USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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 Single : A 1 GLY N :NH3+ 154:sc= -0.593 (180deg=-0.834) USER MOD Single : A 4 THR OG1 : rot 170:sc= 0.604 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 37:sc= 0.826 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.314 14.538 4.142 1.00 0.00 N ATOM 2 CA GLY A 1 5.700 13.122 3.883 1.00 0.00 C ATOM 3 C GLY A 1 4.484 12.217 4.082 1.00 0.00 C ATOM 4 O GLY A 1 4.610 11.054 4.409 1.00 0.00 O ATOM 0 H2 GLY A 1 6.152 15.077 4.441 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.082 13.018 2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.503 12.824 4.557 1.00 0.00 H new ATOM 8 N ARG A 2 3.305 12.741 3.885 1.00 0.00 N ATOM 9 CA ARG A 2 2.080 11.908 4.063 1.00 0.00 C ATOM 10 C ARG A 2 1.269 11.876 2.766 1.00 0.00 C ATOM 11 O ARG A 2 1.106 12.879 2.099 1.00 0.00 O ATOM 12 CB ARG A 2 1.289 12.600 5.173 1.00 0.00 C ATOM 13 CG ARG A 2 2.042 12.464 6.498 1.00 0.00 C ATOM 14 CD ARG A 2 1.198 13.055 7.628 1.00 0.00 C ATOM 15 NE ARG A 2 2.076 12.995 8.831 1.00 0.00 N ATOM 16 CZ ARG A 2 2.598 14.091 9.312 1.00 0.00 C ATOM 17 NH1 ARG A 2 3.895 14.241 9.333 1.00 0.00 N ATOM 18 NH2 ARG A 2 1.824 15.036 9.773 1.00 0.00 N ATOM 0 H ARG A 2 3.136 13.708 3.609 1.00 0.00 H new ATOM 0 HA ARG A 2 2.317 10.874 4.315 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.146 13.653 4.930 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.297 12.155 5.259 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.256 11.415 6.701 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.001 12.979 6.438 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.901 14.080 7.406 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.282 12.484 7.778 1.00 0.00 H new ATOM 0 HE ARG A 2 2.269 12.099 9.278 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.500 13.502 8.974 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.303 15.097 9.709 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.811 14.918 9.758 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.232 15.892 10.149 1.00 0.00 H new ATOM 32 N CYS A 3 0.758 10.732 2.402 1.00 0.00 N ATOM 33 CA CYS A 3 -0.042 10.637 1.147 1.00 0.00 C ATOM 34 C CYS A 3 -1.397 9.983 1.431 1.00 0.00 C ATOM 35 O CYS A 3 -1.567 9.288 2.413 1.00 0.00 O ATOM 36 CB CYS A 3 0.791 9.761 0.211 1.00 0.00 C ATOM 37 SG CYS A 3 2.388 10.555 -0.098 1.00 0.00 S ATOM 0 H CYS A 3 0.860 9.859 2.919 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.247 11.616 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.942 8.777 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.261 9.608 -0.729 1.00 0.00 H new ATOM 42 N THR A 4 -2.361 10.201 0.580 1.00 0.00 N ATOM 43 CA THR A 4 -3.703 9.591 0.803 1.00 0.00 C ATOM 44 C THR A 4 -3.700 8.126 0.360 1.00 0.00 C ATOM 45 O THR A 4 -2.828 7.689 -0.365 1.00 0.00 O ATOM 46 CB THR A 4 -4.661 10.411 -0.064 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.462 10.078 -1.431 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.390 11.902 0.144 1.00 0.00 C ATOM 0 H THR A 4 -2.278 10.774 -0.259 1.00 0.00 H new ATOM 0 HA THR A 4 -3.992 9.604 1.854 1.00 0.00 H new ATOM 0 HB THR A 4 -5.690 10.188 0.219 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.176 10.476 -1.972 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.073 12.486 -0.474 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.542 12.157 1.193 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.362 12.128 -0.139 1.00 0.00 H new ATOM 56 N LYS A 5 -4.668 7.363 0.788 1.00 0.00 N ATOM 57 CA LYS A 5 -4.718 5.927 0.390 1.00 0.00 C ATOM 58 C LYS A 5 -4.952 5.803 -1.117 1.00 0.00 C ATOM 59 O LYS A 5 -5.237 6.814 -1.737 1.00 0.00 O ATOM 60 CB LYS A 5 -5.898 5.342 1.166 1.00 0.00 C ATOM 61 CG LYS A 5 -5.602 5.401 2.666 1.00 0.00 C ATOM 62 CD LYS A 5 -6.734 4.718 3.437 1.00 0.00 C ATOM 63 CE LYS A 5 -6.485 4.860 4.940 1.00 0.00 C ATOM 64 NZ LYS A 5 -7.813 4.616 5.571 1.00 0.00 N ATOM 65 OXT LYS A 5 -4.843 4.700 -1.625 1.00 0.00 O ATOM 0 H LYS A 5 -5.427 7.671 1.396 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.787 5.405 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.807 5.900 0.942 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.073 4.311 0.859 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.653 4.909 2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.503 6.438 2.987 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.691 5.167 3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.790 3.664 3.165 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.744 4.141 5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.106 5.852 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.726 4.696 6.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.496 5.320 5.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.145 3.662 5.324 1.00 0.00 H new ATOM 79 N SER A 6 -9.713 5.729 -10.496 1.00 0.00 N ATOM 80 CA SER A 6 -9.804 6.701 -9.369 1.00 0.00 C ATOM 81 C SER A 6 -8.639 7.694 -9.432 1.00 0.00 C ATOM 82 O SER A 6 -7.563 7.375 -9.897 1.00 0.00 O ATOM 83 CB SER A 6 -9.714 5.850 -8.103 1.00 0.00 C ATOM 84 OG SER A 6 -10.022 4.500 -8.417 1.00 0.00 O ATOM 0 HA SER A 6 -10.723 7.286 -9.402 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.712 5.916 -7.678 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.406 6.226 -7.349 1.00 0.00 H new ATOM 0 HG SER A 6 -9.663 4.280 -9.302 1.00 0.00 H new ATOM 92 N ILE A 7 -8.846 8.895 -8.967 1.00 0.00 N ATOM 93 CA ILE A 7 -7.750 9.907 -9.000 1.00 0.00 C ATOM 94 C ILE A 7 -6.525 9.383 -8.240 1.00 0.00 C ATOM 95 O ILE A 7 -6.666 8.673 -7.264 1.00 0.00 O ATOM 96 CB ILE A 7 -8.331 11.138 -8.303 1.00 0.00 C ATOM 97 CG1 ILE A 7 -9.417 11.759 -9.185 1.00 0.00 C ATOM 98 CG2 ILE A 7 -7.220 12.163 -8.066 1.00 0.00 C ATOM 99 CD1 ILE A 7 -10.787 11.517 -8.549 1.00 0.00 C ATOM 0 H ILE A 7 -9.726 9.220 -8.566 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.421 10.131 -10.015 1.00 0.00 H new ATOM 0 HB ILE A 7 -8.763 10.843 -7.347 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.241 12.829 -9.300 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -9.385 11.322 -10.183 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -7.634 13.040 -7.569 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.446 11.722 -7.438 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -6.787 12.458 -9.022 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.562 11.958 -9.175 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.961 10.445 -8.457 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.815 11.975 -7.560 1.00 0.00 H new ATOM 111 N PRO A 8 -5.356 9.749 -8.708 1.00 0.00 N ATOM 112 CA PRO A 8 -4.101 9.306 -8.056 1.00 0.00 C ATOM 113 C PRO A 8 -4.032 9.822 -6.613 1.00 0.00 C ATOM 114 O PRO A 8 -4.632 10.827 -6.289 1.00 0.00 O ATOM 115 CB PRO A 8 -3.020 9.955 -8.926 1.00 0.00 C ATOM 116 CG PRO A 8 -3.704 10.754 -10.052 1.00 0.00 C ATOM 117 CD PRO A 8 -5.226 10.618 -9.903 1.00 0.00 C ATOM 0 HA PRO A 8 -4.003 8.223 -7.987 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.394 10.613 -8.323 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.366 9.192 -9.348 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.412 11.803 -10.001 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.386 10.382 -11.026 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.707 11.585 -9.756 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.681 10.166 -10.784 1.00 0.00 H new ATOM 125 N PRO A 9 -3.299 9.114 -5.788 1.00 0.00 N ATOM 126 CA PRO A 9 -3.153 9.508 -4.367 1.00 0.00 C ATOM 127 C PRO A 9 -2.500 10.889 -4.256 1.00 0.00 C ATOM 128 O PRO A 9 -1.750 11.302 -5.118 1.00 0.00 O ATOM 129 CB PRO A 9 -2.234 8.418 -3.807 1.00 0.00 C ATOM 130 CG PRO A 9 -1.886 7.433 -4.941 1.00 0.00 C ATOM 131 CD PRO A 9 -2.584 7.891 -6.228 1.00 0.00 C ATOM 0 HA PRO A 9 -4.101 9.585 -3.835 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.325 8.862 -3.400 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.726 7.893 -2.988 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.807 7.396 -5.090 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.206 6.425 -4.677 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.870 8.103 -7.024 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.270 7.135 -6.609 1.00 0.00 H new ATOM 139 N ILE A 10 -2.781 11.605 -3.203 1.00 0.00 N ATOM 140 CA ILE A 10 -2.176 12.959 -3.038 1.00 0.00 C ATOM 141 C ILE A 10 -1.132 12.939 -1.919 1.00 0.00 C ATOM 142 O ILE A 10 -1.349 12.377 -0.864 1.00 0.00 O ATOM 143 CB ILE A 10 -3.344 13.872 -2.666 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.426 13.782 -3.745 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.849 15.316 -2.558 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.681 14.519 -3.271 1.00 0.00 C ATOM 0 H ILE A 10 -3.403 11.313 -2.449 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.667 13.297 -3.941 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.759 13.558 -1.708 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.064 14.219 -4.676 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.661 12.738 -3.953 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.682 15.967 -2.293 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.079 15.380 -1.789 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.433 15.631 -3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.452 14.455 -4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.046 14.062 -2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.440 15.566 -3.085 1.00 0.00 H new ATOM 158 N CYS A 11 0.000 13.549 -2.141 1.00 0.00 N ATOM 159 CA CYS A 11 1.057 13.564 -1.089 1.00 0.00 C ATOM 160 C CYS A 11 1.263 14.988 -0.566 1.00 0.00 C ATOM 161 O CYS A 11 0.999 15.956 -1.252 1.00 0.00 O ATOM 162 CB CYS A 11 2.321 13.062 -1.790 1.00 0.00 C ATOM 163 SG CYS A 11 2.231 11.265 -1.983 1.00 0.00 S ATOM 0 H CYS A 11 0.239 14.037 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 11 0.794 12.946 -0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.422 13.538 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.203 13.332 -1.210 1.00 0.00 H new ATOM 168 N PHE A 12 1.730 15.124 0.645 1.00 0.00 N ATOM 169 CA PHE A 12 1.952 16.486 1.210 1.00 0.00 C ATOM 170 C PHE A 12 3.422 16.663 1.609 1.00 0.00 C ATOM 171 O PHE A 12 4.149 15.696 1.724 1.00 0.00 O ATOM 172 CB PHE A 12 1.050 16.554 2.443 1.00 0.00 C ATOM 173 CG PHE A 12 -0.350 16.931 2.022 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.228 15.946 1.551 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.772 18.263 2.104 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.526 16.296 1.160 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.070 18.612 1.714 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.948 17.628 1.242 1.00 0.00 C ATOM 0 H PHE A 12 1.967 14.352 1.268 1.00 0.00 H new ATOM 0 HA PHE A 12 1.722 17.273 0.492 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.041 15.591 2.954 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.438 17.286 3.151 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.904 14.918 1.490 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.096 19.022 2.468 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.202 15.537 0.795 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.395 19.640 1.777 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.950 17.897 0.942 1.00 0.00 H new ATOM 188 N PRO A 13 3.817 17.897 1.806 1.00 0.00 N ATOM 189 CA PRO A 13 5.214 18.199 2.195 1.00 0.00 C ATOM 190 C PRO A 13 5.552 17.546 3.538 1.00 0.00 C ATOM 191 O PRO A 13 6.699 17.458 3.926 1.00 0.00 O ATOM 192 CB PRO A 13 5.210 19.726 2.310 1.00 0.00 C ATOM 193 CG PRO A 13 3.796 20.244 1.979 1.00 0.00 C ATOM 194 CD PRO A 13 2.893 19.048 1.652 1.00 0.00 C ATOM 0 HA PRO A 13 5.956 17.824 1.490 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.497 20.030 3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.940 20.158 1.626 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.392 20.802 2.824 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.834 20.930 1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.045 18.982 2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.487 19.110 0.642 1.00 0.00 H new ATOM 202 N ASP A 14 4.559 17.087 4.251 1.00 0.00 N ATOM 203 CA ASP A 14 4.824 16.440 5.569 1.00 0.00 C ATOM 204 C ASP A 14 5.226 14.976 5.368 1.00 0.00 C ATOM 205 O ASP A 14 5.454 14.251 6.315 1.00 0.00 O ATOM 206 CB ASP A 14 3.501 16.534 6.329 1.00 0.00 C ATOM 207 CG ASP A 14 2.413 15.791 5.552 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.752 15.120 4.591 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.258 15.905 5.930 1.00 0.00 O ATOM 0 H ASP A 14 3.577 17.132 3.979 1.00 0.00 H new ATOM 0 HA ASP A 14 5.639 16.921 6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.610 16.104 7.325 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.219 17.578 6.462 1.00 0.00 H new