USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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+ 154:sc= -0.0643 (180deg=-0.477) USER MOD Single : A 4 THR OG1 : rot 110:sc= 0.774 USER MOD Single : A 5 LYS NZ :NH3+ 173:sc=-0.00519 (180deg=-0.0654) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0492 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.778 -1.133 4.124 1.00 0.00 N ATOM 2 CA GLY A 1 -7.041 -1.965 5.030 1.00 0.00 C ATOM 3 C GLY A 1 -6.088 -2.826 4.267 1.00 0.00 C ATOM 4 O GLY A 1 -6.228 -4.057 4.241 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.692 -0.880 4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.496 -1.347 5.743 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.726 -2.587 5.606 1.00 0.00 H new ATOM 8 N ARG A 2 -5.138 -2.197 3.619 1.00 0.00 N ATOM 9 CA ARG A 2 -4.203 -2.892 2.778 1.00 0.00 C ATOM 10 C ARG A 2 -2.965 -2.039 2.600 1.00 0.00 C ATOM 11 O ARG A 2 -3.064 -0.882 2.182 1.00 0.00 O ATOM 12 CB ARG A 2 -4.850 -3.147 1.414 1.00 0.00 C ATOM 13 CG ARG A 2 -4.082 -4.071 0.490 1.00 0.00 C ATOM 14 CD ARG A 2 -4.824 -4.263 -0.827 1.00 0.00 C ATOM 15 NE ARG A 2 -6.224 -4.696 -0.619 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.767 -5.843 -1.079 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.037 -6.714 -1.768 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.042 -6.109 -0.851 1.00 0.00 N ATOM 0 H ARG A 2 -4.994 -1.188 3.662 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.927 -3.842 3.235 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.843 -3.566 1.575 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.986 -2.190 0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.092 -3.658 0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.936 -5.037 0.974 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.814 -3.329 -1.388 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.302 -5.004 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.830 -4.075 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.053 -6.520 -1.955 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.460 -7.577 -2.110 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.615 -5.447 -0.328 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.452 -6.976 -1.199 1.00 0.00 H new ATOM 32 N CYS A 3 -1.826 -2.579 2.943 1.00 0.00 N ATOM 33 CA CYS A 3 -0.572 -1.885 2.745 1.00 0.00 C ATOM 34 C CYS A 3 0.159 -2.539 1.604 1.00 0.00 C ATOM 35 O CYS A 3 0.237 -3.778 1.540 1.00 0.00 O ATOM 36 CB CYS A 3 0.286 -1.893 4.016 1.00 0.00 C ATOM 37 SG CYS A 3 -0.472 -1.041 5.441 1.00 0.00 S ATOM 0 H CYS A 3 -1.736 -3.504 3.364 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.775 -0.840 2.509 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.493 -2.926 4.294 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.245 -1.424 3.796 1.00 0.00 H new ATOM 42 N THR A 4 0.658 -1.744 0.696 1.00 0.00 N ATOM 43 CA THR A 4 1.316 -2.255 -0.468 1.00 0.00 C ATOM 44 C THR A 4 2.680 -2.835 -0.141 1.00 0.00 C ATOM 45 O THR A 4 3.461 -2.258 0.633 1.00 0.00 O ATOM 46 CB THR A 4 1.444 -1.177 -1.566 1.00 0.00 C ATOM 47 OG1 THR A 4 2.149 -0.041 -1.060 1.00 0.00 O ATOM 48 CG2 THR A 4 0.074 -0.743 -2.047 1.00 0.00 C ATOM 0 H THR A 4 0.618 -0.726 0.745 1.00 0.00 H new ATOM 0 HA THR A 4 0.690 -3.062 -0.849 1.00 0.00 H new ATOM 0 HB THR A 4 1.996 -1.605 -2.402 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.032 0.011 -1.482 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.184 0.017 -2.821 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.457 -1.603 -2.456 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.491 -0.331 -1.211 1.00 0.00 H new ATOM 56 N LYS A 5 2.942 -3.986 -0.701 1.00 0.00 N ATOM 57 CA LYS A 5 4.220 -4.635 -0.573 1.00 0.00 C ATOM 58 C LYS A 5 5.199 -4.010 -1.547 1.00 0.00 C ATOM 59 O LYS A 5 6.407 -4.057 -1.349 1.00 0.00 O ATOM 60 CB LYS A 5 4.088 -6.146 -0.797 1.00 0.00 C ATOM 61 CG LYS A 5 3.305 -6.531 -2.044 1.00 0.00 C ATOM 62 CD LYS A 5 3.244 -8.030 -2.218 1.00 0.00 C ATOM 63 CE LYS A 5 2.300 -8.427 -3.340 1.00 0.00 C ATOM 64 NZ LYS A 5 2.676 -7.846 -4.635 1.00 0.00 N ATOM 0 H LYS A 5 2.268 -4.504 -1.264 1.00 0.00 H new ATOM 0 HA LYS A 5 4.599 -4.494 0.439 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.086 -6.580 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.603 -6.589 0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.294 -6.130 -1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.770 -6.080 -2.921 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.242 -8.413 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.917 -8.492 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.283 -9.513 -3.426 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.288 -8.111 -3.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.071 -8.243 -5.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.553 -6.814 -4.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.671 -8.069 -4.840 1.00 0.00 H new ATOM 78 N SER A 6 4.667 -3.415 -2.585 1.00 0.00 N ATOM 79 CA SER A 6 5.457 -2.718 -3.533 1.00 0.00 C ATOM 80 C SER A 6 5.743 -1.307 -3.023 1.00 0.00 C ATOM 81 O SER A 6 4.842 -0.628 -2.489 1.00 0.00 O ATOM 82 CB SER A 6 4.740 -2.711 -4.881 1.00 0.00 C ATOM 83 OG SER A 6 3.365 -2.355 -4.730 1.00 0.00 O ATOM 0 H SER A 6 3.667 -3.408 -2.785 1.00 0.00 H new ATOM 0 HA SER A 6 6.416 -3.217 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.230 -2.006 -5.553 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.815 -3.696 -5.342 1.00 0.00 H new ATOM 0 HG SER A 6 2.929 -2.356 -5.607 1.00 0.00 H new ATOM 89 N ILE A 7 6.988 -0.898 -3.143 1.00 0.00 N ATOM 90 CA ILE A 7 7.447 0.414 -2.701 1.00 0.00 C ATOM 91 C ILE A 7 6.872 1.503 -3.635 1.00 0.00 C ATOM 92 O ILE A 7 6.853 1.313 -4.859 1.00 0.00 O ATOM 93 CB ILE A 7 9.014 0.464 -2.722 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.620 -0.623 -1.811 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.565 1.840 -2.352 1.00 0.00 C ATOM 96 CD1 ILE A 7 9.229 -0.522 -0.349 1.00 0.00 C ATOM 0 H ILE A 7 7.725 -1.471 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 7 7.101 0.594 -1.683 1.00 0.00 H new ATOM 0 HB ILE A 7 9.313 0.265 -3.751 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.318 -1.601 -2.186 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.706 -0.575 -1.886 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.654 1.816 -2.383 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.198 2.582 -3.061 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.236 2.105 -1.347 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.703 -1.328 0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.556 0.438 0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.146 -0.604 -0.256 1.00 0.00 H new ATOM 108 N PRO A 8 6.387 2.649 -3.094 1.00 0.00 N ATOM 109 CA PRO A 8 6.365 2.928 -1.649 1.00 0.00 C ATOM 110 C PRO A 8 5.194 2.226 -0.940 1.00 0.00 C ATOM 111 O PRO A 8 4.112 2.079 -1.529 1.00 0.00 O ATOM 112 CB PRO A 8 6.189 4.450 -1.595 1.00 0.00 C ATOM 113 CG PRO A 8 5.437 4.793 -2.836 1.00 0.00 C ATOM 114 CD PRO A 8 5.828 3.773 -3.875 1.00 0.00 C ATOM 0 HA PRO A 8 7.261 2.567 -1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.640 4.753 -0.704 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.153 4.958 -1.564 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.362 4.770 -2.656 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.682 5.801 -3.171 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.968 3.458 -4.466 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.562 4.177 -4.572 1.00 0.00 H new ATOM 122 N PRO A 9 5.394 1.758 0.309 1.00 0.00 N ATOM 123 CA PRO A 9 4.348 1.084 1.071 1.00 0.00 C ATOM 124 C PRO A 9 3.231 2.046 1.466 1.00 0.00 C ATOM 125 O PRO A 9 3.385 2.872 2.375 1.00 0.00 O ATOM 126 CB PRO A 9 5.064 0.557 2.324 1.00 0.00 C ATOM 127 CG PRO A 9 6.518 0.714 2.050 1.00 0.00 C ATOM 128 CD PRO A 9 6.643 1.850 1.084 1.00 0.00 C ATOM 0 HA PRO A 9 3.873 0.294 0.489 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.769 1.120 3.210 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.811 -0.487 2.510 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.066 0.923 2.969 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.936 -0.201 1.630 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.732 2.808 1.596 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.522 1.745 0.448 1.00 0.00 H new ATOM 136 N ARG A 10 2.142 1.970 0.756 1.00 0.00 N ATOM 137 CA ARG A 10 1.005 2.805 0.984 1.00 0.00 C ATOM 138 C ARG A 10 -0.086 1.974 1.591 1.00 0.00 C ATOM 139 O ARG A 10 -0.310 0.844 1.164 1.00 0.00 O ATOM 140 CB ARG A 10 0.516 3.419 -0.324 1.00 0.00 C ATOM 141 CG ARG A 10 1.577 4.203 -1.071 1.00 0.00 C ATOM 142 CD ARG A 10 1.001 4.878 -2.294 1.00 0.00 C ATOM 143 NE ARG A 10 0.035 5.919 -1.931 1.00 0.00 N ATOM 144 CZ ARG A 10 -0.728 6.604 -2.785 1.00 0.00 C ATOM 145 NH1 ARG A 10 -0.697 6.332 -4.090 1.00 0.00 N ATOM 146 NH2 ARG A 10 -1.531 7.555 -2.328 1.00 0.00 N ATOM 0 H ARG A 10 2.020 1.311 -0.013 1.00 0.00 H new ATOM 0 HA ARG A 10 1.283 3.615 1.658 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.144 2.624 -0.970 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.326 4.078 -0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.011 4.953 -0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.385 3.534 -1.368 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.807 5.318 -2.881 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.515 4.134 -2.926 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.062 6.139 -0.940 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.087 5.595 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.284 6.861 -4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.563 7.759 -1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.117 8.082 -2.975 1.00 0.00 H new ATOM 160 N CYS A 11 -0.731 2.493 2.583 1.00 0.00 N ATOM 161 CA CYS A 11 -1.796 1.787 3.225 1.00 0.00 C ATOM 162 C CYS A 11 -3.092 2.490 2.905 1.00 0.00 C ATOM 163 O CYS A 11 -3.282 3.648 3.259 1.00 0.00 O ATOM 164 CB CYS A 11 -1.539 1.724 4.728 1.00 0.00 C ATOM 165 SG CYS A 11 0.040 0.912 5.176 1.00 0.00 S ATOM 0 H CYS A 11 -0.537 3.416 2.972 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.857 0.761 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.542 2.737 5.130 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.360 1.189 5.205 1.00 0.00 H new ATOM 170 N PHE A 12 -3.963 1.810 2.223 1.00 0.00 N ATOM 171 CA PHE A 12 -5.198 2.406 1.766 1.00 0.00 C ATOM 172 C PHE A 12 -6.326 2.177 2.773 1.00 0.00 C ATOM 173 O PHE A 12 -6.247 1.247 3.583 1.00 0.00 O ATOM 174 CB PHE A 12 -5.543 1.879 0.364 1.00 0.00 C ATOM 175 CG PHE A 12 -4.505 2.238 -0.667 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.319 3.561 -1.050 1.00 0.00 C ATOM 177 CD2 PHE A 12 -3.714 1.263 -1.249 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.366 3.899 -1.989 1.00 0.00 C ATOM 179 CE2 PHE A 12 -2.760 1.596 -2.190 1.00 0.00 C ATOM 180 CZ PHE A 12 -2.584 2.915 -2.560 1.00 0.00 C ATOM 0 H PHE A 12 -3.846 0.830 1.965 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.070 3.486 1.691 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.649 0.795 0.404 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.508 2.282 0.057 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.928 4.335 -0.607 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.844 0.230 -0.964 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.232 4.931 -2.277 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.151 0.824 -2.637 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.836 3.176 -3.294 1.00 0.00 H new ATOM 190 N PRO A 13 -7.391 3.033 2.755 1.00 0.00 N ATOM 191 CA PRO A 13 -8.528 2.963 3.712 1.00 0.00 C ATOM 192 C PRO A 13 -9.260 1.615 3.739 1.00 0.00 C ATOM 193 O PRO A 13 -10.050 1.349 4.649 1.00 0.00 O ATOM 194 CB PRO A 13 -9.483 4.071 3.232 1.00 0.00 C ATOM 195 CG PRO A 13 -9.048 4.373 1.843 1.00 0.00 C ATOM 196 CD PRO A 13 -7.567 4.174 1.832 1.00 0.00 C ATOM 0 HA PRO A 13 -8.165 3.085 4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.520 3.737 3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.416 4.954 3.868 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.537 3.713 1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.308 5.394 1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.195 3.949 0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.036 5.061 2.177 1.00 0.00 H new ATOM 204 N ASP A 14 -8.991 0.764 2.770 1.00 0.00 N ATOM 205 CA ASP A 14 -9.632 -0.540 2.708 1.00 0.00 C ATOM 206 C ASP A 14 -8.965 -1.495 3.689 1.00 0.00 C ATOM 207 O ASP A 14 -9.537 -2.515 4.065 1.00 0.00 O ATOM 208 CB ASP A 14 -9.570 -1.127 1.290 1.00 0.00 C ATOM 209 CG ASP A 14 -8.194 -1.632 0.883 1.00 0.00 C ATOM 210 OD1 ASP A 14 -7.302 -0.808 0.620 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.010 -2.882 0.786 1.00 0.00 O ATOM 0 H ASP A 14 -8.333 0.949 2.013 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.680 -0.412 2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.282 -1.949 1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.890 -0.365 0.579 1.00 0.00 H new