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 -169:sc= 1.03 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= -0.515 USER MOD Single : A 1 GLY N :NH3+ 169:sc= -0.371 (180deg=-0.5) USER MOD Single : A 5 LYS NZ :NH3+ 169:sc=-0.00497 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.426 -1.796 1.776 1.00 0.00 N ATOM 2 CA GLY A 1 -7.782 -2.720 2.685 1.00 0.00 C ATOM 3 C GLY A 1 -6.488 -3.254 2.114 1.00 0.00 C ATOM 4 O GLY A 1 -5.867 -4.143 2.683 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.390 -1.595 2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.583 -2.219 3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.456 -3.550 2.899 1.00 0.00 H new ATOM 8 N ARG A 2 -6.089 -2.714 0.986 1.00 0.00 N ATOM 9 CA ARG A 2 -4.879 -3.139 0.313 1.00 0.00 C ATOM 10 C ARG A 2 -3.729 -2.184 0.631 1.00 0.00 C ATOM 11 O ARG A 2 -3.852 -0.982 0.456 1.00 0.00 O ATOM 12 CB ARG A 2 -5.120 -3.223 -1.210 1.00 0.00 C ATOM 13 CG ARG A 2 -3.888 -3.597 -2.031 1.00 0.00 C ATOM 14 CD ARG A 2 -4.210 -3.746 -3.518 1.00 0.00 C ATOM 15 NE ARG A 2 -4.790 -2.520 -4.100 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.764 -2.187 -5.401 1.00 0.00 C ATOM 17 NH1 ARG A 2 -4.217 -3.001 -6.300 1.00 0.00 N ATOM 18 NH2 ARG A 2 -5.325 -1.055 -5.798 1.00 0.00 N ATOM 0 H ARG A 2 -6.593 -1.967 0.507 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.605 -4.131 0.673 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.903 -3.957 -1.400 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.494 -2.260 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.121 -2.833 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.473 -4.532 -1.655 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.300 -4.005 -4.059 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.907 -4.573 -3.654 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.249 -1.871 -3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.811 -3.889 -6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.203 -2.737 -7.285 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.773 -0.442 -5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.309 -0.796 -6.785 1.00 0.00 H new ATOM 32 N ALA A 3 -2.651 -2.721 1.122 1.00 0.00 N ATOM 33 CA ALA A 3 -1.449 -1.964 1.425 1.00 0.00 C ATOM 34 C ALA A 3 -0.271 -2.549 0.683 1.00 0.00 C ATOM 35 O ALA A 3 -0.098 -3.774 0.655 1.00 0.00 O ATOM 36 CB ALA A 3 -1.197 -1.948 2.940 1.00 0.00 C ATOM 0 H ALA A 3 -2.570 -3.716 1.331 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.583 -0.933 1.096 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.293 -1.377 3.152 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.045 -1.486 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.074 -2.970 3.299 1.00 0.00 H new ATOM 41 N THR A 4 0.515 -1.700 0.063 1.00 0.00 N ATOM 42 CA THR A 4 1.648 -2.162 -0.676 1.00 0.00 C ATOM 43 C THR A 4 2.817 -2.444 0.263 1.00 0.00 C ATOM 44 O THR A 4 3.061 -1.693 1.215 1.00 0.00 O ATOM 45 CB THR A 4 2.059 -1.173 -1.805 1.00 0.00 C ATOM 46 OG1 THR A 4 2.364 0.122 -1.269 1.00 0.00 O ATOM 47 CG2 THR A 4 0.942 -1.036 -2.824 1.00 0.00 C ATOM 0 H THR A 4 0.384 -0.688 0.060 1.00 0.00 H new ATOM 0 HA THR A 4 1.362 -3.093 -1.166 1.00 0.00 H new ATOM 0 HB THR A 4 2.948 -1.577 -2.289 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.449 0.767 -2.001 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.246 -0.341 -3.606 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.731 -2.010 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.045 -0.659 -2.332 1.00 0.00 H new ATOM 55 N LYS A 5 3.504 -3.544 0.020 1.00 0.00 N ATOM 56 CA LYS A 5 4.650 -3.942 0.836 1.00 0.00 C ATOM 57 C LYS A 5 5.930 -3.260 0.349 1.00 0.00 C ATOM 58 O LYS A 5 7.018 -3.502 0.866 1.00 0.00 O ATOM 59 CB LYS A 5 4.812 -5.468 0.806 1.00 0.00 C ATOM 60 CG LYS A 5 5.017 -6.033 -0.591 1.00 0.00 C ATOM 61 CD LYS A 5 5.099 -7.544 -0.579 1.00 0.00 C ATOM 62 CE LYS A 5 5.233 -8.093 -1.989 1.00 0.00 C ATOM 63 NZ LYS A 5 6.470 -7.641 -2.655 1.00 0.00 N ATOM 0 H LYS A 5 3.290 -4.188 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 5 4.468 -3.625 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.662 -5.747 1.429 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.928 -5.927 1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.195 -5.719 -1.235 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.932 -5.623 -1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.952 -7.861 0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.207 -7.956 -0.108 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.220 -9.182 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.371 -7.782 -2.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.610 -8.182 -3.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.392 -6.629 -2.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.281 -7.793 -2.021 1.00 0.00 H new ATOM 77 N SER A 6 5.785 -2.424 -0.641 1.00 0.00 N ATOM 78 CA SER A 6 6.869 -1.691 -1.204 1.00 0.00 C ATOM 79 C SER A 6 7.086 -0.380 -0.447 1.00 0.00 C ATOM 80 O SER A 6 6.319 -0.044 0.463 1.00 0.00 O ATOM 81 CB SER A 6 6.560 -1.459 -2.681 1.00 0.00 C ATOM 82 OG SER A 6 5.155 -1.224 -2.871 1.00 0.00 O ATOM 0 H SER A 6 4.886 -2.234 -1.084 1.00 0.00 H new ATOM 0 HA SER A 6 7.800 -2.251 -1.116 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.130 -0.606 -3.048 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.872 -2.325 -3.264 1.00 0.00 H new ATOM 0 HG SER A 6 4.974 -1.075 -3.823 1.00 0.00 H new ATOM 88 N ILE A 7 8.139 0.328 -0.781 1.00 0.00 N ATOM 89 CA ILE A 7 8.421 1.608 -0.167 1.00 0.00 C ATOM 90 C ILE A 7 8.508 2.673 -1.268 1.00 0.00 C ATOM 91 O ILE A 7 9.241 2.482 -2.253 1.00 0.00 O ATOM 92 CB ILE A 7 9.746 1.571 0.672 1.00 0.00 C ATOM 93 CG1 ILE A 7 9.646 0.517 1.794 1.00 0.00 C ATOM 94 CG2 ILE A 7 10.064 2.945 1.264 1.00 0.00 C ATOM 95 CD1 ILE A 7 10.887 0.403 2.660 1.00 0.00 C ATOM 0 H ILE A 7 8.822 0.037 -1.481 1.00 0.00 H new ATOM 0 HA ILE A 7 7.615 1.852 0.525 1.00 0.00 H new ATOM 0 HB ILE A 7 10.559 1.294 0.001 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.795 0.761 2.430 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.440 -0.455 1.345 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.988 2.888 1.840 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.183 3.670 0.458 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.248 3.258 1.916 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.730 -0.360 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.739 0.126 2.040 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.084 1.361 3.141 1.00 0.00 H new ATOM 107 N PRO A 8 7.770 3.799 -1.149 1.00 0.00 N ATOM 108 CA PRO A 8 6.887 4.091 0.001 1.00 0.00 C ATOM 109 C PRO A 8 5.580 3.275 -0.022 1.00 0.00 C ATOM 110 O PRO A 8 4.997 3.051 -1.088 1.00 0.00 O ATOM 111 CB PRO A 8 6.581 5.584 -0.163 1.00 0.00 C ATOM 112 CG PRO A 8 6.687 5.833 -1.628 1.00 0.00 C ATOM 113 CD PRO A 8 7.741 4.888 -2.147 1.00 0.00 C ATOM 0 HA PRO A 8 7.361 3.831 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.586 5.827 0.209 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.289 6.197 0.395 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.731 5.657 -2.122 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.963 6.869 -1.827 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.487 4.513 -3.139 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.711 5.379 -2.230 1.00 0.00 H new ATOM 121 N PRO A 9 5.131 2.792 1.146 1.00 0.00 N ATOM 122 CA PRO A 9 3.895 2.023 1.250 1.00 0.00 C ATOM 123 C PRO A 9 2.661 2.889 0.994 1.00 0.00 C ATOM 124 O PRO A 9 2.470 3.947 1.620 1.00 0.00 O ATOM 125 CB PRO A 9 3.904 1.498 2.692 1.00 0.00 C ATOM 126 CG PRO A 9 4.779 2.443 3.438 1.00 0.00 C ATOM 127 CD PRO A 9 5.802 2.937 2.455 1.00 0.00 C ATOM 0 HA PRO A 9 3.846 1.227 0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.898 1.477 3.111 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.291 0.480 2.739 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.199 3.271 3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.259 1.946 4.281 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.077 3.973 2.651 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.719 2.349 2.502 1.00 0.00 H new ATOM 135 N ILE A 10 1.858 2.456 0.070 1.00 0.00 N ATOM 136 CA ILE A 10 0.645 3.131 -0.291 1.00 0.00 C ATOM 137 C ILE A 10 -0.496 2.286 0.211 1.00 0.00 C ATOM 138 O ILE A 10 -0.537 1.068 -0.052 1.00 0.00 O ATOM 139 CB ILE A 10 0.532 3.299 -1.840 1.00 0.00 C ATOM 140 CG1 ILE A 10 1.738 4.082 -2.403 1.00 0.00 C ATOM 141 CG2 ILE A 10 -0.783 3.972 -2.238 1.00 0.00 C ATOM 142 CD1 ILE A 10 1.908 5.486 -1.838 1.00 0.00 C ATOM 0 H ILE A 10 2.030 1.606 -0.466 1.00 0.00 H new ATOM 0 HA ILE A 10 0.628 4.129 0.148 1.00 0.00 H new ATOM 0 HB ILE A 10 0.539 2.300 -2.276 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.647 3.513 -2.205 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.635 4.151 -3.486 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.827 4.072 -3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.621 3.365 -1.896 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.840 4.959 -1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.780 5.958 -2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.019 6.077 -2.059 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.047 5.429 -0.758 1.00 0.00 H new ATOM 154 N ALA A 11 -1.379 2.875 0.973 1.00 0.00 N ATOM 155 CA ALA A 11 -2.470 2.125 1.504 1.00 0.00 C ATOM 156 C ALA A 11 -3.770 2.586 0.954 1.00 0.00 C ATOM 157 O ALA A 11 -4.105 3.772 0.993 1.00 0.00 O ATOM 158 CB ALA A 11 -2.490 2.074 3.030 1.00 0.00 C ATOM 0 H ALA A 11 -1.360 3.861 1.234 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.312 1.098 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.346 1.488 3.363 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.571 1.612 3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.567 3.086 3.427 1.00 0.00 H new ATOM 163 N PHE A 12 -4.485 1.655 0.456 1.00 0.00 N ATOM 164 CA PHE A 12 -5.741 1.868 -0.199 1.00 0.00 C ATOM 165 C PHE A 12 -6.852 1.560 0.777 1.00 0.00 C ATOM 166 O PHE A 12 -6.808 0.509 1.436 1.00 0.00 O ATOM 167 CB PHE A 12 -5.862 0.955 -1.419 1.00 0.00 C ATOM 168 CG PHE A 12 -4.764 1.117 -2.439 1.00 0.00 C ATOM 169 CD1 PHE A 12 -4.853 2.084 -3.412 1.00 0.00 C ATOM 170 CD2 PHE A 12 -3.650 0.290 -2.426 1.00 0.00 C ATOM 171 CE1 PHE A 12 -3.862 2.231 -4.355 1.00 0.00 C ATOM 172 CE2 PHE A 12 -2.650 0.432 -3.367 1.00 0.00 C ATOM 173 CZ PHE A 12 -2.759 1.405 -4.334 1.00 0.00 C ATOM 0 H PHE A 12 -4.210 0.673 0.488 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.809 2.904 -0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.875 -0.081 -1.081 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.820 1.144 -1.903 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.713 2.737 -3.437 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.564 -0.476 -1.669 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.949 2.995 -5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.787 -0.217 -3.344 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.982 1.521 -5.075 1.00 0.00 H new ATOM 183 N PRO A 13 -7.858 2.452 0.909 1.00 0.00 N ATOM 184 CA PRO A 13 -8.988 2.281 1.854 1.00 0.00 C ATOM 185 C PRO A 13 -9.809 0.990 1.625 1.00 0.00 C ATOM 186 O PRO A 13 -10.686 0.659 2.412 1.00 0.00 O ATOM 187 CB PRO A 13 -9.857 3.526 1.630 1.00 0.00 C ATOM 188 CG PRO A 13 -9.434 4.066 0.309 1.00 0.00 C ATOM 189 CD PRO A 13 -7.987 3.709 0.146 1.00 0.00 C ATOM 0 HA PRO A 13 -8.621 2.180 2.875 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.917 3.271 1.630 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.705 4.259 2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.032 3.637 -0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.574 5.146 0.269 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.722 3.572 -0.902 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.334 4.488 0.540 1.00 0.00 H new ATOM 197 N ASP A 14 -9.511 0.272 0.541 1.00 0.00 N ATOM 198 CA ASP A 14 -10.144 -1.026 0.268 1.00 0.00 C ATOM 199 C ASP A 14 -9.603 -2.070 1.231 1.00 0.00 C ATOM 200 O ASP A 14 -10.238 -3.101 1.477 1.00 0.00 O ATOM 201 CB ASP A 14 -9.871 -1.521 -1.165 1.00 0.00 C ATOM 202 CG ASP A 14 -10.418 -0.633 -2.250 1.00 0.00 C ATOM 203 OD1 ASP A 14 -9.630 0.078 -2.901 1.00 0.00 O ATOM 204 OD2 ASP A 14 -11.642 -0.632 -2.482 1.00 0.00 O ATOM 0 H ASP A 14 -8.835 0.565 -0.165 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.218 -0.887 0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.794 -1.619 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.299 -2.517 -1.279 1.00 0.00 H new