USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 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 117:sc= 2.09 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.962 USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00018 (180deg=-0.00018) USER MOD Single : A 5 LYS NZ :NH3+ -159:sc= -0.0425 (180deg=-0.475) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.461 0.956 8.198 1.00 0.00 N ATOM 2 CA GLY A 1 11.318 2.086 8.543 1.00 0.00 C ATOM 3 C GLY A 1 12.191 2.547 7.384 1.00 0.00 C ATOM 4 O GLY A 1 12.476 3.738 7.254 1.00 0.00 O ATOM 0 H2 GLY A 1 9.891 0.687 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.697 2.918 8.876 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.955 1.808 9.383 1.00 0.00 H new ATOM 8 N ARG A 2 12.618 1.596 6.550 1.00 0.00 N ATOM 9 CA ARG A 2 13.468 1.878 5.390 1.00 0.00 C ATOM 10 C ARG A 2 12.921 3.021 4.537 1.00 0.00 C ATOM 11 O ARG A 2 11.717 3.258 4.502 1.00 0.00 O ATOM 12 CB ARG A 2 13.609 0.619 4.534 1.00 0.00 C ATOM 13 CG ARG A 2 14.768 -0.275 4.947 1.00 0.00 C ATOM 14 CD ARG A 2 16.010 0.002 4.108 1.00 0.00 C ATOM 15 NE ARG A 2 16.423 1.407 4.158 1.00 0.00 N ATOM 16 CZ ARG A 2 16.892 2.021 5.247 1.00 0.00 C ATOM 17 NH1 ARG A 2 17.038 1.359 6.394 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.226 3.306 5.187 1.00 0.00 N ATOM 0 H ARG A 2 12.385 0.609 6.659 1.00 0.00 H new ATOM 0 HA ARG A 2 14.443 2.186 5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.683 0.047 4.590 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.741 0.912 3.492 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.996 -0.115 6.001 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.480 -1.321 4.839 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.829 -0.626 4.459 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.815 -0.279 3.073 1.00 0.00 H new ATOM 0 HE ARG A 2 16.347 1.954 3.301 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.790 0.371 6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 2 17.397 1.840 7.218 1.00 0.00 H new ATOM 0 HH21 ARG A 2 17.124 3.819 4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 2 17.585 3.779 6.016 1.00 0.00 H new ATOM 32 N CYS A 3 13.824 3.716 3.845 1.00 0.00 N ATOM 33 CA CYS A 3 13.456 4.832 2.973 1.00 0.00 C ATOM 34 C CYS A 3 14.397 4.892 1.771 1.00 0.00 C ATOM 35 O CYS A 3 15.608 4.705 1.914 1.00 0.00 O ATOM 36 CB CYS A 3 13.509 6.164 3.727 1.00 0.00 C ATOM 37 SG CYS A 3 12.324 6.308 5.103 1.00 0.00 S ATOM 0 H CYS A 3 14.825 3.523 3.872 1.00 0.00 H new ATOM 0 HA CYS A 3 12.434 4.666 2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.517 6.305 4.117 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.325 6.973 3.021 1.00 0.00 H new ATOM 42 N THR A 4 13.840 5.147 0.589 1.00 0.00 N ATOM 43 CA THR A 4 14.639 5.224 -0.633 1.00 0.00 C ATOM 44 C THR A 4 15.443 6.523 -0.687 1.00 0.00 C ATOM 45 O THR A 4 15.086 7.514 -0.045 1.00 0.00 O ATOM 46 CB THR A 4 13.768 5.115 -1.903 1.00 0.00 C ATOM 47 OG1 THR A 4 12.895 6.242 -1.995 1.00 0.00 O ATOM 48 CG2 THR A 4 12.944 3.833 -1.900 1.00 0.00 C ATOM 0 H THR A 4 12.842 5.303 0.451 1.00 0.00 H new ATOM 0 HA THR A 4 15.322 4.375 -0.607 1.00 0.00 H new ATOM 0 HB THR A 4 14.434 5.094 -2.765 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.108 6.756 -2.802 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.341 3.786 -2.807 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.611 2.972 -1.862 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.289 3.823 -1.029 1.00 0.00 H new ATOM 56 N LYS A 5 16.526 6.512 -1.465 1.00 0.00 N ATOM 57 CA LYS A 5 17.384 7.689 -1.621 1.00 0.00 C ATOM 58 C LYS A 5 16.862 8.612 -2.730 1.00 0.00 C ATOM 59 O LYS A 5 17.641 9.176 -3.504 1.00 0.00 O ATOM 60 CB LYS A 5 18.827 7.263 -1.925 1.00 0.00 C ATOM 61 CG LYS A 5 18.945 6.289 -3.091 1.00 0.00 C ATOM 62 CD LYS A 5 20.369 6.202 -3.621 1.00 0.00 C ATOM 63 CE LYS A 5 20.781 7.482 -4.341 1.00 0.00 C ATOM 64 NZ LYS A 5 19.853 7.825 -5.459 1.00 0.00 N ATOM 0 H LYS A 5 16.831 5.698 -1.999 1.00 0.00 H new ATOM 0 HA LYS A 5 17.368 8.242 -0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.420 8.151 -2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.256 6.804 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.616 5.300 -2.772 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.278 6.603 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.054 6.012 -2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.452 5.357 -4.304 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.807 8.306 -3.627 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.792 7.367 -4.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 20.334 8.460 -6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 19.568 6.955 -5.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 19.010 8.299 -5.077 1.00 0.00 H new ATOM 78 N SER A 6 15.538 8.763 -2.797 1.00 0.00 N ATOM 79 CA SER A 6 14.902 9.612 -3.801 1.00 0.00 C ATOM 80 C SER A 6 14.002 10.658 -3.143 1.00 0.00 C ATOM 81 O SER A 6 13.933 10.743 -1.915 1.00 0.00 O ATOM 82 CB SER A 6 14.090 8.755 -4.779 1.00 0.00 C ATOM 83 OG SER A 6 13.092 8.006 -4.105 1.00 0.00 O ATOM 0 H SER A 6 14.884 8.305 -2.163 1.00 0.00 H new ATOM 0 HA SER A 6 15.685 10.135 -4.351 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.623 9.397 -5.526 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.757 8.078 -5.312 1.00 0.00 H new ATOM 0 HG SER A 6 12.590 7.471 -4.755 1.00 0.00 H new ATOM 89 N ILE A 7 13.317 11.454 -3.967 1.00 0.00 N ATOM 90 CA ILE A 7 12.424 12.498 -3.468 1.00 0.00 C ATOM 91 C ILE A 7 11.154 12.588 -4.318 1.00 0.00 C ATOM 92 O ILE A 7 11.223 12.849 -5.521 1.00 0.00 O ATOM 93 CB ILE A 7 13.115 13.880 -3.469 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.368 13.859 -2.589 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.146 14.957 -2.995 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.187 15.132 -2.667 1.00 0.00 C ATOM 0 H ILE A 7 13.365 11.394 -4.984 1.00 0.00 H new ATOM 0 HA ILE A 7 12.163 12.226 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 7 13.420 14.112 -4.489 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.072 13.691 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.994 13.016 -2.883 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.647 15.925 -3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.284 14.990 -3.662 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.813 14.727 -1.983 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.058 15.044 -2.018 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.514 15.292 -3.694 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.578 15.977 -2.345 1.00 0.00 H new ATOM 108 N PRO A 8 9.972 12.389 -3.700 1.00 0.00 N ATOM 109 CA PRO A 8 9.854 12.077 -2.268 1.00 0.00 C ATOM 110 C PRO A 8 10.382 10.678 -1.943 1.00 0.00 C ATOM 111 O PRO A 8 10.119 9.725 -2.679 1.00 0.00 O ATOM 112 CB PRO A 8 8.345 12.156 -2.010 1.00 0.00 C ATOM 113 CG PRO A 8 7.721 11.869 -3.331 1.00 0.00 C ATOM 114 CD PRO A 8 8.655 12.441 -4.362 1.00 0.00 C ATOM 0 HA PRO A 8 10.438 12.757 -1.648 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.033 11.431 -1.259 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.057 13.141 -1.641 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.589 10.797 -3.476 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.733 12.324 -3.403 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.645 11.856 -5.282 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.381 13.461 -4.630 1.00 0.00 H new ATOM 122 N PRO A 9 11.139 10.533 -0.836 1.00 0.00 N ATOM 123 CA PRO A 9 11.696 9.238 -0.435 1.00 0.00 C ATOM 124 C PRO A 9 10.603 8.215 -0.137 1.00 0.00 C ATOM 125 O PRO A 9 9.688 8.478 0.645 1.00 0.00 O ATOM 126 CB PRO A 9 12.507 9.553 0.830 1.00 0.00 C ATOM 127 CG PRO A 9 12.692 11.035 0.826 1.00 0.00 C ATOM 128 CD PRO A 9 11.507 11.605 0.102 1.00 0.00 C ATOM 0 HA PRO A 9 12.299 8.794 -1.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.980 9.226 1.726 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.467 9.037 0.819 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.750 11.422 1.843 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.621 11.310 0.327 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.691 11.839 0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.760 12.528 -0.420 1.00 0.00 H new ATOM 136 N ILE A 10 10.707 7.047 -0.768 1.00 0.00 N ATOM 137 CA ILE A 10 9.734 5.977 -0.578 1.00 0.00 C ATOM 138 C ILE A 10 10.094 5.152 0.650 1.00 0.00 C ATOM 139 O ILE A 10 10.980 4.297 0.600 1.00 0.00 O ATOM 140 CB ILE A 10 9.664 5.054 -1.813 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.364 5.870 -3.076 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.618 3.963 -1.617 1.00 0.00 C ATOM 143 CD1 ILE A 10 8.038 6.599 -3.034 1.00 0.00 C ATOM 0 H ILE A 10 11.459 6.819 -1.418 1.00 0.00 H new ATOM 0 HA ILE A 10 8.757 6.440 -0.437 1.00 0.00 H new ATOM 0 HB ILE A 10 10.635 4.573 -1.935 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.163 6.597 -3.226 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.374 5.203 -3.938 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.587 3.325 -2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.877 3.363 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.640 4.420 -1.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.898 7.153 -3.962 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.230 5.877 -2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.030 7.292 -2.193 1.00 0.00 H new ATOM 155 N CYS A 11 9.415 5.426 1.756 1.00 0.00 N ATOM 156 CA CYS A 11 9.678 4.719 3.003 1.00 0.00 C ATOM 157 C CYS A 11 8.790 3.492 3.172 1.00 0.00 C ATOM 158 O CYS A 11 7.583 3.535 2.926 1.00 0.00 O ATOM 159 CB CYS A 11 9.506 5.648 4.204 1.00 0.00 C ATOM 160 SG CYS A 11 10.654 7.061 4.226 1.00 0.00 S ATOM 0 H CYS A 11 8.680 6.131 1.816 1.00 0.00 H new ATOM 0 HA CYS A 11 10.712 4.379 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.483 6.025 4.214 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.641 5.070 5.118 1.00 0.00 H new ATOM 165 N PHE A 12 9.410 2.407 3.622 1.00 0.00 N ATOM 166 CA PHE A 12 8.714 1.153 3.870 1.00 0.00 C ATOM 167 C PHE A 12 8.096 1.171 5.268 1.00 0.00 C ATOM 168 O PHE A 12 8.549 1.911 6.144 1.00 0.00 O ATOM 169 CB PHE A 12 9.684 -0.027 3.734 1.00 0.00 C ATOM 170 CG PHE A 12 10.360 -0.130 2.388 1.00 0.00 C ATOM 171 CD1 PHE A 12 9.837 0.504 1.267 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.530 -0.862 2.248 1.00 0.00 C ATOM 173 CE1 PHE A 12 10.467 0.407 0.040 1.00 0.00 C ATOM 174 CE2 PHE A 12 12.162 -0.962 1.024 1.00 0.00 C ATOM 175 CZ PHE A 12 11.630 -0.327 -0.081 1.00 0.00 C ATOM 0 H PHE A 12 10.409 2.373 3.825 1.00 0.00 H new ATOM 0 HA PHE A 12 7.920 1.036 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.449 0.058 4.505 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.140 -0.952 3.925 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.927 1.079 1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.952 -1.361 3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.050 0.905 -0.823 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.072 -1.536 0.931 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.123 -0.405 -1.039 1.00 0.00 H new ATOM 185 N PRO A 13 7.051 0.358 5.498 1.00 0.00 N ATOM 186 CA PRO A 13 6.368 0.283 6.800 1.00 0.00 C ATOM 187 C PRO A 13 7.309 -0.097 7.946 1.00 0.00 C ATOM 188 O PRO A 13 7.042 0.215 9.107 1.00 0.00 O ATOM 189 CB PRO A 13 5.309 -0.806 6.591 1.00 0.00 C ATOM 190 CG PRO A 13 5.117 -0.876 5.115 1.00 0.00 C ATOM 191 CD PRO A 13 6.452 -0.555 4.510 1.00 0.00 C ATOM 0 HA PRO A 13 5.955 1.249 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.642 -1.763 6.992 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.378 -0.554 7.099 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.779 -1.867 4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.358 -0.166 4.786 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.057 -1.451 4.369 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.350 -0.082 3.533 1.00 0.00 H new ATOM 199 N ASP A 14 8.405 -0.779 7.609 1.00 0.00 N ATOM 200 CA ASP A 14 9.388 -1.215 8.601 1.00 0.00 C ATOM 201 C ASP A 14 10.303 -0.067 9.048 1.00 0.00 C ATOM 202 O ASP A 14 10.861 -0.113 10.146 1.00 0.00 O ATOM 203 CB ASP A 14 10.225 -2.373 8.035 1.00 0.00 C ATOM 204 CG ASP A 14 10.944 -2.010 6.745 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.894 -1.202 6.799 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.546 -2.524 5.679 1.00 0.00 O ATOM 0 H ASP A 14 8.635 -1.042 6.651 1.00 0.00 H new ATOM 0 HA ASP A 14 8.842 -1.556 9.480 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.959 -2.681 8.779 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.575 -3.229 7.854 1.00 0.00 H new TER 211 ASP A 14