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 5 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0534 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0717 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0225 USER MOD Single : A 11 A2G O3 : rot 98:sc= 0.0506 USER MOD Single : A 11 A2G O4 : rot 134:sc= 0.939 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.838 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.974 -53.876 -20.120 1.00 0.00 C HETATM 2 O ACE A 1 -0.467 -54.289 -19.077 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.266 -53.065 -20.095 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.088 -52.083 -20.534 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.033 -53.585 -20.669 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.601 -52.947 -19.065 1.00 0.00 H new ATOM 7 N PRO A 2 -0.441 -54.106 -21.290 1.00 0.00 N ATOM 8 CA PRO A 2 0.816 -54.880 -21.469 1.00 0.00 C ATOM 9 C PRO A 2 2.048 -54.065 -21.084 1.00 0.00 C ATOM 10 O PRO A 2 2.232 -52.942 -21.550 1.00 0.00 O ATOM 11 CB PRO A 2 0.841 -55.231 -22.965 1.00 0.00 C ATOM 12 CG PRO A 2 -0.401 -54.648 -23.572 1.00 0.00 C ATOM 13 CD PRO A 2 -0.980 -53.653 -22.570 1.00 0.00 C ATOM 0 HA PRO A 2 0.839 -55.761 -20.828 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.732 -54.823 -23.442 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.870 -56.311 -23.107 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.170 -54.152 -24.515 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.124 -55.433 -23.794 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.674 -52.632 -22.796 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.070 -53.667 -22.574 1.00 0.00 H new ATOM 21 N THR A 3 2.889 -54.641 -20.230 1.00 0.00 N ATOM 22 CA THR A 3 4.101 -53.959 -19.789 1.00 0.00 C ATOM 23 C THR A 3 5.297 -54.397 -20.629 1.00 0.00 C ATOM 24 O THR A 3 5.254 -55.428 -21.299 1.00 0.00 O ATOM 25 CB THR A 3 4.368 -54.270 -18.314 1.00 0.00 C ATOM 26 OG1 THR A 3 4.620 -55.652 -18.183 1.00 0.00 O ATOM 27 CG2 THR A 3 3.140 -53.909 -17.479 1.00 0.00 C ATOM 0 H THR A 3 2.755 -55.571 -19.832 1.00 0.00 H new ATOM 0 HA THR A 3 3.958 -52.886 -19.913 1.00 0.00 H new ATOM 0 HB THR A 3 5.224 -53.692 -17.967 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.335 -54.132 -16.430 1.00 0.00 H new ATOM 0 HG22 THR A 3 2.924 -52.846 -17.590 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.284 -54.491 -17.821 1.00 0.00 H new ATOM 34 N THR A 4 6.365 -53.607 -20.585 1.00 0.00 N ATOM 35 CA THR A 4 7.569 -53.923 -21.345 1.00 0.00 C ATOM 36 C THR A 4 8.647 -54.492 -20.429 1.00 0.00 C ATOM 37 O THR A 4 8.594 -54.320 -19.212 1.00 0.00 O ATOM 38 CB THR A 4 8.096 -52.663 -22.037 1.00 0.00 C ATOM 39 OG1 THR A 4 8.298 -51.665 -21.061 1.00 0.00 O ATOM 40 CG2 THR A 4 7.069 -52.162 -23.053 1.00 0.00 C ATOM 0 H THR A 4 6.422 -52.750 -20.035 1.00 0.00 H new ATOM 0 HA THR A 4 7.316 -54.671 -22.097 1.00 0.00 H new ATOM 0 HB THR A 4 9.030 -52.890 -22.550 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.449 -51.265 -23.542 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.889 -52.935 -23.800 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.135 -51.928 -22.541 1.00 0.00 H new ATOM 47 N THR A 5 9.624 -55.169 -21.022 1.00 0.00 N ATOM 48 CA THR A 5 10.709 -55.764 -20.249 1.00 0.00 C ATOM 49 C THR A 5 11.779 -54.721 -19.939 1.00 0.00 C ATOM 50 O THR A 5 11.879 -53.697 -20.615 1.00 0.00 O ATOM 51 CB THR A 5 11.332 -56.923 -21.029 1.00 0.00 C ATOM 52 OG1 THR A 5 12.748 -56.813 -20.983 1.00 0.00 O ATOM 53 CG2 THR A 5 10.861 -56.876 -22.483 1.00 0.00 C ATOM 0 H THR A 5 9.688 -55.319 -22.029 1.00 0.00 H new ATOM 0 HA THR A 5 10.300 -56.138 -19.311 1.00 0.00 H new ATOM 0 HB THR A 5 11.025 -57.869 -20.583 1.00 0.00 H new ATOM 0 HG1 THR A 5 13.150 -57.555 -21.481 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.306 -57.703 -23.037 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.775 -56.960 -22.516 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.166 -55.932 -22.934 1.00 0.00 H new ATOM 61 N PRO A 6 12.573 -54.968 -18.934 1.00 0.00 N ATOM 62 CA PRO A 6 13.657 -54.043 -18.510 1.00 0.00 C ATOM 63 C PRO A 6 14.452 -53.512 -19.700 1.00 0.00 C ATOM 64 O PRO A 6 14.965 -54.284 -20.510 1.00 0.00 O ATOM 65 CB PRO A 6 14.551 -54.892 -17.592 1.00 0.00 C ATOM 66 CG PRO A 6 13.942 -56.263 -17.533 1.00 0.00 C ATOM 67 CD PRO A 6 12.523 -56.160 -18.087 1.00 0.00 C ATOM 0 HA PRO A 6 13.258 -53.160 -18.011 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.569 -54.938 -17.980 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.609 -54.453 -16.596 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.531 -56.970 -18.118 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.927 -56.632 -16.507 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.250 -57.047 -18.658 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.787 -56.055 -17.290 1.00 0.00 H new ATOM 75 N LEU A 7 14.551 -52.190 -19.798 1.00 0.00 N ATOM 76 CA LEU A 7 15.286 -51.568 -20.892 1.00 0.00 C ATOM 77 C LEU A 7 16.789 -51.723 -20.684 1.00 0.00 C ATOM 78 O LEU A 7 17.283 -51.637 -19.560 1.00 0.00 O ATOM 79 CB LEU A 7 14.933 -50.082 -20.981 1.00 0.00 C ATOM 80 CG LEU A 7 14.293 -49.789 -22.338 1.00 0.00 C ATOM 81 CD1 LEU A 7 12.969 -50.549 -22.454 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.028 -48.287 -22.463 1.00 0.00 C ATOM 0 H LEU A 7 14.135 -51.533 -19.138 1.00 0.00 H new ATOM 0 HA LEU A 7 15.005 -52.064 -21.821 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.247 -49.812 -20.178 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.830 -49.476 -20.852 1.00 0.00 H new ATOM 0 HG LEU A 7 14.967 -50.108 -23.133 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.513 -50.340 -23.422 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.155 -51.619 -22.364 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.295 -50.230 -21.659 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.572 -48.077 -23.430 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.354 -47.969 -21.667 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.969 -47.743 -22.380 1.00 0.00 H new ATOM 94 N LYS A 8 17.512 -51.954 -21.776 1.00 0.00 N ATOM 95 CA LYS A 8 18.958 -52.121 -21.701 1.00 0.00 C ATOM 96 C LYS A 8 19.605 -51.797 -23.044 1.00 0.00 C ATOM 97 O LYS A 8 20.681 -52.309 -23.355 1.00 0.00 O ATOM 98 CB LYS A 8 19.299 -53.558 -21.301 1.00 0.00 C ATOM 99 CG LYS A 8 18.428 -54.530 -22.099 1.00 0.00 C ATOM 100 CD LYS A 8 19.070 -55.918 -22.089 1.00 0.00 C ATOM 101 CE LYS A 8 19.876 -56.119 -23.373 1.00 0.00 C ATOM 102 NZ LYS A 8 20.567 -57.438 -23.325 1.00 0.00 N ATOM 0 H LYS A 8 17.123 -52.029 -22.716 1.00 0.00 H new ATOM 0 HA LYS A 8 19.345 -51.434 -20.949 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.354 -53.759 -21.490 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.134 -53.698 -20.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.428 -54.577 -21.667 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.316 -54.177 -23.124 1.00 0.00 H new ATOM 0 HD2 LYS A 8 19.719 -56.023 -21.220 1.00 0.00 H new ATOM 0 HD3 LYS A 8 18.300 -56.685 -22.007 1.00 0.00 H new ATOM 0 HE2 LYS A 8 19.217 -56.073 -24.240 1.00 0.00 H new ATOM 0 HE3 LYS A 8 20.606 -55.318 -23.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 21.115 -57.575 -24.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.208 -57.465 -22.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.861 -58.197 -23.237 1.00 0.00 H new HETATM 116 N NH2 A 9 19.010 -50.973 -23.863 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.307 -55.449 -16.584 1.00 0.00 O HETATM 121 C1 A2G A 10 5.965 -55.927 -17.866 1.00 0.00 C HETATM 122 C2 A2G A 10 6.159 -57.444 -17.879 1.00 0.00 C HETATM 123 N2 A2G A 10 5.822 -57.982 -19.192 1.00 0.00 N HETATM 124 C3 A2G A 10 5.266 -58.072 -16.808 1.00 0.00 C HETATM 125 O3 A2G A 10 5.534 -59.466 -16.724 1.00 0.00 O HETATM 126 C4 A2G A 10 5.552 -57.417 -15.455 1.00 0.00 C HETATM 127 O4 A2G A 10 6.871 -57.741 -15.042 1.00 0.00 O HETATM 128 C5 A2G A 10 5.417 -55.899 -15.586 1.00 0.00 C HETATM 129 C6 A2G A 10 5.788 -55.231 -14.261 1.00 0.00 C HETATM 130 O6 A2G A 10 5.551 -56.136 -13.192 1.00 0.00 O HETATM 131 C7 A2G A 10 6.748 -58.547 -19.961 1.00 0.00 C HETATM 132 O7 A2G A 10 7.926 -58.652 -19.623 1.00 0.00 O HETATM 133 C8 A2G A 10 6.286 -59.011 -21.338 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.494 -57.062 -15.376 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.230 -59.625 -16.053 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.860 -57.924 -19.526 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.495 -59.752 -21.226 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.907 -58.158 -21.901 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.126 -59.455 -21.873 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.200 -54.324 -14.121 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.389 -55.646 -15.847 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.840 -57.783 -14.716 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.220 -57.918 -17.073 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.202 -57.679 -17.667 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.790 -55.709 -12.343 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.836 -54.932 -14.273 1.00 0.00 H new HETATM 148 O A2G A 11 9.909 -50.415 -22.197 1.00 0.00 O HETATM 149 C1 A2G A 11 9.623 -51.182 -21.050 1.00 0.00 C HETATM 150 C2 A2G A 11 9.794 -50.287 -19.820 1.00 0.00 C HETATM 151 N2 A2G A 11 9.514 -51.043 -18.606 1.00 0.00 N HETATM 152 C3 A2G A 11 8.841 -49.096 -19.931 1.00 0.00 C HETATM 153 O3 A2G A 11 9.084 -48.194 -18.861 1.00 0.00 O HETATM 154 C4 A2G A 11 9.071 -48.380 -21.263 1.00 0.00 C HETATM 155 O4 A2G A 11 10.364 -47.793 -21.268 1.00 0.00 O HETATM 156 C5 A2G A 11 8.965 -49.389 -22.409 1.00 0.00 C HETATM 157 C6 A2G A 11 9.280 -48.697 -23.736 1.00 0.00 C HETATM 158 O6 A2G A 11 10.684 -48.510 -23.850 1.00 0.00 O HETATM 159 C7 A2G A 11 10.459 -51.256 -17.695 1.00 0.00 C HETATM 160 O7 A2G A 11 11.611 -50.835 -17.813 1.00 0.00 O HETATM 161 C8 A2G A 11 10.062 -52.116 -16.501 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.808 -47.988 -22.119 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.657 -47.463 -19.173 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.577 -51.415 -18.452 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.235 -51.643 -15.971 1.00 0.00 H new HETATM 0 H8A A2G A 11 9.753 -53.102 -16.849 1.00 0.00 H new HETATM 0 H8 A2G A 11 10.913 -52.219 -15.828 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.769 -47.736 -23.788 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.956 -49.799 -22.443 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.318 -47.602 -21.392 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.811 -49.450 -19.882 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.822 -49.927 -19.772 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.887 -48.068 -24.701 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.913 -49.298 -24.568 1.00 0.00 H new