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= -0.585 X(o=-0.58,f=-0.59!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 3 0.971 -5.053 -2.392 1.00 42.23 N ATOM 44 CA GLY A 3 -0.111 -5.770 -3.041 1.00 64.12 C ATOM 45 C GLY A 3 -0.915 -4.886 -3.974 1.00 30.23 C ATOM 46 O GLY A 3 -2.094 -5.141 -4.220 1.00 12.23 O ATOM 0 HA2 GLY A 3 0.299 -6.609 -3.604 1.00 64.12 H new ATOM 0 HA3 GLY A 3 -0.772 -6.188 -2.282 1.00 64.12 H new ATOM 50 N LYS A 4 -0.278 -3.843 -4.494 1.00 3.34 N ATOM 51 CA LYS A 4 -0.941 -2.917 -5.404 1.00 45.31 C ATOM 52 C LYS A 4 -1.076 -3.525 -6.796 1.00 63.52 C ATOM 53 O LYS A 4 -1.979 -3.172 -7.553 1.00 61.30 O ATOM 54 CB LYS A 4 -0.161 -1.602 -5.484 1.00 60.22 C ATOM 55 CG LYS A 4 -0.555 -0.732 -6.665 1.00 73.22 C ATOM 56 CD LYS A 4 0.416 -0.890 -7.823 1.00 1.21 C ATOM 57 CE LYS A 4 -0.312 -0.946 -9.157 1.00 44.24 C ATOM 58 NZ LYS A 4 -0.892 0.375 -9.529 1.00 22.54 N ATOM 0 H LYS A 4 0.698 -3.617 -4.301 1.00 3.34 H new ATOM 0 HA LYS A 4 -1.940 -2.717 -5.015 1.00 45.31 H new ATOM 0 HB2 LYS A 4 -0.316 -1.041 -4.562 1.00 60.22 H new ATOM 0 HB3 LYS A 4 0.904 -1.824 -5.547 1.00 60.22 H new ATOM 0 HG2 LYS A 4 -1.560 -0.996 -6.993 1.00 73.22 H new ATOM 0 HG3 LYS A 4 -0.585 0.312 -6.354 1.00 73.22 H new ATOM 0 HD2 LYS A 4 1.119 -0.057 -7.826 1.00 1.21 H new ATOM 0 HD3 LYS A 4 1.000 -1.800 -7.688 1.00 1.21 H new ATOM 0 HE2 LYS A 4 0.379 -1.271 -9.935 1.00 44.24 H new ATOM 0 HE3 LYS A 4 -1.107 -1.690 -9.106 1.00 44.24 H new ATOM 0 HZ1 LYS A 4 -1.380 0.295 -10.444 1.00 22.54 H new ATOM 0 HZ2 LYS A 4 -1.571 0.674 -8.800 1.00 22.54 H new ATOM 0 HZ3 LYS A 4 -0.131 1.080 -9.603 1.00 22.54 H new ATOM 72 N ASN A 5 -0.172 -4.443 -7.126 1.00 54.11 N ATOM 73 CA ASN A 5 -0.192 -5.101 -8.427 1.00 60.52 C ATOM 74 C ASN A 5 -0.448 -6.598 -8.276 1.00 14.23 C ATOM 75 O ASN A 5 -0.024 -7.399 -9.109 1.00 35.44 O ATOM 76 CB ASN A 5 1.132 -4.871 -9.159 1.00 20.13 C ATOM 77 CG ASN A 5 2.313 -5.468 -8.418 1.00 61.44 C ATOM 78 OD1 ASN A 5 2.388 -6.682 -8.223 1.00 44.43 O ATOM 79 ND2 ASN A 5 3.242 -4.616 -8.002 1.00 25.31 N ATOM 0 H ASN A 5 0.582 -4.747 -6.511 1.00 54.11 H new ATOM 0 HA ASN A 5 -1.003 -4.668 -9.012 1.00 60.52 H new ATOM 0 HB2 ASN A 5 1.074 -5.308 -10.156 1.00 20.13 H new ATOM 0 HB3 ASN A 5 1.291 -3.801 -9.289 1.00 20.13 H new ATOM 0 HD21 ASN A 5 4.060 -4.959 -7.498 1.00 25.31 H new ATOM 0 HD22 ASN A 5 3.138 -3.618 -8.186 1.00 25.31 H new ATOM 86 N LYS A 6 -1.146 -6.968 -7.207 1.00 41.40 N ATOM 87 CA LYS A 6 -1.462 -8.367 -6.946 1.00 2.14 C ATOM 88 C LYS A 6 -2.337 -8.943 -8.054 1.00 21.41 C ATOM 89 O LYS A 6 -2.329 -10.149 -8.300 1.00 62.41 O ATOM 90 CB LYS A 6 -2.170 -8.508 -5.596 1.00 53.44 C ATOM 91 CG LYS A 6 -3.597 -7.986 -5.601 1.00 42.03 C ATOM 92 CD LYS A 6 -4.014 -7.490 -4.227 1.00 22.01 C ATOM 93 CE LYS A 6 -4.800 -8.548 -3.468 1.00 15.43 C ATOM 94 NZ LYS A 6 -6.269 -8.322 -3.564 1.00 13.22 N ATOM 0 H LYS A 6 -1.504 -6.318 -6.507 1.00 41.40 H new ATOM 0 HA LYS A 6 -0.527 -8.926 -6.919 1.00 2.14 H new ATOM 0 HB2 LYS A 6 -2.177 -9.559 -5.307 1.00 53.44 H new ATOM 0 HB3 LYS A 6 -1.599 -7.973 -4.838 1.00 53.44 H new ATOM 0 HG2 LYS A 6 -3.686 -7.175 -6.324 1.00 42.03 H new ATOM 0 HG3 LYS A 6 -4.274 -8.777 -5.924 1.00 42.03 H new ATOM 0 HD2 LYS A 6 -3.129 -7.213 -3.655 1.00 22.01 H new ATOM 0 HD3 LYS A 6 -4.620 -6.590 -4.332 1.00 22.01 H new ATOM 0 HE2 LYS A 6 -4.558 -9.534 -3.864 1.00 15.43 H new ATOM 0 HE3 LYS A 6 -4.499 -8.542 -2.420 1.00 15.43 H new ATOM 0 HZ1 LYS A 6 -6.770 -9.064 -3.034 1.00 13.22 H new ATOM 0 HZ2 LYS A 6 -6.504 -7.391 -3.163 1.00 13.22 H new ATOM 0 HZ3 LYS A 6 -6.561 -8.353 -4.562 1.00 13.22 H new