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= 0.023 USER MOD Single : A 4 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 95:sc= 0.0863 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.101 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0665 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -28.213 -10.358 -45.133 1.00 0.00 C HETATM 2 O ACE A 1 -29.404 -10.221 -44.855 1.00 0.00 O HETATM 3 CH3 ACE A 1 -27.169 -10.538 -44.035 1.00 0.00 C HETATM 0 H1 ACE A 1 -26.662 -11.493 -44.169 1.00 0.00 H new HETATM 0 H2 ACE A 1 -26.440 -9.729 -44.090 1.00 0.00 H new HETATM 0 H3 ACE A 1 -27.658 -10.520 -43.061 1.00 0.00 H new ATOM 7 N PRO A 2 -27.783 -10.358 -46.365 1.00 0.00 N ATOM 8 CA PRO A 2 -28.684 -10.191 -47.538 1.00 0.00 C ATOM 9 C PRO A 2 -29.946 -11.040 -47.413 1.00 0.00 C ATOM 10 O PRO A 2 -29.992 -11.991 -46.632 1.00 0.00 O ATOM 11 CB PRO A 2 -27.838 -10.645 -48.738 1.00 0.00 C ATOM 12 CG PRO A 2 -26.497 -11.053 -48.202 1.00 0.00 C ATOM 13 CD PRO A 2 -26.389 -10.516 -46.777 1.00 0.00 C ATOM 0 HA PRO A 2 -29.035 -9.163 -47.633 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.316 -11.478 -49.254 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -27.734 -9.838 -49.463 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -26.394 -12.138 -48.211 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -25.697 -10.652 -48.824 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.854 -11.208 -46.127 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -25.851 -9.569 -46.745 1.00 0.00 H new ATOM 21 N THR A 3 -30.967 -10.691 -48.189 1.00 0.00 N ATOM 22 CA THR A 3 -32.226 -11.427 -48.157 1.00 0.00 C ATOM 23 C THR A 3 -32.192 -12.587 -49.146 1.00 0.00 C ATOM 24 O THR A 3 -33.235 -13.086 -49.569 1.00 0.00 O ATOM 25 CB THR A 3 -33.387 -10.493 -48.502 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.045 -9.716 -49.641 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.670 -9.568 -47.317 1.00 0.00 C ATOM 0 H THR A 3 -30.948 -9.909 -48.843 1.00 0.00 H new ATOM 0 HA THR A 3 -32.368 -11.825 -47.152 1.00 0.00 H new ATOM 0 HB THR A 3 -34.277 -11.084 -48.719 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.789 -9.118 -49.864 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.497 -8.903 -47.564 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.933 -10.165 -46.444 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.782 -8.976 -47.097 1.00 0.00 H new ATOM 35 N THR A 4 -30.987 -13.012 -49.512 1.00 0.00 N ATOM 36 CA THR A 4 -30.830 -14.115 -50.454 1.00 0.00 C ATOM 37 C THR A 4 -29.533 -14.870 -50.183 1.00 0.00 C ATOM 38 O THR A 4 -28.615 -14.341 -49.558 1.00 0.00 O ATOM 39 CB THR A 4 -30.822 -13.580 -51.888 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.531 -12.190 -51.871 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.192 -13.810 -52.528 1.00 0.00 C ATOM 0 H THR A 4 -30.111 -12.613 -49.174 1.00 0.00 H new ATOM 0 HA THR A 4 -31.669 -14.799 -50.327 1.00 0.00 H new ATOM 0 HB THR A 4 -30.061 -14.103 -52.468 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.524 -11.846 -52.789 1.00 0.00 H new ATOM 0 HG21 THR A 4 -32.185 -13.429 -53.549 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.413 -14.877 -52.541 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.955 -13.288 -51.951 1.00 0.00 H new ATOM 49 N THR A 5 -29.466 -16.110 -50.656 1.00 0.00 N ATOM 50 CA THR A 5 -28.276 -16.930 -50.459 1.00 0.00 C ATOM 51 C THR A 5 -28.093 -17.898 -51.623 1.00 0.00 C ATOM 52 O THR A 5 -29.042 -18.207 -52.343 1.00 0.00 O ATOM 53 CB THR A 5 -28.394 -17.716 -49.151 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.763 -17.884 -48.849 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.730 -16.938 -48.016 1.00 0.00 C ATOM 0 H THR A 5 -30.216 -16.567 -51.175 1.00 0.00 H new ATOM 0 HA THR A 5 -27.408 -16.272 -50.410 1.00 0.00 H new ATOM 0 HB THR A 5 -27.904 -18.683 -49.260 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.817 -17.503 -47.088 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.676 -16.783 -48.249 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.222 -15.972 -47.901 1.00 0.00 H new ATOM 62 N PRO A 6 -26.894 -18.376 -51.813 1.00 0.00 N ATOM 63 CA PRO A 6 -26.562 -19.318 -52.915 1.00 0.00 C ATOM 64 C PRO A 6 -27.606 -20.423 -53.058 1.00 0.00 C ATOM 65 O PRO A 6 -27.387 -21.556 -52.629 1.00 0.00 O ATOM 66 CB PRO A 6 -25.197 -19.905 -52.521 1.00 0.00 C ATOM 67 CG PRO A 6 -24.812 -19.279 -51.213 1.00 0.00 C ATOM 68 CD PRO A 6 -25.721 -18.072 -50.996 1.00 0.00 C ATOM 0 HA PRO A 6 -26.542 -18.813 -53.881 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.256 -20.989 -52.427 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.450 -19.691 -53.286 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.924 -19.994 -50.398 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.766 -18.973 -51.228 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.984 -17.952 -49.945 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.241 -17.146 -51.312 1.00 0.00 H new ATOM 76 N LEU A 7 -28.741 -20.084 -53.662 1.00 0.00 N ATOM 77 CA LEU A 7 -29.808 -21.057 -53.862 1.00 0.00 C ATOM 78 C LEU A 7 -30.854 -20.514 -54.830 1.00 0.00 C ATOM 79 O LEU A 7 -31.947 -21.066 -54.951 1.00 0.00 O ATOM 80 CB LEU A 7 -30.472 -21.387 -52.523 1.00 0.00 C ATOM 81 CG LEU A 7 -31.139 -22.761 -52.610 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.144 -23.840 -52.179 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.357 -22.794 -51.683 1.00 0.00 C ATOM 0 H LEU A 7 -28.944 -19.150 -54.019 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.373 -21.963 -54.285 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.729 -21.381 -51.725 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.212 -20.626 -52.275 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.455 -22.947 -53.636 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.619 -24.819 -52.241 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.275 -23.817 -52.836 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.828 -23.654 -51.152 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.834 -23.772 -51.743 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -32.039 -22.608 -50.657 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.067 -22.025 -51.987 1.00 0.00 H new ATOM 95 N LYS A 8 -30.510 -19.430 -55.517 1.00 0.00 N ATOM 96 CA LYS A 8 -31.427 -18.821 -56.473 1.00 0.00 C ATOM 97 C LYS A 8 -30.671 -17.915 -57.439 1.00 0.00 C ATOM 98 O LYS A 8 -29.756 -17.198 -57.032 1.00 0.00 O ATOM 99 CB LYS A 8 -32.490 -18.006 -55.733 1.00 0.00 C ATOM 100 CG LYS A 8 -33.258 -17.139 -56.733 1.00 0.00 C ATOM 101 CD LYS A 8 -34.705 -16.978 -56.263 1.00 0.00 C ATOM 102 CE LYS A 8 -34.725 -16.303 -54.891 1.00 0.00 C ATOM 103 NZ LYS A 8 -35.782 -15.253 -54.869 1.00 0.00 N ATOM 0 H LYS A 8 -29.610 -18.958 -55.431 1.00 0.00 H new ATOM 0 HA LYS A 8 -31.910 -19.617 -57.041 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -33.177 -18.673 -55.212 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -32.020 -17.377 -54.977 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -32.783 -16.162 -56.823 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -33.234 -17.598 -57.722 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -35.267 -16.382 -56.981 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -35.191 -17.952 -56.208 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -34.916 -17.042 -54.113 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -33.752 -15.859 -54.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -35.796 -14.794 -53.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -35.581 -14.543 -55.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -36.708 -15.689 -55.054 1.00 0.00 H new HETATM 117 N NH2 A 9 -30.999 -17.904 -58.702 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -29.574 -20.110 -48.175 1.00 10.00 O HETATM 122 C1 A2G A 10 -30.120 -19.220 -49.122 1.00 10.00 C HETATM 123 C2 A2G A 10 -31.645 -19.330 -49.057 1.00 10.00 C HETATM 124 N2 A2G A 10 -32.253 -18.461 -50.059 1.00 10.00 N HETATM 125 C3 A2G A 10 -32.117 -18.930 -47.658 1.00 10.00 C HETATM 126 O3 A2G A 10 -33.505 -19.204 -47.531 1.00 10.00 O HETATM 127 C4 A2G A 10 -31.342 -19.731 -46.610 1.00 10.00 C HETATM 128 O4 A2G A 10 -31.725 -21.097 -46.678 1.00 10.00 O HETATM 129 C5 A2G A 10 -29.841 -19.609 -46.883 1.00 10.00 C HETATM 130 C6 A2G A 10 -29.061 -20.440 -45.863 1.00 10.00 C HETATM 131 O6 A2G A 10 -29.594 -20.219 -44.566 1.00 10.00 O HETATM 132 C7 A2G A 10 -32.950 -18.965 -51.072 1.00 10.00 C HETATM 133 O7 A2G A 10 -33.127 -20.173 -51.229 1.00 10.00 O HETATM 134 C8 A2G A 10 -33.604 -17.953 -52.008 1.00 10.00 C HETATM 0 HO4 A2G A 10 -31.199 -21.550 -47.370 1.00 10.00 H new HETATM 0 HO3 A2G A 10 -33.628 -20.084 -47.117 1.00 10.00 H new HETATM 0 HN2 A2G A 10 -32.141 -17.450 -49.981 1.00 10.00 H new HETATM 0 H8B A2G A 10 -34.300 -17.332 -51.444 1.00 10.00 H new HETATM 0 H8A A2G A 10 -32.836 -17.322 -52.456 1.00 10.00 H new HETATM 0 H8 A2G A 10 -34.144 -18.481 -52.794 1.00 10.00 H new HETATM 0 H6 A2G A 10 -28.006 -20.167 -45.886 1.00 10.00 H new HETATM 0 H5 A2G A 10 -29.540 -18.564 -46.808 1.00 10.00 H new HETATM 0 H4 A2G A 10 -31.565 -19.340 -45.617 1.00 10.00 H new HETATM 0 H3 A2G A 10 -31.941 -17.865 -47.505 1.00 10.00 H new HETATM 0 H2 A2G A 10 -31.945 -20.358 -49.262 1.00 10.00 H new HETATM 0 H15 A2G A 10 -29.096 -20.753 -43.912 1.00 10.00 H new HETATM 0 H14 A2G A 10 -29.122 -21.498 -46.117 1.00 10.00 H new