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 X(o=0,f=-0.032) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 -0.101 -3.857 -2.278 1.00 13.53 N ATOM 44 CA GLY A 3 -1.174 -4.500 -3.013 1.00 54.53 C ATOM 45 C GLY A 3 -1.557 -3.737 -4.266 1.00 10.50 C ATOM 46 O GLY A 3 -2.710 -3.773 -4.697 1.00 22.11 O ATOM 0 HA2 GLY A 3 -0.869 -5.510 -3.286 1.00 54.53 H new ATOM 0 HA3 GLY A 3 -2.047 -4.594 -2.367 1.00 54.53 H new ATOM 50 N LYS A 4 -0.588 -3.041 -4.852 1.00 74.33 N ATOM 51 CA LYS A 4 -0.828 -2.265 -6.063 1.00 72.00 C ATOM 52 C LYS A 4 -0.914 -3.175 -7.285 1.00 4.45 C ATOM 53 O LYS A 4 -1.562 -2.840 -8.275 1.00 0.11 O ATOM 54 CB LYS A 4 0.284 -1.232 -6.260 1.00 34.01 C ATOM 55 CG LYS A 4 0.324 -0.641 -7.659 1.00 23.34 C ATOM 56 CD LYS A 4 1.378 -1.317 -8.519 1.00 64.41 C ATOM 57 CE LYS A 4 2.472 -0.343 -8.929 1.00 23.22 C ATOM 58 NZ LYS A 4 3.657 -0.430 -8.031 1.00 0.23 N ATOM 0 H LYS A 4 0.371 -2.999 -4.507 1.00 74.33 H new ATOM 0 HA LYS A 4 -1.781 -1.747 -5.950 1.00 72.00 H new ATOM 0 HB2 LYS A 4 0.152 -0.426 -5.538 1.00 34.01 H new ATOM 0 HB3 LYS A 4 1.245 -1.699 -6.044 1.00 34.01 H new ATOM 0 HG2 LYS A 4 -0.654 -0.748 -8.129 1.00 23.34 H new ATOM 0 HG3 LYS A 4 0.533 0.427 -7.598 1.00 23.34 H new ATOM 0 HD2 LYS A 4 1.818 -2.150 -7.970 1.00 64.41 H new ATOM 0 HD3 LYS A 4 0.909 -1.735 -9.410 1.00 64.41 H new ATOM 0 HE2 LYS A 4 2.777 -0.551 -9.955 1.00 23.22 H new ATOM 0 HE3 LYS A 4 2.078 0.673 -8.913 1.00 23.22 H new ATOM 0 HZ1 LYS A 4 4.380 0.249 -8.344 1.00 0.23 H new ATOM 0 HZ2 LYS A 4 3.371 -0.207 -7.056 1.00 0.23 H new ATOM 0 HZ3 LYS A 4 4.049 -1.393 -8.065 1.00 0.23 H new ATOM 72 N ASN A 5 -0.256 -4.327 -7.206 1.00 1.12 N ATOM 73 CA ASN A 5 -0.259 -5.285 -8.305 1.00 63.22 C ATOM 74 C ASN A 5 -1.214 -6.439 -8.018 1.00 74.24 C ATOM 75 O ASN A 5 -1.016 -7.558 -8.494 1.00 2.54 O ATOM 76 CB ASN A 5 1.153 -5.825 -8.543 1.00 3.43 C ATOM 77 CG ASN A 5 2.018 -4.856 -9.325 1.00 43.35 C ATOM 78 OD1 ASN A 5 1.667 -4.448 -10.433 1.00 1.13 O ATOM 79 ND2 ASN A 5 3.156 -4.483 -8.752 1.00 5.30 N ATOM 0 H ASN A 5 0.286 -4.619 -6.393 1.00 1.12 H new ATOM 0 HA ASN A 5 -0.600 -4.769 -9.202 1.00 63.22 H new ATOM 0 HB2 ASN A 5 1.625 -6.036 -7.583 1.00 3.43 H new ATOM 0 HB3 ASN A 5 1.092 -6.770 -9.083 1.00 3.43 H new ATOM 0 HD21 ASN A 5 3.779 -3.833 -9.231 1.00 5.30 H new ATOM 0 HD22 ASN A 5 3.407 -4.846 -7.832 1.00 5.30 H new ATOM 86 N LYS A 6 -2.253 -6.160 -7.238 1.00 71.02 N ATOM 87 CA LYS A 6 -3.242 -7.173 -6.888 1.00 51.35 C ATOM 88 C LYS A 6 -4.604 -6.831 -7.484 1.00 34.24 C ATOM 89 O LYS A 6 -5.642 -7.206 -6.938 1.00 12.33 O ATOM 90 CB LYS A 6 -3.356 -7.301 -5.368 1.00 5.53 C ATOM 91 CG LYS A 6 -2.041 -7.638 -4.686 1.00 1.21 C ATOM 92 CD LYS A 6 -1.446 -8.927 -5.228 1.00 11.31 C ATOM 93 CE LYS A 6 -0.326 -9.442 -4.337 1.00 10.40 C ATOM 94 NZ LYS A 6 1.017 -9.172 -4.922 1.00 15.41 N ATOM 0 H LYS A 6 -2.432 -5.240 -6.836 1.00 71.02 H new ATOM 0 HA LYS A 6 -2.912 -8.126 -7.302 1.00 51.35 H new ATOM 0 HB2 LYS A 6 -3.738 -6.365 -4.960 1.00 5.53 H new ATOM 0 HB3 LYS A 6 -4.087 -8.074 -5.131 1.00 5.53 H new ATOM 0 HG2 LYS A 6 -1.335 -6.821 -4.832 1.00 1.21 H new ATOM 0 HG3 LYS A 6 -2.201 -7.733 -3.612 1.00 1.21 H new ATOM 0 HD2 LYS A 6 -2.226 -9.684 -5.307 1.00 11.31 H new ATOM 0 HD3 LYS A 6 -1.063 -8.757 -6.234 1.00 11.31 H new ATOM 0 HE2 LYS A 6 -0.396 -8.971 -3.356 1.00 10.40 H new ATOM 0 HE3 LYS A 6 -0.447 -10.515 -4.185 1.00 10.40 H new ATOM 0 HZ1 LYS A 6 1.753 -9.538 -4.285 1.00 15.41 H new ATOM 0 HZ2 LYS A 6 1.094 -9.642 -5.846 1.00 15.41 H new ATOM 0 HZ3 LYS A 6 1.143 -8.147 -5.044 1.00 15.41 H new