USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 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= -0.113 (180deg=-0.113) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -9.834 -3.559 -0.357 1.00 51.52 N ATOM 2 CA GLY A 1 -9.355 -4.345 0.765 1.00 61.04 C ATOM 3 C GLY A 1 -7.975 -4.924 0.522 1.00 64.01 C ATOM 4 O GLY A 1 -7.532 -5.815 1.247 1.00 42.21 O ATOM 0 H2 GLY A 1 -10.780 -3.186 -0.141 1.00 51.52 H new ATOM 0 HA2 GLY A 1 -9.331 -3.720 1.658 1.00 61.04 H new ATOM 0 HA3 GLY A 1 -10.056 -5.156 0.962 1.00 61.04 H new ATOM 8 N ILE A 2 -7.295 -4.417 -0.501 1.00 4.40 N ATOM 9 CA ILE A 2 -5.958 -4.890 -0.838 1.00 63.40 C ATOM 10 C ILE A 2 -4.888 -3.948 -0.294 1.00 34.44 C ATOM 11 O ILE A 2 -4.960 -2.733 -0.485 1.00 74.32 O ATOM 12 CB ILE A 2 -5.777 -5.030 -2.360 1.00 11.15 C ATOM 13 CG1 ILE A 2 -6.870 -5.927 -2.945 1.00 12.52 C ATOM 14 CG2 ILE A 2 -4.398 -5.586 -2.682 1.00 50.24 C ATOM 15 CD1 ILE A 2 -6.887 -7.320 -2.356 1.00 14.22 C ATOM 0 H ILE A 2 -7.648 -3.679 -1.110 1.00 4.40 H new ATOM 0 HA ILE A 2 -5.845 -5.871 -0.376 1.00 63.40 H new ATOM 0 HB ILE A 2 -5.863 -4.042 -2.813 1.00 11.15 H new ATOM 0 HG12 ILE A 2 -7.840 -5.459 -2.779 1.00 12.52 H new ATOM 0 HG13 ILE A 2 -6.731 -5.999 -4.024 1.00 12.52 H new ATOM 0 HG21 ILE A 2 -4.286 -5.679 -3.762 1.00 50.24 H new ATOM 0 HG22 ILE A 2 -3.634 -4.912 -2.295 1.00 50.24 H new ATOM 0 HG23 ILE A 2 -4.284 -6.567 -2.220 1.00 50.24 H new ATOM 0 HD11 ILE A 2 -7.686 -7.900 -2.817 1.00 14.22 H new ATOM 0 HD12 ILE A 2 -5.930 -7.807 -2.545 1.00 14.22 H new ATOM 0 HD13 ILE A 2 -7.057 -7.258 -1.281 1.00 14.22 H new ATOM 27 N CYS A 3 -3.896 -4.516 0.381 1.00 64.10 N ATOM 28 CA CYS A 3 -2.810 -3.728 0.952 1.00 45.30 C ATOM 29 C CYS A 3 -1.455 -4.334 0.599 1.00 51.30 C ATOM 30 O CYS A 3 -1.173 -5.487 0.927 1.00 53.04 O ATOM 31 CB CYS A 3 -2.960 -3.639 2.472 1.00 2.11 C ATOM 32 SG CYS A 3 -4.026 -2.274 3.035 1.00 20.35 S ATOM 0 H CYS A 3 -3.821 -5.520 0.547 1.00 64.10 H new ATOM 0 HA CYS A 3 -2.862 -2.725 0.529 1.00 45.30 H new ATOM 0 HB2 CYS A 3 -3.367 -4.580 2.842 1.00 2.11 H new ATOM 0 HB3 CYS A 3 -1.972 -3.522 2.918 1.00 2.11 H new ATOM 37 N PHE A 4 -0.618 -3.549 -0.072 1.00 50.30 N ATOM 38 CA PHE A 4 0.708 -4.007 -0.471 1.00 74.44 C ATOM 39 C PHE A 4 1.756 -2.929 -0.215 1.00 24.41 C ATOM 40 O PHE A 4 1.460 -1.735 -0.259 1.00 32.24 O ATOM 41 CB PHE A 4 0.711 -4.397 -1.951 1.00 43.34 C ATOM 42 CG PHE A 4 0.299 -3.281 -2.866 1.00 34.53 C ATOM 43 CD1 PHE A 4 -1.042 -2.992 -3.067 1.00 11.32 C ATOM 44 CD2 PHE A 4 1.250 -2.518 -3.524 1.00 52.12 C ATOM 45 CE1 PHE A 4 -1.425 -1.965 -3.910 1.00 53.35 C ATOM 46 CE2 PHE A 4 0.873 -1.490 -4.368 1.00 70.32 C ATOM 47 CZ PHE A 4 -0.466 -1.212 -4.560 1.00 52.24 C ATOM 0 H PHE A 4 -0.835 -2.592 -0.351 1.00 50.30 H new ATOM 0 HA PHE A 4 0.959 -4.882 0.129 1.00 74.44 H new ATOM 0 HB2 PHE A 4 1.710 -4.733 -2.228 1.00 43.34 H new ATOM 0 HB3 PHE A 4 0.039 -5.243 -2.097 1.00 43.34 H new ATOM 0 HD1 PHE A 4 -1.796 -3.576 -2.559 1.00 11.32 H new ATOM 0 HD2 PHE A 4 2.299 -2.729 -3.376 1.00 52.12 H new ATOM 0 HE1 PHE A 4 -2.473 -1.752 -4.060 1.00 53.35 H new ATOM 0 HE2 PHE A 4 1.625 -0.905 -4.877 1.00 70.32 H new ATOM 0 HZ PHE A 4 -0.763 -0.408 -5.217 1.00 52.24 H new ATOM 57 N LYS A 5 2.984 -3.359 0.055 1.00 63.13 N ATOM 58 CA LYS A 5 4.079 -2.433 0.318 1.00 24.34 C ATOM 59 C LYS A 5 4.923 -2.218 -0.933 1.00 42.23 C ATOM 60 O LYS A 5 5.597 -3.136 -1.404 1.00 24.31 O ATOM 61 CB LYS A 5 4.957 -2.959 1.455 1.00 64.20 C ATOM 62 CG LYS A 5 4.179 -3.317 2.710 1.00 33.01 C ATOM 63 CD LYS A 5 5.106 -3.627 3.873 1.00 12.32 C ATOM 64 CE LYS A 5 5.486 -5.100 3.905 1.00 32.22 C ATOM 65 NZ LYS A 5 6.832 -5.311 4.505 1.00 50.51 N ATOM 0 H LYS A 5 3.246 -4.344 0.097 1.00 63.13 H new ATOM 0 HA LYS A 5 3.649 -1.476 0.613 1.00 24.34 H new ATOM 0 HB2 LYS A 5 5.496 -3.841 1.108 1.00 64.20 H new ATOM 0 HB3 LYS A 5 5.704 -2.206 1.704 1.00 64.20 H new ATOM 0 HG2 LYS A 5 3.521 -2.491 2.979 1.00 33.01 H new ATOM 0 HG3 LYS A 5 3.543 -4.180 2.511 1.00 33.01 H new ATOM 0 HD2 LYS A 5 6.007 -3.019 3.793 1.00 12.32 H new ATOM 0 HD3 LYS A 5 4.620 -3.355 4.810 1.00 12.32 H new ATOM 0 HE2 LYS A 5 4.742 -5.655 4.477 1.00 32.22 H new ATOM 0 HE3 LYS A 5 5.473 -5.501 2.891 1.00 32.22 H new ATOM 0 HZ1 LYS A 5 7.055 -6.327 4.509 1.00 50.51 H new ATOM 0 HZ2 LYS A 5 7.545 -4.802 3.945 1.00 50.51 H new ATOM 0 HZ3 LYS A 5 6.837 -4.952 5.481 1.00 50.51 H new ATOM 79 N ASP A 6 4.885 -1.003 -1.467 1.00 33.14 N ATOM 80 CA ASP A 6 5.649 -0.668 -2.663 1.00 33.44 C ATOM 81 C ASP A 6 7.135 -0.938 -2.451 1.00 11.21 C ATOM 82 O ASP A 6 7.618 -1.038 -1.324 1.00 22.01 O ATOM 83 CB ASP A 6 5.432 0.800 -3.038 1.00 41.42 C ATOM 84 CG ASP A 6 4.254 0.990 -3.973 1.00 21.40 C ATOM 85 OD1 ASP A 6 3.160 0.474 -3.662 1.00 24.12 O ATOM 86 OD2 ASP A 6 4.425 1.657 -5.014 1.00 12.53 O ATOM 0 H ASP A 6 4.333 -0.233 -1.090 1.00 33.14 H new ATOM 0 HA ASP A 6 5.296 -1.299 -3.479 1.00 33.44 H new ATOM 0 HB2 ASP A 6 5.271 1.384 -2.132 1.00 41.42 H new ATOM 0 HB3 ASP A 6 6.334 1.188 -3.511 1.00 41.42 H new ATOM 91 N PRO A 7 7.879 -1.059 -3.561 1.00 74.01 N ATOM 92 CA PRO A 7 9.321 -1.320 -3.523 1.00 13.40 C ATOM 93 C PRO A 7 10.112 -0.124 -3.006 1.00 1.11 C ATOM 94 O PRO A 7 11.271 -0.257 -2.612 1.00 53.50 O ATOM 95 CB PRO A 7 9.669 -1.600 -4.988 1.00 64.02 C ATOM 96 CG PRO A 7 8.621 -0.886 -5.769 1.00 75.24 C ATOM 97 CD PRO A 7 7.368 -0.951 -4.938 1.00 1.53 C ATOM 0 HA PRO A 7 9.570 -2.139 -2.848 1.00 13.40 H new ATOM 0 HB2 PRO A 7 10.665 -1.234 -5.235 1.00 64.02 H new ATOM 0 HB3 PRO A 7 9.661 -2.669 -5.200 1.00 64.02 H new ATOM 0 HG2 PRO A 7 8.911 0.148 -5.957 1.00 75.24 H new ATOM 0 HG3 PRO A 7 8.470 -1.357 -6.740 1.00 75.24 H new ATOM 0 HD2 PRO A 7 6.752 -0.062 -5.070 1.00 1.53 H new ATOM 0 HD3 PRO A 7 6.751 -1.809 -5.207 1.00 1.53 H new ATOM 105 N PHE A 8 9.480 1.045 -3.009 1.00 14.21 N ATOM 106 CA PHE A 8 10.127 2.264 -2.540 1.00 20.44 C ATOM 107 C PHE A 8 10.146 2.319 -1.015 1.00 1.41 C ATOM 108 O PHE A 8 10.963 3.018 -0.419 1.00 2.40 O ATOM 109 CB PHE A 8 9.406 3.495 -3.096 1.00 74.31 C ATOM 110 CG PHE A 8 9.462 3.597 -4.593 1.00 14.33 C ATOM 111 CD1 PHE A 8 10.673 3.770 -5.244 1.00 14.43 C ATOM 112 CD2 PHE A 8 8.304 3.519 -5.350 1.00 33.02 C ATOM 113 CE1 PHE A 8 10.727 3.864 -6.622 1.00 21.32 C ATOM 114 CE2 PHE A 8 8.352 3.613 -6.729 1.00 61.12 C ATOM 115 CZ PHE A 8 9.565 3.785 -7.366 1.00 65.15 C ATOM 0 H PHE A 8 8.521 1.174 -3.331 1.00 14.21 H new ATOM 0 HA PHE A 8 11.156 2.260 -2.899 1.00 20.44 H new ATOM 0 HB2 PHE A 8 8.363 3.469 -2.780 1.00 74.31 H new ATOM 0 HB3 PHE A 8 9.848 4.392 -2.662 1.00 74.31 H new ATOM 0 HD1 PHE A 8 11.585 3.832 -4.668 1.00 14.43 H new ATOM 0 HD2 PHE A 8 7.353 3.383 -4.857 1.00 33.02 H new ATOM 0 HE1 PHE A 8 11.677 3.999 -7.117 1.00 21.32 H new ATOM 0 HE2 PHE A 8 7.442 3.552 -7.307 1.00 61.12 H new ATOM 0 HZ PHE A 8 9.606 3.858 -8.443 1.00 65.15 H new ATOM 125 N GLY A 9 9.239 1.574 -0.391 1.00 14.35 N ATOM 126 CA GLY A 9 9.168 1.551 1.058 1.00 32.34 C ATOM 127 C GLY A 9 7.865 2.120 1.584 1.00 33.01 C ATOM 128 O GLY A 9 7.438 1.790 2.691 1.00 20.13 O ATOM 0 H GLY A 9 8.552 0.986 -0.863 1.00 14.35 H new ATOM 0 HA2 GLY A 9 9.280 0.525 1.408 1.00 32.34 H new ATOM 0 HA3 GLY A 9 10.002 2.121 1.469 1.00 32.34 H new ATOM 132 N SER A 10 7.231 2.977 0.789 1.00 43.52 N ATOM 133 CA SER A 10 5.972 3.597 1.184 1.00 2.14 C ATOM 134 C SER A 10 4.847 2.567 1.217 1.00 23.43 C ATOM 135 O SER A 10 4.925 1.523 0.570 1.00 40.34 O ATOM 136 CB SER A 10 5.614 4.730 0.221 1.00 14.35 C ATOM 137 OG SER A 10 4.843 5.727 0.869 1.00 52.03 O ATOM 0 H SER A 10 7.569 3.257 -0.132 1.00 43.52 H new ATOM 0 HA SER A 10 6.095 4.007 2.186 1.00 2.14 H new ATOM 0 HB2 SER A 10 6.526 5.174 -0.178 1.00 14.35 H new ATOM 0 HB3 SER A 10 5.057 4.329 -0.626 1.00 14.35 H new ATOM 0 HG SER A 10 4.629 6.440 0.232 1.00 52.03 H new ATOM 143 N THR A 11 3.798 2.870 1.977 1.00 4.05 N ATOM 144 CA THR A 11 2.657 1.973 2.097 1.00 53.53 C ATOM 145 C THR A 11 1.475 2.473 1.276 1.00 34.15 C ATOM 146 O THR A 11 1.169 3.667 1.271 1.00 51.20 O ATOM 147 CB THR A 11 2.217 1.816 3.566 1.00 11.35 C ATOM 148 OG1 THR A 11 1.088 0.941 3.648 1.00 14.02 O ATOM 149 CG2 THR A 11 1.864 3.166 4.172 1.00 14.33 C ATOM 0 H THR A 11 3.716 3.731 2.518 1.00 4.05 H new ATOM 0 HA THR A 11 2.977 1.003 1.715 1.00 53.53 H new ATOM 0 HB THR A 11 3.048 1.389 4.128 1.00 11.35 H new ATOM 0 HG1 THR A 11 0.816 0.845 4.585 1.00 14.02 H new ATOM 0 HG21 THR A 11 1.556 3.030 5.209 1.00 14.33 H new ATOM 0 HG22 THR A 11 2.735 3.821 4.135 1.00 14.33 H new ATOM 0 HG23 THR A 11 1.047 3.616 3.607 1.00 14.33 H new ATOM 157 N LEU A 12 0.812 1.555 0.581 1.00 51.00 N ATOM 158 CA LEU A 12 -0.340 1.904 -0.246 1.00 43.35 C ATOM 159 C LEU A 12 -1.469 0.897 -0.057 1.00 33.32 C ATOM 160 O LEU A 12 -1.236 -0.310 0.010 1.00 44.52 O ATOM 161 CB LEU A 12 0.066 1.964 -1.719 1.00 11.12 C ATOM 162 CG LEU A 12 0.592 3.311 -2.217 1.00 75.15 C ATOM 163 CD1 LEU A 12 1.104 3.189 -3.643 1.00 23.23 C ATOM 164 CD2 LEU A 12 -0.494 4.374 -2.126 1.00 0.21 C ATOM 0 H LEU A 12 1.052 0.564 0.573 1.00 51.00 H new ATOM 0 HA LEU A 12 -0.698 2.885 0.065 1.00 43.35 H new ATOM 0 HB2 LEU A 12 0.833 1.210 -1.895 1.00 11.12 H new ATOM 0 HB3 LEU A 12 -0.797 1.688 -2.324 1.00 11.12 H new ATOM 0 HG LEU A 12 1.423 3.614 -1.580 1.00 75.15 H new ATOM 0 HD11 LEU A 12 1.474 4.157 -3.981 1.00 23.23 H new ATOM 0 HD12 LEU A 12 1.913 2.459 -3.678 1.00 23.23 H new ATOM 0 HD13 LEU A 12 0.293 2.864 -4.294 1.00 23.23 H new ATOM 0 HD21 LEU A 12 -0.102 5.326 -2.484 1.00 0.21 H new ATOM 0 HD22 LEU A 12 -1.345 4.078 -2.739 1.00 0.21 H new ATOM 0 HD23 LEU A 12 -0.813 4.480 -1.089 1.00 0.21 H new ATOM 176 N CYS A 13 -2.697 1.401 0.026 1.00 43.30 N ATOM 177 CA CYS A 13 -3.864 0.546 0.204 1.00 62.50 C ATOM 178 C CYS A 13 -4.925 0.849 -0.851 1.00 65.22 C ATOM 179 O CYS A 13 -5.056 1.984 -1.306 1.00 1.43 O ATOM 180 CB CYS A 13 -4.451 0.736 1.604 1.00 34.23 C ATOM 181 SG CYS A 13 -3.636 -0.258 2.893 1.00 42.24 S ATOM 0 H CYS A 13 -2.909 2.397 -0.027 1.00 43.30 H new ATOM 0 HA CYS A 13 -3.547 -0.490 0.088 1.00 62.50 H new ATOM 0 HB2 CYS A 13 -4.382 1.790 1.875 1.00 34.23 H new ATOM 0 HB3 CYS A 13 -5.511 0.481 1.580 1.00 34.23 H new ATOM 186 N ALA A 14 -5.680 -0.176 -1.232 1.00 11.12 N ATOM 187 CA ALA A 14 -6.731 -0.020 -2.230 1.00 14.30 C ATOM 188 C ALA A 14 -8.109 -0.006 -1.578 1.00 71.41 C ATOM 189 O ALA A 14 -8.293 -0.459 -0.448 1.00 33.51 O ATOM 190 CB ALA A 14 -6.646 -1.133 -3.264 1.00 20.31 C ATOM 0 H ALA A 14 -5.584 -1.123 -0.865 1.00 11.12 H new ATOM 0 HA ALA A 14 -6.584 0.938 -2.730 1.00 14.30 H new ATOM 0 HB1 ALA A 14 -7.437 -1.004 -4.003 1.00 20.31 H new ATOM 0 HB2 ALA A 14 -5.676 -1.096 -3.760 1.00 20.31 H new ATOM 0 HB3 ALA A 14 -6.764 -2.098 -2.771 1.00 20.31 H new ATOM 196 N PRO A 15 -9.103 0.528 -2.305 1.00 74.40 N ATOM 197 CA PRO A 15 -10.482 0.614 -1.816 1.00 34.43 C ATOM 198 C PRO A 15 -11.152 -0.752 -1.725 1.00 51.24 C ATOM 199 O PRO A 15 -12.171 -0.912 -1.053 1.00 31.02 O ATOM 200 CB PRO A 15 -11.178 1.481 -2.869 1.00 54.21 C ATOM 201 CG PRO A 15 -10.377 1.285 -4.110 1.00 61.15 C ATOM 202 CD PRO A 15 -8.956 1.088 -3.659 1.00 72.23 C ATOM 0 HA PRO A 15 -10.531 1.022 -0.806 1.00 34.43 H new ATOM 0 HB2 PRO A 15 -12.214 1.173 -3.013 1.00 54.21 H new ATOM 0 HB3 PRO A 15 -11.195 2.529 -2.570 1.00 54.21 H new ATOM 0 HG2 PRO A 15 -10.732 0.420 -4.671 1.00 61.15 H new ATOM 0 HG3 PRO A 15 -10.461 2.149 -4.769 1.00 61.15 H new ATOM 0 HD2 PRO A 15 -8.416 0.409 -4.318 1.00 72.23 H new ATOM 0 HD3 PRO A 15 -8.404 2.028 -3.648 1.00 72.23 H new ATOM 210 N ASP A 16 -10.572 -1.737 -2.403 1.00 31.53 N ATOM 211 CA ASP A 16 -11.112 -3.091 -2.397 1.00 32.33 C ATOM 212 C ASP A 16 -11.008 -3.712 -1.008 1.00 63.30 C ATOM 213 O ASP A 16 -11.761 -4.624 -0.667 1.00 41.35 O ATOM 214 CB ASP A 16 -10.374 -3.962 -3.415 1.00 4.11 C ATOM 215 CG ASP A 16 -11.233 -5.094 -3.940 1.00 13.11 C ATOM 216 OD1 ASP A 16 -12.474 -4.988 -3.850 1.00 33.51 O ATOM 217 OD2 ASP A 16 -10.666 -6.088 -4.441 1.00 41.50 O ATOM 0 H ASP A 16 -9.728 -1.622 -2.964 1.00 31.53 H new ATOM 0 HA ASP A 16 -12.165 -3.036 -2.673 1.00 32.33 H new ATOM 0 HB2 ASP A 16 -10.046 -3.342 -4.249 1.00 4.11 H new ATOM 0 HB3 ASP A 16 -9.477 -4.375 -2.953 1.00 4.11 H new