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= -0.371 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.089 USER MOD Single : A 10 A2G O4 : rot 83:sc= 0.0585 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -108.139 -56.842 68.450 1.00 0.00 C HETATM 2 O ACE A 1 -108.249 -56.699 69.668 1.00 0.00 O HETATM 3 CH3 ACE A 1 -108.253 -58.222 67.810 1.00 0.00 C HETATM 0 H1 ACE A 1 -109.081 -58.227 67.101 1.00 0.00 H new HETATM 0 H2 ACE A 1 -107.326 -58.458 67.287 1.00 0.00 H new HETATM 0 H3 ACE A 1 -108.433 -58.968 68.584 1.00 0.00 H new ATOM 7 N PRO A 2 -107.921 -55.834 67.651 1.00 0.00 N ATOM 8 CA PRO A 2 -107.785 -54.433 68.131 1.00 0.00 C ATOM 9 C PRO A 2 -108.855 -54.076 69.160 1.00 0.00 C ATOM 10 O PRO A 2 -109.819 -54.817 69.351 1.00 0.00 O ATOM 11 CB PRO A 2 -107.941 -53.576 66.864 1.00 0.00 C ATOM 12 CG PRO A 2 -108.161 -54.521 65.719 1.00 0.00 C ATOM 13 CD PRO A 2 -107.780 -55.920 66.199 1.00 0.00 C ATOM 0 HA PRO A 2 -106.832 -54.272 68.635 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.782 -52.889 66.964 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.051 -52.969 66.697 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.202 -54.497 65.396 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.554 -54.232 64.861 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -108.436 -56.681 65.777 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.762 -56.180 65.910 1.00 0.00 H new ATOM 21 N THR A 3 -108.676 -52.937 69.821 1.00 0.00 N ATOM 22 CA THR A 3 -109.631 -52.491 70.829 1.00 0.00 C ATOM 23 C THR A 3 -109.601 -50.971 70.961 1.00 0.00 C ATOM 24 O THR A 3 -109.503 -50.436 72.065 1.00 0.00 O ATOM 25 CB THR A 3 -109.300 -53.130 72.180 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.907 -54.479 71.980 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.535 -53.084 73.083 1.00 0.00 C ATOM 0 H THR A 3 -107.884 -52.310 69.678 1.00 0.00 H new ATOM 0 HA THR A 3 -110.630 -52.797 70.517 1.00 0.00 H new ATOM 0 HB THR A 3 -108.486 -52.581 72.653 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.693 -54.889 72.844 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.299 -53.539 74.045 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.836 -52.047 73.236 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.351 -53.633 72.612 1.00 0.00 H new ATOM 35 N THR A 4 -109.685 -50.283 69.827 1.00 0.00 N ATOM 36 CA THR A 4 -109.655 -48.825 69.827 1.00 0.00 C ATOM 37 C THR A 4 -111.070 -48.258 69.824 1.00 0.00 C ATOM 38 O THR A 4 -111.272 -47.066 69.593 1.00 0.00 O ATOM 39 CB THR A 4 -108.896 -48.318 68.598 1.00 0.00 C ATOM 40 OG1 THR A 4 -108.939 -49.314 67.601 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.437 -48.047 68.964 1.00 0.00 C ATOM 0 H THR A 4 -109.774 -50.707 68.904 1.00 0.00 H new ATOM 0 HA THR A 4 -109.146 -48.492 70.731 1.00 0.00 H new ATOM 0 HB THR A 4 -109.355 -47.397 68.239 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.902 -47.687 68.085 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.393 -47.293 69.750 1.00 0.00 H new ATOM 0 HG23 THR A 4 -106.974 -48.968 69.318 1.00 0.00 H new ATOM 48 N THR A 5 -112.048 -49.122 70.080 1.00 0.00 N ATOM 49 CA THR A 5 -113.443 -48.697 70.103 1.00 0.00 C ATOM 50 C THR A 5 -113.813 -48.151 71.479 1.00 0.00 C ATOM 51 O THR A 5 -113.535 -48.775 72.504 1.00 0.00 O ATOM 52 CB THR A 5 -114.355 -49.877 69.758 1.00 0.00 C ATOM 53 OG1 THR A 5 -113.876 -50.514 68.582 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.779 -49.372 69.524 1.00 0.00 C ATOM 0 H THR A 5 -111.902 -50.113 70.273 1.00 0.00 H new ATOM 0 HA THR A 5 -113.575 -47.908 69.363 1.00 0.00 H new ATOM 0 HB THR A 5 -114.357 -50.590 70.583 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.458 -51.271 68.360 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.428 -50.213 69.278 1.00 0.00 H new ATOM 0 HG22 THR A 5 -116.145 -48.883 70.427 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.781 -48.659 68.699 1.00 0.00 H new ATOM 62 N PRO A 6 -114.434 -47.003 71.513 1.00 0.00 N ATOM 63 CA PRO A 6 -114.847 -46.342 72.780 1.00 0.00 C ATOM 64 C PRO A 6 -115.493 -47.326 73.753 1.00 0.00 C ATOM 65 O PRO A 6 -116.635 -47.742 73.564 1.00 0.00 O ATOM 66 CB PRO A 6 -115.856 -45.269 72.342 1.00 0.00 C ATOM 67 CG PRO A 6 -115.977 -45.364 70.849 1.00 0.00 C ATOM 68 CD PRO A 6 -114.807 -46.207 70.346 1.00 0.00 C ATOM 0 HA PRO A 6 -113.992 -45.926 73.313 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.823 -45.431 72.818 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -115.517 -44.277 72.639 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -116.926 -45.821 70.570 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -115.956 -44.372 70.399 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -115.099 -46.838 69.506 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -113.981 -45.584 70.004 1.00 0.00 H new ATOM 76 N LEU A 7 -114.752 -47.692 74.795 1.00 0.00 N ATOM 77 CA LEU A 7 -115.261 -48.629 75.790 1.00 0.00 C ATOM 78 C LEU A 7 -114.420 -48.569 77.061 1.00 0.00 C ATOM 79 O LEU A 7 -113.230 -48.883 77.045 1.00 0.00 O ATOM 80 CB LEU A 7 -115.239 -50.051 75.227 1.00 0.00 C ATOM 81 CG LEU A 7 -116.671 -50.512 74.948 1.00 0.00 C ATOM 82 CD1 LEU A 7 -116.643 -51.786 74.102 1.00 0.00 C ATOM 83 CD2 LEU A 7 -117.382 -50.796 76.274 1.00 0.00 C ATOM 0 H LEU A 7 -113.805 -47.357 74.971 1.00 0.00 H new ATOM 0 HA LEU A 7 -116.287 -48.351 76.033 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -114.651 -50.081 74.310 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -114.760 -50.727 75.935 1.00 0.00 H new ATOM 0 HG LEU A 7 -117.205 -49.730 74.408 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -117.664 -52.114 73.904 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -116.137 -51.585 73.158 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -116.109 -52.569 74.641 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -118.402 -51.125 76.077 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -116.847 -51.578 76.814 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -117.403 -49.888 76.877 1.00 0.00 H new ATOM 95 N LYS A 8 -115.046 -48.165 78.160 1.00 0.00 N ATOM 96 CA LYS A 8 -114.345 -48.068 79.436 1.00 0.00 C ATOM 97 C LYS A 8 -115.331 -48.159 80.597 1.00 0.00 C ATOM 98 O LYS A 8 -115.546 -47.177 81.307 1.00 0.00 O ATOM 99 CB LYS A 8 -113.582 -46.744 79.513 1.00 0.00 C ATOM 100 CG LYS A 8 -114.530 -45.589 79.184 1.00 0.00 C ATOM 101 CD LYS A 8 -114.351 -44.473 80.215 1.00 0.00 C ATOM 102 CE LYS A 8 -115.288 -43.312 79.877 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.482 -42.095 79.577 1.00 0.00 N ATOM 0 H LYS A 8 -116.031 -47.901 78.195 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.641 -48.897 79.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -113.162 -46.611 80.510 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -112.746 -46.753 78.814 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.325 -45.210 78.183 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.562 -45.939 79.187 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -114.567 -44.849 81.215 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -113.316 -44.130 80.220 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -115.910 -43.570 79.020 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -115.961 -43.119 80.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -115.118 -41.305 79.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -113.907 -41.846 80.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -113.857 -42.283 78.767 1.00 0.00 H new HETATM 117 N NH2 A 9 -115.942 -49.287 80.834 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.686 -47.963 65.847 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.000 -49.027 66.716 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.275 -50.274 65.870 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.645 -51.392 66.730 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.025 -50.625 65.060 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.341 -51.648 64.127 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.534 -49.384 64.308 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.456 -49.062 63.277 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.420 -48.204 65.276 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.981 -46.953 64.513 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.653 -47.128 64.041 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.793 -52.039 66.562 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.606 -51.745 65.685 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.072 -53.180 67.534 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.196 -48.540 63.651 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.706 -51.246 63.311 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.011 -51.683 67.474 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.288 -53.932 67.447 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.092 -52.793 68.553 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.036 -53.631 67.298 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.035 -46.080 65.163 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.689 -48.436 66.050 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.556 -49.589 63.874 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.242 -50.973 65.734 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.101 -50.072 65.188 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.372 -46.327 63.551 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.655 -46.769 63.676 1.00 0.00 H new