LYS A 6 -3.986 -7.864 -8.444 1.00 1.42 C ATOM 89 O LYS A 6 -4.402 -8.843 -9.062 1.00 35.32 O ATOM 90 CB LYS A 6 -3.172 -7.633 -6.090 1.00 23.11 C ATOM 91 CG LYS A 6 -2.013 -7.681 -5.109 1.00 13.14 C ATOM 92 CD LYS A 6 -1.486 -9.096 -4.937 1.00 41.41 C ATOM 93 CE LYS A 6 -0.729 -9.253 -3.627 1.00 62.23 C ATOM 94 NZ LYS A 6 0.203 -10.415 -3.661 1.00 53.44 N ATOM 0 H LYS A 6 -1.903 -6.105 -7.894 1.00 11.30 H new ATOM 0 HA LYS A 6 -2.407 -9.004 -7.561 1.00 33.04 H new ATOM 0 HB2 LYS A 6 -3.611 -6.635 -6.073 1.00 23.11 H new ATOM 0 HB3 LYS A 6 -3.945 -8.327 -5.761 1.00 23.11 H new ATOM 0 HG2 LYS A 6 -1.210 -7.033 -5.461 1.00 13.14 H new ATOM 0 HG3 LYS A 6 -2.336 -7.292 -4.143 1.00 13.14 H new ATOM 0 HD2 LYS A 6 -2.317 -9.801 -4.965 1.00 41.41 H new ATOM 0 HD3 LYS A 6 -0.829 -9.345 -5.770 1.00 41.41 H new ATOM 0 HE2 LYS A 6 -0.167 -8.342 -3.421 1.00 62.23 H new ATOM 0 HE3 LYS A 6 -1.439 -9.381 -2.810 1.00 62.23 H new ATOM 0 HZ1 LYS A 6 0.700 -10.488 -2.750 1.00 53.44 H new ATOM 0 HZ2 LYS A 6 -0.336 -11.288 -3.832 1.00 53.44 H new ATOM 0 HZ3 LYS A 6 0.897 -10.281 -4.424 1.00 53.44 H new