USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 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 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.519 USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.164 (180deg=-0.828) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.075 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0534 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.727 -10.822 -43.389 1.00 0.00 C HETATM 2 O ACE A 1 -28.108 -9.779 -42.857 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.894 -12.165 -42.687 1.00 0.00 C HETATM 0 H1 ACE A 1 -28.514 -12.821 -43.298 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.916 -12.623 -42.541 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.372 -12.013 -41.719 1.00 0.00 H new ATOM 7 N PRO A 2 -27.168 -10.833 -44.568 1.00 0.00 N ATOM 8 CA PRO A 2 -26.942 -9.602 -45.371 1.00 0.00 C ATOM 9 C PRO A 2 -28.232 -9.087 -46.005 1.00 0.00 C ATOM 10 O PRO A 2 -28.719 -8.012 -45.658 1.00 0.00 O ATOM 11 CB PRO A 2 -25.935 -10.027 -46.452 1.00 0.00 C ATOM 12 CG PRO A 2 -25.628 -11.478 -46.219 1.00 0.00 C ATOM 13 CD PRO A 2 -26.689 -12.025 -45.266 1.00 0.00 C ATOM 0 HA PRO A 2 -26.577 -8.782 -44.753 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -26.351 -9.876 -47.448 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.028 -9.426 -46.391 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -25.638 -12.028 -47.160 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.632 -11.595 -45.792 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.494 -12.525 -45.805 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.269 -12.754 -44.573 1.00 0.00 H new ATOM 21 N THR A 3 -28.780 -9.865 -46.933 1.00 0.00 N ATOM 22 CA THR A 3 -30.013 -9.477 -47.608 1.00 0.00 C ATOM 23 C THR A 3 -30.793 -10.712 -48.048 1.00 0.00 C ATOM 24 O THR A 3 -32.017 -10.762 -47.925 1.00 0.00 O ATOM 25 CB THR A 3 -29.691 -8.613 -48.830 1.00 0.00 C ATOM 26 OG1 THR A 3 -28.306 -8.717 -49.128 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.044 -7.155 -48.533 1.00 0.00 C ATOM 0 H THR A 3 -28.394 -10.760 -47.233 1.00 0.00 H new ATOM 0 HA THR A 3 -30.623 -8.904 -46.909 1.00 0.00 H new ATOM 0 HB THR A 3 -30.274 -8.958 -49.684 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.098 -8.166 -49.911 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.814 -6.540 -49.403 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.107 -7.077 -48.304 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.463 -6.807 -47.679 1.00 0.00 H new ATOM 35 N THR A 4 -30.077 -11.707 -48.561 1.00 0.00 N ATOM 36 CA THR A 4 -30.714 -12.938 -49.016 1.00 0.00 C ATOM 37 C THR A 4 -29.748 -14.113 -48.903 1.00 0.00 C ATOM 38 O THR A 4 -28.839 -14.106 -48.072 1.00 0.00 O ATOM 39 CB THR A 4 -31.168 -12.785 -50.469 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.056 -13.844 -50.800 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.950 -12.831 -51.394 1.00 0.00 C ATOM 0 H THR A 4 -29.063 -11.686 -48.672 1.00 0.00 H new ATOM 0 HA THR A 4 -31.581 -13.132 -48.384 1.00 0.00 H new ATOM 0 HB THR A 4 -31.679 -11.830 -50.592 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.349 -13.746 -51.730 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.275 -12.722 -52.429 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.269 -12.019 -51.140 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.437 -13.785 -51.273 1.00 0.00 H new ATOM 49 N THR A 5 -29.952 -15.123 -49.743 1.00 0.00 N ATOM 50 CA THR A 5 -29.096 -16.304 -49.726 1.00 0.00 C ATOM 51 C THR A 5 -29.025 -16.935 -51.113 1.00 0.00 C ATOM 52 O THR A 5 -29.917 -16.744 -51.940 1.00 0.00 O ATOM 53 CB THR A 5 -29.637 -17.326 -48.724 1.00 0.00 C ATOM 54 OG1 THR A 5 -31.029 -17.451 -48.914 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.375 -16.843 -47.297 1.00 0.00 C ATOM 0 H THR A 5 -30.697 -15.148 -50.439 1.00 0.00 H new ATOM 0 HA THR A 5 -28.093 -15.999 -49.427 1.00 0.00 H new ATOM 0 HB THR A 5 -29.142 -18.285 -48.878 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.762 -17.575 -46.588 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.302 -16.723 -47.145 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.873 -15.886 -47.139 1.00 0.00 H new ATOM 62 N PRO A 6 -27.985 -17.678 -51.373 1.00 0.00 N ATOM 63 CA PRO A 6 -27.779 -18.356 -52.682 1.00 0.00 C ATOM 64 C PRO A 6 -29.054 -19.027 -53.184 1.00 0.00 C ATOM 65 O PRO A 6 -29.454 -20.077 -52.681 1.00 0.00 O ATOM 66 CB PRO A 6 -26.685 -19.399 -52.405 1.00 0.00 C ATOM 67 CG PRO A 6 -26.316 -19.276 -50.956 1.00 0.00 C ATOM 68 CD PRO A 6 -26.889 -17.955 -50.447 1.00 0.00 C ATOM 0 HA PRO A 6 -27.499 -17.648 -53.462 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.045 -20.404 -52.627 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.816 -19.224 -53.040 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.718 -20.113 -50.386 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.233 -19.297 -50.833 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.244 -18.041 -49.420 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.142 -17.162 -50.461 1.00 0.00 H new ATOM 76 N LEU A 7 -29.687 -18.414 -54.180 1.00 0.00 N ATOM 77 CA LEU A 7 -30.919 -18.960 -54.739 1.00 0.00 C ATOM 78 C LEU A 7 -30.624 -20.207 -55.568 1.00 0.00 C ATOM 79 O LEU A 7 -29.465 -20.564 -55.778 1.00 0.00 O ATOM 80 CB LEU A 7 -31.603 -17.910 -55.617 1.00 0.00 C ATOM 81 CG LEU A 7 -30.738 -17.631 -56.846 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.360 -18.299 -58.073 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.657 -16.119 -57.077 1.00 0.00 C ATOM 0 H LEU A 7 -29.371 -17.547 -54.613 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.581 -19.233 -53.917 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.587 -18.263 -55.925 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.756 -16.991 -55.051 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.737 -18.031 -56.684 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.742 -18.099 -58.948 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.421 -19.375 -57.910 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.361 -17.900 -58.237 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.041 -15.917 -57.953 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.659 -15.721 -57.239 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.214 -15.641 -56.204 1.00 0.00 H new ATOM 95 N LYS A 8 -31.680 -20.862 -56.037 1.00 0.00 N ATOM 96 CA LYS A 8 -31.523 -22.068 -56.842 1.00 0.00 C ATOM 97 C LYS A 8 -32.799 -22.360 -57.625 1.00 0.00 C ATOM 98 O LYS A 8 -33.734 -22.956 -57.089 1.00 0.00 O ATOM 99 CB LYS A 8 -31.190 -23.259 -55.941 1.00 0.00 C ATOM 100 CG LYS A 8 -31.198 -24.544 -56.770 1.00 0.00 C ATOM 101 CD LYS A 8 -30.229 -25.555 -56.154 1.00 0.00 C ATOM 102 CE LYS A 8 -30.646 -25.850 -54.713 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.101 -26.169 -54.672 1.00 0.00 N ATOM 0 H LYS A 8 -32.647 -20.581 -55.875 1.00 0.00 H new ATOM 0 HA LYS A 8 -30.707 -21.907 -57.547 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -30.213 -23.117 -55.480 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -31.917 -23.331 -55.132 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.204 -24.962 -56.803 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -30.909 -24.328 -57.799 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.227 -26.475 -56.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -29.213 -25.161 -56.176 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.068 -26.687 -54.320 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.433 -24.990 -54.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -32.295 -26.801 -53.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -32.646 -25.290 -54.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.378 -26.639 -55.557 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.894 -21.973 -58.867 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.961 -19.777 -48.745 1.00 10.00 O HETATM 122 C1 A2G A 10 -31.284 -18.675 -49.564 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.777 -18.742 -49.891 1.00 10.00 C HETATM 124 N2 A2G A 10 -33.145 -17.647 -50.779 1.00 10.00 N HETATM 125 C3 A2G A 10 -33.579 -18.657 -48.591 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.950 -18.904 -48.863 1.00 10.00 O HETATM 127 C4 A2G A 10 -33.059 -19.704 -47.601 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.387 -21.003 -48.071 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.540 -19.575 -47.475 1.00 10.00 C HETATM 130 C6 A2G A 10 -31.009 -20.644 -46.518 1.00 10.00 C HETATM 131 O6 A2G A 10 -31.475 -20.376 -45.204 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.694 -17.882 -51.968 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.922 -19.016 -52.389 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.075 -16.653 -52.787 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.656 -21.344 -48.628 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -35.125 -19.867 -48.812 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.979 -16.685 -50.484 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.800 -16.057 -52.233 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.185 -16.054 -52.980 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.512 -16.968 -53.734 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.919 -20.653 -46.534 1.00 10.00 H new HETATM 0 H5 A2G A 10 -31.289 -18.585 -47.093 1.00 10.00 H new HETATM 0 H4 A2G A 10 -33.519 -19.544 -46.626 1.00 10.00 H new HETATM 0 H3 A2G A 10 -33.468 -17.662 -48.160 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.997 -19.684 -50.394 1.00 10.00 H new HETATM 0 H15 A2G A 10 -31.137 -21.061 -44.591 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.341 -21.632 -46.839 1.00 10.00 H new