USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0452 (180deg=-0.0452) USER MOD Single : A 4 THR OG1 : rot 104:sc= 0.919 USER MOD Single : A 5 LYS NZ :NH3+ 170:sc=-0.00302 (180deg=-0.11) USER MOD Single : A 6 SER OG : rot 180:sc= -0.036 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.504 -1.238 4.541 1.00 0.00 N ATOM 2 CA GLY A 1 -6.539 -2.056 5.244 1.00 0.00 C ATOM 3 C GLY A 1 -5.580 -2.707 4.296 1.00 0.00 C ATOM 4 O GLY A 1 -5.142 -3.847 4.506 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.154 -0.801 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.988 -1.441 5.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.059 -2.821 5.820 1.00 0.00 H new ATOM 8 N ARG A 2 -5.236 -1.988 3.265 1.00 0.00 N ATOM 9 CA ARG A 2 -4.394 -2.512 2.226 1.00 0.00 C ATOM 10 C ARG A 2 -3.112 -1.727 2.180 1.00 0.00 C ATOM 11 O ARG A 2 -3.138 -0.545 1.880 1.00 0.00 O ATOM 12 CB ARG A 2 -5.084 -2.324 0.896 1.00 0.00 C ATOM 13 CG ARG A 2 -4.482 -3.093 -0.262 1.00 0.00 C ATOM 14 CD ARG A 2 -4.935 -2.508 -1.595 1.00 0.00 C ATOM 15 NE ARG A 2 -6.312 -1.991 -1.553 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.904 -1.342 -2.557 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.393 -1.387 -3.786 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.017 -0.668 -2.330 1.00 0.00 N ATOM 0 H ARG A 2 -5.531 -1.022 3.121 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.195 -3.566 2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.128 -2.619 1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.076 -1.262 0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.394 -3.063 -0.198 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.776 -4.141 -0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.258 -1.703 -1.882 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.863 -3.275 -2.366 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.850 -2.139 -0.699 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.542 -1.921 -3.965 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.852 -0.888 -4.548 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.418 -0.646 -1.392 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.476 -0.169 -3.092 1.00 0.00 H new ATOM 32 N CYS A 3 -2.026 -2.345 2.492 1.00 0.00 N ATOM 33 CA CYS A 3 -0.748 -1.707 2.361 1.00 0.00 C ATOM 34 C CYS A 3 0.022 -2.439 1.294 1.00 0.00 C ATOM 35 O CYS A 3 0.046 -3.668 1.289 1.00 0.00 O ATOM 36 CB CYS A 3 0.008 -1.699 3.690 1.00 0.00 C ATOM 37 SG CYS A 3 -0.848 -0.797 5.041 1.00 0.00 S ATOM 0 H CYS A 3 -1.991 -3.302 2.844 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.878 -0.663 2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.175 -2.729 4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.989 -1.250 3.534 1.00 0.00 H new ATOM 42 N THR A 4 0.604 -1.706 0.383 1.00 0.00 N ATOM 43 CA THR A 4 1.304 -2.290 -0.729 1.00 0.00 C ATOM 44 C THR A 4 2.604 -2.973 -0.305 1.00 0.00 C ATOM 45 O THR A 4 3.367 -2.451 0.542 1.00 0.00 O ATOM 46 CB THR A 4 1.593 -1.226 -1.818 1.00 0.00 C ATOM 47 OG1 THR A 4 2.288 -0.112 -1.243 1.00 0.00 O ATOM 48 CG2 THR A 4 0.302 -0.741 -2.458 1.00 0.00 C ATOM 0 H THR A 4 0.606 -0.686 0.391 1.00 0.00 H new ATOM 0 HA THR A 4 0.650 -3.058 -1.143 1.00 0.00 H new ATOM 0 HB THR A 4 2.213 -1.687 -2.587 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.235 -0.154 -1.491 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.531 0.005 -3.219 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.214 -1.583 -2.919 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.338 -0.297 -1.695 1.00 0.00 H new ATOM 56 N LYS A 5 2.839 -4.150 -0.863 1.00 0.00 N ATOM 57 CA LYS A 5 4.081 -4.854 -0.652 1.00 0.00 C ATOM 58 C LYS A 5 5.161 -4.205 -1.515 1.00 0.00 C ATOM 59 O LYS A 5 6.366 -4.287 -1.220 1.00 0.00 O ATOM 60 CB LYS A 5 3.930 -6.361 -0.949 1.00 0.00 C ATOM 61 CG LYS A 5 3.463 -6.705 -2.360 1.00 0.00 C ATOM 62 CD LYS A 5 3.288 -8.206 -2.525 1.00 0.00 C ATOM 63 CE LYS A 5 2.800 -8.576 -3.922 1.00 0.00 C ATOM 64 NZ LYS A 5 3.757 -8.182 -4.977 1.00 0.00 N ATOM 0 H LYS A 5 2.177 -4.635 -1.468 1.00 0.00 H new ATOM 0 HA LYS A 5 4.372 -4.780 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.890 -6.847 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.223 -6.786 -0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.520 -6.200 -2.568 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.188 -6.338 -3.087 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.237 -8.705 -2.329 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.577 -8.571 -1.784 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.632 -9.652 -3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.840 -8.094 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.466 -8.601 -5.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.772 -7.146 -5.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.708 -8.522 -4.728 1.00 0.00 H new ATOM 78 N SER A 6 4.709 -3.536 -2.564 1.00 0.00 N ATOM 79 CA SER A 6 5.563 -2.770 -3.412 1.00 0.00 C ATOM 80 C SER A 6 5.862 -1.446 -2.735 1.00 0.00 C ATOM 81 O SER A 6 4.972 -0.838 -2.106 1.00 0.00 O ATOM 82 CB SER A 6 4.903 -2.558 -4.786 1.00 0.00 C ATOM 83 OG SER A 6 3.575 -2.029 -4.661 1.00 0.00 O ATOM 0 H SER A 6 3.727 -3.519 -2.840 1.00 0.00 H new ATOM 0 HA SER A 6 6.499 -3.304 -3.579 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.512 -1.877 -5.381 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.868 -3.506 -5.323 1.00 0.00 H new ATOM 0 HG SER A 6 3.187 -1.905 -5.552 1.00 0.00 H new ATOM 89 N ILE A 7 7.081 -1.015 -2.839 1.00 0.00 N ATOM 90 CA ILE A 7 7.510 0.202 -2.209 1.00 0.00 C ATOM 91 C ILE A 7 7.314 1.385 -3.162 1.00 0.00 C ATOM 92 O ILE A 7 7.449 1.228 -4.377 1.00 0.00 O ATOM 93 CB ILE A 7 8.989 0.111 -1.751 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.912 -0.216 -2.945 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.128 -0.934 -0.645 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.385 -0.227 -2.615 1.00 0.00 C ATOM 0 H ILE A 7 7.811 -1.496 -3.364 1.00 0.00 H new ATOM 0 HA ILE A 7 6.898 0.357 -1.320 1.00 0.00 H new ATOM 0 HB ILE A 7 9.295 1.078 -1.353 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.635 -1.191 -3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.735 0.514 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.169 -0.992 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.506 -0.650 0.204 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.808 -1.906 -1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.957 -0.465 -3.512 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.682 0.754 -2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.581 -0.978 -1.849 1.00 0.00 H new ATOM 108 N PRO A 8 6.971 2.569 -2.648 1.00 0.00 N ATOM 109 CA PRO A 8 6.755 2.809 -1.218 1.00 0.00 C ATOM 110 C PRO A 8 5.401 2.236 -0.746 1.00 0.00 C ATOM 111 O PRO A 8 4.467 2.095 -1.553 1.00 0.00 O ATOM 112 CB PRO A 8 6.764 4.350 -1.107 1.00 0.00 C ATOM 113 CG PRO A 8 7.183 4.843 -2.454 1.00 0.00 C ATOM 114 CD PRO A 8 6.764 3.785 -3.420 1.00 0.00 C ATOM 0 HA PRO A 8 7.509 2.327 -0.595 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.778 4.730 -0.839 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.456 4.684 -0.334 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.708 5.796 -2.687 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.260 5.005 -2.494 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.724 3.901 -3.727 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.367 3.799 -4.328 1.00 0.00 H new ATOM 122 N PRO A 9 5.280 1.873 0.544 1.00 0.00 N ATOM 123 CA PRO A 9 4.064 1.280 1.082 1.00 0.00 C ATOM 124 C PRO A 9 2.908 2.272 1.164 1.00 0.00 C ATOM 125 O PRO A 9 2.954 3.259 1.905 1.00 0.00 O ATOM 126 CB PRO A 9 4.460 0.806 2.492 1.00 0.00 C ATOM 127 CG PRO A 9 5.944 0.915 2.539 1.00 0.00 C ATOM 128 CD PRO A 9 6.305 2.009 1.586 1.00 0.00 C ATOM 0 HA PRO A 9 3.705 0.477 0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.995 1.424 3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.135 -0.219 2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.287 1.147 3.547 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.414 -0.025 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.272 2.989 2.062 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.311 1.883 1.185 1.00 0.00 H new ATOM 136 N ARG A 10 1.909 2.022 0.383 1.00 0.00 N ATOM 137 CA ARG A 10 0.704 2.792 0.387 1.00 0.00 C ATOM 138 C ARG A 10 -0.352 2.048 1.133 1.00 0.00 C ATOM 139 O ARG A 10 -0.651 0.906 0.802 1.00 0.00 O ATOM 140 CB ARG A 10 0.237 3.076 -1.042 1.00 0.00 C ATOM 141 CG ARG A 10 1.001 4.181 -1.729 1.00 0.00 C ATOM 142 CD ARG A 10 0.654 5.519 -1.104 1.00 0.00 C ATOM 143 NE ARG A 10 1.401 6.619 -1.687 1.00 0.00 N ATOM 144 CZ ARG A 10 0.869 7.684 -2.286 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.436 7.719 -2.563 1.00 0.00 N ATOM 146 NH2 ARG A 10 1.653 8.694 -2.644 1.00 0.00 N ATOM 0 H ARG A 10 1.906 1.258 -0.293 1.00 0.00 H new ATOM 0 HA ARG A 10 0.895 3.747 0.877 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.329 2.164 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.821 3.337 -1.022 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.073 3.999 -1.647 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.761 4.194 -2.792 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.413 5.706 -1.224 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.852 5.478 -0.033 1.00 0.00 H new ATOM 0 HE ARG A 10 2.419 6.573 -1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.031 6.928 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.838 8.536 -3.022 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.655 8.652 -2.460 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.253 9.512 -3.103 1.00 0.00 H new ATOM 160 N CYS A 11 -0.877 2.655 2.154 1.00 0.00 N ATOM 161 CA CYS A 11 -1.933 2.060 2.906 1.00 0.00 C ATOM 162 C CYS A 11 -3.238 2.739 2.572 1.00 0.00 C ATOM 163 O CYS A 11 -3.372 3.962 2.669 1.00 0.00 O ATOM 164 CB CYS A 11 -1.644 2.084 4.408 1.00 0.00 C ATOM 165 SG CYS A 11 -0.166 1.118 4.897 1.00 0.00 S ATOM 0 H CYS A 11 -0.585 3.574 2.486 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.009 1.009 2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.511 3.118 4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.512 1.696 4.941 1.00 0.00 H new ATOM 170 N PHE A 12 -4.154 1.960 2.111 1.00 0.00 N ATOM 171 CA PHE A 12 -5.459 2.407 1.731 1.00 0.00 C ATOM 172 C PHE A 12 -6.409 2.135 2.888 1.00 0.00 C ATOM 173 O PHE A 12 -6.182 1.182 3.650 1.00 0.00 O ATOM 174 CB PHE A 12 -5.915 1.641 0.479 1.00 0.00 C ATOM 175 CG PHE A 12 -4.997 1.785 -0.708 1.00 0.00 C ATOM 176 CD1 PHE A 12 -3.908 0.940 -0.871 1.00 0.00 C ATOM 177 CD2 PHE A 12 -5.225 2.755 -1.658 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.071 1.068 -1.954 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.389 2.886 -2.743 1.00 0.00 C ATOM 180 CZ PHE A 12 -3.311 2.042 -2.890 1.00 0.00 C ATOM 0 H PHE A 12 -4.015 0.958 1.982 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.449 3.473 1.503 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.004 0.583 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.909 1.988 0.198 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.716 0.171 -0.137 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.069 3.420 -1.550 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.227 0.404 -2.068 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.579 3.652 -3.480 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.655 2.147 -3.741 1.00 0.00 H new ATOM 190 N PRO A 13 -7.488 2.938 3.037 1.00 0.00 N ATOM 191 CA PRO A 13 -8.471 2.812 4.148 1.00 0.00 C ATOM 192 C PRO A 13 -9.238 1.464 4.201 1.00 0.00 C ATOM 193 O PRO A 13 -10.108 1.269 5.053 1.00 0.00 O ATOM 194 CB PRO A 13 -9.444 3.973 3.904 1.00 0.00 C ATOM 195 CG PRO A 13 -9.268 4.322 2.469 1.00 0.00 C ATOM 196 CD PRO A 13 -7.828 4.076 2.158 1.00 0.00 C ATOM 0 HA PRO A 13 -7.955 2.842 5.108 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.472 3.679 4.116 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.216 4.822 4.548 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.913 3.712 1.837 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.534 5.363 2.285 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.678 3.832 1.106 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.213 4.950 2.373 1.00 0.00 H new ATOM 204 N ASP A 14 -8.934 0.556 3.296 1.00 0.00 N ATOM 205 CA ASP A 14 -9.530 -0.780 3.308 1.00 0.00 C ATOM 206 C ASP A 14 -8.577 -1.771 3.965 1.00 0.00 C ATOM 207 O ASP A 14 -8.814 -2.981 3.971 1.00 0.00 O ATOM 208 CB ASP A 14 -9.928 -1.251 1.891 1.00 0.00 C ATOM 209 CG ASP A 14 -8.781 -1.305 0.910 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.442 -0.262 0.341 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.228 -2.391 0.656 1.00 0.00 O ATOM 0 H ASP A 14 -8.274 0.713 2.535 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.448 -0.730 3.893 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.377 -2.242 1.963 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.694 -0.582 1.500 1.00 0.00 H new