USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 4 THR OG1 : rot 115:sc= 2.33 USER MOD Set 1.2: A 6 SER OG : rot 91:sc= 1.39 USER MOD Single : A 1 GLY N :NH3+ 162:sc= -0.236 (180deg=-0.585) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0193) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.644 -1.749 1.845 1.00 0.00 N ATOM 2 CA GLY A 1 -7.912 -2.798 2.487 1.00 0.00 C ATOM 3 C GLY A 1 -6.924 -3.359 1.528 1.00 0.00 C ATOM 4 O GLY A 1 -7.026 -4.511 1.110 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.518 -1.560 2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.402 -2.414 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.593 -3.579 2.826 1.00 0.00 H new ATOM 8 N ARG A 2 -5.995 -2.532 1.145 1.00 0.00 N ATOM 9 CA ARG A 2 -5.017 -2.866 0.144 1.00 0.00 C ATOM 10 C ARG A 2 -3.762 -2.052 0.406 1.00 0.00 C ATOM 11 O ARG A 2 -3.763 -0.840 0.247 1.00 0.00 O ATOM 12 CB ARG A 2 -5.635 -2.555 -1.226 1.00 0.00 C ATOM 13 CG ARG A 2 -4.746 -2.687 -2.446 1.00 0.00 C ATOM 14 CD ARG A 2 -5.554 -2.281 -3.670 1.00 0.00 C ATOM 15 NE ARG A 2 -4.751 -2.116 -4.875 1.00 0.00 N ATOM 16 CZ ARG A 2 -5.114 -1.361 -5.932 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.270 -0.675 -5.915 1.00 0.00 N ATOM 18 NH2 ARG A 2 -4.319 -1.283 -6.992 1.00 0.00 N ATOM 0 H ARG A 2 -5.892 -1.591 1.524 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.739 -3.920 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.493 -3.213 -1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.017 -1.534 -1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.865 -2.053 -2.345 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.391 -3.712 -2.548 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.320 -3.034 -3.855 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.072 -1.345 -3.458 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.856 -2.603 -4.922 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.880 -0.723 -5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.537 -0.106 -6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.436 -1.793 -7.006 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.591 -0.713 -7.793 1.00 0.00 H new ATOM 32 N ALA A 3 -2.741 -2.716 0.876 1.00 0.00 N ATOM 33 CA ALA A 3 -1.475 -2.104 1.233 1.00 0.00 C ATOM 34 C ALA A 3 -0.324 -2.855 0.623 1.00 0.00 C ATOM 35 O ALA A 3 -0.289 -4.089 0.653 1.00 0.00 O ATOM 36 CB ALA A 3 -1.343 -2.039 2.757 1.00 0.00 C ATOM 0 H ALA A 3 -2.760 -3.724 1.028 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.451 -1.089 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.391 -1.579 3.020 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.159 -1.445 3.168 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.385 -3.047 3.169 1.00 0.00 H new ATOM 41 N THR A 4 0.591 -2.135 0.050 1.00 0.00 N ATOM 42 CA THR A 4 1.730 -2.733 -0.587 1.00 0.00 C ATOM 43 C THR A 4 2.918 -2.752 0.374 1.00 0.00 C ATOM 44 O THR A 4 2.961 -1.980 1.329 1.00 0.00 O ATOM 45 CB THR A 4 2.094 -1.951 -1.867 1.00 0.00 C ATOM 46 OG1 THR A 4 2.386 -0.579 -1.540 1.00 0.00 O ATOM 47 CG2 THR A 4 0.939 -1.989 -2.857 1.00 0.00 C ATOM 0 H THR A 4 0.572 -1.116 0.009 1.00 0.00 H new ATOM 0 HA THR A 4 1.483 -3.759 -0.861 1.00 0.00 H new ATOM 0 HB THR A 4 2.971 -2.417 -2.316 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.330 -0.392 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.211 -1.433 -3.755 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.721 -3.023 -3.123 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.056 -1.537 -2.404 1.00 0.00 H new ATOM 55 N LYS A 5 3.866 -3.622 0.133 1.00 0.00 N ATOM 56 CA LYS A 5 5.062 -3.724 0.966 1.00 0.00 C ATOM 57 C LYS A 5 6.214 -2.941 0.357 1.00 0.00 C ATOM 58 O LYS A 5 7.381 -3.180 0.659 1.00 0.00 O ATOM 59 CB LYS A 5 5.447 -5.193 1.170 1.00 0.00 C ATOM 60 CG LYS A 5 4.578 -5.938 2.175 1.00 0.00 C ATOM 61 CD LYS A 5 4.828 -5.431 3.594 1.00 0.00 C ATOM 62 CE LYS A 5 3.994 -6.173 4.633 1.00 0.00 C ATOM 63 NZ LYS A 5 2.544 -5.924 4.483 1.00 0.00 N ATOM 0 H LYS A 5 3.841 -4.284 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 5 4.840 -3.289 1.941 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.393 -5.707 0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.485 -5.241 1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.526 -5.809 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.790 -7.006 2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.885 -5.541 3.835 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.599 -4.366 3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.185 -7.243 4.550 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.310 -5.869 5.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.029 -6.396 5.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.362 -4.901 4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.220 -6.300 3.569 1.00 0.00 H new ATOM 77 N SER A 6 5.878 -1.992 -0.471 1.00 0.00 N ATOM 78 CA SER A 6 6.848 -1.154 -1.104 1.00 0.00 C ATOM 79 C SER A 6 7.279 -0.047 -0.144 1.00 0.00 C ATOM 80 O SER A 6 6.677 0.128 0.916 1.00 0.00 O ATOM 81 CB SER A 6 6.232 -0.567 -2.381 1.00 0.00 C ATOM 82 OG SER A 6 4.967 0.057 -2.113 1.00 0.00 O ATOM 0 H SER A 6 4.913 -1.779 -0.726 1.00 0.00 H new ATOM 0 HA SER A 6 7.733 -1.732 -1.369 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.915 0.164 -2.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.100 -1.357 -3.120 1.00 0.00 H new ATOM 0 HG SER A 6 5.107 1.006 -1.911 1.00 0.00 H new ATOM 88 N ILE A 7 8.312 0.668 -0.493 1.00 0.00 N ATOM 89 CA ILE A 7 8.754 1.803 0.279 1.00 0.00 C ATOM 90 C ILE A 7 8.944 2.988 -0.653 1.00 0.00 C ATOM 91 O ILE A 7 9.839 2.960 -1.507 1.00 0.00 O ATOM 92 CB ILE A 7 10.071 1.522 1.050 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.845 0.441 2.111 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.617 2.802 1.689 1.00 0.00 C ATOM 95 CD1 ILE A 7 11.072 0.099 2.907 1.00 0.00 C ATOM 0 H ILE A 7 8.875 0.482 -1.323 1.00 0.00 H new ATOM 0 HA ILE A 7 7.990 2.019 1.026 1.00 0.00 H new ATOM 0 HB ILE A 7 10.813 1.161 0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.063 0.774 2.793 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.478 -0.462 1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.540 2.577 2.223 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.818 3.540 0.912 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.882 3.202 2.388 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.829 -0.674 3.636 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.850 -0.267 2.237 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.429 0.989 3.426 1.00 0.00 H new ATOM 107 N PRO A 8 8.090 4.022 -0.553 1.00 0.00 N ATOM 108 CA PRO A 8 6.966 4.061 0.396 1.00 0.00 C ATOM 109 C PRO A 8 5.812 3.118 -0.016 1.00 0.00 C ATOM 110 O PRO A 8 5.659 2.765 -1.213 1.00 0.00 O ATOM 111 CB PRO A 8 6.505 5.522 0.339 1.00 0.00 C ATOM 112 CG PRO A 8 6.901 5.988 -1.008 1.00 0.00 C ATOM 113 CD PRO A 8 8.168 5.256 -1.351 1.00 0.00 C ATOM 0 HA PRO A 8 7.263 3.729 1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.428 5.603 0.486 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.979 6.118 1.119 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.120 5.776 -1.738 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.061 7.066 -1.015 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.228 5.039 -2.418 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.050 5.843 -1.095 1.00 0.00 H new ATOM 121 N PRO A 9 5.051 2.631 0.956 1.00 0.00 N ATOM 122 CA PRO A 9 3.915 1.771 0.699 1.00 0.00 C ATOM 123 C PRO A 9 2.682 2.569 0.269 1.00 0.00 C ATOM 124 O PRO A 9 2.503 3.732 0.654 1.00 0.00 O ATOM 125 CB PRO A 9 3.690 1.084 2.039 1.00 0.00 C ATOM 126 CG PRO A 9 4.159 2.066 3.055 1.00 0.00 C ATOM 127 CD PRO A 9 5.262 2.847 2.407 1.00 0.00 C ATOM 0 HA PRO A 9 4.093 1.072 -0.118 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.639 0.836 2.185 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.249 0.151 2.104 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.347 2.724 3.364 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.516 1.558 3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.207 3.905 2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.242 2.492 2.725 1.00 0.00 H new ATOM 135 N ILE A 10 1.865 1.961 -0.539 1.00 0.00 N ATOM 136 CA ILE A 10 0.669 2.580 -1.035 1.00 0.00 C ATOM 137 C ILE A 10 -0.497 1.861 -0.389 1.00 0.00 C ATOM 138 O ILE A 10 -0.545 0.617 -0.414 1.00 0.00 O ATOM 139 CB ILE A 10 0.570 2.436 -2.580 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.869 2.917 -3.252 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.615 3.238 -3.104 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.903 2.718 -4.758 1.00 0.00 C ATOM 0 H ILE A 10 2.011 1.010 -0.877 1.00 0.00 H new ATOM 0 HA ILE A 10 0.669 3.644 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 10 0.423 1.383 -2.821 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.007 3.976 -3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.712 2.388 -2.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.676 3.131 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.534 2.868 -2.650 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.483 4.290 -2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.852 3.083 -5.152 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.799 1.657 -4.987 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.083 3.271 -5.217 1.00 0.00 H new ATOM 154 N ALA A 11 -1.399 2.602 0.226 1.00 0.00 N ATOM 155 CA ALA A 11 -2.510 1.987 0.904 1.00 0.00 C ATOM 156 C ALA A 11 -3.805 2.574 0.461 1.00 0.00 C ATOM 157 O ALA A 11 -3.915 3.768 0.212 1.00 0.00 O ATOM 158 CB ALA A 11 -2.400 2.050 2.428 1.00 0.00 C ATOM 0 H ALA A 11 -1.380 3.621 0.267 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.478 0.934 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.269 1.569 2.876 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.495 1.535 2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.357 3.091 2.747 1.00 0.00 H new ATOM 163 N PHE A 12 -4.761 1.728 0.344 1.00 0.00 N ATOM 164 CA PHE A 12 -6.073 2.070 -0.104 1.00 0.00 C ATOM 165 C PHE A 12 -7.057 1.660 0.984 1.00 0.00 C ATOM 166 O PHE A 12 -6.957 0.527 1.496 1.00 0.00 O ATOM 167 CB PHE A 12 -6.393 1.332 -1.412 1.00 0.00 C ATOM 168 CG PHE A 12 -5.399 1.554 -2.534 1.00 0.00 C ATOM 169 CD1 PHE A 12 -5.652 2.477 -3.526 1.00 0.00 C ATOM 170 CD2 PHE A 12 -4.218 0.830 -2.593 1.00 0.00 C ATOM 171 CE1 PHE A 12 -4.754 2.674 -4.552 1.00 0.00 C ATOM 172 CE2 PHE A 12 -3.317 1.023 -3.614 1.00 0.00 C ATOM 173 CZ PHE A 12 -3.588 1.947 -4.596 1.00 0.00 C ATOM 0 H PHE A 12 -4.654 0.738 0.565 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.143 3.141 -0.295 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.450 0.264 -1.204 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.380 1.643 -1.755 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.565 3.053 -3.499 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.002 0.103 -1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.966 3.400 -5.323 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.401 0.452 -3.644 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.885 2.101 -5.401 1.00 0.00 H new ATOM 183 N PRO A 13 -7.995 2.563 1.376 1.00 0.00 N ATOM 184 CA PRO A 13 -8.973 2.326 2.473 1.00 0.00 C ATOM 185 C PRO A 13 -9.797 1.038 2.313 1.00 0.00 C ATOM 186 O PRO A 13 -10.333 0.513 3.286 1.00 0.00 O ATOM 187 CB PRO A 13 -9.885 3.563 2.425 1.00 0.00 C ATOM 188 CG PRO A 13 -9.617 4.194 1.102 1.00 0.00 C ATOM 189 CD PRO A 13 -8.183 3.897 0.792 1.00 0.00 C ATOM 0 HA PRO A 13 -8.458 2.189 3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.934 3.283 2.523 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.661 4.250 3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.275 3.788 0.334 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.795 5.269 1.138 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.992 3.900 -0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.512 4.632 1.237 1.00 0.00 H new ATOM 197 N ASP A 14 -9.884 0.533 1.086 1.00 0.00 N ATOM 198 CA ASP A 14 -10.569 -0.742 0.800 1.00 0.00 C ATOM 199 C ASP A 14 -9.901 -1.907 1.538 1.00 0.00 C ATOM 200 O ASP A 14 -10.536 -2.908 1.857 1.00 0.00 O ATOM 201 CB ASP A 14 -10.572 -1.016 -0.714 1.00 0.00 C ATOM 202 CG ASP A 14 -11.070 -2.409 -1.087 1.00 0.00 C ATOM 203 OD1 ASP A 14 -12.293 -2.672 -1.013 1.00 0.00 O ATOM 204 OD2 ASP A 14 -10.252 -3.251 -1.496 1.00 0.00 O ATOM 0 H ASP A 14 -9.488 0.985 0.262 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.597 -0.657 1.153 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.198 -0.272 -1.207 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.561 -0.887 -1.099 1.00 0.00 H new