USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 16 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 16 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0401 (180deg=-0.0401) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -0.0627 (180deg=-0.346) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.841 -3.531 0.201 1.00 64.14 N ATOM 2 CA GLY A 1 -9.225 -4.403 1.185 1.00 12.42 C ATOM 3 C GLY A 1 -7.852 -4.881 0.757 1.00 13.24 C ATOM 4 O GLY A 1 -7.057 -5.330 1.583 1.00 34.15 O ATOM 0 H2 GLY A 1 -10.777 -3.232 0.540 1.00 64.14 H new ATOM 0 HA2 GLY A 1 -9.142 -3.873 2.134 1.00 12.42 H new ATOM 0 HA3 GLY A 1 -9.870 -5.265 1.356 1.00 12.42 H new ATOM 8 N ILE A 2 -7.572 -4.786 -0.540 1.00 64.52 N ATOM 9 CA ILE A 2 -6.285 -5.213 -1.076 1.00 72.23 C ATOM 10 C ILE A 2 -5.200 -4.182 -0.786 1.00 74.12 C ATOM 11 O ILE A 2 -5.390 -2.985 -1.006 1.00 61.20 O ATOM 12 CB ILE A 2 -6.360 -5.451 -2.596 1.00 21.11 C ATOM 13 CG1 ILE A 2 -7.544 -6.359 -2.934 1.00 15.10 C ATOM 14 CG2 ILE A 2 -5.059 -6.056 -3.101 1.00 54.21 C ATOM 15 CD1 ILE A 2 -7.436 -7.742 -2.333 1.00 41.25 C ATOM 0 H ILE A 2 -8.219 -4.418 -1.238 1.00 64.52 H new ATOM 0 HA ILE A 2 -6.032 -6.151 -0.582 1.00 72.23 H new ATOM 0 HB ILE A 2 -6.509 -4.492 -3.093 1.00 21.11 H new ATOM 0 HG12 ILE A 2 -8.463 -5.890 -2.583 1.00 15.10 H new ATOM 0 HG13 ILE A 2 -7.626 -6.448 -4.017 1.00 15.10 H new ATOM 0 HG21 ILE A 2 -5.127 -6.219 -4.177 1.00 54.21 H new ATOM 0 HG22 ILE A 2 -4.235 -5.376 -2.888 1.00 54.21 H new ATOM 0 HG23 ILE A 2 -4.882 -7.008 -2.601 1.00 54.21 H new ATOM 0 HD11 ILE A 2 -8.310 -8.330 -2.614 1.00 41.25 H new ATOM 0 HD12 ILE A 2 -6.535 -8.231 -2.704 1.00 41.25 H new ATOM 0 HD13 ILE A 2 -7.385 -7.664 -1.247 1.00 41.25 H new ATOM 27 N CYS A 3 -4.059 -4.654 -0.294 1.00 33.12 N ATOM 28 CA CYS A 3 -2.942 -3.774 0.024 1.00 42.34 C ATOM 29 C CYS A 3 -1.698 -4.168 -0.767 1.00 11.41 C ATOM 30 O CYS A 3 -1.535 -5.325 -1.154 1.00 52.43 O ATOM 31 CB CYS A 3 -2.641 -3.820 1.524 1.00 21.24 C ATOM 32 SG CYS A 3 -3.622 -2.648 2.515 1.00 21.21 S ATOM 0 H CYS A 3 -3.884 -5.641 -0.107 1.00 33.12 H new ATOM 0 HA CYS A 3 -3.221 -2.758 -0.253 1.00 42.34 H new ATOM 0 HB2 CYS A 3 -2.824 -4.830 1.890 1.00 21.24 H new ATOM 0 HB3 CYS A 3 -1.582 -3.612 1.678 1.00 21.24 H new ATOM 37 N PHE A 4 -0.822 -3.197 -1.004 1.00 31.22 N ATOM 38 CA PHE A 4 0.407 -3.440 -1.749 1.00 1.13 C ATOM 39 C PHE A 4 1.630 -3.039 -0.929 1.00 31.12 C ATOM 40 O PHE A 4 1.569 -2.120 -0.112 1.00 3.12 O ATOM 41 CB PHE A 4 0.389 -2.667 -3.070 1.00 51.13 C ATOM 42 CG PHE A 4 -0.883 -2.840 -3.848 1.00 34.40 C ATOM 43 CD1 PHE A 4 -1.201 -4.061 -4.420 1.00 35.21 C ATOM 44 CD2 PHE A 4 -1.763 -1.780 -4.007 1.00 10.34 C ATOM 45 CE1 PHE A 4 -2.372 -4.222 -5.137 1.00 50.24 C ATOM 46 CE2 PHE A 4 -2.935 -1.937 -4.723 1.00 20.42 C ATOM 47 CZ PHE A 4 -3.239 -3.159 -5.289 1.00 72.34 C ATOM 0 H PHE A 4 -0.941 -2.234 -0.690 1.00 31.22 H new ATOM 0 HA PHE A 4 0.468 -4.507 -1.961 1.00 1.13 H new ATOM 0 HB2 PHE A 4 0.538 -1.607 -2.864 1.00 51.13 H new ATOM 0 HB3 PHE A 4 1.228 -2.993 -3.684 1.00 51.13 H new ATOM 0 HD1 PHE A 4 -0.527 -4.897 -4.305 1.00 35.21 H new ATOM 0 HD2 PHE A 4 -1.530 -0.822 -3.567 1.00 10.34 H new ATOM 0 HE1 PHE A 4 -2.608 -5.179 -5.578 1.00 50.24 H new ATOM 0 HE2 PHE A 4 -3.613 -1.104 -4.840 1.00 20.42 H new ATOM 0 HZ PHE A 4 -4.154 -3.283 -5.850 1.00 72.34 H new ATOM 57 N LYS A 5 2.739 -3.735 -1.152 1.00 74.13 N ATOM 58 CA LYS A 5 3.977 -3.453 -0.436 1.00 53.14 C ATOM 59 C LYS A 5 5.083 -3.040 -1.402 1.00 11.12 C ATOM 60 O LYS A 5 5.725 -3.886 -2.024 1.00 12.32 O ATOM 61 CB LYS A 5 4.418 -4.680 0.365 1.00 52.04 C ATOM 62 CG LYS A 5 4.460 -5.959 -0.455 1.00 70.44 C ATOM 63 CD LYS A 5 3.547 -7.025 0.128 1.00 63.21 C ATOM 64 CE LYS A 5 4.334 -8.068 0.907 1.00 35.32 C ATOM 65 NZ LYS A 5 5.216 -8.874 0.019 1.00 22.03 N ATOM 0 H LYS A 5 2.806 -4.500 -1.824 1.00 74.13 H new ATOM 0 HA LYS A 5 3.790 -2.626 0.250 1.00 53.14 H new ATOM 0 HB2 LYS A 5 5.407 -4.494 0.784 1.00 52.04 H new ATOM 0 HB3 LYS A 5 3.737 -4.819 1.205 1.00 52.04 H new ATOM 0 HG2 LYS A 5 4.162 -5.744 -1.481 1.00 70.44 H new ATOM 0 HG3 LYS A 5 5.482 -6.335 -0.492 1.00 70.44 H new ATOM 0 HD2 LYS A 5 2.812 -6.557 0.784 1.00 63.21 H new ATOM 0 HD3 LYS A 5 2.994 -7.511 -0.676 1.00 63.21 H new ATOM 0 HE2 LYS A 5 4.938 -7.574 1.668 1.00 35.32 H new ATOM 0 HE3 LYS A 5 3.643 -8.729 1.429 1.00 35.32 H new ATOM 0 HZ1 LYS A 5 5.399 -9.799 0.458 1.00 22.03 H new ATOM 0 HZ2 LYS A 5 4.749 -9.014 -0.900 1.00 22.03 H new ATOM 0 HZ3 LYS A 5 6.117 -8.373 -0.123 1.00 22.03 H new ATOM 79 N ASP A 6 5.301 -1.735 -1.521 1.00 71.01 N ATOM 80 CA ASP A 6 6.330 -1.210 -2.410 1.00 4.41 C ATOM 81 C ASP A 6 7.684 -1.165 -1.706 1.00 14.33 C ATOM 82 O ASP A 6 7.795 -0.771 -0.545 1.00 13.14 O ATOM 83 CB ASP A 6 5.949 0.188 -2.898 1.00 62.22 C ATOM 84 CG ASP A 6 6.603 0.539 -4.220 1.00 64.15 C ATOM 85 OD1 ASP A 6 7.806 0.873 -4.216 1.00 54.55 O ATOM 86 OD2 ASP A 6 5.910 0.480 -5.258 1.00 5.24 O ATOM 0 H ASP A 6 4.779 -1.021 -1.013 1.00 71.01 H new ATOM 0 HA ASP A 6 6.408 -1.877 -3.269 1.00 4.41 H new ATOM 0 HB2 ASP A 6 4.866 0.250 -3.004 1.00 62.22 H new ATOM 0 HB3 ASP A 6 6.238 0.923 -2.147 1.00 62.22 H new ATOM 91 N PRO A 7 8.739 -1.579 -2.424 1.00 74.32 N ATOM 92 CA PRO A 7 10.103 -1.596 -1.888 1.00 31.22 C ATOM 93 C PRO A 7 10.666 -0.193 -1.690 1.00 73.25 C ATOM 94 O PRO A 7 11.720 -0.016 -1.079 1.00 61.12 O ATOM 95 CB PRO A 7 10.897 -2.344 -2.964 1.00 22.51 C ATOM 96 CG PRO A 7 10.126 -2.129 -4.220 1.00 11.04 C ATOM 97 CD PRO A 7 8.680 -2.062 -3.813 1.00 53.41 C ATOM 0 HA PRO A 7 10.148 -2.062 -0.903 1.00 31.22 H new ATOM 0 HB2 PRO A 7 11.911 -1.954 -3.050 1.00 22.51 H new ATOM 0 HB3 PRO A 7 10.982 -3.405 -2.728 1.00 22.51 H new ATOM 0 HG2 PRO A 7 10.435 -1.208 -4.715 1.00 11.04 H new ATOM 0 HG3 PRO A 7 10.295 -2.942 -4.926 1.00 11.04 H new ATOM 0 HD2 PRO A 7 8.114 -1.383 -4.451 1.00 53.41 H new ATOM 0 HD3 PRO A 7 8.198 -3.038 -3.879 1.00 53.41 H new ATOM 105 N PHE A 8 9.955 0.803 -2.210 1.00 62.12 N ATOM 106 CA PHE A 8 10.385 2.191 -2.089 1.00 34.50 C ATOM 107 C PHE A 8 10.137 2.717 -0.679 1.00 63.24 C ATOM 108 O PHE A 8 10.766 3.682 -0.245 1.00 72.21 O ATOM 109 CB PHE A 8 9.648 3.065 -3.107 1.00 73.44 C ATOM 110 CG PHE A 8 10.235 3.002 -4.489 1.00 65.24 C ATOM 111 CD1 PHE A 8 11.601 3.132 -4.680 1.00 40.54 C ATOM 112 CD2 PHE A 8 9.422 2.814 -5.594 1.00 1.21 C ATOM 113 CE1 PHE A 8 12.146 3.074 -5.950 1.00 61.32 C ATOM 114 CE2 PHE A 8 9.961 2.756 -6.866 1.00 62.42 C ATOM 115 CZ PHE A 8 11.324 2.887 -7.043 1.00 4.22 C ATOM 0 H PHE A 8 9.080 0.675 -2.718 1.00 62.12 H new ATOM 0 HA PHE A 8 11.455 2.232 -2.290 1.00 34.50 H new ATOM 0 HB2 PHE A 8 8.604 2.756 -3.150 1.00 73.44 H new ATOM 0 HB3 PHE A 8 9.661 4.099 -2.763 1.00 73.44 H new ATOM 0 HD1 PHE A 8 12.248 3.280 -3.828 1.00 40.54 H new ATOM 0 HD2 PHE A 8 8.355 2.712 -5.461 1.00 1.21 H new ATOM 0 HE1 PHE A 8 13.213 3.175 -6.086 1.00 61.32 H new ATOM 0 HE2 PHE A 8 9.317 2.608 -7.720 1.00 62.42 H new ATOM 0 HZ PHE A 8 11.747 2.843 -8.036 1.00 4.22 H new ATOM 125 N GLY A 9 9.217 2.074 0.033 1.00 65.32 N ATOM 126 CA GLY A 9 8.902 2.491 1.389 1.00 14.24 C ATOM 127 C GLY A 9 7.479 2.997 1.523 1.00 3.21 C ATOM 128 O GLY A 9 6.853 2.836 2.569 1.00 70.42 O ATOM 0 H GLY A 9 8.684 1.272 -0.304 1.00 65.32 H new ATOM 0 HA2 GLY A 9 9.052 1.652 2.068 1.00 14.24 H new ATOM 0 HA3 GLY A 9 9.594 3.276 1.695 1.00 14.24 H new ATOM 132 N SER A 10 6.970 3.613 0.461 1.00 22.52 N ATOM 133 CA SER A 10 5.614 4.150 0.467 1.00 24.42 C ATOM 134 C SER A 10 4.584 3.025 0.504 1.00 64.51 C ATOM 135 O SER A 10 4.589 2.134 -0.344 1.00 12.21 O ATOM 136 CB SER A 10 5.384 5.027 -0.766 1.00 62.02 C ATOM 137 OG SER A 10 6.496 5.872 -1.004 1.00 4.14 O ATOM 0 H SER A 10 7.475 3.753 -0.414 1.00 22.52 H new ATOM 0 HA SER A 10 5.495 4.758 1.364 1.00 24.42 H new ATOM 0 HB2 SER A 10 5.209 4.396 -1.638 1.00 62.02 H new ATOM 0 HB3 SER A 10 4.488 5.631 -0.625 1.00 62.02 H new ATOM 0 HG SER A 10 6.326 6.421 -1.798 1.00 4.14 H new ATOM 143 N THR A 11 3.699 3.074 1.496 1.00 10.40 N ATOM 144 CA THR A 11 2.664 2.060 1.646 1.00 11.00 C ATOM 145 C THR A 11 1.404 2.443 0.877 1.00 42.25 C ATOM 146 O THR A 11 0.865 3.536 1.054 1.00 12.01 O ATOM 147 CB THR A 11 2.301 1.842 3.128 1.00 13.43 C ATOM 148 OG1 THR A 11 3.494 1.725 3.911 1.00 65.35 O ATOM 149 CG2 THR A 11 1.451 0.592 3.298 1.00 21.43 C ATOM 0 H THR A 11 3.679 3.805 2.207 1.00 10.40 H new ATOM 0 HA THR A 11 3.068 1.133 1.239 1.00 11.00 H new ATOM 0 HB THR A 11 1.725 2.702 3.470 1.00 13.43 H new ATOM 0 HG1 THR A 11 3.256 1.588 4.852 1.00 65.35 H new ATOM 0 HG21 THR A 11 1.207 0.458 4.352 1.00 21.43 H new ATOM 0 HG22 THR A 11 0.531 0.697 2.723 1.00 21.43 H new ATOM 0 HG23 THR A 11 2.005 -0.276 2.941 1.00 21.43 H new ATOM 157 N LEU A 12 0.939 1.536 0.025 1.00 54.14 N ATOM 158 CA LEU A 12 -0.260 1.778 -0.770 1.00 21.25 C ATOM 159 C LEU A 12 -1.353 0.770 -0.431 1.00 44.14 C ATOM 160 O LEU A 12 -1.081 -0.417 -0.244 1.00 13.43 O ATOM 161 CB LEU A 12 0.071 1.705 -2.262 1.00 1.20 C ATOM 162 CG LEU A 12 0.903 2.860 -2.822 1.00 71.21 C ATOM 163 CD1 LEU A 12 1.273 2.596 -4.273 1.00 42.50 C ATOM 164 CD2 LEU A 12 0.145 4.174 -2.694 1.00 52.53 C ATOM 0 H LEU A 12 1.374 0.627 -0.133 1.00 54.14 H new ATOM 0 HA LEU A 12 -0.627 2.777 -0.533 1.00 21.25 H new ATOM 0 HB2 LEU A 12 0.606 0.774 -2.450 1.00 1.20 H new ATOM 0 HB3 LEU A 12 -0.864 1.654 -2.819 1.00 1.20 H new ATOM 0 HG LEU A 12 1.822 2.935 -2.242 1.00 71.21 H new ATOM 0 HD11 LEU A 12 1.865 3.428 -4.655 1.00 42.50 H new ATOM 0 HD12 LEU A 12 1.855 1.677 -4.339 1.00 42.50 H new ATOM 0 HD13 LEU A 12 0.365 2.494 -4.867 1.00 42.50 H new ATOM 0 HD21 LEU A 12 0.752 4.985 -3.097 1.00 52.53 H new ATOM 0 HD22 LEU A 12 -0.791 4.110 -3.250 1.00 52.53 H new ATOM 0 HD23 LEU A 12 -0.070 4.369 -1.643 1.00 52.53 H new ATOM 176 N CYS A 13 -2.590 1.249 -0.353 1.00 43.24 N ATOM 177 CA CYS A 13 -3.725 0.391 -0.037 1.00 52.44 C ATOM 178 C CYS A 13 -4.958 0.804 -0.835 1.00 15.42 C ATOM 179 O CYS A 13 -5.182 1.988 -1.082 1.00 51.11 O ATOM 180 CB CYS A 13 -4.032 0.445 1.461 1.00 50.32 C ATOM 181 SG CYS A 13 -3.009 -0.675 2.470 1.00 61.04 S ATOM 0 H CYS A 13 -2.832 2.228 -0.505 1.00 43.24 H new ATOM 0 HA CYS A 13 -3.462 -0.631 -0.310 1.00 52.44 H new ATOM 0 HB2 CYS A 13 -3.890 1.467 1.814 1.00 50.32 H new ATOM 0 HB3 CYS A 13 -5.082 0.198 1.615 1.00 50.32 H new ATOM 186 N ALA A 14 -5.753 -0.183 -1.236 1.00 73.52 N ATOM 187 CA ALA A 14 -6.966 0.078 -2.003 1.00 3.23 C ATOM 188 C ALA A 14 -8.199 0.059 -1.107 1.00 64.41 C ATOM 189 O ALA A 14 -8.185 -0.487 -0.004 1.00 60.43 O ATOM 190 CB ALA A 14 -7.110 -0.941 -3.124 1.00 44.13 C ATOM 0 H ALA A 14 -5.579 -1.169 -1.043 1.00 73.52 H new ATOM 0 HA ALA A 14 -6.883 1.074 -2.439 1.00 3.23 H new ATOM 0 HB1 ALA A 14 -8.019 -0.735 -3.689 1.00 44.13 H new ATOM 0 HB2 ALA A 14 -6.248 -0.876 -3.788 1.00 44.13 H new ATOM 0 HB3 ALA A 14 -7.166 -1.943 -2.700 1.00 44.13 H new ATOM 196 N PRO A 15 -9.291 0.669 -1.589 1.00 21.23 N ATOM 197 CA PRO A 15 -10.553 0.737 -0.846 1.00 14.00 C ATOM 198 C PRO A 15 -11.238 -0.622 -0.744 1.00 23.31 C ATOM 199 O PRO A 15 -12.129 -0.818 0.083 1.00 22.51 O ATOM 200 CB PRO A 15 -11.403 1.702 -1.676 1.00 5.15 C ATOM 201 CG PRO A 15 -10.851 1.601 -3.056 1.00 31.11 C ATOM 202 CD PRO A 15 -9.379 1.341 -2.896 1.00 4.14 C ATOM 0 HA PRO A 15 -10.402 1.059 0.184 1.00 14.00 H new ATOM 0 HB2 PRO A 15 -12.457 1.425 -1.650 1.00 5.15 H new ATOM 0 HB3 PRO A 15 -11.332 2.721 -1.295 1.00 5.15 H new ATOM 0 HG2 PRO A 15 -11.332 0.795 -3.610 1.00 31.11 H new ATOM 0 HG3 PRO A 15 -11.026 2.520 -3.615 1.00 31.11 H new ATOM 0 HD2 PRO A 15 -8.993 0.712 -3.698 1.00 4.14 H new ATOM 0 HD3 PRO A 15 -8.804 2.267 -2.911 1.00 4.14 H new ATOM 210 N ASP A 16 -10.817 -1.557 -1.588 1.00 62.12 N ATOM 211 CA ASP A 16 -11.389 -2.898 -1.591 1.00 43.53 C ATOM 212 C ASP A 16 -11.102 -3.614 -0.276 1.00 63.04 C ATOM 213 O ASP A 16 -11.824 -4.534 0.112 1.00 24.31 O ATOM 214 CB ASP A 16 -10.831 -3.710 -2.761 1.00 75.01 C ATOM 215 CG ASP A 16 -11.710 -4.894 -3.115 1.00 32.00 C ATOM 216 OD1 ASP A 16 -12.649 -5.186 -2.345 1.00 34.23 O ATOM 217 OD2 ASP A 16 -11.459 -5.529 -4.161 1.00 43.33 O ATOM 0 H ASP A 16 -10.081 -1.411 -2.279 1.00 62.12 H new ATOM 0 HA ASP A 16 -12.469 -2.806 -1.705 1.00 43.53 H new ATOM 0 HB2 ASP A 16 -10.729 -3.063 -3.633 1.00 75.01 H new ATOM 0 HB3 ASP A 16 -9.832 -4.065 -2.509 1.00 75.01 H new TER 222 ASP A 16