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 57:sc= 0.0804 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0488 USER MOD Single : A 8 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.00972) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0809 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.051 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.888 -8.231 -47.406 1.00 0.00 C HETATM 2 O ACE A 1 -25.770 -8.784 -46.312 1.00 0.00 O HETATM 3 CH3 ACE A 1 -24.660 -7.841 -48.222 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.685 -8.352 -49.184 1.00 0.00 H new HETATM 0 H2 ACE A 1 -24.658 -6.763 -48.384 1.00 0.00 H new HETATM 0 H3 ACE A 1 -23.758 -8.128 -47.682 1.00 0.00 H new ATOM 7 N PRO A 2 -27.054 -7.954 -47.921 1.00 0.00 N ATOM 8 CA PRO A 2 -28.337 -8.275 -47.242 1.00 0.00 C ATOM 9 C PRO A 2 -28.337 -9.682 -46.652 1.00 0.00 C ATOM 10 O PRO A 2 -27.467 -10.495 -46.964 1.00 0.00 O ATOM 11 CB PRO A 2 -29.400 -8.147 -48.346 1.00 0.00 C ATOM 12 CG PRO A 2 -28.678 -7.764 -49.605 1.00 0.00 C ATOM 13 CD PRO A 2 -27.277 -7.303 -49.212 1.00 0.00 C ATOM 0 HA PRO A 2 -28.521 -7.609 -46.399 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.934 -9.088 -48.478 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.142 -7.393 -48.082 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.625 -8.611 -50.289 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.211 -6.968 -50.125 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.533 -7.606 -49.949 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -27.220 -6.218 -49.130 1.00 0.00 H new ATOM 21 N THR A 3 -29.316 -9.961 -45.798 1.00 0.00 N ATOM 22 CA THR A 3 -29.418 -11.274 -45.171 1.00 0.00 C ATOM 23 C THR A 3 -30.240 -12.220 -46.040 1.00 0.00 C ATOM 24 O THR A 3 -31.444 -12.377 -45.838 1.00 0.00 O ATOM 25 CB THR A 3 -30.073 -11.145 -43.793 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.130 -10.198 -43.861 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.033 -10.681 -42.773 1.00 0.00 C ATOM 0 H THR A 3 -30.045 -9.302 -45.526 1.00 0.00 H new ATOM 0 HA THR A 3 -28.413 -11.682 -45.059 1.00 0.00 H new ATOM 0 HB THR A 3 -30.471 -12.112 -43.486 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.769 -10.470 -44.552 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.500 -10.590 -41.793 1.00 0.00 H new ATOM 0 HG22 THR A 3 -28.223 -11.409 -42.722 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.633 -9.713 -43.076 1.00 0.00 H new ATOM 35 N THR A 4 -29.581 -12.849 -47.008 1.00 0.00 N ATOM 36 CA THR A 4 -30.260 -13.780 -47.903 1.00 0.00 C ATOM 37 C THR A 4 -29.296 -14.855 -48.390 1.00 0.00 C ATOM 38 O THR A 4 -28.154 -14.931 -47.936 1.00 0.00 O ATOM 39 CB THR A 4 -30.835 -13.023 -49.103 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.657 -11.627 -48.911 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.326 -13.336 -49.239 1.00 0.00 C ATOM 0 H THR A 4 -28.585 -12.732 -47.192 1.00 0.00 H new ATOM 0 HA THR A 4 -31.070 -14.259 -47.353 1.00 0.00 H new ATOM 0 HB THR A 4 -30.317 -13.333 -50.010 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.023 -11.142 -49.680 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.735 -12.797 -50.094 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.461 -14.407 -49.388 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.847 -13.027 -48.333 1.00 0.00 H new ATOM 49 N THR A 5 -29.763 -15.686 -49.317 1.00 0.00 N ATOM 50 CA THR A 5 -28.933 -16.756 -49.859 1.00 0.00 C ATOM 51 C THR A 5 -29.293 -17.027 -51.316 1.00 0.00 C ATOM 52 O THR A 5 -30.403 -16.736 -51.758 1.00 0.00 O ATOM 53 CB THR A 5 -29.125 -18.032 -49.037 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.507 -18.301 -48.939 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.558 -17.834 -47.630 1.00 0.00 C ATOM 0 H THR A 5 -30.705 -15.640 -49.706 1.00 0.00 H new ATOM 0 HA THR A 5 -27.890 -16.444 -49.807 1.00 0.00 H new ATOM 0 HB THR A 5 -28.607 -18.860 -49.521 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.698 -18.746 -47.050 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.494 -17.605 -47.695 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.077 -17.010 -47.141 1.00 0.00 H new ATOM 62 N PRO A 6 -28.372 -17.577 -52.060 1.00 0.00 N ATOM 63 CA PRO A 6 -28.576 -17.895 -53.499 1.00 0.00 C ATOM 64 C PRO A 6 -29.931 -18.551 -53.753 1.00 0.00 C ATOM 65 O PRO A 6 -30.296 -19.521 -53.089 1.00 0.00 O ATOM 66 CB PRO A 6 -27.430 -18.859 -53.845 1.00 0.00 C ATOM 67 CG PRO A 6 -26.626 -19.053 -52.593 1.00 0.00 C ATOM 68 CD PRO A 6 -27.034 -17.957 -51.611 1.00 0.00 C ATOM 0 HA PRO A 6 -28.571 -16.995 -54.114 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.822 -19.811 -54.203 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.809 -18.450 -54.642 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.812 -20.039 -52.167 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.559 -18.996 -52.810 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.044 -18.322 -50.584 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.345 -17.113 -51.643 1.00 0.00 H new ATOM 76 N LEU A 7 -30.670 -18.015 -54.718 1.00 0.00 N ATOM 77 CA LEU A 7 -31.983 -18.556 -55.052 1.00 0.00 C ATOM 78 C LEU A 7 -31.843 -19.896 -55.767 1.00 0.00 C ATOM 79 O LEU A 7 -31.538 -19.946 -56.959 1.00 0.00 O ATOM 80 CB LEU A 7 -32.740 -17.574 -55.948 1.00 0.00 C ATOM 81 CG LEU A 7 -32.718 -16.183 -55.314 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.697 -15.306 -56.040 1.00 0.00 C ATOM 83 CD2 LEU A 7 -34.107 -15.549 -55.430 1.00 0.00 C ATOM 0 H LEU A 7 -30.385 -17.212 -55.279 1.00 0.00 H new ATOM 0 HA LEU A 7 -32.540 -18.706 -54.127 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.283 -17.542 -56.937 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.769 -17.907 -56.083 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.442 -16.268 -54.263 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.682 -14.314 -55.587 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.708 -15.757 -55.960 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.973 -15.221 -57.091 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.093 -14.557 -54.978 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.382 -15.465 -56.481 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.836 -16.173 -54.913 1.00 0.00 H new ATOM 95 N LYS A 8 -32.066 -20.980 -55.031 1.00 0.00 N ATOM 96 CA LYS A 8 -31.962 -22.316 -55.606 1.00 0.00 C ATOM 97 C LYS A 8 -32.694 -23.333 -54.735 1.00 0.00 C ATOM 98 O LYS A 8 -33.021 -24.425 -55.197 1.00 0.00 O ATOM 99 CB LYS A 8 -30.491 -22.717 -55.735 1.00 0.00 C ATOM 100 CG LYS A 8 -30.102 -22.765 -57.213 1.00 0.00 C ATOM 101 CD LYS A 8 -30.589 -24.080 -57.826 1.00 0.00 C ATOM 102 CE LYS A 8 -30.153 -24.151 -59.291 1.00 0.00 C ATOM 103 NZ LYS A 8 -28.723 -24.563 -59.364 1.00 0.00 N ATOM 0 H LYS A 8 -32.318 -20.960 -54.043 1.00 0.00 H new ATOM 0 HA LYS A 8 -32.422 -22.302 -56.594 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -29.861 -22.003 -55.205 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -30.327 -23.691 -55.273 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -30.541 -21.920 -57.743 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -29.020 -22.681 -57.318 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -30.180 -24.925 -57.272 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -31.675 -24.147 -57.755 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -30.776 -24.863 -59.833 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -30.288 -23.181 -59.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -28.250 -24.042 -60.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -28.254 -24.351 -58.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -28.665 -25.584 -59.553 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.972 -23.036 -53.495 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.212 -20.588 -49.301 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.809 -19.399 -49.769 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.326 -19.595 -49.769 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.987 -18.407 -50.295 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.797 -19.869 -48.339 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.169 -20.235 -48.354 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.971 -21.009 -47.740 1.00 10.00 C HETATM 128 O4 A2G A 10 -32.296 -22.226 -48.399 1.00 10.00 O HETATM 129 C5 A2G A 10 -30.482 -20.712 -47.923 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.652 -21.868 -47.362 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.770 -21.894 -45.947 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.830 -18.485 -51.319 1.00 10.00 C HETATM 133 O7 A2G A 10 -34.106 -19.546 -51.880 1.00 10.00 O HETATM 134 C8 A2G A 10 -34.381 -17.162 -51.839 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.646 -22.395 -49.112 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.247 -21.208 -48.446 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.799 -17.499 -49.869 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.924 -16.655 -51.041 1.00 10.00 H new HETATM 0 H8A A2G A 10 -33.558 -16.532 -52.175 1.00 10.00 H new HETATM 0 H8 A2G A 10 -35.056 -17.352 -52.673 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.607 -21.751 -47.648 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.226 -19.791 -47.398 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.195 -21.100 -46.677 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.668 -18.971 -47.735 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.582 -20.442 -50.405 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.240 -22.636 -45.588 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.994 -22.813 -47.783 1.00 10.00 H new