USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 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 113:sc= 1.77 USER MOD Set 1.2: A 6 SER OG : rot 90:sc= 0.626 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0791 (180deg=-0.0791) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.029 0.914 8.240 1.00 0.00 N ATOM 2 CA GLY A 1 10.715 2.118 8.690 1.00 0.00 C ATOM 3 C GLY A 1 11.719 2.671 7.686 1.00 0.00 C ATOM 4 O GLY A 1 11.772 3.882 7.467 1.00 0.00 O ATOM 0 H2 GLY A 1 9.364 0.598 8.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.973 2.887 8.908 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.233 1.901 9.624 1.00 0.00 H new ATOM 8 N ARG A 2 12.530 1.789 7.094 1.00 0.00 N ATOM 9 CA ARG A 2 13.556 2.200 6.127 1.00 0.00 C ATOM 10 C ARG A 2 12.966 3.024 4.980 1.00 0.00 C ATOM 11 O ARG A 2 11.997 2.615 4.347 1.00 0.00 O ATOM 12 CB ARG A 2 14.276 0.972 5.559 1.00 0.00 C ATOM 13 CG ARG A 2 15.361 1.316 4.548 1.00 0.00 C ATOM 14 CD ARG A 2 16.054 0.068 4.023 1.00 0.00 C ATOM 15 NE ARG A 2 17.039 0.379 2.985 1.00 0.00 N ATOM 16 CZ ARG A 2 18.172 1.059 3.197 1.00 0.00 C ATOM 17 NH1 ARG A 2 18.507 1.457 4.422 1.00 0.00 N ATOM 18 NH2 ARG A 2 18.983 1.327 2.178 1.00 0.00 N ATOM 0 H ARG A 2 12.497 0.784 7.267 1.00 0.00 H new ATOM 0 HA ARG A 2 14.268 2.829 6.662 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.721 0.410 6.380 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.544 0.318 5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.922 1.866 3.716 1.00 0.00 H new ATOM 0 HG3 ARG A 2 16.096 1.973 5.012 1.00 0.00 H new ATOM 0 HD2 ARG A 2 16.548 -0.446 4.848 1.00 0.00 H new ATOM 0 HD3 ARG A 2 15.308 -0.618 3.621 1.00 0.00 H new ATOM 0 HE ARG A 2 16.849 0.056 2.037 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.898 1.244 5.212 1.00 0.00 H new ATOM 0 HH12 ARG A 2 19.373 1.975 4.571 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.741 1.015 1.238 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.847 1.845 2.337 1.00 0.00 H new ATOM 32 N CYS A 3 13.577 4.182 4.715 1.00 0.00 N ATOM 33 CA CYS A 3 13.134 5.069 3.638 1.00 0.00 C ATOM 34 C CYS A 3 14.151 5.068 2.493 1.00 0.00 C ATOM 35 O CYS A 3 15.361 5.039 2.734 1.00 0.00 O ATOM 36 CB CYS A 3 12.947 6.497 4.163 1.00 0.00 C ATOM 37 SG CYS A 3 11.791 6.639 5.567 1.00 0.00 S ATOM 0 H CYS A 3 14.384 4.528 5.235 1.00 0.00 H new ATOM 0 HA CYS A 3 12.178 4.701 3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.918 6.889 4.466 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.589 7.127 3.348 1.00 0.00 H new ATOM 42 N THR A 4 13.662 5.104 1.249 1.00 0.00 N ATOM 43 CA THR A 4 14.545 5.110 0.079 1.00 0.00 C ATOM 44 C THR A 4 15.308 6.429 -0.030 1.00 0.00 C ATOM 45 O THR A 4 14.836 7.469 0.434 1.00 0.00 O ATOM 46 CB THR A 4 13.774 4.868 -1.237 1.00 0.00 C ATOM 47 OG1 THR A 4 12.801 5.898 -1.439 1.00 0.00 O ATOM 48 CG2 THR A 4 13.087 3.510 -1.226 1.00 0.00 C ATOM 0 H THR A 4 12.667 5.129 1.027 1.00 0.00 H new ATOM 0 HA THR A 4 15.248 4.290 0.225 1.00 0.00 H new ATOM 0 HB THR A 4 14.494 4.886 -2.055 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.057 6.443 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.552 3.366 -2.164 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.834 2.725 -1.110 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.382 3.465 -0.396 1.00 0.00 H new ATOM 56 N LYS A 5 16.490 6.379 -0.647 1.00 0.00 N ATOM 57 CA LYS A 5 17.323 7.571 -0.821 1.00 0.00 C ATOM 58 C LYS A 5 16.916 8.369 -2.069 1.00 0.00 C ATOM 59 O LYS A 5 17.762 8.980 -2.726 1.00 0.00 O ATOM 60 CB LYS A 5 18.801 7.173 -0.913 1.00 0.00 C ATOM 61 CG LYS A 5 19.311 6.428 0.312 1.00 0.00 C ATOM 62 CD LYS A 5 20.787 6.078 0.184 1.00 0.00 C ATOM 63 CE LYS A 5 21.048 5.151 -0.995 1.00 0.00 C ATOM 64 NZ LYS A 5 22.490 4.795 -1.115 1.00 0.00 N ATOM 0 H LYS A 5 16.892 5.526 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 5 17.173 8.210 0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.946 6.548 -1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.402 8.071 -1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 5 19.158 7.041 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.731 5.515 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 5 21.368 6.992 0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 5 21.129 5.602 1.103 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.458 4.242 -0.879 1.00 0.00 H new ATOM 0 HE3 LYS A 5 20.715 5.632 -1.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.625 4.163 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.051 5.660 -1.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 22.802 4.313 -0.248 1.00 0.00 H new ATOM 78 N SER A 6 15.618 8.369 -2.383 1.00 0.00 N ATOM 79 CA SER A 6 15.100 9.097 -3.539 1.00 0.00 C ATOM 80 C SER A 6 14.369 10.365 -3.097 1.00 0.00 C ATOM 81 O SER A 6 14.314 10.674 -1.906 1.00 0.00 O ATOM 82 CB SER A 6 14.159 8.198 -4.349 1.00 0.00 C ATOM 83 OG SER A 6 13.041 7.796 -3.574 1.00 0.00 O ATOM 0 H SER A 6 14.906 7.870 -1.849 1.00 0.00 H new ATOM 0 HA SER A 6 15.941 9.388 -4.168 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.817 8.731 -5.236 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.701 7.318 -4.695 1.00 0.00 H new ATOM 0 HG SER A 6 12.318 8.449 -3.680 1.00 0.00 H new ATOM 89 N ILE A 7 13.804 11.091 -4.063 1.00 0.00 N ATOM 90 CA ILE A 7 13.070 12.322 -3.772 1.00 0.00 C ATOM 91 C ILE A 7 11.860 12.466 -4.700 1.00 0.00 C ATOM 92 O ILE A 7 12.017 12.613 -5.914 1.00 0.00 O ATOM 93 CB ILE A 7 13.972 13.572 -3.926 1.00 0.00 C ATOM 94 CG1 ILE A 7 15.162 13.512 -2.959 1.00 0.00 C ATOM 95 CG2 ILE A 7 13.167 14.847 -3.701 1.00 0.00 C ATOM 96 CD1 ILE A 7 14.770 13.552 -1.495 1.00 0.00 C ATOM 0 H ILE A 7 13.841 10.847 -5.053 1.00 0.00 H new ATOM 0 HA ILE A 7 12.733 12.254 -2.737 1.00 0.00 H new ATOM 0 HB ILE A 7 14.361 13.583 -4.944 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.725 12.598 -3.149 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.830 14.348 -3.169 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.819 15.713 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.361 14.902 -4.432 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.745 14.838 -2.696 1.00 0.00 H new ATOM 0 HD11 ILE A 7 15.667 13.506 -0.877 1.00 0.00 H new ATOM 0 HD12 ILE A 7 14.234 14.478 -1.287 1.00 0.00 H new ATOM 0 HD13 ILE A 7 14.128 12.701 -1.267 1.00 0.00 H new ATOM 108 N PRO A 8 10.633 12.436 -4.139 1.00 0.00 N ATOM 109 CA PRO A 8 10.407 12.262 -2.696 1.00 0.00 C ATOM 110 C PRO A 8 10.741 10.845 -2.221 1.00 0.00 C ATOM 111 O PRO A 8 10.464 9.870 -2.921 1.00 0.00 O ATOM 112 CB PRO A 8 8.912 12.543 -2.533 1.00 0.00 C ATOM 113 CG PRO A 8 8.319 12.209 -3.858 1.00 0.00 C ATOM 114 CD PRO A 8 9.363 12.561 -4.881 1.00 0.00 C ATOM 0 HA PRO A 8 11.044 12.918 -2.102 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.478 11.934 -1.740 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.731 13.585 -2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.059 11.152 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.401 12.772 -4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.330 11.886 -5.736 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.222 13.571 -5.267 1.00 0.00 H new ATOM 122 N PRO A 9 11.346 10.714 -1.022 1.00 0.00 N ATOM 123 CA PRO A 9 11.723 9.409 -0.453 1.00 0.00 C ATOM 124 C PRO A 9 10.517 8.514 -0.171 1.00 0.00 C ATOM 125 O PRO A 9 9.491 8.980 0.329 1.00 0.00 O ATOM 126 CB PRO A 9 12.425 9.770 0.864 1.00 0.00 C ATOM 127 CG PRO A 9 12.773 11.215 0.744 1.00 0.00 C ATOM 128 CD PRO A 9 11.715 11.823 -0.129 1.00 0.00 C ATOM 0 HA PRO A 9 12.345 8.843 -1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.772 9.593 1.719 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.317 9.162 1.013 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.794 11.694 1.723 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.762 11.343 0.305 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.863 12.173 0.454 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.094 12.680 -0.685 1.00 0.00 H new ATOM 136 N ILE A 10 10.655 7.222 -0.478 1.00 0.00 N ATOM 137 CA ILE A 10 9.588 6.255 -0.240 1.00 0.00 C ATOM 138 C ILE A 10 9.918 5.414 0.988 1.00 0.00 C ATOM 139 O ILE A 10 10.795 4.549 0.942 1.00 0.00 O ATOM 140 CB ILE A 10 9.365 5.313 -1.450 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.004 6.107 -2.712 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.275 4.294 -1.140 1.00 0.00 C ATOM 143 CD1 ILE A 10 10.172 6.846 -3.327 1.00 0.00 C ATOM 0 H ILE A 10 11.498 6.824 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 10 8.671 6.822 -0.082 1.00 0.00 H new ATOM 0 HB ILE A 10 10.299 4.784 -1.637 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.589 5.424 -3.453 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.221 6.825 -2.466 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.132 3.641 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.570 3.697 -0.277 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.343 4.814 -0.920 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.836 7.383 -4.214 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.575 7.556 -2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.948 6.133 -3.606 1.00 0.00 H new ATOM 155 N CYS A 11 9.223 5.682 2.086 1.00 0.00 N ATOM 156 CA CYS A 11 9.454 4.957 3.330 1.00 0.00 C ATOM 157 C CYS A 11 8.705 3.629 3.365 1.00 0.00 C ATOM 158 O CYS A 11 7.531 3.547 3.001 1.00 0.00 O ATOM 159 CB CYS A 11 9.066 5.808 4.535 1.00 0.00 C ATOM 160 SG CYS A 11 10.069 7.317 4.730 1.00 0.00 S ATOM 0 H CYS A 11 8.496 6.395 2.141 1.00 0.00 H new ATOM 0 HA CYS A 11 10.521 4.739 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.017 6.090 4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.157 5.204 5.438 1.00 0.00 H new ATOM 165 N PHE A 12 9.406 2.600 3.827 1.00 0.00 N ATOM 166 CA PHE A 12 8.848 1.257 3.949 1.00 0.00 C ATOM 167 C PHE A 12 8.003 1.146 5.212 1.00 0.00 C ATOM 168 O PHE A 12 8.217 1.885 6.176 1.00 0.00 O ATOM 169 CB PHE A 12 9.966 0.205 3.999 1.00 0.00 C ATOM 170 CG PHE A 12 10.715 0.015 2.705 1.00 0.00 C ATOM 171 CD1 PHE A 12 11.141 1.101 1.953 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.002 -1.261 2.248 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.834 0.916 0.774 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.694 -1.451 1.068 1.00 0.00 C ATOM 175 CZ PHE A 12 12.111 -0.362 0.330 1.00 0.00 C ATOM 0 H PHE A 12 10.378 2.673 4.128 1.00 0.00 H new ATOM 0 HA PHE A 12 8.223 1.074 3.075 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.677 0.488 4.776 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.533 -0.750 4.295 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.928 2.103 2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.681 -2.118 2.822 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.160 1.770 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.909 -2.452 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.653 -0.509 -0.593 1.00 0.00 H new ATOM 185 N PRO A 13 7.042 0.208 5.234 1.00 0.00 N ATOM 186 CA PRO A 13 6.178 -0.008 6.399 1.00 0.00 C ATOM 187 C PRO A 13 6.985 -0.361 7.648 1.00 0.00 C ATOM 188 O PRO A 13 6.550 -0.104 8.772 1.00 0.00 O ATOM 189 CB PRO A 13 5.278 -1.176 5.978 1.00 0.00 C ATOM 190 CG PRO A 13 5.353 -1.201 4.489 1.00 0.00 C ATOM 191 CD PRO A 13 6.733 -0.728 4.141 1.00 0.00 C ATOM 0 HA PRO A 13 5.616 0.887 6.666 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.625 -2.116 6.407 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.253 -1.028 6.320 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.176 -2.206 4.105 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.595 -0.553 4.048 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.445 -1.552 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.759 -0.237 3.168 1.00 0.00 H new ATOM 199 N ASP A 14 8.170 -0.938 7.438 1.00 0.00 N ATOM 200 CA ASP A 14 9.052 -1.315 8.536 1.00 0.00 C ATOM 201 C ASP A 14 9.792 -0.093 9.092 1.00 0.00 C ATOM 202 O ASP A 14 10.130 -0.059 10.277 1.00 0.00 O ATOM 203 CB ASP A 14 10.052 -2.389 8.078 1.00 0.00 C ATOM 204 CG ASP A 14 10.864 -1.974 6.860 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.701 -1.056 6.982 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.655 -2.567 5.780 1.00 0.00 O ATOM 0 H ASP A 14 8.539 -1.154 6.512 1.00 0.00 H new ATOM 0 HA ASP A 14 8.438 -1.730 9.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.732 -2.617 8.899 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.510 -3.307 7.849 1.00 0.00 H new TER 211 ASP A 14