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 103:sc= 2.2 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 1.09 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.431 (180deg=-0.431) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.389 -1.173 2.492 1.00 0.00 N ATOM 2 CA GLY A 1 6.539 -0.792 3.600 1.00 0.00 C ATOM 3 C GLY A 1 5.326 0.000 3.148 1.00 0.00 C ATOM 4 O GLY A 1 4.422 0.266 3.942 1.00 0.00 O ATOM 0 H2 GLY A 1 8.204 -1.712 2.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.210 -1.687 4.127 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.115 -0.198 4.309 1.00 0.00 H new ATOM 8 N ARG A 2 5.311 0.391 1.876 1.00 0.00 N ATOM 9 CA ARG A 2 4.203 1.167 1.324 1.00 0.00 C ATOM 10 C ARG A 2 2.895 0.385 1.395 1.00 0.00 C ATOM 11 O ARG A 2 2.893 -0.843 1.392 1.00 0.00 O ATOM 12 CB ARG A 2 4.484 1.561 -0.128 1.00 0.00 C ATOM 13 CG ARG A 2 4.259 3.039 -0.408 1.00 0.00 C ATOM 14 CD ARG A 2 5.577 3.770 -0.620 1.00 0.00 C ATOM 15 NE ARG A 2 6.563 3.447 0.414 1.00 0.00 N ATOM 16 CZ ARG A 2 6.538 3.894 1.667 1.00 0.00 C ATOM 17 NH1 ARG A 2 5.616 4.770 2.062 1.00 0.00 N ATOM 18 NH2 ARG A 2 7.458 3.462 2.518 1.00 0.00 N ATOM 0 H ARG A 2 6.053 0.183 1.208 1.00 0.00 H new ATOM 0 HA ARG A 2 4.106 2.070 1.926 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.515 1.305 -0.373 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.845 0.973 -0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.632 3.152 -1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.720 3.491 0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.981 3.510 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.397 4.845 -0.625 1.00 0.00 H new ATOM 0 HE ARG A 2 7.331 2.829 0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.916 5.107 1.401 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.609 5.104 3.026 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.168 2.799 2.208 1.00 0.00 H new ATOM 0 HH22 ARG A 2 7.456 3.793 3.483 1.00 0.00 H new HETATM 32 N ABA A 3 1.785 1.100 1.453 1.00 0.00 N HETATM 33 CA ABA A 3 0.476 0.470 1.516 1.00 0.00 C HETATM 34 C ABA A 3 -0.508 1.242 0.651 1.00 0.00 C HETATM 35 O ABA A 3 -0.564 2.473 0.715 1.00 0.00 O HETATM 36 CB ABA A 3 -0.022 0.414 2.963 1.00 0.00 C HETATM 37 CG ABA A 3 -0.164 -0.994 3.502 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.804 -1.494 3.472 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -0.878 -1.547 2.891 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.521 -0.955 4.531 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.987 0.917 3.026 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.669 0.969 3.598 1.00 0.00 H new HETATM 0 HA ABA A 3 0.557 -0.550 1.141 1.00 0.00 H new HETATM 0 H ABA A 3 1.922 1.935 0.883 1.00 0.00 H new ATOM 45 N THR A 4 -1.265 0.523 -0.167 1.00 0.00 N ATOM 46 CA THR A 4 -2.237 1.144 -1.055 1.00 0.00 C ATOM 47 C THR A 4 -3.377 1.778 -0.264 1.00 0.00 C ATOM 48 O THR A 4 -3.700 1.342 0.842 1.00 0.00 O ATOM 49 CB THR A 4 -2.819 0.129 -2.059 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.434 -0.959 -1.361 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.735 -0.402 -2.985 1.00 0.00 C ATOM 0 H THR A 4 -1.224 -0.494 -0.234 1.00 0.00 H new ATOM 0 HA THR A 4 -1.707 1.920 -1.608 1.00 0.00 H new ATOM 0 HB THR A 4 -3.569 0.641 -2.661 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.408 -0.848 -1.375 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.171 -1.116 -3.684 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.293 0.425 -3.540 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.963 -0.896 -2.395 1.00 0.00 H new ATOM 59 N LYS A 5 -3.990 2.807 -0.837 1.00 0.00 N ATOM 60 CA LYS A 5 -5.101 3.496 -0.194 1.00 0.00 C ATOM 61 C LYS A 5 -6.407 2.743 -0.432 1.00 0.00 C ATOM 62 O LYS A 5 -7.422 3.333 -0.793 1.00 0.00 O ATOM 63 CB LYS A 5 -5.213 4.934 -0.711 1.00 0.00 C ATOM 64 CG LYS A 5 -3.980 5.785 -0.433 1.00 0.00 C ATOM 65 CD LYS A 5 -3.661 5.846 1.055 1.00 0.00 C ATOM 66 CE LYS A 5 -4.791 6.485 1.848 1.00 0.00 C ATOM 67 NZ LYS A 5 -4.506 6.498 3.308 1.00 0.00 N ATOM 0 H LYS A 5 -3.734 3.184 -1.750 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.910 3.528 0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.392 4.911 -1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.081 5.408 -0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.126 5.375 -0.972 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.141 6.794 -0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.478 4.839 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.743 6.414 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.947 7.506 1.499 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.717 5.940 1.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.300 6.941 3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.382 5.522 3.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.636 7.039 3.487 1.00 0.00 H new ATOM 81 N SER A 6 -6.360 1.440 -0.228 1.00 0.00 N ATOM 82 CA SER A 6 -7.519 0.589 -0.415 1.00 0.00 C ATOM 83 C SER A 6 -7.692 -0.330 0.785 1.00 0.00 C ATOM 84 O SER A 6 -6.863 -0.329 1.695 1.00 0.00 O ATOM 85 CB SER A 6 -7.351 -0.237 -1.695 1.00 0.00 C ATOM 86 OG SER A 6 -6.146 -0.993 -1.660 1.00 0.00 O ATOM 0 H SER A 6 -5.521 0.944 0.071 1.00 0.00 H new ATOM 0 HA SER A 6 -8.409 1.211 -0.507 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.202 -0.908 -1.813 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.344 0.425 -2.561 1.00 0.00 H new ATOM 0 HG SER A 6 -6.062 -1.513 -2.487 1.00 0.00 H new ATOM 92 N ILE A 7 -8.757 -1.118 0.779 1.00 0.00 N ATOM 93 CA ILE A 7 -9.026 -2.052 1.862 1.00 0.00 C ATOM 94 C ILE A 7 -9.501 -3.381 1.282 1.00 0.00 C ATOM 95 O ILE A 7 -10.529 -3.429 0.609 1.00 0.00 O ATOM 96 CB ILE A 7 -10.096 -1.510 2.839 1.00 0.00 C ATOM 97 CG1 ILE A 7 -9.648 -0.179 3.452 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.384 -2.528 3.936 1.00 0.00 C ATOM 99 CD1 ILE A 7 -10.698 0.475 4.325 1.00 0.00 C ATOM 0 H ILE A 7 -9.452 -1.129 0.032 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.100 -2.189 2.420 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.013 -1.337 2.276 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -8.749 -0.347 4.045 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.377 0.507 2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.139 -2.129 4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.750 -3.452 3.488 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.469 -2.732 4.492 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -10.308 1.412 4.723 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -11.590 0.676 3.732 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.952 -0.191 5.149 1.00 0.00 H new ATOM 111 N PRO A 8 -8.766 -4.478 1.531 1.00 0.00 N ATOM 112 CA PRO A 8 -7.531 -4.469 2.326 1.00 0.00 C ATOM 113 C PRO A 8 -6.369 -3.802 1.586 1.00 0.00 C ATOM 114 O PRO A 8 -6.217 -3.965 0.373 1.00 0.00 O ATOM 115 CB PRO A 8 -7.229 -5.960 2.557 1.00 0.00 C ATOM 116 CG PRO A 8 -8.439 -6.697 2.089 1.00 0.00 C ATOM 117 CD PRO A 8 -9.081 -5.825 1.052 1.00 0.00 C ATOM 0 HA PRO A 8 -7.652 -3.900 3.248 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.343 -6.270 2.002 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.032 -6.161 3.610 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.167 -7.666 1.670 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.123 -6.888 2.916 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.672 -6.008 0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.156 -5.993 0.990 1.00 0.00 H new ATOM 125 N PRO A 9 -5.544 -3.031 2.306 1.00 0.00 N ATOM 126 CA PRO A 9 -4.401 -2.332 1.714 1.00 0.00 C ATOM 127 C PRO A 9 -3.265 -3.280 1.341 1.00 0.00 C ATOM 128 O PRO A 9 -2.829 -4.099 2.155 1.00 0.00 O ATOM 129 CB PRO A 9 -3.956 -1.376 2.823 1.00 0.00 C ATOM 130 CG PRO A 9 -4.404 -2.023 4.087 1.00 0.00 C ATOM 131 CD PRO A 9 -5.666 -2.769 3.753 1.00 0.00 C ATOM 0 HA PRO A 9 -4.669 -1.833 0.783 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.875 -1.234 2.813 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.408 -0.391 2.701 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.641 -2.701 4.469 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.586 -1.278 4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.747 -3.695 4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.553 -2.177 3.980 1.00 0.00 H new ATOM 139 N ILE A 10 -2.774 -3.152 0.118 1.00 0.00 N ATOM 140 CA ILE A 10 -1.676 -3.978 -0.352 1.00 0.00 C ATOM 141 C ILE A 10 -0.368 -3.420 0.190 1.00 0.00 C ATOM 142 O ILE A 10 -0.080 -2.232 0.033 1.00 0.00 O ATOM 143 CB ILE A 10 -1.613 -4.052 -1.902 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.805 -4.838 -2.470 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.306 -4.684 -2.364 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.109 -4.067 -2.489 1.00 0.00 C ATOM 0 H ILE A 10 -3.121 -2.481 -0.568 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.840 -4.992 0.012 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.661 -3.031 -2.280 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.567 -5.151 -3.486 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.941 -5.745 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.286 -4.724 -3.453 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.533 -4.086 -2.008 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.228 -5.694 -1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.897 -4.695 -2.905 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.375 -3.776 -1.473 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.995 -3.174 -3.104 1.00 0.00 H new HETATM 158 N ABA A 11 0.406 -4.268 0.847 1.00 0.00 N HETATM 159 CA ABA A 11 1.670 -3.846 1.426 1.00 0.00 C HETATM 160 C ABA A 11 2.832 -4.135 0.485 1.00 0.00 C HETATM 161 O ABA A 11 3.008 -5.264 0.025 1.00 0.00 O HETATM 162 CB ABA A 11 1.904 -4.541 2.768 1.00 0.00 C HETATM 163 CG ABA A 11 2.738 -3.727 3.735 1.00 0.00 C HETATM 0 HG3 ABA A 11 2.236 -2.782 3.942 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.716 -3.530 3.296 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.863 -4.282 4.665 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.397 -5.497 2.592 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.940 -4.760 3.227 1.00 0.00 H new HETATM 0 HA ABA A 11 1.617 -2.769 1.586 1.00 0.00 H new ATOM 171 N PHE A 12 3.626 -3.113 0.226 1.00 0.00 N ATOM 172 CA PHE A 12 4.792 -3.230 -0.632 1.00 0.00 C ATOM 173 C PHE A 12 5.981 -3.706 0.197 1.00 0.00 C ATOM 174 O PHE A 12 6.010 -3.496 1.409 1.00 0.00 O ATOM 175 CB PHE A 12 5.114 -1.887 -1.301 1.00 0.00 C ATOM 176 CG PHE A 12 4.125 -1.464 -2.358 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.773 -1.350 -2.067 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.553 -1.180 -3.645 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.871 -0.961 -3.039 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.655 -0.789 -4.620 1.00 0.00 C ATOM 181 CZ PHE A 12 2.312 -0.680 -4.317 1.00 0.00 C ATOM 0 H PHE A 12 3.481 -2.177 0.605 1.00 0.00 H new ATOM 0 HA PHE A 12 4.582 -3.955 -1.418 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.160 -1.114 -0.533 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.105 -1.948 -1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.422 -1.568 -1.069 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.602 -1.265 -3.889 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.821 -0.877 -2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.003 -0.569 -5.618 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.608 -0.376 -5.078 1.00 0.00 H new ATOM 191 N PRO A 13 6.966 -4.362 -0.440 1.00 0.00 N ATOM 192 CA PRO A 13 8.160 -4.883 0.247 1.00 0.00 C ATOM 193 C PRO A 13 8.892 -3.830 1.081 1.00 0.00 C ATOM 194 O PRO A 13 9.497 -4.151 2.102 1.00 0.00 O ATOM 195 CB PRO A 13 9.051 -5.361 -0.903 1.00 0.00 C ATOM 196 CG PRO A 13 8.107 -5.658 -2.015 1.00 0.00 C ATOM 197 CD PRO A 13 6.988 -4.666 -1.882 1.00 0.00 C ATOM 0 HA PRO A 13 7.894 -5.661 0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.772 -4.595 -1.190 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.621 -6.246 -0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.601 -5.562 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.733 -6.680 -1.947 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.172 -3.772 -2.478 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.039 -5.084 -2.218 1.00 0.00 H new ATOM 205 N ASP A 14 8.841 -2.577 0.639 1.00 0.00 N ATOM 206 CA ASP A 14 9.507 -1.488 1.348 1.00 0.00 C ATOM 207 C ASP A 14 8.709 -1.067 2.582 1.00 0.00 C ATOM 208 O ASP A 14 9.279 -0.649 3.590 1.00 0.00 O ATOM 209 CB ASP A 14 9.716 -0.280 0.423 1.00 0.00 C ATOM 210 CG ASP A 14 8.482 0.596 0.304 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.414 0.084 -0.096 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.576 1.800 0.619 1.00 0.00 O ATOM 0 H ASP A 14 8.346 -2.290 -0.206 1.00 0.00 H new ATOM 0 HA ASP A 14 10.481 -1.854 1.673 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.545 0.319 0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.001 -0.633 -0.568 1.00 0.00 H new TER 217 ASP A 14