USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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= -0.0306 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0602 USER MOD Single : A 10 A2G O4 : rot 137:sc= 0.348 USER MOD Single : A 10 A2G O6 : rot 24:sc= 0.844 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0514 USER MOD Single : A 11 A2G O4 : rot 94:sc= 0.0631 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -27.722 -6.021 -37.281 1.00 0.00 C HETATM 2 O ACE A 1 -28.207 -5.309 -36.402 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.436 -6.213 -38.615 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.795 -5.863 -39.424 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.658 -7.270 -38.760 1.00 0.00 H new HETATM 0 H3 ACE A 1 -29.365 -5.644 -38.615 1.00 0.00 H new ATOM 7 N PRO A 2 -26.587 -6.643 -37.121 1.00 0.00 N ATOM 8 CA PRO A 2 -25.781 -6.552 -35.874 1.00 0.00 C ATOM 9 C PRO A 2 -25.679 -5.118 -35.363 1.00 0.00 C ATOM 10 O PRO A 2 -26.155 -4.183 -36.009 1.00 0.00 O ATOM 11 CB PRO A 2 -24.396 -7.088 -36.273 1.00 0.00 C ATOM 12 CG PRO A 2 -24.470 -7.458 -37.725 1.00 0.00 C ATOM 13 CD PRO A 2 -25.946 -7.504 -38.114 1.00 0.00 C ATOM 0 HA PRO A 2 -26.235 -7.118 -35.060 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -23.628 -6.333 -36.106 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -24.129 -7.954 -35.668 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.936 -6.729 -38.334 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -23.998 -8.425 -37.899 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.106 -7.136 -39.127 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.339 -8.520 -38.078 1.00 0.00 H new ATOM 21 N THR A 3 -25.056 -4.951 -34.201 1.00 0.00 N ATOM 22 CA THR A 3 -24.898 -3.626 -33.613 1.00 0.00 C ATOM 23 C THR A 3 -23.607 -3.549 -32.804 1.00 0.00 C ATOM 24 O THR A 3 -23.327 -4.419 -31.980 1.00 0.00 O ATOM 25 CB THR A 3 -26.090 -3.312 -32.706 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.078 -4.322 -32.857 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.682 -1.955 -33.090 1.00 0.00 C ATOM 0 H THR A 3 -24.655 -5.711 -33.651 1.00 0.00 H new ATOM 0 HA THR A 3 -24.852 -2.894 -34.420 1.00 0.00 H new ATOM 0 HB THR A 3 -25.758 -3.281 -31.668 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.841 -4.123 -32.275 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.531 -1.732 -32.444 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.924 -1.181 -32.973 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.014 -1.983 -34.128 1.00 0.00 H new ATOM 35 N THR A 4 -22.824 -2.502 -33.048 1.00 0.00 N ATOM 36 CA THR A 4 -21.564 -2.323 -32.336 1.00 0.00 C ATOM 37 C THR A 4 -21.370 -0.858 -31.953 1.00 0.00 C ATOM 38 O THR A 4 -22.244 -0.025 -32.185 1.00 0.00 O ATOM 39 CB THR A 4 -20.399 -2.782 -33.214 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.728 -2.540 -34.564 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.165 -4.281 -33.023 1.00 0.00 C ATOM 0 H THR A 4 -23.037 -1.771 -33.727 1.00 0.00 H new ATOM 0 HA THR A 4 -21.592 -2.924 -31.427 1.00 0.00 H new ATOM 0 HB THR A 4 -19.497 -2.237 -32.937 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.334 -4.602 -33.651 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.929 -4.482 -31.978 1.00 0.00 H new ATOM 0 HG23 THR A 4 -21.065 -4.828 -33.304 1.00 0.00 H new ATOM 48 N THR A 5 -20.217 -0.555 -31.365 1.00 0.00 N ATOM 49 CA THR A 5 -19.918 0.812 -30.954 1.00 0.00 C ATOM 50 C THR A 5 -19.091 1.524 -32.020 1.00 0.00 C ATOM 51 O THR A 5 -18.576 0.895 -32.944 1.00 0.00 O ATOM 52 CB THR A 5 -19.150 0.805 -29.630 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.717 -0.513 -29.370 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.070 1.255 -28.494 1.00 0.00 C ATOM 0 H THR A 5 -19.480 -1.231 -31.164 1.00 0.00 H new ATOM 0 HA THR A 5 -20.860 1.345 -30.824 1.00 0.00 H new ATOM 0 HB THR A 5 -18.299 1.483 -29.696 1.00 0.00 H new ATOM 0 HG21 THR A 5 -19.518 1.248 -27.554 1.00 0.00 H new ATOM 0 HG22 THR A 5 -20.430 2.264 -28.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.918 0.574 -28.421 1.00 0.00 H new ATOM 61 N PRO A 6 -18.960 2.817 -31.904 1.00 0.00 N ATOM 62 CA PRO A 6 -18.177 3.642 -32.862 1.00 0.00 C ATOM 63 C PRO A 6 -16.673 3.486 -32.655 1.00 0.00 C ATOM 64 O PRO A 6 -16.182 3.544 -31.528 1.00 0.00 O ATOM 65 CB PRO A 6 -18.619 5.087 -32.576 1.00 0.00 C ATOM 66 CG PRO A 6 -19.634 5.024 -31.473 1.00 0.00 C ATOM 67 CD PRO A 6 -19.545 3.635 -30.843 1.00 0.00 C ATOM 0 HA PRO A 6 -18.360 3.340 -33.893 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.767 5.700 -32.282 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.047 5.543 -33.469 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.439 5.796 -30.728 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.636 5.204 -31.863 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -18.922 3.639 -29.949 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.526 3.265 -30.546 1.00 0.00 H new ATOM 75 N LEU A 7 -15.947 3.287 -33.750 1.00 0.00 N ATOM 76 CA LEU A 7 -14.500 3.124 -33.677 1.00 0.00 C ATOM 77 C LEU A 7 -13.833 4.435 -33.276 1.00 0.00 C ATOM 78 O LEU A 7 -14.275 5.514 -33.672 1.00 0.00 O ATOM 79 CB LEU A 7 -13.957 2.666 -35.033 1.00 0.00 C ATOM 80 CG LEU A 7 -12.477 2.305 -34.894 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.334 1.070 -34.003 1.00 0.00 C ATOM 82 CD2 LEU A 7 -11.896 2.003 -36.276 1.00 0.00 C ATOM 0 H LEU A 7 -16.334 3.235 -34.692 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.275 2.370 -32.923 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.521 1.804 -35.390 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.082 3.457 -35.773 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.940 3.141 -34.446 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.279 0.813 -33.904 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -12.750 1.282 -33.018 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.871 0.234 -34.451 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.841 1.746 -36.179 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.434 1.167 -36.722 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.998 2.881 -36.913 1.00 0.00 H new ATOM 94 N LYS A 8 -12.766 4.334 -32.489 1.00 0.00 N ATOM 95 CA LYS A 8 -12.045 5.520 -32.040 1.00 0.00 C ATOM 96 C LYS A 8 -11.116 6.029 -33.137 1.00 0.00 C ATOM 97 O LYS A 8 -10.488 7.077 -32.984 1.00 0.00 O ATOM 98 CB LYS A 8 -11.230 5.193 -30.788 1.00 0.00 C ATOM 99 CG LYS A 8 -10.430 6.425 -30.364 1.00 0.00 C ATOM 100 CD LYS A 8 -10.264 6.429 -28.842 1.00 0.00 C ATOM 101 CE LYS A 8 -9.434 7.643 -28.421 1.00 0.00 C ATOM 102 NZ LYS A 8 -8.860 7.405 -27.067 1.00 0.00 N ATOM 0 H LYS A 8 -12.384 3.451 -32.151 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.772 6.298 -31.806 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.893 4.881 -29.981 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.556 4.360 -30.987 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.453 6.421 -30.847 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.941 7.332 -30.687 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.241 6.458 -28.359 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.775 5.511 -28.517 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.635 7.818 -29.141 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.057 8.538 -28.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.295 8.230 -26.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.631 7.258 -26.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.253 6.561 -27.091 1.00 0.00 H new HETATM 116 N NH2 A 9 -10.988 5.344 -34.241 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.936 -3.535 -35.680 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.589 -2.325 -35.367 1.00 0.00 C HETATM 122 C2 A2G A 10 -20.043 -1.674 -36.675 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.721 -0.413 -36.401 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.986 -2.630 -37.410 1.00 0.00 C HETATM 125 O3 A2G A 10 -21.310 -2.090 -38.683 1.00 0.00 O HETATM 126 C4 A2G A 10 -20.300 -3.985 -37.590 1.00 0.00 C HETATM 127 O4 A2G A 10 -19.195 -3.844 -38.470 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.810 -4.493 -36.232 1.00 0.00 C HETATM 129 C6 A2G A 10 -19.046 -5.805 -36.418 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.696 -5.524 -36.758 1.00 0.00 O HETATM 131 C7 A2G A 10 -20.259 0.735 -36.886 1.00 0.00 C HETATM 132 O7 A2G A 10 -19.250 0.809 -37.587 1.00 0.00 O HETATM 133 C8 A2G A 10 -21.057 1.985 -36.529 1.00 0.00 C HETATM 0 HO4 A2G A 10 -18.430 -4.344 -38.117 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -20.670 -2.417 -39.349 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.564 -0.412 -35.827 1.00 0.00 H new HETATM 0 H8B A2G A 10 -22.075 1.887 -36.906 1.00 0.00 H new HETATM 0 H8A A2G A 10 -21.081 2.104 -35.446 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.586 2.859 -36.979 1.00 0.00 H new HETATM 0 H6 A2G A 10 -19.513 -6.402 -37.202 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.663 -4.657 -35.573 1.00 0.00 H new HETATM 0 H4 A2G A 10 -21.009 -4.698 -38.010 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.898 -2.760 -36.828 1.00 0.00 H new HETATM 0 H2 A2G A 10 -19.173 -1.469 -37.299 1.00 0.00 H new HETATM 0 H15 A2G A 10 -17.459 -4.627 -36.442 1.00 0.00 H new HETATM 0 H14 A2G A 10 -19.086 -6.394 -35.502 1.00 0.00 H new HETATM 148 O A2G A 11 -18.098 -0.831 -27.142 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.649 -0.556 -28.450 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.698 -1.678 -28.873 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.202 -1.431 -30.223 1.00 0.00 N HETATM 152 C3 A2G A 11 -17.442 -3.013 -28.823 1.00 0.00 C HETATM 153 O3 A2G A 11 -16.534 -4.072 -29.089 1.00 0.00 O HETATM 154 C4 A2G A 11 -18.054 -3.203 -27.433 1.00 0.00 C HETATM 155 O4 A2G A 11 -17.015 -3.347 -26.475 1.00 0.00 O HETATM 156 C5 A2G A 11 -18.908 -1.984 -27.081 1.00 0.00 C HETATM 157 C6 A2G A 11 -19.450 -2.128 -25.657 1.00 0.00 C HETATM 158 O6 A2G A 11 -20.737 -1.534 -25.579 1.00 0.00 O HETATM 159 C7 A2G A 11 -14.906 -1.241 -30.455 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.056 -1.260 -29.565 1.00 0.00 O HETATM 161 C8 A2G A 11 -14.513 -0.983 -31.905 1.00 0.00 C HETATM 0 HO4 A2G A 11 -16.814 -2.474 -26.077 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -16.204 -4.440 -28.243 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -16.860 -1.404 -31.002 1.00 0.00 H new HETATM 0 H8B A2G A 11 -14.806 -1.835 -32.519 1.00 0.00 H new HETATM 0 H8A A2G A 11 -15.017 -0.086 -32.265 1.00 0.00 H new HETATM 0 H8 A2G A 11 -13.434 -0.843 -31.970 1.00 0.00 H new HETATM 0 H6 A2G A 11 -18.773 -1.650 -24.949 1.00 0.00 H new HETATM 0 H5 A2G A 11 -19.739 -1.905 -27.782 1.00 0.00 H new HETATM 0 H4 A2G A 11 -18.678 -4.096 -27.429 1.00 0.00 H new HETATM 0 H3 A2G A 11 -18.233 -3.016 -29.573 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.848 -1.710 -28.191 1.00 0.00 H new HETATM 0 H15 A2G A 11 -21.086 -1.627 -24.668 1.00 0.00 H new HETATM 0 H14 A2G A 11 -19.507 -3.181 -25.383 1.00 0.00 H new