USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 3 THR OG1 : rot 180:sc= -0.441 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.731 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0776 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.095 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0003 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.014 -53.383 67.008 1.00 0.00 C HETATM 2 O ACE A 1 -107.816 -52.521 67.368 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.750 -53.662 67.814 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.752 -54.700 68.147 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.874 -53.483 67.191 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.719 -53.003 68.681 1.00 0.00 H new ATOM 7 N PRO A 2 -107.199 -54.096 65.931 1.00 0.00 N ATOM 8 CA PRO A 2 -108.385 -53.936 65.047 1.00 0.00 C ATOM 9 C PRO A 2 -109.639 -54.558 65.656 1.00 0.00 C ATOM 10 O PRO A 2 -110.529 -55.013 64.937 1.00 0.00 O ATOM 11 CB PRO A 2 -107.995 -54.659 63.747 1.00 0.00 C ATOM 12 CG PRO A 2 -106.606 -55.194 63.942 1.00 0.00 C ATOM 13 CD PRO A 2 -106.297 -55.134 65.436 1.00 0.00 C ATOM 0 HA PRO A 2 -108.629 -52.886 64.889 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.693 -55.468 63.531 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.029 -53.974 62.900 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -106.535 -56.218 63.577 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -105.885 -54.603 63.377 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.482 -56.092 65.923 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.253 -54.879 65.620 1.00 0.00 H new ATOM 21 N THR A 3 -109.702 -54.572 66.983 1.00 0.00 N ATOM 22 CA THR A 3 -110.852 -55.140 67.678 1.00 0.00 C ATOM 23 C THR A 3 -111.027 -54.490 69.046 1.00 0.00 C ATOM 24 O THR A 3 -111.345 -55.161 70.027 1.00 0.00 O ATOM 25 CB THR A 3 -110.666 -56.650 67.848 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.984 -57.172 66.715 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.033 -57.323 67.978 1.00 0.00 C ATOM 0 H THR A 3 -108.976 -54.200 67.595 1.00 0.00 H new ATOM 0 HA THR A 3 -111.744 -54.949 67.081 1.00 0.00 H new ATOM 0 HB THR A 3 -110.081 -56.846 68.747 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.863 -58.138 66.823 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.899 -58.398 68.099 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.555 -56.922 68.847 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.621 -57.129 67.081 1.00 0.00 H new ATOM 35 N THR A 4 -110.816 -53.179 69.102 1.00 0.00 N ATOM 36 CA THR A 4 -110.944 -52.449 70.358 1.00 0.00 C ATOM 37 C THR A 4 -112.335 -51.836 70.484 1.00 0.00 C ATOM 38 O THR A 4 -113.201 -52.061 69.637 1.00 0.00 O ATOM 39 CB THR A 4 -109.889 -51.343 70.430 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.605 -50.907 69.119 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.607 -51.888 71.058 1.00 0.00 C ATOM 0 H THR A 4 -110.558 -52.604 68.300 1.00 0.00 H new ATOM 0 HA THR A 4 -110.793 -53.150 71.179 1.00 0.00 H new ATOM 0 HB THR A 4 -110.265 -50.518 71.036 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.860 -51.096 71.106 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.820 -52.248 72.065 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.226 -52.710 70.452 1.00 0.00 H new ATOM 48 N THR A 5 -112.543 -51.063 71.543 1.00 0.00 N ATOM 49 CA THR A 5 -113.834 -50.423 71.769 1.00 0.00 C ATOM 50 C THR A 5 -113.667 -49.161 72.609 1.00 0.00 C ATOM 51 O THR A 5 -112.812 -49.098 73.492 1.00 0.00 O ATOM 52 CB THR A 5 -114.781 -51.391 72.482 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.946 -50.692 72.897 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.078 -51.988 73.703 1.00 0.00 C ATOM 0 H THR A 5 -111.840 -50.865 72.255 1.00 0.00 H new ATOM 0 HA THR A 5 -114.256 -50.149 70.802 1.00 0.00 H new ATOM 0 HB THR A 5 -115.063 -52.193 71.800 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.554 -51.311 73.352 1.00 0.00 H new ATOM 0 HG21 THR A 5 -114.753 -52.677 74.210 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.185 -52.524 73.382 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.795 -51.188 74.387 1.00 0.00 H new ATOM 62 N PRO A 6 -114.467 -48.163 72.347 1.00 0.00 N ATOM 63 CA PRO A 6 -114.420 -46.871 73.082 1.00 0.00 C ATOM 64 C PRO A 6 -114.299 -47.074 74.589 1.00 0.00 C ATOM 65 O PRO A 6 -115.276 -47.405 75.262 1.00 0.00 O ATOM 66 CB PRO A 6 -115.748 -46.181 72.729 1.00 0.00 C ATOM 67 CG PRO A 6 -116.495 -47.107 71.814 1.00 0.00 C ATOM 68 CD PRO A 6 -115.506 -48.159 71.319 1.00 0.00 C ATOM 0 HA PRO A 6 -113.548 -46.280 72.800 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.328 -45.978 73.629 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -115.567 -45.222 72.243 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -117.325 -47.579 72.340 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -116.921 -46.556 70.975 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -115.977 -49.137 71.221 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.101 -47.900 70.341 1.00 0.00 H new ATOM 76 N LEU A 7 -113.094 -46.876 75.113 1.00 0.00 N ATOM 77 CA LEU A 7 -112.858 -47.036 76.543 1.00 0.00 C ATOM 78 C LEU A 7 -113.437 -45.856 77.316 1.00 0.00 C ATOM 79 O LEU A 7 -112.735 -44.886 77.605 1.00 0.00 O ATOM 80 CB LEU A 7 -111.356 -47.141 76.816 1.00 0.00 C ATOM 81 CG LEU A 7 -110.968 -48.612 76.976 1.00 0.00 C ATOM 82 CD1 LEU A 7 -111.694 -49.203 78.186 1.00 0.00 C ATOM 83 CD2 LEU A 7 -111.366 -49.383 75.716 1.00 0.00 C ATOM 0 H LEU A 7 -112.271 -46.606 74.574 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.351 -47.950 76.874 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -110.794 -46.693 75.996 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.100 -46.586 77.719 1.00 0.00 H new ATOM 0 HG LEU A 7 -109.891 -48.690 77.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -111.418 -50.251 78.300 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -111.411 -48.653 79.084 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -112.771 -49.126 78.037 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -111.090 -50.431 75.829 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -112.443 -49.305 75.567 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -110.849 -48.962 74.854 1.00 0.00 H new ATOM 95 N LYS A 8 -114.720 -45.945 77.650 1.00 0.00 N ATOM 96 CA LYS A 8 -115.382 -44.877 78.391 1.00 0.00 C ATOM 97 C LYS A 8 -115.127 -45.026 79.888 1.00 0.00 C ATOM 98 O LYS A 8 -114.101 -44.568 80.392 1.00 0.00 O ATOM 99 CB LYS A 8 -116.888 -44.912 78.122 1.00 0.00 C ATOM 100 CG LYS A 8 -117.150 -44.623 76.643 1.00 0.00 C ATOM 101 CD LYS A 8 -117.749 -43.224 76.494 1.00 0.00 C ATOM 102 CE LYS A 8 -117.772 -42.833 75.015 1.00 0.00 C ATOM 103 NZ LYS A 8 -119.124 -42.317 74.659 1.00 0.00 N ATOM 0 H LYS A 8 -115.318 -46.739 77.422 1.00 0.00 H new ATOM 0 HA LYS A 8 -114.975 -43.922 78.058 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -117.293 -45.888 78.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -117.396 -44.174 78.743 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.221 -44.694 76.078 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -117.831 -45.367 76.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -118.760 -43.204 76.902 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -117.162 -42.503 77.063 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -117.017 -42.072 74.817 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -117.525 -43.696 74.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -119.140 -42.051 73.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -119.835 -43.056 74.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -119.342 -41.483 75.241 1.00 0.00 H new HETATM 117 N NH2 A 9 -116.005 -45.640 80.632 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.739 -48.606 69.491 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.334 -49.725 68.872 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.354 -49.482 67.361 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.008 -50.594 66.683 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.916 -49.331 66.859 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.930 -48.922 65.500 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.189 -48.280 67.700 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.737 -46.997 67.430 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.362 -48.605 69.185 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.671 -47.535 70.032 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.288 -47.498 69.714 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.060 -50.394 65.896 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.544 -49.280 65.692 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.672 -51.639 65.262 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.447 -46.802 68.076 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.818 -47.950 65.450 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.653 -51.541 66.815 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.925 -52.138 64.644 1.00 0.00 H new HETATM 0 H8A A2G A 10 -113.007 -52.319 66.045 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.522 -51.352 64.643 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.805 -47.752 71.092 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.922 -49.579 69.399 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.128 -48.284 67.449 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.399 -50.287 66.946 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.912 -48.571 67.146 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.846 -46.811 70.256 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.124 -46.561 69.846 1.00 0.00 H new