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 112:sc= 2.25 USER MOD Set 1.2: A 6 SER OG : rot 74:sc= 1.05 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.801 (180deg=-0.801) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.560 -0.835 2.501 1.00 0.00 N ATOM 2 CA GLY A 1 6.888 0.006 3.470 1.00 0.00 C ATOM 3 C GLY A 1 5.631 0.640 2.911 1.00 0.00 C ATOM 4 O GLY A 1 4.729 1.017 3.661 1.00 0.00 O ATOM 0 H2 GLY A 1 8.414 -1.246 2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.633 -0.588 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.570 0.789 3.802 1.00 0.00 H new ATOM 8 N ARG A 2 5.576 0.766 1.591 1.00 0.00 N ATOM 9 CA ARG A 2 4.428 1.366 0.922 1.00 0.00 C ATOM 10 C ARG A 2 3.163 0.538 1.117 1.00 0.00 C ATOM 11 O ARG A 2 3.218 -0.680 1.283 1.00 0.00 O ATOM 12 CB ARG A 2 4.718 1.550 -0.567 1.00 0.00 C ATOM 13 CG ARG A 2 5.446 2.845 -0.885 1.00 0.00 C ATOM 14 CD ARG A 2 6.037 2.823 -2.283 1.00 0.00 C ATOM 15 NE ARG A 2 7.248 2.011 -2.340 1.00 0.00 N ATOM 16 CZ ARG A 2 7.922 1.731 -3.449 1.00 0.00 C ATOM 17 NH1 ARG A 2 7.478 2.148 -4.632 1.00 0.00 N ATOM 18 NH2 ARG A 2 9.041 1.027 -3.366 1.00 0.00 N ATOM 0 H ARG A 2 6.316 0.459 0.960 1.00 0.00 H new ATOM 0 HA ARG A 2 4.256 2.342 1.375 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.316 0.710 -0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.778 1.526 -1.118 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.755 3.683 -0.794 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.240 3.006 -0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.301 2.430 -2.984 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.265 3.841 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 2 7.603 1.630 -1.463 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.614 2.687 -4.691 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.002 1.929 -5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.376 0.707 -2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.568 0.805 -4.211 1.00 0.00 H new HETATM 32 N ABA A 3 2.023 1.210 1.103 1.00 0.00 N HETATM 33 CA ABA A 3 0.740 0.552 1.282 1.00 0.00 C HETATM 34 C ABA A 3 -0.340 1.319 0.532 1.00 0.00 C HETATM 35 O ABA A 3 -0.395 2.546 0.601 1.00 0.00 O HETATM 36 CB ABA A 3 0.388 0.470 2.770 1.00 0.00 C HETATM 37 CG ABA A 3 -0.517 -0.691 3.116 1.00 0.00 C HETATM 0 HG3 ABA A 3 -0.028 -1.627 2.846 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.453 -0.599 2.565 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.723 -0.685 4.186 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.096 1.399 3.072 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.308 0.387 3.348 1.00 0.00 H new HETATM 0 HA ABA A 3 0.803 -0.460 0.883 1.00 0.00 H new HETATM 0 H ABA A 3 2.087 2.057 0.539 1.00 0.00 H new ATOM 45 N THR A 4 -1.183 0.598 -0.193 1.00 0.00 N ATOM 46 CA THR A 4 -2.250 1.224 -0.956 1.00 0.00 C ATOM 47 C THR A 4 -3.380 1.678 -0.036 1.00 0.00 C ATOM 48 O THR A 4 -3.699 1.007 0.946 1.00 0.00 O ATOM 49 CB THR A 4 -2.819 0.272 -2.028 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.323 -0.920 -1.414 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.754 -0.093 -3.050 1.00 0.00 C ATOM 0 H THR A 4 -1.148 -0.419 -0.268 1.00 0.00 H new ATOM 0 HA THR A 4 -1.817 2.090 -1.456 1.00 0.00 H new ATOM 0 HB THR A 4 -3.632 0.788 -2.540 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.298 -0.948 -1.506 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.180 -0.765 -3.795 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.395 0.812 -3.540 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.923 -0.588 -2.548 1.00 0.00 H new ATOM 59 N LYS A 5 -3.986 2.814 -0.363 1.00 0.00 N ATOM 60 CA LYS A 5 -5.091 3.356 0.424 1.00 0.00 C ATOM 61 C LYS A 5 -6.402 2.662 0.053 1.00 0.00 C ATOM 62 O LYS A 5 -7.429 3.304 -0.166 1.00 0.00 O ATOM 63 CB LYS A 5 -5.204 4.872 0.216 1.00 0.00 C ATOM 64 CG LYS A 5 -5.366 5.289 -1.240 1.00 0.00 C ATOM 65 CD LYS A 5 -5.599 6.786 -1.365 1.00 0.00 C ATOM 66 CE LYS A 5 -5.835 7.194 -2.811 1.00 0.00 C ATOM 67 NZ LYS A 5 -6.115 8.650 -2.939 1.00 0.00 N ATOM 0 H LYS A 5 -3.730 3.381 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.890 3.168 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.055 5.244 0.786 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.314 5.351 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.474 5.010 -1.801 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.204 4.750 -1.683 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.459 7.073 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.737 7.324 -0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.959 6.939 -3.408 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.673 6.626 -3.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.270 8.887 -3.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.966 8.889 -2.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.305 9.192 -2.576 1.00 0.00 H new ATOM 81 N SER A 6 -6.347 1.346 -0.022 1.00 0.00 N ATOM 82 CA SER A 6 -7.503 0.541 -0.368 1.00 0.00 C ATOM 83 C SER A 6 -7.807 -0.447 0.750 1.00 0.00 C ATOM 84 O SER A 6 -7.073 -0.521 1.731 1.00 0.00 O ATOM 85 CB SER A 6 -7.235 -0.210 -1.675 1.00 0.00 C ATOM 86 OG SER A 6 -6.044 -0.982 -1.583 1.00 0.00 O ATOM 0 H SER A 6 -5.501 0.805 0.155 1.00 0.00 H new ATOM 0 HA SER A 6 -8.366 1.194 -0.501 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.078 -0.861 -1.904 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.149 0.501 -2.497 1.00 0.00 H new ATOM 0 HG SER A 6 -6.207 -1.769 -1.022 1.00 0.00 H new ATOM 92 N ILE A 7 -8.874 -1.216 0.589 1.00 0.00 N ATOM 93 CA ILE A 7 -9.256 -2.214 1.576 1.00 0.00 C ATOM 94 C ILE A 7 -9.586 -3.525 0.870 1.00 0.00 C ATOM 95 O ILE A 7 -10.538 -3.593 0.093 1.00 0.00 O ATOM 96 CB ILE A 7 -10.477 -1.762 2.417 1.00 0.00 C ATOM 97 CG1 ILE A 7 -10.132 -0.529 3.260 1.00 0.00 C ATOM 98 CG2 ILE A 7 -10.970 -2.896 3.311 1.00 0.00 C ATOM 99 CD1 ILE A 7 -9.073 -0.781 4.315 1.00 0.00 C ATOM 0 H ILE A 7 -9.493 -1.167 -0.220 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.414 -2.348 2.256 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.278 -1.494 1.728 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.789 0.267 2.598 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.038 -0.170 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.827 -2.555 3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.264 -3.745 2.693 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.171 -3.199 3.988 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.885 0.139 4.869 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -9.420 -1.553 5.002 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.152 -1.110 3.834 1.00 0.00 H new ATOM 111 N PRO A 8 -8.805 -4.587 1.126 1.00 0.00 N ATOM 112 CA PRO A 8 -7.660 -4.542 2.042 1.00 0.00 C ATOM 113 C PRO A 8 -6.461 -3.797 1.445 1.00 0.00 C ATOM 114 O PRO A 8 -6.264 -3.794 0.227 1.00 0.00 O ATOM 115 CB PRO A 8 -7.324 -6.020 2.255 1.00 0.00 C ATOM 116 CG PRO A 8 -7.780 -6.693 1.007 1.00 0.00 C ATOM 117 CD PRO A 8 -8.983 -5.924 0.529 1.00 0.00 C ATOM 0 HA PRO A 8 -7.893 -4.005 2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.256 -6.164 2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.835 -6.420 3.131 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.992 -6.691 0.254 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.035 -7.735 1.198 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.020 -5.875 -0.559 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.912 -6.389 0.859 1.00 0.00 H new ATOM 125 N PRO A 9 -5.658 -3.140 2.293 1.00 0.00 N ATOM 126 CA PRO A 9 -4.488 -2.384 1.849 1.00 0.00 C ATOM 127 C PRO A 9 -3.340 -3.297 1.430 1.00 0.00 C ATOM 128 O PRO A 9 -2.894 -4.146 2.204 1.00 0.00 O ATOM 129 CB PRO A 9 -4.085 -1.559 3.084 1.00 0.00 C ATOM 130 CG PRO A 9 -5.172 -1.762 4.089 1.00 0.00 C ATOM 131 CD PRO A 9 -5.824 -3.070 3.748 1.00 0.00 C ATOM 0 HA PRO A 9 -4.713 -1.774 0.974 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.124 -1.890 3.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.980 -0.504 2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.767 -1.782 5.101 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.894 -0.946 4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.341 -3.907 4.252 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.875 -3.087 4.037 1.00 0.00 H new ATOM 139 N ILE A 10 -2.852 -3.108 0.213 1.00 0.00 N ATOM 140 CA ILE A 10 -1.747 -3.904 -0.291 1.00 0.00 C ATOM 141 C ILE A 10 -0.436 -3.360 0.263 1.00 0.00 C ATOM 142 O ILE A 10 -0.106 -2.190 0.064 1.00 0.00 O ATOM 143 CB ILE A 10 -1.692 -3.923 -1.844 1.00 0.00 C ATOM 144 CG1 ILE A 10 -2.869 -4.715 -2.431 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.374 -4.513 -2.333 1.00 0.00 C ATOM 146 CD1 ILE A 10 -4.189 -3.974 -2.424 1.00 0.00 C ATOM 0 H ILE A 10 -3.205 -2.410 -0.442 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.902 -4.931 0.041 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.764 -2.891 -2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.628 -4.993 -3.457 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.984 -5.642 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.359 -4.516 -3.423 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.455 -3.911 -1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.274 -5.535 -1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.964 -4.607 -2.856 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.458 -3.720 -1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.097 -3.061 -3.012 1.00 0.00 H new HETATM 158 N ABA A 11 0.296 -4.207 0.967 1.00 0.00 N HETATM 159 CA ABA A 11 1.565 -3.807 1.555 1.00 0.00 C HETATM 160 C ABA A 11 2.719 -4.154 0.627 1.00 0.00 C HETATM 161 O ABA A 11 2.870 -5.303 0.216 1.00 0.00 O HETATM 162 CB ABA A 11 1.767 -4.488 2.911 1.00 0.00 C HETATM 163 CG ABA A 11 0.728 -4.108 3.943 1.00 0.00 C HETATM 0 HG3 ABA A 11 -0.262 -4.389 3.583 1.00 0.00 H new HETATM 0 HG2 ABA A 11 0.760 -3.032 4.113 1.00 0.00 H new HETATM 0 HG1 ABA A 11 0.936 -4.629 4.878 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.756 -4.232 3.292 1.00 0.00 H new HETATM 0 HB2 ABA A 11 1.749 -5.569 2.771 1.00 0.00 H new HETATM 0 HA ABA A 11 1.544 -2.727 1.701 1.00 0.00 H new ATOM 171 N PHE A 12 3.533 -3.160 0.312 1.00 0.00 N ATOM 172 CA PHE A 12 4.683 -3.359 -0.550 1.00 0.00 C ATOM 173 C PHE A 12 5.883 -3.776 0.288 1.00 0.00 C ATOM 174 O PHE A 12 6.047 -3.297 1.417 1.00 0.00 O ATOM 175 CB PHE A 12 5.004 -2.083 -1.339 1.00 0.00 C ATOM 176 CG PHE A 12 3.984 -1.724 -2.387 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.655 -1.514 -2.052 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.362 -1.597 -3.715 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.725 -1.184 -3.017 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.434 -1.266 -4.685 1.00 0.00 C ATOM 181 CZ PHE A 12 2.115 -1.061 -4.336 1.00 0.00 C ATOM 0 H PHE A 12 3.416 -2.202 0.643 1.00 0.00 H new ATOM 0 HA PHE A 12 4.450 -4.148 -1.266 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.096 -1.252 -0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.974 -2.203 -1.821 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.343 -1.610 -1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.393 -1.758 -3.995 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.694 -1.022 -2.741 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.742 -1.168 -5.716 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.389 -0.805 -5.093 1.00 0.00 H new ATOM 191 N PRO A 13 6.728 -4.680 -0.246 1.00 0.00 N ATOM 192 CA PRO A 13 7.926 -5.184 0.450 1.00 0.00 C ATOM 193 C PRO A 13 9.004 -4.113 0.628 1.00 0.00 C ATOM 194 O PRO A 13 10.161 -4.304 0.249 1.00 0.00 O ATOM 195 CB PRO A 13 8.428 -6.304 -0.467 1.00 0.00 C ATOM 196 CG PRO A 13 7.898 -5.957 -1.815 1.00 0.00 C ATOM 197 CD PRO A 13 6.573 -5.291 -1.579 1.00 0.00 C ATOM 0 HA PRO A 13 7.693 -5.514 1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.517 -6.354 -0.471 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.065 -7.278 -0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.581 -5.292 -2.343 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.782 -6.849 -2.430 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.359 -4.542 -2.341 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.753 -6.009 -1.599 1.00 0.00 H new ATOM 205 N ASP A 14 8.605 -2.996 1.209 1.00 0.00 N ATOM 206 CA ASP A 14 9.493 -1.875 1.457 1.00 0.00 C ATOM 207 C ASP A 14 8.885 -0.963 2.518 1.00 0.00 C ATOM 208 O ASP A 14 9.600 -0.389 3.339 1.00 0.00 O ATOM 209 CB ASP A 14 9.764 -1.089 0.160 1.00 0.00 C ATOM 210 CG ASP A 14 8.645 -0.134 -0.229 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.468 -0.551 -0.256 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.945 1.034 -0.545 1.00 0.00 O ATOM 0 H ASP A 14 7.648 -2.840 1.525 1.00 0.00 H new ATOM 0 HA ASP A 14 10.447 -2.259 1.820 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.688 -0.522 0.277 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.925 -1.796 -0.654 1.00 0.00 H new TER 217 ASP A 14