USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 H2 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0221 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.477 -1.705 0.292 1.00 0.00 N ATOM 2 CA GLY A 1 -7.998 -2.938 -0.243 1.00 0.00 C ATOM 3 C GLY A 1 -6.543 -3.222 0.018 1.00 0.00 C ATOM 4 O GLY A 1 -6.176 -3.683 1.098 1.00 0.00 O ATOM 0 H3 GLY A 1 -9.486 -1.596 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.592 -3.752 0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.165 -2.939 -1.320 1.00 0.00 H new ATOM 8 N ARG A 2 -5.710 -2.947 -0.948 1.00 0.00 N ATOM 9 CA ARG A 2 -4.319 -3.357 -0.872 1.00 0.00 C ATOM 10 C ARG A 2 -3.379 -2.226 -0.513 1.00 0.00 C ATOM 11 O ARG A 2 -3.648 -1.062 -0.769 1.00 0.00 O ATOM 12 CB ARG A 2 -3.844 -3.982 -2.190 1.00 0.00 C ATOM 13 CG ARG A 2 -4.629 -5.198 -2.650 1.00 0.00 C ATOM 14 CD ARG A 2 -3.997 -5.819 -3.890 1.00 0.00 C ATOM 15 NE ARG A 2 -3.880 -4.863 -5.010 1.00 0.00 N ATOM 16 CZ ARG A 2 -3.165 -5.075 -6.132 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.487 -6.205 -6.285 1.00 0.00 N ATOM 18 NH2 ARG A 2 -3.122 -4.146 -7.087 1.00 0.00 N ATOM 0 H ARG A 2 -5.961 -2.443 -1.798 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.287 -4.096 -0.071 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.891 -3.223 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.797 -4.265 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.667 -5.936 -1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.658 -4.910 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.007 -6.199 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.594 -6.674 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.378 -3.976 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.507 -6.915 -5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.946 -6.364 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.632 -3.270 -6.970 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.579 -4.311 -7.935 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.296 -2.601 0.090 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.193 -1.739 0.385 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.176 -1.253 1.840 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.240 -0.190 2.012 1.00 0.00 N HETATM 36 ND RVJ A 3 1.123 -0.294 2.303 1.00 0.00 N HETATM 37 NE RVJ A 3 1.639 0.879 2.260 1.00 0.00 N HETATM 38 C RVJ A 3 0.070 -2.471 0.049 1.00 0.00 C HETATM 39 O RVJ A 3 0.449 -3.428 0.733 1.00 0.00 O ATOM 44 N THR A 4 0.697 -2.050 -0.997 1.00 0.00 N ATOM 45 CA THR A 4 1.883 -2.680 -1.468 1.00 0.00 C ATOM 46 C THR A 4 3.079 -2.142 -0.682 1.00 0.00 C ATOM 47 O THR A 4 3.254 -0.919 -0.555 1.00 0.00 O ATOM 48 CB THR A 4 2.055 -2.352 -2.953 1.00 0.00 C ATOM 49 OG1 THR A 4 0.769 -2.478 -3.605 1.00 0.00 O ATOM 50 CG2 THR A 4 3.043 -3.311 -3.607 1.00 0.00 C ATOM 0 H THR A 4 0.397 -1.250 -1.555 1.00 0.00 H new ATOM 0 HA THR A 4 1.817 -3.760 -1.334 1.00 0.00 H new ATOM 0 HB THR A 4 2.440 -1.337 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 4 0.863 -2.269 -4.558 1.00 0.00 H new ATOM 0 HG21 THR A 4 3.150 -3.060 -4.662 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.012 -3.228 -3.114 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.675 -4.333 -3.513 1.00 0.00 H new ATOM 58 N LYS A 5 3.883 -3.032 -0.144 1.00 0.00 N ATOM 59 CA LYS A 5 5.039 -2.634 0.607 1.00 0.00 C ATOM 60 C LYS A 5 6.213 -2.498 -0.322 1.00 0.00 C ATOM 61 O LYS A 5 7.030 -3.406 -0.496 1.00 0.00 O ATOM 62 CB LYS A 5 5.375 -3.552 1.811 1.00 0.00 C ATOM 63 CG LYS A 5 4.290 -3.634 2.904 1.00 0.00 C ATOM 64 CD LYS A 5 3.190 -4.647 2.585 1.00 0.00 C ATOM 65 CE LYS A 5 3.723 -6.077 2.663 1.00 0.00 C ATOM 66 NZ LYS A 5 2.698 -7.101 2.360 1.00 0.00 N ATOM 0 H LYS A 5 3.751 -4.041 -0.217 1.00 0.00 H new ATOM 0 HA LYS A 5 4.802 -1.671 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.566 -4.558 1.437 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.300 -3.200 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.757 -3.901 3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.841 -2.649 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.364 -4.524 3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.794 -4.457 1.588 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.553 -6.186 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.121 -6.255 3.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.122 -8.048 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.916 -7.021 3.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.335 -6.954 1.396 1.00 0.00 H new ATOM 80 N SER A 6 6.189 -1.427 -1.020 1.00 0.00 N ATOM 81 CA SER A 6 7.200 -1.021 -1.930 1.00 0.00 C ATOM 82 C SER A 6 7.117 0.474 -1.924 1.00 0.00 C ATOM 83 O SER A 6 6.016 1.012 -1.943 1.00 0.00 O ATOM 84 CB SER A 6 6.912 -1.587 -3.327 1.00 0.00 C ATOM 85 OG SER A 6 6.793 -3.006 -3.282 1.00 0.00 O ATOM 0 H SER A 6 5.415 -0.765 -0.971 1.00 0.00 H new ATOM 0 HA SER A 6 8.192 -1.378 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.992 -1.152 -3.718 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.713 -1.306 -4.011 1.00 0.00 H new ATOM 0 HG SER A 6 6.608 -3.347 -4.182 1.00 0.00 H new ATOM 91 N ILE A 7 8.217 1.142 -1.851 1.00 0.00 N ATOM 92 CA ILE A 7 8.185 2.569 -1.671 1.00 0.00 C ATOM 93 C ILE A 7 8.431 3.308 -2.979 1.00 0.00 C ATOM 94 O ILE A 7 9.112 2.785 -3.865 1.00 0.00 O ATOM 95 CB ILE A 7 9.174 3.019 -0.573 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.614 2.645 -0.952 1.00 0.00 C ATOM 97 CG2 ILE A 7 8.776 2.363 0.749 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.664 3.077 0.050 1.00 0.00 C ATOM 0 H ILE A 7 9.150 0.734 -1.912 1.00 0.00 H new ATOM 0 HA ILE A 7 7.181 2.831 -1.338 1.00 0.00 H new ATOM 0 HB ILE A 7 9.132 4.103 -0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.673 1.564 -1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.848 3.091 -1.919 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.468 2.674 1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 7 7.764 2.668 1.016 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.812 1.279 0.642 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.650 2.771 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.639 4.161 0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.461 2.610 1.014 1.00 0.00 H new ATOM 110 N PRO A 8 7.810 4.486 -3.174 1.00 0.00 N ATOM 111 CA PRO A 8 6.834 5.077 -2.228 1.00 0.00 C ATOM 112 C PRO A 8 5.552 4.217 -2.153 1.00 0.00 C ATOM 113 O PRO A 8 4.994 3.831 -3.190 1.00 0.00 O ATOM 114 CB PRO A 8 6.538 6.459 -2.837 1.00 0.00 C ATOM 115 CG PRO A 8 7.653 6.702 -3.790 1.00 0.00 C ATOM 116 CD PRO A 8 8.025 5.355 -4.323 1.00 0.00 C ATOM 0 HA PRO A 8 7.210 5.136 -1.207 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.574 6.469 -3.346 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.500 7.230 -2.068 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.344 7.370 -4.594 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.500 7.174 -3.291 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.402 5.068 -5.170 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.060 5.326 -4.665 1.00 0.00 H new ATOM 124 N PRO A 9 5.075 3.919 -0.936 1.00 0.00 N ATOM 125 CA PRO A 9 3.998 2.954 -0.715 1.00 0.00 C ATOM 126 C PRO A 9 2.622 3.420 -1.181 1.00 0.00 C ATOM 127 O PRO A 9 2.162 4.530 -0.861 1.00 0.00 O ATOM 128 CB PRO A 9 4.026 2.724 0.794 1.00 0.00 C ATOM 129 CG PRO A 9 4.572 3.982 1.362 1.00 0.00 C ATOM 130 CD PRO A 9 5.513 4.539 0.330 1.00 0.00 C ATOM 0 HA PRO A 9 4.161 2.052 -1.304 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.028 2.516 1.181 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.652 1.870 1.052 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.772 4.689 1.580 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.093 3.791 2.300 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.452 5.626 0.282 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.549 4.287 0.559 1.00 0.00 H new ATOM 138 N ILE A 10 1.988 2.577 -1.958 1.00 0.00 N ATOM 139 CA ILE A 10 0.662 2.832 -2.452 1.00 0.00 C ATOM 140 C ILE A 10 -0.306 1.967 -1.674 1.00 0.00 C ATOM 141 O ILE A 10 -0.313 0.725 -1.832 1.00 0.00 O ATOM 142 CB ILE A 10 0.546 2.467 -3.958 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.591 3.224 -4.770 1.00 0.00 C ATOM 144 CG2 ILE A 10 -0.857 2.782 -4.480 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.645 2.830 -6.224 1.00 0.00 C ATOM 0 H ILE A 10 2.383 1.688 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 10 0.438 3.892 -2.332 1.00 0.00 H new ATOM 0 HB ILE A 10 0.725 1.397 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.385 4.292 -4.702 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.572 3.059 -4.323 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.920 2.520 -5.536 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.592 2.205 -3.919 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.060 3.846 -4.357 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.413 3.414 -6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.883 1.769 -6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.678 3.021 -6.689 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.711 1.768 1.961 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.461 1.126 1.814 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.769 1.766 1.436 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.053 1.845 -0.072 1.00 0.00 C HETATM 161 C 2AG A 11 -3.416 2.398 -0.277 1.00 0.00 C HETATM 162 O 2AG A 11 -3.609 3.608 -0.436 1.00 0.00 O HETATM 163 N 2AG A 11 -1.075 2.576 -0.811 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.577 1.210 1.912 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.792 2.776 1.846 1.00 0.00 H new HETATM 0 HA 2AG A 11 -1.995 0.831 -0.468 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.766 2.845 1.803 1.00 0.00 H new ATOM 169 N PHE A 12 -4.333 1.512 -0.330 1.00 0.00 N ATOM 170 CA PHE A 12 -5.702 1.812 -0.365 1.00 0.00 C ATOM 171 C PHE A 12 -6.278 1.179 0.871 1.00 0.00 C ATOM 172 O PHE A 12 -6.128 -0.039 1.070 1.00 0.00 O ATOM 173 CB PHE A 12 -6.361 1.210 -1.607 1.00 0.00 C ATOM 174 CG PHE A 12 -5.762 1.681 -2.909 1.00 0.00 C ATOM 175 CD1 PHE A 12 -6.219 2.835 -3.518 1.00 0.00 C ATOM 176 CD2 PHE A 12 -4.736 0.974 -3.512 1.00 0.00 C ATOM 177 CE1 PHE A 12 -5.666 3.277 -4.701 1.00 0.00 C ATOM 178 CE2 PHE A 12 -4.180 1.411 -4.696 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.645 2.564 -5.289 1.00 0.00 C ATOM 0 H PHE A 12 -4.136 0.511 -0.351 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.872 2.888 -0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.285 0.124 -1.556 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.423 1.456 -1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -7.020 3.398 -3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.367 0.070 -3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.033 4.180 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.381 0.850 -5.158 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.209 2.909 -6.215 1.00 0.00 H new ATOM 189 N PRO A 13 -6.905 1.957 1.748 1.00 0.00 N ATOM 190 CA PRO A 13 -7.497 1.428 2.980 1.00 0.00 C ATOM 191 C PRO A 13 -8.629 0.455 2.671 1.00 0.00 C ATOM 192 O PRO A 13 -8.954 -0.425 3.465 1.00 0.00 O ATOM 193 CB PRO A 13 -8.032 2.672 3.700 1.00 0.00 C ATOM 194 CG PRO A 13 -7.364 3.832 3.044 1.00 0.00 C ATOM 195 CD PRO A 13 -7.082 3.413 1.633 1.00 0.00 C ATOM 0 HA PRO A 13 -6.778 0.870 3.580 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.116 2.741 3.610 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.802 2.638 4.765 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.005 4.713 3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.442 4.094 3.563 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.904 3.668 0.965 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.189 3.898 1.239 1.00 0.00 H new ATOM 203 N ASP A 14 -9.162 0.591 1.478 1.00 0.00 N ATOM 204 CA ASP A 14 -10.262 -0.230 1.008 1.00 0.00 C ATOM 205 C ASP A 14 -9.768 -1.581 0.545 1.00 0.00 C ATOM 206 O ASP A 14 -10.557 -2.518 0.415 1.00 0.00 O ATOM 207 CB ASP A 14 -10.999 0.434 -0.165 1.00 0.00 C ATOM 208 CG ASP A 14 -11.669 1.737 0.177 1.00 0.00 C ATOM 209 OD1 ASP A 14 -11.051 2.803 -0.023 1.00 0.00 O ATOM 210 OD2 ASP A 14 -12.831 1.727 0.620 1.00 0.00 O ATOM 0 H ASP A 14 -8.843 1.281 0.798 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.945 -0.347 1.849 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.288 0.606 -0.973 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -11.751 -0.258 -0.544 1.00 0.00 H new TER 215 ASP A 14