USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 105:sc= 2.06 USER MOD Set 1.2: A 6 SER OG : rot 80:sc= 1.23 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.101 (180deg=-0.101) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.710 -0.993 2.111 1.00 0.00 N ATOM 2 CA GLY A 1 7.065 -0.216 3.151 1.00 0.00 C ATOM 3 C GLY A 1 5.819 0.498 2.663 1.00 0.00 C ATOM 4 O GLY A 1 4.989 0.929 3.464 1.00 0.00 O ATOM 0 H2 GLY A 1 8.555 -1.459 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.801 -0.874 3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.770 0.518 3.540 1.00 0.00 H new ATOM 8 N ARG A 2 5.695 0.642 1.350 1.00 0.00 N ATOM 9 CA ARG A 2 4.547 1.323 0.755 1.00 0.00 C ATOM 10 C ARG A 2 3.258 0.549 1.002 1.00 0.00 C ATOM 11 O ARG A 2 3.272 -0.670 1.145 1.00 0.00 O ATOM 12 CB ARG A 2 4.771 1.531 -0.745 1.00 0.00 C ATOM 13 CG ARG A 2 4.899 2.997 -1.154 1.00 0.00 C ATOM 14 CD ARG A 2 5.769 3.787 -0.182 1.00 0.00 C ATOM 15 NE ARG A 2 7.010 3.088 0.146 1.00 0.00 N ATOM 16 CZ ARG A 2 7.877 3.478 1.075 1.00 0.00 C ATOM 17 NH1 ARG A 2 7.681 4.606 1.756 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.937 2.724 1.329 1.00 0.00 N ATOM 0 H ARG A 2 6.376 0.296 0.673 1.00 0.00 H new ATOM 0 HA ARG A 2 4.447 2.298 1.233 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.675 1.000 -1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.942 1.082 -1.292 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.326 3.058 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.908 3.448 -1.202 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.006 4.758 -0.617 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.208 3.976 0.733 1.00 0.00 H new ATOM 0 HE ARG A 2 7.227 2.239 -0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.859 5.180 1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.353 4.896 2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.080 1.855 0.814 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.610 3.012 2.040 1.00 0.00 H new HETATM 32 N ABA A 3 2.148 1.262 1.065 1.00 0.00 N HETATM 33 CA ABA A 3 0.858 0.637 1.306 1.00 0.00 C HETATM 34 C ABA A 3 -0.248 1.433 0.631 1.00 0.00 C HETATM 35 O ABA A 3 -0.306 2.657 0.757 1.00 0.00 O HETATM 36 CB ABA A 3 0.595 0.542 2.813 1.00 0.00 C HETATM 37 CG ABA A 3 -0.586 -0.335 3.172 1.00 0.00 C HETATM 0 HG3 ABA A 3 -0.410 -1.348 2.810 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.489 0.064 2.710 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.710 -0.353 4.255 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.425 1.544 3.207 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.487 0.154 3.304 1.00 0.00 H new HETATM 0 HA ABA A 3 0.871 -0.368 0.885 1.00 0.00 H new HETATM 0 H ABA A 3 2.205 2.115 0.508 1.00 0.00 H new ATOM 45 N THR A 4 -1.116 0.739 -0.088 1.00 0.00 N ATOM 46 CA THR A 4 -2.218 1.388 -0.777 1.00 0.00 C ATOM 47 C THR A 4 -3.367 1.645 0.190 1.00 0.00 C ATOM 48 O THR A 4 -3.674 0.803 1.034 1.00 0.00 O ATOM 49 CB THR A 4 -2.727 0.543 -1.963 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.137 -0.752 -1.510 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.651 0.394 -3.027 1.00 0.00 C ATOM 0 H THR A 4 -1.078 -0.273 -0.209 1.00 0.00 H new ATOM 0 HA THR A 4 -1.845 2.335 -1.167 1.00 0.00 H new ATOM 0 HB THR A 4 -3.581 1.060 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.116 -0.797 -1.491 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.036 -0.206 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.366 1.379 -3.397 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.779 -0.098 -2.596 1.00 0.00 H new ATOM 59 N LYS A 5 -4.007 2.800 0.063 1.00 0.00 N ATOM 60 CA LYS A 5 -5.133 3.151 0.924 1.00 0.00 C ATOM 61 C LYS A 5 -6.417 2.496 0.421 1.00 0.00 C ATOM 62 O LYS A 5 -7.475 3.122 0.363 1.00 0.00 O ATOM 63 CB LYS A 5 -5.296 4.673 1.003 1.00 0.00 C ATOM 64 CG LYS A 5 -5.392 5.357 -0.353 1.00 0.00 C ATOM 65 CD LYS A 5 -5.618 6.858 -0.210 1.00 0.00 C ATOM 66 CE LYS A 5 -4.476 7.531 0.539 1.00 0.00 C ATOM 67 NZ LYS A 5 -4.676 9.003 0.652 1.00 0.00 N ATOM 0 H LYS A 5 -3.767 3.511 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.929 2.777 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.193 4.903 1.578 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.451 5.091 1.550 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.476 5.178 -0.917 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.209 4.918 -0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.719 7.306 -1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.555 7.036 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.391 7.099 1.536 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.536 7.331 0.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.877 9.423 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.731 9.420 -0.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.560 9.195 1.166 1.00 0.00 H new ATOM 81 N SER A 6 -6.310 1.230 0.057 1.00 0.00 N ATOM 82 CA SER A 6 -7.441 0.473 -0.438 1.00 0.00 C ATOM 83 C SER A 6 -7.954 -0.478 0.637 1.00 0.00 C ATOM 84 O SER A 6 -7.501 -0.434 1.779 1.00 0.00 O ATOM 85 CB SER A 6 -7.022 -0.311 -1.686 1.00 0.00 C ATOM 86 OG SER A 6 -5.841 -1.065 -1.444 1.00 0.00 O ATOM 0 H SER A 6 -5.439 0.701 0.097 1.00 0.00 H new ATOM 0 HA SER A 6 -8.246 1.160 -0.699 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.829 -0.979 -1.987 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.854 0.379 -2.513 1.00 0.00 H new ATOM 0 HG SER A 6 -6.071 -1.887 -0.963 1.00 0.00 H new ATOM 92 N ILE A 7 -8.880 -1.348 0.262 1.00 0.00 N ATOM 93 CA ILE A 7 -9.436 -2.325 1.185 1.00 0.00 C ATOM 94 C ILE A 7 -9.614 -3.656 0.465 1.00 0.00 C ATOM 95 O ILE A 7 -10.482 -3.784 -0.397 1.00 0.00 O ATOM 96 CB ILE A 7 -10.802 -1.872 1.761 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.668 -0.531 2.492 1.00 0.00 C ATOM 98 CG2 ILE A 7 -11.359 -2.935 2.702 1.00 0.00 C ATOM 99 CD1 ILE A 7 -11.987 0.036 2.976 1.00 0.00 C ATOM 0 H ILE A 7 -9.264 -1.397 -0.682 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.739 -2.427 2.017 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.496 -1.740 0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -10.003 -0.658 3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.196 0.190 1.825 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.318 -2.603 3.099 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.495 -3.869 2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.662 -3.094 3.525 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.811 0.985 3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.648 0.197 2.125 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.452 -0.665 3.669 1.00 0.00 H new ATOM 111 N PRO A 8 -8.797 -4.665 0.802 1.00 0.00 N ATOM 112 CA PRO A 8 -7.747 -4.550 1.821 1.00 0.00 C ATOM 113 C PRO A 8 -6.529 -3.762 1.325 1.00 0.00 C ATOM 114 O PRO A 8 -6.223 -3.757 0.128 1.00 0.00 O ATOM 115 CB PRO A 8 -7.371 -6.007 2.095 1.00 0.00 C ATOM 116 CG PRO A 8 -7.656 -6.714 0.817 1.00 0.00 C ATOM 117 CD PRO A 8 -8.837 -6.012 0.202 1.00 0.00 C ATOM 0 HA PRO A 8 -8.088 -4.007 2.702 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.321 -6.100 2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.957 -6.420 2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.793 -6.679 0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.878 -7.766 0.996 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.756 -5.969 -0.884 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.771 -6.525 0.431 1.00 0.00 H new ATOM 125 N PRO A 9 -5.826 -3.075 2.238 1.00 0.00 N ATOM 126 CA PRO A 9 -4.643 -2.282 1.894 1.00 0.00 C ATOM 127 C PRO A 9 -3.470 -3.170 1.487 1.00 0.00 C ATOM 128 O PRO A 9 -3.058 -4.055 2.240 1.00 0.00 O ATOM 129 CB PRO A 9 -4.312 -1.526 3.191 1.00 0.00 C ATOM 130 CG PRO A 9 -5.495 -1.711 4.081 1.00 0.00 C ATOM 131 CD PRO A 9 -6.123 -3.010 3.673 1.00 0.00 C ATOM 0 HA PRO A 9 -4.827 -1.623 1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.408 -1.921 3.654 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.133 -0.469 2.993 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.195 -1.735 5.129 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.199 -0.886 3.970 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.695 -3.854 4.214 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.196 -3.019 3.865 1.00 0.00 H new ATOM 139 N ILE A 10 -2.932 -2.933 0.298 1.00 0.00 N ATOM 140 CA ILE A 10 -1.809 -3.713 -0.196 1.00 0.00 C ATOM 141 C ILE A 10 -0.510 -3.216 0.424 1.00 0.00 C ATOM 142 O ILE A 10 -0.165 -2.041 0.304 1.00 0.00 O ATOM 143 CB ILE A 10 -1.701 -3.648 -1.737 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.007 -4.118 -2.388 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.527 -4.486 -2.231 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.405 -5.532 -2.017 1.00 0.00 C ATOM 0 H ILE A 10 -3.256 -2.207 -0.341 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.981 -4.750 0.090 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.526 -2.611 -2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.809 -3.438 -2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.906 -4.052 -3.471 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.469 -4.426 -3.318 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.398 -4.107 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.670 -5.524 -1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.338 -5.790 -2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.623 -6.224 -2.329 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.541 -5.600 -0.938 1.00 0.00 H new HETATM 158 N ABA A 11 0.202 -4.113 1.089 1.00 0.00 N HETATM 159 CA ABA A 11 1.458 -3.762 1.728 1.00 0.00 C HETATM 160 C ABA A 11 2.638 -4.204 0.875 1.00 0.00 C HETATM 161 O ABA A 11 2.775 -5.384 0.554 1.00 0.00 O HETATM 162 CB ABA A 11 1.550 -4.407 3.113 1.00 0.00 C HETATM 163 CG ABA A 11 0.632 -3.777 4.137 1.00 0.00 C HETATM 0 HG3 ABA A 11 -0.402 -3.868 3.804 1.00 0.00 H new HETATM 0 HG2 ABA A 11 0.884 -2.723 4.252 1.00 0.00 H new HETATM 0 HG1 ABA A 11 0.751 -4.285 5.094 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.578 -4.339 3.469 1.00 0.00 H new HETATM 0 HB2 ABA A 11 1.312 -5.467 3.027 1.00 0.00 H new HETATM 0 HA ABA A 11 1.491 -2.678 1.837 1.00 0.00 H new ATOM 171 N PHE A 12 3.489 -3.256 0.521 1.00 0.00 N ATOM 172 CA PHE A 12 4.666 -3.537 -0.279 1.00 0.00 C ATOM 173 C PHE A 12 5.843 -3.837 0.641 1.00 0.00 C ATOM 174 O PHE A 12 5.936 -3.271 1.730 1.00 0.00 O ATOM 175 CB PHE A 12 5.001 -2.355 -1.196 1.00 0.00 C ATOM 176 CG PHE A 12 3.982 -2.097 -2.277 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.677 -1.750 -1.960 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.334 -2.202 -3.613 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.746 -1.513 -2.952 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.407 -1.966 -4.610 1.00 0.00 C ATOM 181 CZ PHE A 12 2.111 -1.622 -4.280 1.00 0.00 C ATOM 0 H PHE A 12 3.383 -2.275 0.779 1.00 0.00 H new ATOM 0 HA PHE A 12 4.463 -4.404 -0.908 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.103 -1.456 -0.588 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.970 -2.536 -1.662 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.385 -1.664 -0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.346 -2.472 -3.878 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.734 -1.243 -2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.696 -2.051 -5.647 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.385 -1.439 -5.058 1.00 0.00 H new ATOM 191 N PRO A 13 6.753 -4.734 0.225 1.00 0.00 N ATOM 192 CA PRO A 13 7.927 -5.113 1.025 1.00 0.00 C ATOM 193 C PRO A 13 8.808 -3.915 1.383 1.00 0.00 C ATOM 194 O PRO A 13 9.484 -3.915 2.410 1.00 0.00 O ATOM 195 CB PRO A 13 8.692 -6.089 0.118 1.00 0.00 C ATOM 196 CG PRO A 13 8.133 -5.881 -1.249 1.00 0.00 C ATOM 197 CD PRO A 13 6.706 -5.461 -1.051 1.00 0.00 C ATOM 0 HA PRO A 13 7.634 -5.544 1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.763 -5.888 0.139 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.555 -7.119 0.446 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.694 -5.117 -1.788 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.193 -6.796 -1.839 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.355 -4.827 -1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.035 -6.319 -1.003 1.00 0.00 H new ATOM 205 N ASP A 14 8.796 -2.903 0.522 1.00 0.00 N ATOM 206 CA ASP A 14 9.591 -1.697 0.735 1.00 0.00 C ATOM 207 C ASP A 14 9.004 -0.832 1.850 1.00 0.00 C ATOM 208 O ASP A 14 9.712 -0.026 2.459 1.00 0.00 O ATOM 209 CB ASP A 14 9.693 -0.888 -0.567 1.00 0.00 C ATOM 210 CG ASP A 14 8.367 -0.293 -1.000 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.936 0.713 -0.400 1.00 0.00 O ATOM 212 OD2 ASP A 14 7.746 -0.844 -1.925 1.00 0.00 O ATOM 0 H ASP A 14 8.242 -2.894 -0.334 1.00 0.00 H new ATOM 0 HA ASP A 14 10.591 -2.006 1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.419 -0.086 -0.434 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.072 -1.533 -1.360 1.00 0.00 H new TER 217 ASP A 14