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 Set 1.1: A 4 THR OG1 : rot 83:sc= 1.53 USER MOD Set 1.2: A 6 SER OG : rot 79:sc= 2.17 USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.492 (180deg=-0.642) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= -0.045 (180deg=-0.308) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.504 -0.739 4.945 1.00 0.00 N ATOM 2 CA GLY A 1 -6.542 -1.596 5.601 1.00 0.00 C ATOM 3 C GLY A 1 -5.850 -2.553 4.668 1.00 0.00 C ATOM 4 O GLY A 1 -5.742 -3.747 4.962 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.137 -0.320 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.793 -0.976 6.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.048 -2.165 6.381 1.00 0.00 H new ATOM 8 N ARG A 2 -5.386 -2.055 3.548 1.00 0.00 N ATOM 9 CA ARG A 2 -4.665 -2.883 2.590 1.00 0.00 C ATOM 10 C ARG A 2 -3.401 -2.188 2.153 1.00 0.00 C ATOM 11 O ARG A 2 -3.463 -1.103 1.601 1.00 0.00 O ATOM 12 CB ARG A 2 -5.527 -3.201 1.366 1.00 0.00 C ATOM 13 CG ARG A 2 -6.756 -4.028 1.674 1.00 0.00 C ATOM 14 CD ARG A 2 -7.585 -4.278 0.435 1.00 0.00 C ATOM 15 NE ARG A 2 -6.870 -5.062 -0.571 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.388 -5.484 -1.723 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.660 -5.216 -2.026 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.632 -6.175 -2.564 1.00 0.00 N ATOM 0 H ARG A 2 -5.491 -1.079 3.270 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.414 -3.822 3.084 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.839 -2.265 0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.918 -3.733 0.635 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.454 -4.981 2.109 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -7.362 -3.515 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.500 -4.800 0.714 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.882 -3.323 0.002 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.899 -5.305 -0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.239 -4.686 -1.374 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.053 -5.541 -2.909 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.661 -6.380 -2.327 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.021 -6.502 -3.448 1.00 0.00 H new ATOM 32 N CYS A 3 -2.272 -2.789 2.418 1.00 0.00 N ATOM 33 CA CYS A 3 -0.998 -2.221 2.020 1.00 0.00 C ATOM 34 C CYS A 3 -0.334 -3.113 0.993 1.00 0.00 C ATOM 35 O CYS A 3 -0.291 -4.345 1.158 1.00 0.00 O ATOM 36 CB CYS A 3 -0.068 -2.050 3.229 1.00 0.00 C ATOM 37 SG CYS A 3 -0.738 -1.005 4.566 1.00 0.00 S ATOM 0 H CYS A 3 -2.202 -3.679 2.911 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.186 -1.239 1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.161 -3.035 3.636 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.874 -1.620 2.888 1.00 0.00 H new ATOM 42 N THR A 4 0.144 -2.522 -0.067 1.00 0.00 N ATOM 43 CA THR A 4 0.863 -3.242 -1.080 1.00 0.00 C ATOM 44 C THR A 4 2.329 -3.321 -0.680 1.00 0.00 C ATOM 45 O THR A 4 2.854 -2.377 -0.067 1.00 0.00 O ATOM 46 CB THR A 4 0.743 -2.516 -2.440 1.00 0.00 C ATOM 47 OG1 THR A 4 1.149 -1.130 -2.295 1.00 0.00 O ATOM 48 CG2 THR A 4 -0.688 -2.572 -2.959 1.00 0.00 C ATOM 0 H THR A 4 0.045 -1.524 -0.253 1.00 0.00 H new ATOM 0 HA THR A 4 0.443 -4.243 -1.177 1.00 0.00 H new ATOM 0 HB THR A 4 1.395 -3.018 -3.155 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.126 -1.068 -2.349 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.748 -2.055 -3.917 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.988 -3.612 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.354 -2.089 -2.244 1.00 0.00 H new ATOM 56 N LYS A 5 2.997 -4.413 -0.999 1.00 0.00 N ATOM 57 CA LYS A 5 4.409 -4.517 -0.695 1.00 0.00 C ATOM 58 C LYS A 5 5.194 -3.833 -1.791 1.00 0.00 C ATOM 59 O LYS A 5 5.696 -4.469 -2.728 1.00 0.00 O ATOM 60 CB LYS A 5 4.877 -5.958 -0.524 1.00 0.00 C ATOM 61 CG LYS A 5 4.165 -6.728 0.564 1.00 0.00 C ATOM 62 CD LYS A 5 4.775 -8.105 0.748 1.00 0.00 C ATOM 63 CE LYS A 5 4.013 -8.926 1.774 1.00 0.00 C ATOM 64 NZ LYS A 5 2.615 -9.173 1.360 1.00 0.00 N ATOM 0 H LYS A 5 2.592 -5.227 -1.461 1.00 0.00 H new ATOM 0 HA LYS A 5 4.582 -4.027 0.263 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.743 -6.484 -1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.946 -5.956 -0.309 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.220 -6.174 1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.109 -6.825 0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.781 -8.631 -0.207 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.814 -8.004 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.520 -9.879 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.021 -8.406 2.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.215 -9.944 1.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.053 -8.309 1.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.593 -9.440 0.355 1.00 0.00 H new ATOM 78 N SER A 6 5.205 -2.554 -1.722 1.00 0.00 N ATOM 79 CA SER A 6 5.849 -1.737 -2.682 1.00 0.00 C ATOM 80 C SER A 6 6.774 -0.762 -1.974 1.00 0.00 C ATOM 81 O SER A 6 6.872 -0.781 -0.736 1.00 0.00 O ATOM 82 CB SER A 6 4.762 -1.014 -3.494 1.00 0.00 C ATOM 83 OG SER A 6 3.770 -0.441 -2.629 1.00 0.00 O ATOM 0 H SER A 6 4.752 -2.030 -0.973 1.00 0.00 H new ATOM 0 HA SER A 6 6.461 -2.329 -3.363 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.217 -0.231 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.289 -1.716 -4.181 1.00 0.00 H new ATOM 0 HG SER A 6 4.114 0.391 -2.243 1.00 0.00 H new ATOM 89 N ILE A 7 7.470 0.048 -2.728 1.00 0.00 N ATOM 90 CA ILE A 7 8.322 1.070 -2.177 1.00 0.00 C ATOM 91 C ILE A 7 7.854 2.395 -2.753 1.00 0.00 C ATOM 92 O ILE A 7 8.106 2.671 -3.937 1.00 0.00 O ATOM 93 CB ILE A 7 9.854 0.887 -2.532 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.432 -0.466 -2.056 1.00 0.00 C ATOM 95 CG2 ILE A 7 10.685 2.030 -1.954 1.00 0.00 C ATOM 96 CD1 ILE A 7 9.995 -1.663 -2.867 1.00 0.00 C ATOM 0 H ILE A 7 7.462 0.017 -3.748 1.00 0.00 H new ATOM 0 HA ILE A 7 8.247 1.018 -1.091 1.00 0.00 H new ATOM 0 HB ILE A 7 9.913 0.900 -3.620 1.00 0.00 H new ATOM 0 HG12 ILE A 7 11.520 -0.408 -2.078 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.142 -0.623 -1.017 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.734 1.883 -2.211 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.339 2.977 -2.369 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.576 2.047 -0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.450 -2.565 -2.459 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.910 -1.754 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.309 -1.535 -3.903 1.00 0.00 H new ATOM 108 N PRO A 8 7.103 3.205 -2.003 1.00 0.00 N ATOM 109 CA PRO A 8 6.660 2.903 -0.636 1.00 0.00 C ATOM 110 C PRO A 8 5.367 2.052 -0.636 1.00 0.00 C ATOM 111 O PRO A 8 4.693 1.935 -1.678 1.00 0.00 O ATOM 112 CB PRO A 8 6.372 4.300 -0.075 1.00 0.00 C ATOM 113 CG PRO A 8 5.920 5.095 -1.251 1.00 0.00 C ATOM 114 CD PRO A 8 6.612 4.508 -2.455 1.00 0.00 C ATOM 0 HA PRO A 8 7.390 2.329 -0.065 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.604 4.266 0.698 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.262 4.736 0.379 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.837 5.042 -1.362 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.177 6.147 -1.130 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.925 4.403 -3.294 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.430 5.145 -2.791 1.00 0.00 H new ATOM 122 N PRO A 9 5.035 1.392 0.486 1.00 0.00 N ATOM 123 CA PRO A 9 3.800 0.619 0.605 1.00 0.00 C ATOM 124 C PRO A 9 2.592 1.532 0.514 1.00 0.00 C ATOM 125 O PRO A 9 2.524 2.559 1.197 1.00 0.00 O ATOM 126 CB PRO A 9 3.887 0.003 2.010 1.00 0.00 C ATOM 127 CG PRO A 9 5.328 0.062 2.350 1.00 0.00 C ATOM 128 CD PRO A 9 5.837 1.312 1.713 1.00 0.00 C ATOM 0 HA PRO A 9 3.693 -0.126 -0.184 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.286 0.563 2.727 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.519 -1.023 2.018 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.476 0.083 3.430 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.856 -0.814 1.973 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.689 2.183 2.352 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.904 1.252 1.497 1.00 0.00 H new ATOM 136 N ARG A 10 1.673 1.192 -0.342 1.00 0.00 N ATOM 137 CA ARG A 10 0.491 1.985 -0.498 1.00 0.00 C ATOM 138 C ARG A 10 -0.595 1.374 0.332 1.00 0.00 C ATOM 139 O ARG A 10 -1.027 0.248 0.071 1.00 0.00 O ATOM 140 CB ARG A 10 0.085 2.074 -1.970 1.00 0.00 C ATOM 141 CG ARG A 10 1.158 2.689 -2.865 1.00 0.00 C ATOM 142 CD ARG A 10 1.508 4.108 -2.435 1.00 0.00 C ATOM 143 NE ARG A 10 0.351 4.994 -2.519 1.00 0.00 N ATOM 144 CZ ARG A 10 0.270 6.222 -1.994 1.00 0.00 C ATOM 145 NH1 ARG A 10 1.283 6.739 -1.294 1.00 0.00 N ATOM 146 NH2 ARG A 10 -0.834 6.926 -2.167 1.00 0.00 N ATOM 0 H ARG A 10 1.720 0.369 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 10 0.677 3.005 -0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.150 1.074 -2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.827 2.666 -2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.054 2.069 -2.837 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.809 2.698 -3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.885 4.097 -1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.309 4.493 -3.066 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.466 4.647 -3.021 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.135 6.196 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.205 7.677 -0.901 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.612 6.532 -2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.908 7.863 -1.772 1.00 0.00 H new ATOM 160 N CYS A 11 -0.978 2.068 1.356 1.00 0.00 N ATOM 161 CA CYS A 11 -1.973 1.589 2.260 1.00 0.00 C ATOM 162 C CYS A 11 -3.294 2.272 2.024 1.00 0.00 C ATOM 163 O CYS A 11 -3.433 3.488 2.198 1.00 0.00 O ATOM 164 CB CYS A 11 -1.520 1.782 3.702 1.00 0.00 C ATOM 165 SG CYS A 11 -0.020 0.846 4.149 1.00 0.00 S ATOM 0 H CYS A 11 -0.607 2.989 1.590 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.109 0.523 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.337 2.843 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.331 1.486 4.368 1.00 0.00 H new ATOM 170 N PHE A 12 -4.253 1.493 1.641 1.00 0.00 N ATOM 171 CA PHE A 12 -5.582 1.961 1.396 1.00 0.00 C ATOM 172 C PHE A 12 -6.317 2.068 2.718 1.00 0.00 C ATOM 173 O PHE A 12 -6.104 1.226 3.604 1.00 0.00 O ATOM 174 CB PHE A 12 -6.311 0.999 0.446 1.00 0.00 C ATOM 175 CG PHE A 12 -5.682 0.899 -0.917 1.00 0.00 C ATOM 176 CD1 PHE A 12 -6.092 1.732 -1.941 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.675 -0.023 -1.174 1.00 0.00 C ATOM 178 CE1 PHE A 12 -5.514 1.652 -3.193 1.00 0.00 C ATOM 179 CE2 PHE A 12 -4.094 -0.107 -2.422 1.00 0.00 C ATOM 180 CZ PHE A 12 -4.514 0.731 -3.432 1.00 0.00 C ATOM 0 H PHE A 12 -4.134 0.492 1.486 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.549 2.943 0.924 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.337 0.007 0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.345 1.326 0.336 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.874 2.454 -1.760 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.343 -0.683 -0.386 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.844 2.309 -3.984 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.312 -0.828 -2.607 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.061 0.667 -4.410 1.00 0.00 H new ATOM 190 N PRO A 13 -7.157 3.120 2.883 1.00 0.00 N ATOM 191 CA PRO A 13 -7.951 3.380 4.109 1.00 0.00 C ATOM 192 C PRO A 13 -8.649 2.145 4.714 1.00 0.00 C ATOM 193 O PRO A 13 -8.807 2.050 5.943 1.00 0.00 O ATOM 194 CB PRO A 13 -8.999 4.385 3.635 1.00 0.00 C ATOM 195 CG PRO A 13 -8.332 5.145 2.543 1.00 0.00 C ATOM 196 CD PRO A 13 -7.369 4.194 1.877 1.00 0.00 C ATOM 0 HA PRO A 13 -7.299 3.723 4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.896 3.881 3.275 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.308 5.046 4.445 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.065 5.517 1.827 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -7.806 6.013 2.941 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.781 3.795 0.950 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.433 4.690 1.622 1.00 0.00 H new ATOM 204 N ASP A 14 -9.050 1.206 3.878 1.00 0.00 N ATOM 205 CA ASP A 14 -9.747 0.001 4.350 1.00 0.00 C ATOM 206 C ASP A 14 -8.788 -1.034 4.955 1.00 0.00 C ATOM 207 O ASP A 14 -9.221 -2.085 5.433 1.00 0.00 O ATOM 208 CB ASP A 14 -10.624 -0.641 3.261 1.00 0.00 C ATOM 209 CG ASP A 14 -9.850 -1.231 2.108 1.00 0.00 C ATOM 210 OD1 ASP A 14 -9.529 -2.422 2.141 1.00 0.00 O ATOM 211 OD2 ASP A 14 -9.592 -0.516 1.121 1.00 0.00 O ATOM 0 H ASP A 14 -8.910 1.244 2.868 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.410 0.341 5.146 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.231 -1.425 3.715 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.312 0.111 2.875 1.00 0.00 H new