USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=0 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+ 180:sc= -0.191 (180deg=-0.191) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.306 -3.100 -1.742 1.00 0.00 N ATOM 2 CA GLY A 1 1.301 -2.532 -0.850 1.00 0.00 C ATOM 3 C GLY A 1 1.094 -2.948 0.594 1.00 0.00 C ATOM 4 O GLY A 1 0.084 -3.571 0.922 1.00 0.00 O ATOM 0 H3 GLY A 1 0.492 -2.785 -2.716 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.294 -2.842 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.268 -1.445 -0.920 1.00 0.00 H new ATOM 8 N PRO A 2 2.042 -2.616 1.488 1.00 0.00 N ATOM 9 CA PRO A 2 1.942 -2.969 2.905 1.00 0.00 C ATOM 10 C PRO A 2 0.893 -2.130 3.641 1.00 0.00 C ATOM 11 O PRO A 2 -0.275 -2.510 3.703 1.00 0.00 O ATOM 12 CB PRO A 2 3.351 -2.700 3.439 1.00 0.00 C ATOM 13 CG PRO A 2 3.919 -1.663 2.530 1.00 0.00 C ATOM 14 CD PRO A 2 3.280 -1.876 1.182 1.00 0.00 C ATOM 0 HA PRO A 2 1.617 -3.999 3.053 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.321 -2.347 4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 2 3.956 -3.607 3.430 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.708 -0.661 2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 2 5.003 -1.757 2.464 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.067 -0.929 0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.931 -2.444 0.517 1.00 0.00 H new ATOM 22 N LYS A 3 1.305 -0.992 4.196 1.00 0.00 N ATOM 23 CA LYS A 3 0.385 -0.119 4.918 1.00 0.00 C ATOM 24 C LYS A 3 -0.241 0.911 3.982 1.00 0.00 C ATOM 25 O LYS A 3 0.243 2.038 3.875 1.00 0.00 O ATOM 26 CB LYS A 3 1.114 0.588 6.062 1.00 0.00 C ATOM 27 CG LYS A 3 0.267 0.749 7.313 1.00 0.00 C ATOM 28 CD LYS A 3 1.129 0.835 8.563 1.00 0.00 C ATOM 29 CE LYS A 3 1.282 -0.523 9.229 1.00 0.00 C ATOM 30 NZ LYS A 3 0.091 -0.876 10.050 1.00 0.00 N ATOM 0 H LYS A 3 2.267 -0.655 4.159 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.413 -0.736 5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.013 0.025 6.312 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.438 1.572 5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.342 1.649 7.228 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.419 -0.094 7.400 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.112 1.226 8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.683 1.538 9.266 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.436 -1.286 8.466 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.170 -0.520 9.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.235 -1.809 10.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.042 -0.162 10.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.753 -0.905 9.443 1.00 0.00 H new ATOM 44 N GLY A 4 -1.317 0.520 3.306 1.00 0.00 N ATOM 45 CA GLY A 4 -1.984 1.428 2.390 1.00 0.00 C ATOM 46 C GLY A 4 -3.462 1.123 2.236 1.00 0.00 C ATOM 47 O GLY A 4 -4.046 0.409 3.051 1.00 0.00 O ATOM 0 H GLY A 4 -1.738 -0.406 3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.864 2.451 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.502 1.372 1.414 1.00 0.00 H new ATOM 51 N ASP A 5 -4.070 1.670 1.186 1.00 0.00 N ATOM 52 CA ASP A 5 -5.491 1.459 0.927 1.00 0.00 C ATOM 53 C ASP A 5 -5.711 0.561 -0.291 1.00 0.00 C ATOM 54 O ASP A 5 -6.838 0.156 -0.575 1.00 0.00 O ATOM 55 CB ASP A 5 -6.194 2.801 0.718 1.00 0.00 C ATOM 56 CG ASP A 5 -5.543 3.633 -0.370 1.00 0.00 C ATOM 57 OD1 ASP A 5 -5.769 3.334 -1.562 1.00 0.00 O ATOM 58 OD2 ASP A 5 -4.808 4.584 -0.030 1.00 0.00 O ATOM 0 H ASP A 5 -3.600 2.262 0.501 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.917 0.959 1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.238 2.624 0.460 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.187 3.361 1.653 1.00 0.00 H new ATOM 63 N PHE A 6 -4.633 0.251 -1.008 1.00 0.00 N ATOM 64 CA PHE A 6 -4.720 -0.601 -2.189 1.00 0.00 C ATOM 65 C PHE A 6 -4.050 -1.949 -1.934 1.00 0.00 C ATOM 66 O PHE A 6 -2.880 -2.143 -2.267 1.00 0.00 O ATOM 67 CB PHE A 6 -4.067 0.088 -3.389 1.00 0.00 C ATOM 68 CG PHE A 6 -4.762 1.353 -3.808 1.00 0.00 C ATOM 69 CD1 PHE A 6 -6.137 1.380 -3.974 1.00 0.00 C ATOM 70 CD2 PHE A 6 -4.040 2.513 -4.036 1.00 0.00 C ATOM 71 CE1 PHE A 6 -6.779 2.542 -4.360 1.00 0.00 C ATOM 72 CE2 PHE A 6 -4.676 3.678 -4.422 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.048 3.692 -4.584 1.00 0.00 C ATOM 0 H PHE A 6 -3.691 0.577 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.774 -0.773 -2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.029 0.317 -3.146 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.052 -0.604 -4.231 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.714 0.484 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.967 2.507 -3.911 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.852 2.550 -4.486 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.101 4.576 -4.597 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.548 4.601 -4.885 1.00 0.00 H new ATOM 83 N PRO A 7 -4.783 -2.901 -1.331 1.00 0.00 N ATOM 84 CA PRO A 7 -4.256 -4.234 -1.024 1.00 0.00 C ATOM 85 C PRO A 7 -3.442 -4.829 -2.169 1.00 0.00 C ATOM 86 O PRO A 7 -3.989 -5.183 -3.214 1.00 0.00 O ATOM 87 CB PRO A 7 -5.520 -5.055 -0.784 1.00 0.00 C ATOM 88 CG PRO A 7 -6.508 -4.076 -0.250 1.00 0.00 C ATOM 89 CD PRO A 7 -6.186 -2.751 -0.894 1.00 0.00 C ATOM 0 HA PRO A 7 -3.568 -4.214 -0.179 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.876 -5.514 -1.706 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.339 -5.863 -0.075 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.527 -4.385 -0.485 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.439 -4.007 0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.847 -2.545 -1.736 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.299 -1.926 -0.190 1.00 0.00 H new ATOM 97 N ASP A 8 -2.134 -4.940 -1.962 1.00 0.00 N ATOM 98 CA ASP A 8 -1.245 -5.498 -2.974 1.00 0.00 C ATOM 99 C ASP A 8 -0.306 -6.534 -2.359 1.00 0.00 C ATOM 100 O ASP A 8 -0.128 -7.625 -2.900 1.00 0.00 O ATOM 101 CB ASP A 8 -0.441 -4.383 -3.655 1.00 0.00 C ATOM 102 CG ASP A 8 0.676 -3.839 -2.783 1.00 0.00 C ATOM 103 OD1 ASP A 8 1.854 -4.079 -3.046 1.00 0.00 O ATOM 0 H ASP A 8 -1.666 -4.651 -1.103 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.856 -5.996 -3.727 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.016 -4.764 -4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.114 -3.569 -3.923 1.00 0.00 H new ATOM 108 N VAL A 9 0.288 -6.183 -1.222 1.00 0.00 N ATOM 109 CA VAL A 9 1.205 -7.080 -0.527 1.00 0.00 C ATOM 110 C VAL A 9 1.145 -6.859 0.983 1.00 0.00 C ATOM 111 O VAL A 9 2.166 -6.624 1.630 1.00 0.00 O ATOM 112 CB VAL A 9 2.657 -6.889 -1.011 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.583 -7.895 -0.344 1.00 0.00 C ATOM 114 CG2 VAL A 9 2.735 -7.008 -2.526 1.00 0.00 C ATOM 0 H VAL A 9 0.150 -5.283 -0.762 1.00 0.00 H new ATOM 0 HA VAL A 9 0.890 -8.098 -0.756 1.00 0.00 H new ATOM 0 HB VAL A 9 2.983 -5.888 -0.729 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.602 -7.743 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.551 -7.758 0.737 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.260 -8.906 -0.591 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.767 -6.870 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.387 -7.995 -2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.107 -6.244 -2.984 1.00 0.00 H new ATOM 124 N GLY A 10 -0.061 -6.936 1.537 1.00 0.00 N ATOM 125 CA GLY A 10 -0.236 -6.742 2.965 1.00 0.00 C ATOM 126 C GLY A 10 -1.559 -6.081 3.301 1.00 0.00 C ATOM 127 O GLY A 10 -2.607 -6.725 3.270 1.00 0.00 O ATOM 0 H GLY A 10 -0.920 -7.129 1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.176 -7.706 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.580 -6.130 3.349 1.00 0.00 H new ATOM 131 N ASP A 11 -1.510 -4.791 3.618 1.00 0.00 N ATOM 132 CA ASP A 11 -2.713 -4.040 3.956 1.00 0.00 C ATOM 133 C ASP A 11 -3.152 -3.171 2.782 1.00 0.00 C ATOM 134 O ASP A 11 -4.345 -2.951 2.570 1.00 0.00 O ATOM 135 CB ASP A 11 -2.469 -3.168 5.189 1.00 0.00 C ATOM 136 CG ASP A 11 -3.706 -3.029 6.056 1.00 0.00 C ATOM 137 OD1 ASP A 11 -3.855 -3.822 7.009 1.00 0.00 O ATOM 138 OD2 ASP A 11 -4.524 -2.126 5.782 1.00 0.00 O ATOM 0 H ASP A 11 -0.650 -4.244 3.648 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.507 -4.752 4.179 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.661 -3.599 5.781 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.139 -2.179 4.871 1.00 0.00 H new ATOM 143 N GLY A 12 -2.178 -2.682 2.020 1.00 0.00 N ATOM 144 CA GLY A 12 -2.480 -1.846 0.875 1.00 0.00 C ATOM 145 C GLY A 12 -1.331 -0.929 0.503 1.00 0.00 C ATOM 146 O GLY A 12 -0.384 -0.764 1.272 1.00 0.00 O ATOM 0 H GLY A 12 -1.184 -2.851 2.176 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.725 -2.479 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.364 -1.246 1.091 1.00 0.00 H new ATOM 150 N ARG A 13 -1.413 -0.334 -0.682 1.00 0.00 N ATOM 151 CA ARG A 13 -0.374 0.570 -1.161 1.00 0.00 C ATOM 152 C ARG A 13 -0.763 2.026 -0.925 1.00 0.00 C ATOM 153 O ARG A 13 -1.926 2.401 -1.078 1.00 0.00 O ATOM 154 CB ARG A 13 -0.117 0.334 -2.651 1.00 0.00 C ATOM 155 CG ARG A 13 1.354 0.368 -3.030 1.00 0.00 C ATOM 156 CD ARG A 13 1.557 0.017 -4.494 1.00 0.00 C ATOM 157 NE ARG A 13 1.618 -1.427 -4.708 1.00 0.00 N ATOM 158 CZ ARG A 13 1.378 -2.017 -5.877 1.00 0.00 C ATOM 159 NH1 ARG A 13 1.069 -1.290 -6.945 1.00 0.00 N ATOM 160 NH2 ARG A 13 1.449 -3.337 -5.981 1.00 0.00 N ATOM 0 H ARG A 13 -2.190 -0.462 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 13 0.538 0.364 -0.601 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.534 -0.633 -2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.649 1.091 -3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.759 1.360 -2.833 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.908 -0.333 -2.406 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.742 0.437 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.479 0.476 -4.852 1.00 0.00 H new ATOM 0 HE ARG A 13 1.859 -2.019 -3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.015 -0.274 -6.872 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.886 -1.748 -7.838 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.688 -3.901 -5.165 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.265 -3.789 -6.877 1.00 0.00 H new ATOM 174 N ILE A 14 0.219 2.842 -0.555 1.00 0.00 N ATOM 175 CA ILE A 14 -0.018 4.260 -0.302 1.00 0.00 C ATOM 176 C ILE A 14 0.695 5.130 -1.333 1.00 0.00 C ATOM 177 O ILE A 14 0.260 6.244 -1.626 1.00 0.00 O ATOM 178 CB ILE A 14 0.440 4.678 1.114 1.00 0.00 C ATOM 179 CG1 ILE A 14 1.642 3.843 1.567 1.00 0.00 C ATOM 180 CG2 ILE A 14 -0.709 4.545 2.104 1.00 0.00 C ATOM 181 CD1 ILE A 14 2.895 4.096 0.758 1.00 0.00 C ATOM 0 H ILE A 14 1.186 2.546 -0.424 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.095 4.412 -0.380 1.00 0.00 H new ATOM 0 HB ILE A 14 0.748 5.723 1.079 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.848 4.057 2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.385 2.786 1.502 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.371 4.843 3.096 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.533 5.187 1.794 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.047 3.509 2.132 1.00 0.00 H new ATOM 0 HD11 ILE A 14 3.704 3.471 1.135 1.00 0.00 H new ATOM 0 HD12 ILE A 14 2.707 3.855 -0.288 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.178 5.145 0.843 1.00 0.00 H new ATOM 193 N LEU A 15 1.791 4.614 -1.882 1.00 0.00 N ATOM 194 CA LEU A 15 2.562 5.344 -2.881 1.00 0.00 C ATOM 195 C LEU A 15 2.808 4.478 -4.113 1.00 0.00 C ATOM 196 O LEU A 15 3.873 3.878 -4.260 1.00 0.00 O ATOM 197 CB LEU A 15 3.896 5.808 -2.289 1.00 0.00 C ATOM 198 CG LEU A 15 3.978 7.302 -1.966 1.00 0.00 C ATOM 199 CD1 LEU A 15 3.589 8.133 -3.180 1.00 0.00 C ATOM 200 CD2 LEU A 15 3.090 7.640 -0.778 1.00 0.00 C ATOM 0 H LEU A 15 2.164 3.693 -1.651 1.00 0.00 H new ATOM 0 HA LEU A 15 1.986 6.219 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.087 5.244 -1.376 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.693 5.559 -2.990 1.00 0.00 H new ATOM 0 HG LEU A 15 5.008 7.542 -1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.653 9.192 -2.931 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.267 7.912 -4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.568 7.891 -3.475 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.161 8.706 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.056 7.385 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.416 7.071 0.093 1.00 0.00 H new ATOM 212 N ALA A 16 1.815 4.415 -4.994 1.00 0.00 N ATOM 213 CA ALA A 16 1.923 3.621 -6.211 1.00 0.00 C ATOM 214 C ALA A 16 2.390 4.475 -7.385 1.00 0.00 C ATOM 215 O ALA A 16 1.831 4.404 -8.480 1.00 0.00 O ATOM 216 CB ALA A 16 0.589 2.963 -6.531 1.00 0.00 C ATOM 0 H ALA A 16 0.927 4.905 -4.887 1.00 0.00 H new ATOM 0 HA ALA A 16 2.668 2.844 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.684 2.373 -7.443 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.297 2.313 -5.706 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.171 3.731 -6.674 1.00 0.00 H new ATOM 222 N GLY A 17 3.419 5.283 -7.150 1.00 0.00 N ATOM 223 CA GLY A 17 3.944 6.140 -8.197 1.00 0.00 C ATOM 224 C GLY A 17 5.302 6.717 -7.848 1.00 0.00 C ATOM 225 O GLY A 17 5.355 7.649 -7.019 1.00 0.00 O ATOM 226 OXT GLY A 17 6.311 6.236 -8.404 1.00 0.00 O ATOM 0 H GLY A 17 3.899 5.360 -6.253 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.022 5.571 -9.123 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.243 6.954 -8.381 1.00 0.00 H new TER 230 GLY A 17