USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 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= 0.112 USER MOD Single : A 8 LYS NZ :NH3+ -154:sc= -0.154 (180deg=-0.823) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0739 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.0811 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0327 USER MOD Single : A 11 A2G O3 : rot 89:sc= 0.0504 USER MOD Single : A 11 A2G O4 : rot 124:sc= 1.17 USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.882 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.540 -52.622 -19.565 1.00 0.00 C HETATM 2 O ACE A 1 0.351 -52.759 -18.726 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.747 -51.733 -19.287 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.792 -50.937 -20.031 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.658 -52.330 -19.338 1.00 0.00 H new HETATM 0 H3 ACE A 1 -1.655 -51.296 -18.293 1.00 0.00 H new ATOM 7 N PRO A 2 -0.499 -53.222 -20.723 1.00 0.00 N ATOM 8 CA PRO A 2 0.614 -54.119 -21.133 1.00 0.00 C ATOM 9 C PRO A 2 1.979 -53.529 -20.791 1.00 0.00 C ATOM 10 O PRO A 2 2.311 -52.421 -21.213 1.00 0.00 O ATOM 11 CB PRO A 2 0.449 -54.265 -22.655 1.00 0.00 C ATOM 12 CG PRO A 2 -0.745 -53.445 -23.047 1.00 0.00 C ATOM 13 CD PRO A 2 -1.513 -53.111 -21.770 1.00 0.00 C ATOM 0 HA PRO A 2 0.573 -55.074 -20.610 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.342 -53.919 -23.175 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.306 -55.310 -22.929 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.433 -52.533 -23.556 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.378 -53.997 -23.741 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.941 -52.109 -21.810 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.338 -53.804 -21.605 1.00 0.00 H new ATOM 21 N THR A 3 2.766 -54.276 -20.024 1.00 0.00 N ATOM 22 CA THR A 3 4.093 -53.817 -19.631 1.00 0.00 C ATOM 23 C THR A 3 5.157 -54.393 -20.561 1.00 0.00 C ATOM 24 O THR A 3 4.936 -55.410 -21.216 1.00 0.00 O ATOM 25 CB THR A 3 4.387 -54.240 -18.190 1.00 0.00 C ATOM 26 OG1 THR A 3 4.447 -55.649 -18.138 1.00 0.00 O ATOM 27 CG2 THR A 3 3.266 -53.759 -17.269 1.00 0.00 C ATOM 0 H THR A 3 2.510 -55.196 -19.664 1.00 0.00 H new ATOM 0 HA THR A 3 4.116 -52.730 -19.701 1.00 0.00 H new ATOM 0 HB THR A 3 5.332 -53.804 -17.866 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.481 -54.063 -16.245 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.196 -52.672 -17.318 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.320 -54.198 -17.587 1.00 0.00 H new ATOM 34 N THR A 4 6.311 -53.736 -20.611 1.00 0.00 N ATOM 35 CA THR A 4 7.403 -54.193 -21.463 1.00 0.00 C ATOM 36 C THR A 4 8.481 -54.877 -20.631 1.00 0.00 C ATOM 37 O THR A 4 8.483 -54.788 -19.404 1.00 0.00 O ATOM 38 CB THR A 4 8.010 -53.007 -22.214 1.00 0.00 C ATOM 39 OG1 THR A 4 8.341 -52.003 -21.279 1.00 0.00 O ATOM 40 CG2 THR A 4 6.990 -52.441 -23.204 1.00 0.00 C ATOM 0 H THR A 4 6.514 -52.892 -20.076 1.00 0.00 H new ATOM 0 HA THR A 4 7.004 -54.911 -22.180 1.00 0.00 H new ATOM 0 HB THR A 4 8.897 -53.334 -22.756 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.429 -51.597 -23.736 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.710 -53.214 -23.919 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.104 -52.109 -22.663 1.00 0.00 H new ATOM 47 N THR A 5 9.399 -55.561 -21.308 1.00 0.00 N ATOM 48 CA THR A 5 10.477 -56.261 -20.620 1.00 0.00 C ATOM 49 C THR A 5 11.608 -55.297 -20.276 1.00 0.00 C ATOM 50 O THR A 5 11.783 -54.268 -20.929 1.00 0.00 O ATOM 51 CB THR A 5 11.016 -57.388 -21.504 1.00 0.00 C ATOM 52 OG1 THR A 5 10.821 -57.050 -22.870 1.00 0.00 O ATOM 53 CG2 THR A 5 10.274 -58.688 -21.187 1.00 0.00 C ATOM 0 H THR A 5 9.418 -55.645 -22.324 1.00 0.00 H new ATOM 0 HA THR A 5 10.080 -56.682 -19.696 1.00 0.00 H new ATOM 0 HB THR A 5 12.080 -57.524 -21.311 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.167 -57.770 -23.438 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.659 -59.490 -21.817 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.424 -58.947 -20.139 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.209 -58.555 -21.379 1.00 0.00 H new ATOM 61 N PRO A 6 12.371 -55.615 -19.265 1.00 0.00 N ATOM 62 CA PRO A 6 13.504 -54.767 -18.808 1.00 0.00 C ATOM 63 C PRO A 6 14.349 -54.264 -19.976 1.00 0.00 C ATOM 64 O PRO A 6 14.528 -54.964 -20.972 1.00 0.00 O ATOM 65 CB PRO A 6 14.330 -55.690 -17.896 1.00 0.00 C ATOM 66 CG PRO A 6 13.636 -57.020 -17.876 1.00 0.00 C ATOM 67 CD PRO A 6 12.234 -56.817 -18.446 1.00 0.00 C ATOM 0 HA PRO A 6 13.154 -53.870 -18.297 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.349 -55.792 -18.271 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.400 -55.276 -16.890 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.188 -57.749 -18.468 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.583 -57.409 -16.859 1.00 0.00 H new ATOM 0 HD2 PRO A 6 11.914 -57.673 -19.040 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.495 -56.683 -17.656 1.00 0.00 H new ATOM 75 N LEU A 7 14.863 -53.045 -19.845 1.00 0.00 N ATOM 76 CA LEU A 7 15.687 -52.458 -20.896 1.00 0.00 C ATOM 77 C LEU A 7 17.067 -53.108 -20.922 1.00 0.00 C ATOM 78 O LEU A 7 17.373 -53.971 -20.098 1.00 0.00 O ATOM 79 CB LEU A 7 15.835 -50.953 -20.664 1.00 0.00 C ATOM 80 CG LEU A 7 14.678 -50.455 -19.796 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.030 -50.646 -18.319 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.438 -48.969 -20.073 1.00 0.00 C ATOM 0 H LEU A 7 14.725 -52.449 -19.029 1.00 0.00 H new ATOM 0 HA LEU A 7 15.198 -52.632 -21.854 1.00 0.00 H new ATOM 0 HB2 LEU A 7 16.787 -50.741 -20.177 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.841 -50.426 -21.618 1.00 0.00 H new ATOM 0 HG LEU A 7 13.777 -51.021 -20.032 1.00 0.00 H new ATOM 0 HD11 LEU A 7 14.206 -50.291 -17.700 1.00 0.00 H new ATOM 0 HD12 LEU A 7 15.204 -51.703 -18.120 1.00 0.00 H new ATOM 0 HD13 LEU A 7 15.931 -50.079 -18.083 1.00 0.00 H new ATOM 0 HD21 LEU A 7 13.614 -48.612 -19.455 1.00 0.00 H new ATOM 0 HD22 LEU A 7 15.340 -48.404 -19.836 1.00 0.00 H new ATOM 0 HD23 LEU A 7 14.189 -48.831 -21.125 1.00 0.00 H new ATOM 94 N LYS A 8 17.895 -52.689 -21.872 1.00 0.00 N ATOM 95 CA LYS A 8 19.241 -53.238 -21.996 1.00 0.00 C ATOM 96 C LYS A 8 20.200 -52.526 -21.047 1.00 0.00 C ATOM 97 O LYS A 8 19.774 -51.706 -20.234 1.00 0.00 O ATOM 98 CB LYS A 8 19.737 -53.086 -23.435 1.00 0.00 C ATOM 99 CG LYS A 8 19.185 -51.789 -24.031 1.00 0.00 C ATOM 100 CD LYS A 8 19.582 -50.608 -23.142 1.00 0.00 C ATOM 101 CE LYS A 8 19.403 -49.302 -23.917 1.00 0.00 C ATOM 102 NZ LYS A 8 20.387 -49.250 -25.035 1.00 0.00 N ATOM 0 H LYS A 8 17.661 -51.976 -22.563 1.00 0.00 H new ATOM 0 HA LYS A 8 19.207 -54.295 -21.734 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.827 -53.073 -23.456 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.417 -53.939 -24.033 1.00 0.00 H new ATOM 0 HG2 LYS A 8 19.574 -51.646 -25.039 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.100 -51.847 -24.113 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.969 -50.595 -22.241 1.00 0.00 H new ATOM 0 HD3 LYS A 8 20.618 -50.713 -22.821 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.388 -49.235 -24.308 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.546 -48.450 -23.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 20.586 -48.258 -25.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 21.269 -49.719 -24.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 19.994 -49.737 -25.866 1.00 0.00 H new HETATM 116 N NH2 A 9 21.476 -52.792 -21.103 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.223 -55.906 -16.645 1.00 0.00 O HETATM 121 C1 A2G A 10 5.760 -56.128 -17.958 1.00 0.00 C HETATM 122 C2 A2G A 10 5.760 -57.636 -18.215 1.00 0.00 C HETATM 123 N2 A2G A 10 5.298 -57.914 -19.569 1.00 0.00 N HETATM 124 C3 A2G A 10 4.846 -58.320 -17.195 1.00 0.00 C HETATM 125 O3 A2G A 10 4.951 -59.729 -17.338 1.00 0.00 O HETATM 126 C4 A2G A 10 5.266 -57.920 -15.778 1.00 0.00 C HETATM 127 O4 A2G A 10 6.545 -58.468 -15.492 1.00 0.00 O HETATM 128 C5 A2G A 10 5.331 -56.395 -15.668 1.00 0.00 C HETATM 129 C6 A2G A 10 5.855 -55.999 -14.286 1.00 0.00 C HETATM 130 O6 A2G A 10 5.332 -56.889 -13.310 1.00 0.00 O HETATM 131 C7 A2G A 10 6.034 -58.631 -20.413 1.00 0.00 C HETATM 132 O7 A2G A 10 7.133 -59.097 -20.114 1.00 0.00 O HETATM 133 C8 A2G A 10 5.466 -58.809 -21.817 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.241 -57.830 -15.756 1.00 0.00 H new HETATM 0 HO3 A2G A 10 5.637 -60.070 -16.726 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.395 -57.552 -19.874 1.00 0.00 H new HETATM 0 H8B A2G A 10 4.501 -59.312 -21.758 1.00 0.00 H new HETATM 0 H8A A2G A 10 5.338 -57.833 -22.284 1.00 0.00 H new HETATM 0 H8 A2G A 10 6.152 -59.410 -22.414 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.563 -54.975 -14.054 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.335 -55.977 -15.816 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.535 -58.302 -15.065 1.00 0.00 H new HETATM 0 H3 A2G A 10 3.815 -58.010 -17.368 1.00 0.00 H new HETATM 0 H2 A2G A 10 6.774 -58.022 -18.110 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.668 -56.638 -12.424 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.945 -56.030 -14.276 1.00 0.00 H new HETATM 148 O A2G A 11 9.972 -50.894 -22.527 1.00 0.00 O HETATM 149 C1 A2G A 11 9.697 -51.624 -21.352 1.00 0.00 C HETATM 150 C2 A2G A 11 10.010 -50.730 -20.150 1.00 0.00 C HETATM 151 N2 A2G A 11 9.745 -51.449 -18.909 1.00 0.00 N HETATM 152 C3 A2G A 11 9.146 -49.470 -20.224 1.00 0.00 C HETATM 153 O3 A2G A 11 9.521 -48.578 -19.184 1.00 0.00 O HETATM 154 C4 A2G A 11 9.350 -48.790 -21.578 1.00 0.00 C HETATM 155 O4 A2G A 11 10.683 -48.305 -21.668 1.00 0.00 O HETATM 156 C5 A2G A 11 9.100 -49.800 -22.700 1.00 0.00 C HETATM 157 C6 A2G A 11 9.388 -49.151 -24.054 1.00 0.00 C HETATM 158 O6 A2G A 11 10.775 -48.859 -24.154 1.00 0.00 O HETATM 159 C7 A2G A 11 10.684 -51.582 -17.978 1.00 0.00 C HETATM 160 O7 A2G A 11 11.818 -51.119 -18.100 1.00 0.00 O HETATM 161 C8 A2G A 11 10.300 -52.394 -16.746 1.00 0.00 C HETATM 0 HO4 A2G A 11 11.114 -48.678 -22.465 1.00 0.00 H new HETATM 0 HO3 A2G A 11 10.236 -47.987 -19.501 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.823 -51.857 -18.753 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.450 -51.924 -16.251 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.030 -53.406 -17.047 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.145 -52.433 -16.058 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.804 -48.237 -24.163 1.00 0.00 H new HETATM 0 H5 A2G A 11 8.062 -50.130 -22.668 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.652 -47.958 -21.675 1.00 0.00 H new HETATM 0 H3 A2G A 11 8.097 -49.741 -20.109 1.00 0.00 H new HETATM 0 H2 A2G A 11 11.063 -50.449 -20.169 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.960 -48.444 -25.022 1.00 0.00 H new HETATM 0 H14 A2G A 11 9.087 -49.819 -24.861 1.00 0.00 H new