USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 hydrogens (0 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -167:sc= -1.26 (180deg=-1.41) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.420 -2.705 -1.667 1.00 0.00 N ATOM 2 CA GLY A 1 1.469 -2.379 -0.716 1.00 0.00 C ATOM 3 C GLY A 1 1.169 -2.890 0.680 1.00 0.00 C ATOM 4 O GLY A 1 0.165 -3.570 0.892 1.00 0.00 O ATOM 0 H3 GLY A 1 0.763 -2.535 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.412 -2.805 -1.060 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.601 -1.298 -0.683 1.00 0.00 H new ATOM 8 N PRO A 2 2.030 -2.576 1.663 1.00 0.00 N ATOM 9 CA PRO A 2 1.840 -3.016 3.045 1.00 0.00 C ATOM 10 C PRO A 2 0.743 -2.224 3.766 1.00 0.00 C ATOM 11 O PRO A 2 -0.430 -2.588 3.698 1.00 0.00 O ATOM 12 CB PRO A 2 3.214 -2.782 3.679 1.00 0.00 C ATOM 13 CG PRO A 2 3.815 -1.666 2.893 1.00 0.00 C ATOM 14 CD PRO A 2 3.256 -1.772 1.498 1.00 0.00 C ATOM 0 HA PRO A 2 1.507 -4.052 3.110 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.123 -2.519 4.733 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.831 -3.679 3.627 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.567 -0.702 3.337 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.902 -1.742 2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.035 -0.789 1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.961 -2.254 0.821 1.00 0.00 H new ATOM 22 N LYS A 3 1.119 -1.146 4.454 1.00 0.00 N ATOM 23 CA LYS A 3 0.152 -0.327 5.175 1.00 0.00 C ATOM 24 C LYS A 3 -0.390 0.794 4.290 1.00 0.00 C ATOM 25 O LYS A 3 0.131 1.909 4.299 1.00 0.00 O ATOM 26 CB LYS A 3 0.791 0.262 6.435 1.00 0.00 C ATOM 27 CG LYS A 3 0.146 -0.224 7.724 1.00 0.00 C ATOM 28 CD LYS A 3 1.159 -0.886 8.647 1.00 0.00 C ATOM 29 CE LYS A 3 1.496 0.001 9.836 1.00 0.00 C ATOM 30 NZ LYS A 3 0.772 -0.422 11.066 1.00 0.00 N ATOM 0 H LYS A 3 2.084 -0.822 4.526 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.682 -0.967 5.463 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.851 0.007 6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.726 1.349 6.392 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.319 0.617 8.238 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.649 -0.932 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.761 -1.837 9.003 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.069 -1.109 8.090 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.570 -0.029 10.018 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.241 1.035 9.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.028 0.207 11.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.253 -0.369 10.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.034 -1.400 11.304 1.00 0.00 H new ATOM 44 N GLY A 4 -1.438 0.492 3.532 1.00 0.00 N ATOM 45 CA GLY A 4 -2.031 1.487 2.658 1.00 0.00 C ATOM 46 C GLY A 4 -3.540 1.365 2.577 1.00 0.00 C ATOM 47 O GLY A 4 -4.178 0.851 3.496 1.00 0.00 O ATOM 0 H GLY A 4 -1.887 -0.423 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.769 2.483 3.016 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.608 1.386 1.659 1.00 0.00 H new ATOM 51 N ASP A 5 -4.112 1.843 1.476 1.00 0.00 N ATOM 52 CA ASP A 5 -5.557 1.788 1.280 1.00 0.00 C ATOM 53 C ASP A 5 -5.926 0.839 0.141 1.00 0.00 C ATOM 54 O ASP A 5 -7.050 0.342 0.077 1.00 0.00 O ATOM 55 CB ASP A 5 -6.104 3.187 0.989 1.00 0.00 C ATOM 56 CG ASP A 5 -5.626 4.214 1.996 1.00 0.00 C ATOM 57 OD1 ASP A 5 -5.725 3.945 3.212 1.00 0.00 O ATOM 58 OD2 ASP A 5 -5.153 5.288 1.570 1.00 0.00 O ATOM 0 H ASP A 5 -3.598 2.272 0.707 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.005 1.409 2.198 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.798 3.493 -0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.194 3.157 0.994 1.00 0.00 H new ATOM 63 N PHE A 6 -4.976 0.592 -0.757 1.00 0.00 N ATOM 64 CA PHE A 6 -5.211 -0.296 -1.891 1.00 0.00 C ATOM 65 C PHE A 6 -4.378 -1.571 -1.767 1.00 0.00 C ATOM 66 O PHE A 6 -3.193 -1.580 -2.099 1.00 0.00 O ATOM 67 CB PHE A 6 -4.876 0.419 -3.202 1.00 0.00 C ATOM 68 CG PHE A 6 -5.440 1.808 -3.288 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.517 2.083 -4.115 1.00 0.00 C ATOM 70 CD2 PHE A 6 -4.894 2.839 -2.541 1.00 0.00 C ATOM 71 CE1 PHE A 6 -7.039 3.360 -4.196 1.00 0.00 C ATOM 72 CE2 PHE A 6 -5.411 4.118 -2.617 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.485 4.379 -3.446 1.00 0.00 C ATOM 0 H PHE A 6 -4.039 0.993 -0.721 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.266 -0.571 -1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.793 0.468 -3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.256 -0.171 -4.036 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.954 1.290 -4.703 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.054 2.641 -1.892 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.879 3.561 -4.845 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.976 4.913 -2.029 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.891 5.378 -3.507 1.00 0.00 H new ATOM 83 N PRO A 7 -4.988 -2.669 -1.283 1.00 0.00 N ATOM 84 CA PRO A 7 -4.294 -3.950 -1.115 1.00 0.00 C ATOM 85 C PRO A 7 -3.489 -4.348 -2.348 1.00 0.00 C ATOM 86 O PRO A 7 -4.051 -4.583 -3.419 1.00 0.00 O ATOM 87 CB PRO A 7 -5.437 -4.937 -0.882 1.00 0.00 C ATOM 88 CG PRO A 7 -6.514 -4.121 -0.255 1.00 0.00 C ATOM 89 CD PRO A 7 -6.401 -2.747 -0.860 1.00 0.00 C ATOM 0 HA PRO A 7 -3.565 -3.915 -0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.772 -5.384 -1.818 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.129 -5.755 -0.231 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.495 -4.554 -0.451 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.393 -4.082 0.828 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.080 -2.624 -1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.647 -1.969 -0.137 1.00 0.00 H new ATOM 97 N ASP A 8 -2.171 -4.426 -2.190 1.00 0.00 N ATOM 98 CA ASP A 8 -1.290 -4.800 -3.291 1.00 0.00 C ATOM 99 C ASP A 8 -0.381 -5.959 -2.889 1.00 0.00 C ATOM 100 O ASP A 8 -0.205 -6.915 -3.645 1.00 0.00 O ATOM 101 CB ASP A 8 -0.456 -3.594 -3.742 1.00 0.00 C ATOM 102 CG ASP A 8 0.714 -3.300 -2.818 1.00 0.00 C ATOM 103 OD1 ASP A 8 1.863 -3.603 -3.140 1.00 0.00 O ATOM 0 H ASP A 8 -1.690 -4.235 -1.311 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.908 -5.127 -4.127 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.080 -3.776 -4.749 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.098 -2.715 -3.796 1.00 0.00 H new ATOM 108 N VAL A 9 0.192 -5.867 -1.693 1.00 0.00 N ATOM 109 CA VAL A 9 1.080 -6.907 -1.188 1.00 0.00 C ATOM 110 C VAL A 9 1.166 -6.863 0.336 1.00 0.00 C ATOM 111 O VAL A 9 2.256 -6.844 0.909 1.00 0.00 O ATOM 112 CB VAL A 9 2.497 -6.776 -1.784 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.141 -5.463 -1.362 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.361 -7.960 -1.374 1.00 0.00 C ATOM 0 H VAL A 9 0.057 -5.082 -1.056 1.00 0.00 H new ATOM 0 HA VAL A 9 0.657 -7.864 -1.495 1.00 0.00 H new ATOM 0 HB VAL A 9 2.413 -6.776 -2.871 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.139 -5.392 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.533 -4.630 -1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.212 -5.426 -0.275 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.357 -7.850 -1.804 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.437 -7.996 -0.287 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.909 -8.883 -1.737 1.00 0.00 H new ATOM 124 N GLY A 10 0.007 -6.846 0.986 1.00 0.00 N ATOM 125 CA GLY A 10 -0.032 -6.803 2.436 1.00 0.00 C ATOM 126 C GLY A 10 -1.358 -6.292 2.963 1.00 0.00 C ATOM 127 O GLY A 10 -2.331 -7.042 3.044 1.00 0.00 O ATOM 0 H GLY A 10 -0.907 -6.861 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.153 -7.802 2.832 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.772 -6.163 2.800 1.00 0.00 H new ATOM 131 N ASP A 11 -1.399 -5.012 3.319 1.00 0.00 N ATOM 132 CA ASP A 11 -2.619 -4.401 3.837 1.00 0.00 C ATOM 133 C ASP A 11 -3.016 -3.173 3.018 1.00 0.00 C ATOM 134 O ASP A 11 -3.969 -2.473 3.361 1.00 0.00 O ATOM 135 CB ASP A 11 -2.436 -4.010 5.306 1.00 0.00 C ATOM 136 CG ASP A 11 -1.798 -5.115 6.125 1.00 0.00 C ATOM 137 OD1 ASP A 11 -2.436 -6.177 6.287 1.00 0.00 O ATOM 138 OD2 ASP A 11 -0.662 -4.919 6.604 1.00 0.00 O ATOM 0 H ASP A 11 -0.602 -4.378 3.259 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.419 -5.137 3.758 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.818 -3.114 5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.406 -3.757 5.735 1.00 0.00 H new ATOM 143 N GLY A 12 -2.286 -2.915 1.934 1.00 0.00 N ATOM 144 CA GLY A 12 -2.589 -1.772 1.093 1.00 0.00 C ATOM 145 C GLY A 12 -1.371 -0.916 0.806 1.00 0.00 C ATOM 146 O GLY A 12 -0.426 -0.884 1.594 1.00 0.00 O ATOM 0 H GLY A 12 -1.492 -3.477 1.625 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.012 -2.121 0.151 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.351 -1.161 1.578 1.00 0.00 H new ATOM 150 N ARG A 13 -1.397 -0.215 -0.324 1.00 0.00 N ATOM 151 CA ARG A 13 -0.289 0.652 -0.715 1.00 0.00 C ATOM 152 C ARG A 13 -0.652 2.119 -0.512 1.00 0.00 C ATOM 153 O ARG A 13 -1.824 2.491 -0.562 1.00 0.00 O ATOM 154 CB ARG A 13 0.092 0.409 -2.179 1.00 0.00 C ATOM 155 CG ARG A 13 -1.104 0.218 -3.097 1.00 0.00 C ATOM 156 CD ARG A 13 -0.832 0.769 -4.487 1.00 0.00 C ATOM 157 NE ARG A 13 -1.177 2.185 -4.590 1.00 0.00 N ATOM 158 CZ ARG A 13 -1.382 2.816 -5.744 1.00 0.00 C ATOM 159 NH1 ARG A 13 -1.278 2.162 -6.895 1.00 0.00 N ATOM 160 NH2 ARG A 13 -1.691 4.106 -5.747 1.00 0.00 N ATOM 0 H ARG A 13 -2.173 -0.230 -0.985 1.00 0.00 H new ATOM 0 HA ARG A 13 0.565 0.413 -0.082 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.682 1.253 -2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.729 -0.474 -2.238 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.346 -0.843 -3.166 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.975 0.716 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.222 0.634 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.405 0.202 -5.221 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.266 2.721 -3.727 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.040 1.170 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.436 2.651 -7.776 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.771 4.613 -4.866 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.848 4.591 -6.631 1.00 0.00 H new ATOM 174 N ILE A 14 0.361 2.949 -0.283 1.00 0.00 N ATOM 175 CA ILE A 14 0.146 4.377 -0.073 1.00 0.00 C ATOM 176 C ILE A 14 0.704 5.195 -1.234 1.00 0.00 C ATOM 177 O ILE A 14 0.204 6.277 -1.538 1.00 0.00 O ATOM 178 CB ILE A 14 0.794 4.865 1.239 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.666 3.801 2.333 1.00 0.00 C ATOM 180 CG2 ILE A 14 0.157 6.171 1.689 1.00 0.00 C ATOM 181 CD1 ILE A 14 1.921 2.977 2.521 1.00 0.00 C ATOM 0 H ILE A 14 1.338 2.658 -0.238 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.932 4.523 -0.010 1.00 0.00 H new ATOM 0 HB ILE A 14 1.854 5.040 1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.416 4.288 3.275 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.162 3.136 2.088 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.624 6.503 2.616 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.299 6.929 0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.909 6.018 1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.760 2.243 3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.161 2.462 1.591 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.748 3.631 2.797 1.00 0.00 H new ATOM 193 N LEU A 15 1.741 4.670 -1.880 1.00 0.00 N ATOM 194 CA LEU A 15 2.363 5.355 -3.008 1.00 0.00 C ATOM 195 C LEU A 15 2.025 4.656 -4.320 1.00 0.00 C ATOM 196 O LEU A 15 1.741 3.459 -4.343 1.00 0.00 O ATOM 197 CB LEU A 15 3.882 5.418 -2.827 1.00 0.00 C ATOM 198 CG LEU A 15 4.363 5.695 -1.400 1.00 0.00 C ATOM 199 CD1 LEU A 15 3.567 6.829 -0.771 1.00 0.00 C ATOM 200 CD2 LEU A 15 4.264 4.436 -0.552 1.00 0.00 C ATOM 0 H LEU A 15 2.167 3.774 -1.642 1.00 0.00 H new ATOM 0 HA LEU A 15 1.969 6.371 -3.043 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.310 4.472 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.277 6.194 -3.482 1.00 0.00 H new ATOM 0 HG LEU A 15 5.408 6.000 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.927 7.008 0.242 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.692 7.734 -1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.512 6.559 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.610 4.650 0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.227 4.101 -0.518 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.884 3.653 -0.989 1.00 0.00 H new ATOM 212 N ALA A 16 2.059 5.413 -5.412 1.00 0.00 N ATOM 213 CA ALA A 16 1.757 4.867 -6.730 1.00 0.00 C ATOM 214 C ALA A 16 3.000 4.844 -7.612 1.00 0.00 C ATOM 215 O ALA A 16 3.113 5.616 -8.565 1.00 0.00 O ATOM 216 CB ALA A 16 0.650 5.674 -7.392 1.00 0.00 C ATOM 0 H ALA A 16 2.293 6.406 -5.410 1.00 0.00 H new ATOM 0 HA ALA A 16 1.416 3.839 -6.603 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.434 5.257 -8.375 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.248 5.634 -6.775 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.970 6.710 -7.500 1.00 0.00 H new ATOM 222 N GLY A 17 3.933 3.955 -7.288 1.00 0.00 N ATOM 223 CA GLY A 17 5.157 3.848 -8.060 1.00 0.00 C ATOM 224 C GLY A 17 5.687 2.429 -8.112 1.00 0.00 C ATOM 225 O GLY A 17 6.912 2.247 -7.947 1.00 0.00 O ATOM 226 OXT GLY A 17 4.878 1.500 -8.317 1.00 0.00 O ATOM 0 H GLY A 17 3.863 3.306 -6.504 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.975 4.202 -9.075 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.915 4.500 -7.626 1.00 0.00 H new TER 230 GLY A 17