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 104:sc= 1.41 USER MOD Set 1.2: A 6 SER OG : rot 80:sc= 0.841 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0182 (180deg=-0.0182) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= -0.0347 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.088 1.063 8.135 1.00 0.00 N ATOM 2 CA GLY A 1 10.823 2.270 8.487 1.00 0.00 C ATOM 3 C GLY A 1 11.874 2.654 7.456 1.00 0.00 C ATOM 4 O GLY A 1 12.183 3.834 7.293 1.00 0.00 O ATOM 0 H2 GLY A 1 9.388 0.854 8.875 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.120 3.095 8.604 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.307 2.124 9.453 1.00 0.00 H new ATOM 8 N ARG A 2 12.430 1.654 6.769 1.00 0.00 N ATOM 9 CA ARG A 2 13.460 1.880 5.751 1.00 0.00 C ATOM 10 C ARG A 2 12.986 2.887 4.702 1.00 0.00 C ATOM 11 O ARG A 2 11.880 2.767 4.183 1.00 0.00 O ATOM 12 CB ARG A 2 13.811 0.563 5.054 1.00 0.00 C ATOM 13 CG ARG A 2 14.268 -0.548 5.993 1.00 0.00 C ATOM 14 CD ARG A 2 14.445 -1.862 5.243 1.00 0.00 C ATOM 15 NE ARG A 2 13.236 -2.254 4.508 1.00 0.00 N ATOM 16 CZ ARG A 2 13.153 -3.329 3.718 1.00 0.00 C ATOM 17 NH1 ARG A 2 14.209 -4.121 3.537 1.00 0.00 N ATOM 18 NH2 ARG A 2 12.009 -3.607 3.097 1.00 0.00 N ATOM 0 H ARG A 2 12.183 0.673 6.900 1.00 0.00 H new ATOM 0 HA ARG A 2 14.341 2.280 6.253 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.939 0.217 4.499 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.599 0.751 4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.209 -0.265 6.465 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.537 -0.677 6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.277 -1.770 4.545 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.708 -2.648 5.950 1.00 0.00 H new ATOM 0 HE ARG A 2 12.406 -1.669 4.607 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.091 -3.909 4.003 1.00 0.00 H new ATOM 0 HH12 ARG A 2 14.135 -4.939 2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 2 11.199 -3.000 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.942 -4.427 2.493 1.00 0.00 H new ATOM 32 N CYS A 3 13.828 3.876 4.388 1.00 0.00 N ATOM 33 CA CYS A 3 13.485 4.898 3.393 1.00 0.00 C ATOM 34 C CYS A 3 14.508 4.925 2.254 1.00 0.00 C ATOM 35 O CYS A 3 15.710 4.764 2.487 1.00 0.00 O ATOM 36 CB CYS A 3 13.401 6.282 4.045 1.00 0.00 C ATOM 37 SG CYS A 3 12.131 6.426 5.344 1.00 0.00 S ATOM 0 H CYS A 3 14.751 3.991 4.807 1.00 0.00 H new ATOM 0 HA CYS A 3 12.510 4.640 2.979 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.372 6.527 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.198 7.023 3.272 1.00 0.00 H new ATOM 42 N THR A 4 14.024 5.134 1.025 1.00 0.00 N ATOM 43 CA THR A 4 14.897 5.187 -0.152 1.00 0.00 C ATOM 44 C THR A 4 15.527 6.568 -0.320 1.00 0.00 C ATOM 45 O THR A 4 15.097 7.540 0.305 1.00 0.00 O ATOM 46 CB THR A 4 14.146 4.823 -1.451 1.00 0.00 C ATOM 47 OG1 THR A 4 13.107 5.771 -1.709 1.00 0.00 O ATOM 48 CG2 THR A 4 13.551 3.427 -1.364 1.00 0.00 C ATOM 0 H THR A 4 13.034 5.269 0.820 1.00 0.00 H new ATOM 0 HA THR A 4 15.679 4.448 0.022 1.00 0.00 H new ATOM 0 HB THR A 4 14.866 4.845 -2.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 13.385 6.373 -2.430 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.028 3.196 -2.292 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.348 2.701 -1.207 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.850 3.382 -0.531 1.00 0.00 H new ATOM 56 N LYS A 5 16.549 6.645 -1.172 1.00 0.00 N ATOM 57 CA LYS A 5 17.246 7.905 -1.435 1.00 0.00 C ATOM 58 C LYS A 5 16.604 8.676 -2.600 1.00 0.00 C ATOM 59 O LYS A 5 17.297 9.357 -3.358 1.00 0.00 O ATOM 60 CB LYS A 5 18.722 7.620 -1.739 1.00 0.00 C ATOM 61 CG LYS A 5 18.933 6.778 -2.992 1.00 0.00 C ATOM 62 CD LYS A 5 19.879 5.610 -2.745 1.00 0.00 C ATOM 63 CE LYS A 5 21.298 6.075 -2.453 1.00 0.00 C ATOM 64 NZ LYS A 5 21.879 6.854 -3.585 1.00 0.00 N ATOM 0 H LYS A 5 16.914 5.848 -1.693 1.00 0.00 H new ATOM 0 HA LYS A 5 17.167 8.530 -0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 5 19.250 8.566 -1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.168 7.107 -0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 5 17.972 6.398 -3.339 1.00 0.00 H new ATOM 0 HG3 LYS A 5 19.334 7.406 -3.787 1.00 0.00 H new ATOM 0 HD2 LYS A 5 19.512 5.018 -1.907 1.00 0.00 H new ATOM 0 HD3 LYS A 5 19.884 4.957 -3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.299 6.689 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.928 5.209 -2.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 22.909 6.932 -3.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.674 6.368 -4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 21.459 7.805 -3.603 1.00 0.00 H new ATOM 78 N SER A 6 15.279 8.570 -2.739 1.00 0.00 N ATOM 79 CA SER A 6 14.560 9.258 -3.810 1.00 0.00 C ATOM 80 C SER A 6 13.934 10.562 -3.312 1.00 0.00 C ATOM 81 O SER A 6 14.117 10.948 -2.155 1.00 0.00 O ATOM 82 CB SER A 6 13.481 8.342 -4.392 1.00 0.00 C ATOM 83 OG SER A 6 12.555 7.949 -3.396 1.00 0.00 O ATOM 0 H SER A 6 14.685 8.015 -2.123 1.00 0.00 H new ATOM 0 HA SER A 6 15.278 9.508 -4.591 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.957 8.858 -5.197 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.946 7.459 -4.829 1.00 0.00 H new ATOM 0 HG SER A 6 11.913 8.673 -3.242 1.00 0.00 H new ATOM 89 N ILE A 7 13.194 11.234 -4.197 1.00 0.00 N ATOM 90 CA ILE A 7 12.534 12.492 -3.854 1.00 0.00 C ATOM 91 C ILE A 7 11.125 12.546 -4.446 1.00 0.00 C ATOM 92 O ILE A 7 10.960 12.733 -5.654 1.00 0.00 O ATOM 93 CB ILE A 7 13.344 13.711 -4.362 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.743 13.715 -3.742 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.615 15.012 -4.040 1.00 0.00 C ATOM 96 CD1 ILE A 7 15.624 14.844 -4.233 1.00 0.00 C ATOM 0 H ILE A 7 13.038 10.926 -5.157 1.00 0.00 H new ATOM 0 HA ILE A 7 12.473 12.536 -2.767 1.00 0.00 H new ATOM 0 HB ILE A 7 13.443 13.632 -5.445 1.00 0.00 H new ATOM 0 HG12 ILE A 7 14.650 13.784 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 7 15.230 12.765 -3.960 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.200 15.857 -4.405 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.638 15.011 -4.524 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.486 15.099 -2.961 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.599 14.781 -3.750 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.749 14.765 -5.313 1.00 0.00 H new ATOM 0 HD13 ILE A 7 15.160 15.800 -3.990 1.00 0.00 H new ATOM 108 N PRO A 8 10.084 12.391 -3.598 1.00 0.00 N ATOM 109 CA PRO A 8 10.236 12.166 -2.151 1.00 0.00 C ATOM 110 C PRO A 8 10.694 10.741 -1.824 1.00 0.00 C ATOM 111 O PRO A 8 10.376 9.799 -2.551 1.00 0.00 O ATOM 112 CB PRO A 8 8.825 12.413 -1.611 1.00 0.00 C ATOM 113 CG PRO A 8 7.927 12.043 -2.737 1.00 0.00 C ATOM 114 CD PRO A 8 8.662 12.416 -3.998 1.00 0.00 C ATOM 0 HA PRO A 8 10.997 12.812 -1.714 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.626 11.806 -0.728 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.688 13.454 -1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.699 10.977 -2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.977 12.573 -2.668 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.460 11.709 -4.803 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.365 13.401 -4.358 1.00 0.00 H new ATOM 122 N PRO A 9 11.451 10.569 -0.719 1.00 0.00 N ATOM 123 CA PRO A 9 11.953 9.253 -0.293 1.00 0.00 C ATOM 124 C PRO A 9 10.826 8.246 -0.063 1.00 0.00 C ATOM 125 O PRO A 9 9.838 8.551 0.607 1.00 0.00 O ATOM 126 CB PRO A 9 12.674 9.548 1.027 1.00 0.00 C ATOM 127 CG PRO A 9 12.986 11.004 0.982 1.00 0.00 C ATOM 128 CD PRO A 9 11.872 11.640 0.202 1.00 0.00 C ATOM 0 HA PRO A 9 12.592 8.803 -1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 9 12.044 9.306 1.883 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.582 8.953 1.122 1.00 0.00 H new ATOM 0 HG2 PRO A 9 13.047 11.422 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.949 11.182 0.504 1.00 0.00 H new ATOM 0 HD2 PRO A 9 11.056 11.957 0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 9 12.212 12.524 -0.337 1.00 0.00 H new ATOM 136 N ILE A 10 10.989 7.047 -0.621 1.00 0.00 N ATOM 137 CA ILE A 10 9.996 5.983 -0.481 1.00 0.00 C ATOM 138 C ILE A 10 10.275 5.156 0.775 1.00 0.00 C ATOM 139 O ILE A 10 11.177 4.313 0.788 1.00 0.00 O ATOM 140 CB ILE A 10 9.999 5.056 -1.715 1.00 0.00 C ATOM 141 CG1 ILE A 10 9.773 5.871 -2.992 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.933 3.975 -1.574 1.00 0.00 C ATOM 143 CD1 ILE A 10 10.231 5.165 -4.248 1.00 0.00 C ATOM 0 H ILE A 10 11.804 6.788 -1.177 1.00 0.00 H new ATOM 0 HA ILE A 10 9.016 6.452 -0.397 1.00 0.00 H new ATOM 0 HB ILE A 10 10.972 4.570 -1.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.712 6.103 -3.082 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.301 6.821 -2.906 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.950 3.331 -2.453 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.134 3.379 -0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.952 4.441 -1.484 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.040 5.801 -5.113 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.299 4.956 -4.179 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.685 4.228 -4.359 1.00 0.00 H new ATOM 155 N CYS A 11 9.501 5.407 1.828 1.00 0.00 N ATOM 156 CA CYS A 11 9.669 4.691 3.091 1.00 0.00 C ATOM 157 C CYS A 11 8.760 3.468 3.167 1.00 0.00 C ATOM 158 O CYS A 11 7.586 3.525 2.793 1.00 0.00 O ATOM 159 CB CYS A 11 9.401 5.618 4.277 1.00 0.00 C ATOM 160 SG CYS A 11 10.485 7.081 4.348 1.00 0.00 S ATOM 0 H CYS A 11 8.752 6.100 1.832 1.00 0.00 H new ATOM 0 HA CYS A 11 10.702 4.347 3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.364 5.951 4.235 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.517 5.050 5.200 1.00 0.00 H new ATOM 165 N PHE A 12 9.319 2.367 3.662 1.00 0.00 N ATOM 166 CA PHE A 12 8.587 1.113 3.811 1.00 0.00 C ATOM 167 C PHE A 12 7.870 1.064 5.156 1.00 0.00 C ATOM 168 O PHE A 12 8.165 1.858 6.053 1.00 0.00 O ATOM 169 CB PHE A 12 9.536 -0.084 3.675 1.00 0.00 C ATOM 170 CG PHE A 12 10.124 -0.243 2.299 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.916 0.750 1.744 1.00 0.00 C ATOM 172 CD2 PHE A 12 9.880 -1.390 1.558 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.453 0.603 0.481 1.00 0.00 C ATOM 174 CE2 PHE A 12 10.416 -1.542 0.293 1.00 0.00 C ATOM 175 CZ PHE A 12 11.203 -0.544 -0.246 1.00 0.00 C ATOM 0 H PHE A 12 10.290 2.319 3.970 1.00 0.00 H new ATOM 0 HA PHE A 12 7.841 1.060 3.018 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.347 0.024 4.396 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.996 -0.994 3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.115 1.650 2.307 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.264 -2.173 1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.069 1.385 0.061 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.219 -2.440 -0.273 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.622 -0.660 -1.234 1.00 0.00 H new ATOM 185 N PRO A 13 6.921 0.123 5.321 1.00 0.00 N ATOM 186 CA PRO A 13 6.170 -0.031 6.572 1.00 0.00 C ATOM 187 C PRO A 13 7.078 -0.316 7.769 1.00 0.00 C ATOM 188 O PRO A 13 6.721 -0.026 8.910 1.00 0.00 O ATOM 189 CB PRO A 13 5.233 -1.213 6.294 1.00 0.00 C ATOM 190 CG PRO A 13 5.166 -1.306 4.807 1.00 0.00 C ATOM 191 CD PRO A 13 6.515 -0.875 4.315 1.00 0.00 C ATOM 0 HA PRO A 13 5.640 0.882 6.841 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.618 -2.134 6.731 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.246 -1.045 6.725 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.939 -2.323 4.488 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.380 -0.664 4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.214 -1.710 4.267 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.463 -0.444 3.315 1.00 0.00 H new ATOM 199 N ASP A 14 8.255 -0.881 7.498 1.00 0.00 N ATOM 200 CA ASP A 14 9.226 -1.195 8.546 1.00 0.00 C ATOM 201 C ASP A 14 10.010 0.042 8.997 1.00 0.00 C ATOM 202 O ASP A 14 10.542 0.067 10.107 1.00 0.00 O ATOM 203 CB ASP A 14 10.193 -2.280 8.065 1.00 0.00 C ATOM 204 CG ASP A 14 10.690 -2.046 6.647 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.284 -0.977 6.388 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.477 -2.935 5.793 1.00 0.00 O ATOM 0 H ASP A 14 8.560 -1.131 6.557 1.00 0.00 H new ATOM 0 HA ASP A 14 8.666 -1.561 9.406 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.047 -2.324 8.741 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.697 -3.249 8.115 1.00 0.00 H new