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 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0457 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0906 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.0785 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.773 -9.468 -44.848 1.00 0.00 C HETATM 2 O ACE A 1 -32.289 -8.950 -45.838 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.505 -10.546 -44.056 1.00 0.00 C HETATM 0 H1 ACE A 1 -31.918 -11.464 -44.062 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.644 -10.211 -43.028 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.478 -10.734 -44.511 1.00 0.00 H new ATOM 7 N PRO A 2 -30.586 -9.126 -44.426 1.00 0.00 N ATOM 8 CA PRO A 2 -29.754 -8.092 -45.097 1.00 0.00 C ATOM 9 C PRO A 2 -29.129 -8.610 -46.390 1.00 0.00 C ATOM 10 O PRO A 2 -29.298 -8.014 -47.454 1.00 0.00 O ATOM 11 CB PRO A 2 -28.667 -7.746 -44.066 1.00 0.00 C ATOM 12 CG PRO A 2 -28.926 -8.592 -42.854 1.00 0.00 C ATOM 13 CD PRO A 2 -29.906 -9.691 -43.262 1.00 0.00 C ATOM 0 HA PRO A 2 -30.349 -7.227 -45.391 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -27.675 -7.945 -44.470 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.700 -6.687 -43.811 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.997 -9.025 -42.483 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.341 -7.989 -42.047 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.389 -10.618 -43.510 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.607 -9.922 -42.460 1.00 0.00 H new ATOM 21 N THR A 3 -28.408 -9.721 -46.288 1.00 0.00 N ATOM 22 CA THR A 3 -27.763 -10.310 -47.456 1.00 0.00 C ATOM 23 C THR A 3 -28.707 -11.281 -48.156 1.00 0.00 C ATOM 24 O THR A 3 -29.924 -11.099 -48.141 1.00 0.00 O ATOM 25 CB THR A 3 -26.489 -11.047 -47.033 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.932 -10.410 -45.893 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.478 -11.022 -48.180 1.00 0.00 C ATOM 0 H THR A 3 -28.256 -10.229 -45.416 1.00 0.00 H new ATOM 0 HA THR A 3 -27.506 -9.509 -48.149 1.00 0.00 H new ATOM 0 HB THR A 3 -26.731 -12.081 -46.789 1.00 0.00 H new ATOM 0 HG1 THR A 3 -25.117 -10.882 -45.620 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.572 -11.547 -47.878 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.907 -11.512 -49.054 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.234 -9.989 -48.427 1.00 0.00 H new ATOM 35 N THR A 4 -28.137 -12.315 -48.770 1.00 0.00 N ATOM 36 CA THR A 4 -28.938 -13.309 -49.473 1.00 0.00 C ATOM 37 C THR A 4 -28.246 -14.668 -49.452 1.00 0.00 C ATOM 38 O THR A 4 -27.240 -14.852 -48.766 1.00 0.00 O ATOM 39 CB THR A 4 -29.162 -12.870 -50.922 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.629 -11.567 -51.107 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.660 -12.861 -51.229 1.00 0.00 C ATOM 0 H THR A 4 -27.131 -12.484 -48.794 1.00 0.00 H new ATOM 0 HA THR A 4 -29.900 -13.396 -48.967 1.00 0.00 H new ATOM 0 HB THR A 4 -28.661 -13.566 -51.595 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.770 -11.285 -52.035 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.818 -12.548 -52.261 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.067 -13.862 -51.087 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.165 -12.166 -50.558 1.00 0.00 H new ATOM 49 N THR A 5 -28.790 -15.616 -50.207 1.00 0.00 N ATOM 50 CA THR A 5 -28.217 -16.955 -50.266 1.00 0.00 C ATOM 51 C THR A 5 -28.442 -17.575 -51.642 1.00 0.00 C ATOM 52 O THR A 5 -29.369 -17.199 -52.360 1.00 0.00 O ATOM 53 CB THR A 5 -28.851 -17.844 -49.194 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.254 -17.709 -49.271 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.387 -17.394 -47.808 1.00 0.00 C ATOM 0 H THR A 5 -29.621 -15.484 -50.783 1.00 0.00 H new ATOM 0 HA THR A 5 -27.145 -16.878 -50.086 1.00 0.00 H new ATOM 0 HB THR A 5 -28.556 -18.881 -49.355 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.841 -18.030 -47.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.302 -17.471 -47.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.687 -16.359 -47.642 1.00 0.00 H new ATOM 62 N PRO A 6 -27.612 -18.511 -52.014 1.00 0.00 N ATOM 63 CA PRO A 6 -27.707 -19.204 -53.327 1.00 0.00 C ATOM 64 C PRO A 6 -29.142 -19.598 -53.664 1.00 0.00 C ATOM 65 O PRO A 6 -29.716 -20.489 -53.036 1.00 0.00 O ATOM 66 CB PRO A 6 -26.822 -20.451 -53.168 1.00 0.00 C ATOM 67 CG PRO A 6 -26.265 -20.420 -51.775 1.00 0.00 C ATOM 68 CD PRO A 6 -26.493 -19.015 -51.220 1.00 0.00 C ATOM 0 HA PRO A 6 -27.385 -18.559 -54.145 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.403 -21.359 -53.331 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.019 -20.450 -53.905 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.757 -21.164 -51.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.202 -20.662 -51.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.733 -19.038 -50.157 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.607 -18.390 -51.333 1.00 0.00 H new ATOM 76 N LEU A 7 -29.716 -18.928 -54.659 1.00 0.00 N ATOM 77 CA LEU A 7 -31.084 -19.218 -55.071 1.00 0.00 C ATOM 78 C LEU A 7 -31.152 -20.557 -55.799 1.00 0.00 C ATOM 79 O LEU A 7 -30.152 -21.032 -56.338 1.00 0.00 O ATOM 80 CB LEU A 7 -31.599 -18.109 -55.990 1.00 0.00 C ATOM 81 CG LEU A 7 -30.701 -16.878 -55.857 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.443 -17.068 -56.705 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.459 -15.640 -56.343 1.00 0.00 C ATOM 0 H LEU A 7 -29.259 -18.187 -55.190 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.709 -19.270 -54.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.610 -18.454 -57.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.626 -17.853 -55.729 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.418 -16.747 -54.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.804 -16.190 -56.610 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.902 -17.950 -56.361 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.725 -17.200 -57.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.820 -14.762 -56.249 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.741 -15.773 -57.387 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.356 -15.502 -55.739 1.00 0.00 H new ATOM 95 N LYS A 8 -32.337 -21.159 -55.812 1.00 0.00 N ATOM 96 CA LYS A 8 -32.523 -22.443 -56.477 1.00 0.00 C ATOM 97 C LYS A 8 -32.647 -22.252 -57.985 1.00 0.00 C ATOM 98 O LYS A 8 -32.660 -21.121 -58.470 1.00 0.00 O ATOM 99 CB LYS A 8 -33.781 -23.131 -55.942 1.00 0.00 C ATOM 100 CG LYS A 8 -33.674 -23.282 -54.424 1.00 0.00 C ATOM 101 CD LYS A 8 -33.970 -24.731 -54.032 1.00 0.00 C ATOM 102 CE LYS A 8 -32.826 -25.631 -54.502 1.00 0.00 C ATOM 103 NZ LYS A 8 -32.087 -26.153 -53.317 1.00 0.00 N ATOM 0 H LYS A 8 -33.177 -20.782 -55.373 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.653 -23.067 -56.272 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -34.665 -22.547 -56.199 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -33.899 -24.109 -56.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.675 -23.001 -54.090 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -34.376 -22.610 -53.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -34.088 -24.810 -52.951 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -34.909 -25.055 -54.480 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -33.219 -26.459 -55.093 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -32.150 -25.071 -55.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -31.309 -26.765 -53.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -31.700 -25.357 -52.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -32.736 -26.702 -52.717 1.00 0.00 H new HETATM 117 N NH2 A 9 -32.741 -23.298 -58.760 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -30.595 -20.009 -49.028 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.791 -18.879 -49.849 1.00 10.00 C HETATM 123 C2 A2G A 10 -32.296 -18.677 -50.039 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.542 -17.540 -50.917 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.954 -18.441 -48.677 1.00 10.00 C HETATM 126 O3 A2G A 10 -34.366 -18.459 -48.825 1.00 10.00 O HETATM 127 C4 A2G A 10 -32.531 -19.545 -47.703 1.00 10.00 C HETATM 128 O4 A2G A 10 -33.127 -20.773 -48.094 1.00 10.00 O HETATM 129 C5 A2G A 10 -31.007 -19.692 -47.717 1.00 10.00 C HETATM 130 C6 A2G A 10 -30.591 -20.831 -46.784 1.00 10.00 C HETATM 131 O6 A2G A 10 -30.869 -20.467 -45.440 1.00 10.00 O HETATM 132 C7 A2G A 10 -33.256 -17.672 -52.030 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.747 -18.744 -52.387 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.498 -16.397 -52.831 1.00 10.00 C HETATM 0 HO4 A2G A 10 -32.525 -21.250 -48.702 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -34.705 -19.354 -48.616 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.159 -16.627 -50.673 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.035 -15.676 -52.214 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.542 -15.972 -53.137 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.091 -16.630 -53.716 1.00 10.00 H new HETATM 0 H6 A2G A 10 -29.528 -21.043 -46.902 1.00 10.00 H new HETATM 0 H5 A2G A 10 -30.547 -18.761 -47.386 1.00 10.00 H new HETATM 0 H4 A2G A 10 -32.858 -19.283 -46.697 1.00 10.00 H new HETATM 0 H3 A2G A 10 -32.639 -17.473 -48.287 1.00 10.00 H new HETATM 0 H2 A2G A 10 -32.724 -19.569 -50.496 1.00 10.00 H new HETATM 0 H15 A2G A 10 -30.604 -21.197 -44.842 1.00 10.00 H new HETATM 0 H14 A2G A 10 -31.129 -21.743 -47.044 1.00 10.00 H new