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 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0642 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0826 USER MOD Single : A 10 A2G O6 : rot 14:sc= 0.585 USER MOD Single : A 11 A2G O3 : rot 95:sc= 0.0597 USER MOD Single : A 11 A2G O4 : rot 90:sc= 0.0619 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -25.767 -7.231 -37.375 1.00 0.00 C HETATM 2 O ACE A 1 -25.808 -6.101 -37.861 1.00 0.00 O HETATM 3 CH3 ACE A 1 -25.416 -8.441 -38.235 1.00 0.00 C HETATM 0 H1 ACE A 1 -24.522 -8.922 -37.839 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.245 -9.149 -38.222 1.00 0.00 H new HETATM 0 H3 ACE A 1 -25.231 -8.118 -39.259 1.00 0.00 H new ATOM 7 N PRO A 2 -26.019 -7.453 -36.114 1.00 0.00 N ATOM 8 CA PRO A 2 -26.376 -6.373 -35.156 1.00 0.00 C ATOM 9 C PRO A 2 -25.476 -5.149 -35.312 1.00 0.00 C ATOM 10 O PRO A 2 -24.511 -5.170 -36.076 1.00 0.00 O ATOM 11 CB PRO A 2 -26.190 -7.012 -33.770 1.00 0.00 C ATOM 12 CG PRO A 2 -25.733 -8.423 -33.995 1.00 0.00 C ATOM 13 CD PRO A 2 -25.991 -8.761 -35.462 1.00 0.00 C ATOM 0 HA PRO A 2 -27.390 -6.010 -35.322 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -25.456 -6.458 -33.185 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.124 -6.994 -33.209 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.674 -8.525 -33.759 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.273 -9.109 -33.343 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.206 -9.397 -35.871 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.933 -9.294 -35.591 1.00 0.00 H new ATOM 21 N THR A 3 -25.801 -4.086 -34.584 1.00 0.00 N ATOM 22 CA THR A 3 -25.015 -2.859 -34.650 1.00 0.00 C ATOM 23 C THR A 3 -23.916 -2.868 -33.592 1.00 0.00 C ATOM 24 O THR A 3 -24.111 -3.371 -32.486 1.00 0.00 O ATOM 25 CB THR A 3 -25.921 -1.645 -34.437 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.133 -0.464 -34.417 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.664 -1.789 -33.108 1.00 0.00 C ATOM 0 H THR A 3 -26.596 -4.048 -33.946 1.00 0.00 H new ATOM 0 HA THR A 3 -24.554 -2.799 -35.636 1.00 0.00 H new ATOM 0 HB THR A 3 -26.644 -1.584 -35.250 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.713 0.314 -34.282 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.309 -0.924 -32.956 1.00 0.00 H new ATOM 0 HG22 THR A 3 -27.270 -2.695 -33.126 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.943 -1.851 -32.293 1.00 0.00 H new ATOM 35 N THR A 4 -22.761 -2.309 -33.940 1.00 0.00 N ATOM 36 CA THR A 4 -21.638 -2.258 -33.011 1.00 0.00 C ATOM 37 C THR A 4 -21.526 -0.874 -32.381 1.00 0.00 C ATOM 38 O THR A 4 -22.358 -0.001 -32.626 1.00 0.00 O ATOM 39 CB THR A 4 -20.338 -2.594 -33.746 1.00 0.00 C ATOM 40 OG1 THR A 4 -20.500 -2.286 -35.113 1.00 0.00 O ATOM 41 CG2 THR A 4 -20.035 -4.086 -33.609 1.00 0.00 C ATOM 0 H THR A 4 -22.579 -1.888 -34.851 1.00 0.00 H new ATOM 0 HA THR A 4 -21.809 -2.990 -32.222 1.00 0.00 H new ATOM 0 HB THR A 4 -19.518 -2.018 -33.318 1.00 0.00 H new ATOM 0 HG21 THR A 4 -19.109 -4.319 -34.134 1.00 0.00 H new ATOM 0 HG22 THR A 4 -19.928 -4.340 -32.554 1.00 0.00 H new ATOM 0 HG23 THR A 4 -20.852 -4.664 -34.041 1.00 0.00 H new ATOM 48 N THR A 5 -20.492 -0.682 -31.568 1.00 0.00 N ATOM 49 CA THR A 5 -20.282 0.600 -30.907 1.00 0.00 C ATOM 50 C THR A 5 -19.301 1.457 -31.701 1.00 0.00 C ATOM 51 O THR A 5 -18.411 0.939 -32.375 1.00 0.00 O ATOM 52 CB THR A 5 -19.740 0.377 -29.493 1.00 0.00 C ATOM 53 OG1 THR A 5 -18.632 -0.494 -29.568 1.00 0.00 O ATOM 54 CG2 THR A 5 -20.817 -0.268 -28.620 1.00 0.00 C ATOM 0 H THR A 5 -19.792 -1.392 -31.353 1.00 0.00 H new ATOM 0 HA THR A 5 -21.239 1.120 -30.851 1.00 0.00 H new ATOM 0 HB THR A 5 -19.447 1.333 -29.059 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.425 -0.424 -27.615 1.00 0.00 H new ATOM 0 HG22 THR A 5 -21.687 0.387 -28.573 1.00 0.00 H new ATOM 0 HG23 THR A 5 -21.107 -1.227 -29.049 1.00 0.00 H new ATOM 61 N PRO A 6 -19.450 2.752 -31.628 1.00 0.00 N ATOM 62 CA PRO A 6 -18.575 3.712 -32.353 1.00 0.00 C ATOM 63 C PRO A 6 -17.100 3.338 -32.238 1.00 0.00 C ATOM 64 O PRO A 6 -16.651 2.859 -31.196 1.00 0.00 O ATOM 65 CB PRO A 6 -18.850 5.065 -31.680 1.00 0.00 C ATOM 66 CG PRO A 6 -19.865 4.821 -30.601 1.00 0.00 C ATOM 67 CD PRO A 6 -20.475 3.443 -30.846 1.00 0.00 C ATOM 0 HA PRO A 6 -18.788 3.722 -33.422 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -17.934 5.480 -31.261 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -19.224 5.787 -32.405 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.397 4.863 -29.618 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.637 5.591 -30.620 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.684 2.924 -29.910 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.417 3.512 -31.390 1.00 0.00 H new ATOM 75 N LEU A 7 -16.352 3.563 -33.313 1.00 0.00 N ATOM 76 CA LEU A 7 -14.929 3.246 -33.321 1.00 0.00 C ATOM 77 C LEU A 7 -14.165 4.186 -32.393 1.00 0.00 C ATOM 78 O LEU A 7 -14.024 5.376 -32.676 1.00 0.00 O ATOM 79 CB LEU A 7 -14.374 3.368 -34.741 1.00 0.00 C ATOM 80 CG LEU A 7 -12.934 2.856 -34.773 1.00 0.00 C ATOM 81 CD1 LEU A 7 -12.917 1.357 -34.466 1.00 0.00 C ATOM 82 CD2 LEU A 7 -12.339 3.097 -36.162 1.00 0.00 C ATOM 0 H LEU A 7 -16.704 3.961 -34.184 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.803 2.222 -32.968 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.990 2.795 -35.434 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.409 4.407 -35.068 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.344 3.386 -34.026 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.890 0.993 -34.489 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.342 1.183 -33.477 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.507 0.826 -35.213 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.312 2.732 -36.186 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.930 2.566 -36.908 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.350 4.164 -36.382 1.00 0.00 H new ATOM 94 N LYS A 8 -13.675 3.643 -31.283 1.00 0.00 N ATOM 95 CA LYS A 8 -12.927 4.444 -30.319 1.00 0.00 C ATOM 96 C LYS A 8 -13.618 5.783 -30.085 1.00 0.00 C ATOM 97 O LYS A 8 -14.759 5.976 -30.503 1.00 0.00 O ATOM 98 CB LYS A 8 -11.505 4.683 -30.831 1.00 0.00 C ATOM 99 CG LYS A 8 -10.875 3.348 -31.231 1.00 0.00 C ATOM 100 CD LYS A 8 -10.632 2.501 -29.981 1.00 0.00 C ATOM 101 CE LYS A 8 -11.635 1.347 -29.942 1.00 0.00 C ATOM 102 NZ LYS A 8 -11.614 0.714 -28.592 1.00 0.00 N ATOM 0 H LYS A 8 -13.781 2.661 -31.030 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.886 3.900 -29.376 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.524 5.359 -31.686 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.905 5.163 -30.058 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.531 2.817 -31.921 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.935 3.520 -31.754 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.614 2.112 -29.985 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.734 3.116 -29.087 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.636 1.714 -30.168 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.386 0.609 -30.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.296 -0.071 -28.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.660 0.350 -28.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.871 1.420 -27.873 1.00 0.00 H new HETATM 116 N NH2 A 9 -12.990 6.726 -29.435 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 -18.526 -3.118 -36.039 1.00 0.00 O HETATM 121 C1 A2G A 10 -19.281 -1.965 -35.743 1.00 0.00 C HETATM 122 C2 A2G A 10 -19.594 -1.250 -37.059 1.00 0.00 C HETATM 123 N2 A2G A 10 -20.367 -0.041 -36.801 1.00 0.00 N HETATM 124 C3 A2G A 10 -20.382 -2.194 -37.970 1.00 0.00 C HETATM 125 O3 A2G A 10 -20.553 -1.587 -39.243 1.00 0.00 O HETATM 126 C4 A2G A 10 -19.615 -3.509 -38.133 1.00 0.00 C HETATM 127 O4 A2G A 10 -18.420 -3.272 -38.861 1.00 0.00 O HETATM 128 C5 A2G A 10 -19.267 -4.080 -36.755 1.00 0.00 C HETATM 129 C6 A2G A 10 -18.409 -5.336 -36.920 1.00 0.00 C HETATM 130 O6 A2G A 10 -17.052 -5.021 -36.646 1.00 0.00 O HETATM 131 C7 A2G A 10 -19.951 1.146 -37.232 1.00 0.00 C HETATM 132 O7 A2G A 10 -18.908 1.301 -37.866 1.00 0.00 O HETATM 133 C8 A2G A 10 -20.835 2.337 -36.878 1.00 0.00 C HETATM 0 HO4 A2G A 10 -17.698 -3.043 -38.239 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -19.834 -1.876 -39.843 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -21.242 -0.107 -36.281 1.00 0.00 H new HETATM 0 H8B A2G A 10 -21.828 2.193 -37.305 1.00 0.00 H new HETATM 0 H8A A2G A 10 -20.915 2.422 -35.794 1.00 0.00 H new HETATM 0 H8 A2G A 10 -20.395 3.249 -37.282 1.00 0.00 H new HETATM 0 H6 A2G A 10 -18.506 -5.725 -37.934 1.00 0.00 H new HETATM 0 H5 A2G A 10 -20.184 -4.330 -36.222 1.00 0.00 H new HETATM 0 H4 A2G A 10 -20.237 -4.223 -38.673 1.00 0.00 H new HETATM 0 H3 A2G A 10 -21.357 -2.396 -37.527 1.00 0.00 H new HETATM 0 H2 A2G A 10 -18.662 -0.967 -37.549 1.00 0.00 H new HETATM 0 H15 A2G A 10 -17.002 -4.148 -36.203 1.00 0.00 H new HETATM 0 H14 A2G A 10 -18.756 -6.118 -36.244 1.00 0.00 H new HETATM 148 O A2G A 11 -17.284 0.423 -27.898 1.00 0.00 O HETATM 149 C1 A2G A 11 -17.415 0.155 -29.276 1.00 0.00 C HETATM 150 C2 A2G A 11 -16.269 -0.767 -29.696 1.00 0.00 C HETATM 151 N2 A2G A 11 -16.361 -1.067 -31.120 1.00 0.00 N HETATM 152 C3 A2G A 11 -16.341 -2.060 -28.880 1.00 0.00 C HETATM 153 O3 A2G A 11 -15.209 -2.867 -29.169 1.00 0.00 O HETATM 154 C4 A2G A 11 -16.358 -1.721 -27.388 1.00 0.00 C HETATM 155 O4 A2G A 11 -15.113 -1.146 -27.019 1.00 0.00 O HETATM 156 C5 A2G A 11 -17.484 -0.725 -27.104 1.00 0.00 C HETATM 157 C6 A2G A 11 -17.451 -0.314 -25.630 1.00 0.00 C HETATM 158 O6 A2G A 11 -18.716 0.209 -25.256 1.00 0.00 O HETATM 159 C7 A2G A 11 -15.340 -0.833 -31.938 1.00 0.00 C HETATM 160 O7 A2G A 11 -14.272 -0.357 -31.558 1.00 0.00 O HETATM 161 C8 A2G A 11 -15.558 -1.190 -33.405 1.00 0.00 C HETATM 0 HO4 A2G A 11 -15.158 -0.173 -27.125 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -14.513 -2.707 -28.498 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -17.223 -1.463 -31.494 1.00 0.00 H new HETATM 0 H8B A2G A 11 -15.775 -2.255 -33.492 1.00 0.00 H new HETATM 0 H8A A2G A 11 -16.396 -0.615 -33.799 1.00 0.00 H new HETATM 0 H8 A2G A 11 -14.658 -0.955 -33.974 1.00 0.00 H new HETATM 0 H6 A2G A 11 -16.674 0.433 -25.467 1.00 0.00 H new HETATM 0 H5 A2G A 11 -18.445 -1.186 -27.333 1.00 0.00 H new HETATM 0 H4 A2G A 11 -16.523 -2.631 -26.811 1.00 0.00 H new HETATM 0 H3 A2G A 11 -17.250 -2.603 -29.140 1.00 0.00 H new HETATM 0 H2 A2G A 11 -15.317 -0.271 -29.509 1.00 0.00 H new HETATM 0 H15 A2G A 11 -18.696 0.471 -24.312 1.00 0.00 H new HETATM 0 H14 A2G A 11 -17.202 -1.173 -25.007 1.00 0.00 H new