USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 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+ 158:sc= -0.0925 (180deg=-0.406) USER MOD Single : A 4 THR OG1 : rot 133:sc= 1.42 USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= -0.0275 (180deg=-0.248) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0761 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.799 -1.342 3.974 1.00 0.00 N ATOM 2 CA GLY A 1 -6.951 -2.288 4.622 1.00 0.00 C ATOM 3 C GLY A 1 -6.007 -2.877 3.631 1.00 0.00 C ATOM 4 O GLY A 1 -5.943 -4.100 3.450 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.666 -1.212 4.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.395 -1.803 5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.551 -3.075 5.080 1.00 0.00 H new ATOM 8 N ARG A 2 -5.307 -2.024 2.951 1.00 0.00 N ATOM 9 CA ARG A 2 -4.391 -2.445 1.943 1.00 0.00 C ATOM 10 C ARG A 2 -3.110 -1.676 2.059 1.00 0.00 C ATOM 11 O ARG A 2 -3.069 -0.484 1.781 1.00 0.00 O ATOM 12 CB ARG A 2 -4.992 -2.245 0.546 1.00 0.00 C ATOM 13 CG ARG A 2 -4.084 -2.665 -0.611 1.00 0.00 C ATOM 14 CD ARG A 2 -3.762 -4.151 -0.573 1.00 0.00 C ATOM 15 NE ARG A 2 -4.970 -4.979 -0.639 1.00 0.00 N ATOM 16 CZ ARG A 2 -4.998 -6.313 -0.518 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.870 -6.990 -0.291 1.00 0.00 N ATOM 18 NH2 ARG A 2 -6.158 -6.959 -0.603 1.00 0.00 N ATOM 0 H ARG A 2 -5.356 -1.014 3.081 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.188 -3.506 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.922 -2.810 0.482 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.249 -1.193 0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.568 -2.423 -1.557 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.157 -2.092 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.106 -4.401 -1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.216 -4.380 0.342 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.859 -4.502 -0.789 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.984 -6.492 -0.209 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.894 -8.006 -0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.021 -6.439 -0.760 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.184 -7.975 -0.512 1.00 0.00 H new ATOM 32 N CYS A 3 -2.104 -2.329 2.505 1.00 0.00 N ATOM 33 CA CYS A 3 -0.804 -1.758 2.527 1.00 0.00 C ATOM 34 C CYS A 3 -0.020 -2.421 1.436 1.00 0.00 C ATOM 35 O CYS A 3 -0.067 -3.647 1.289 1.00 0.00 O ATOM 36 CB CYS A 3 -0.136 -1.974 3.886 1.00 0.00 C ATOM 37 SG CYS A 3 -1.037 -1.229 5.288 1.00 0.00 S ATOM 0 H CYS A 3 -2.155 -3.281 2.868 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.853 -0.681 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.034 -3.045 4.062 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.871 -1.558 3.854 1.00 0.00 H new ATOM 42 N THR A 4 0.641 -1.646 0.644 1.00 0.00 N ATOM 43 CA THR A 4 1.399 -2.174 -0.434 1.00 0.00 C ATOM 44 C THR A 4 2.747 -2.665 0.050 1.00 0.00 C ATOM 45 O THR A 4 3.443 -1.963 0.793 1.00 0.00 O ATOM 46 CB THR A 4 1.541 -1.135 -1.555 1.00 0.00 C ATOM 47 OG1 THR A 4 1.909 0.140 -0.989 1.00 0.00 O ATOM 48 CG2 THR A 4 0.229 -0.997 -2.319 1.00 0.00 C ATOM 0 H THR A 4 0.670 -0.630 0.727 1.00 0.00 H new ATOM 0 HA THR A 4 0.868 -3.032 -0.847 1.00 0.00 H new ATOM 0 HB THR A 4 2.317 -1.466 -2.246 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.649 0.525 -1.503 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.345 -0.257 -3.111 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.040 -1.958 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.558 -0.677 -1.636 1.00 0.00 H new ATOM 56 N LYS A 5 3.080 -3.897 -0.295 1.00 0.00 N ATOM 57 CA LYS A 5 4.369 -4.446 0.071 1.00 0.00 C ATOM 58 C LYS A 5 5.411 -3.976 -0.926 1.00 0.00 C ATOM 59 O LYS A 5 6.611 -3.960 -0.647 1.00 0.00 O ATOM 60 CB LYS A 5 4.333 -5.986 0.161 1.00 0.00 C ATOM 61 CG LYS A 5 4.098 -6.718 -1.153 1.00 0.00 C ATOM 62 CD LYS A 5 4.172 -8.226 -0.949 1.00 0.00 C ATOM 63 CE LYS A 5 4.048 -8.985 -2.263 1.00 0.00 C ATOM 64 NZ LYS A 5 5.142 -8.667 -3.201 1.00 0.00 N ATOM 0 H LYS A 5 2.480 -4.530 -0.824 1.00 0.00 H new ATOM 0 HA LYS A 5 4.633 -4.085 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.277 -6.329 0.583 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.548 -6.273 0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.122 -6.448 -1.556 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.843 -6.408 -1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.117 -8.481 -0.470 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.377 -8.540 -0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.045 -10.056 -2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.092 -8.746 -2.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.154 -9.367 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.993 -7.718 -3.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.051 -8.692 -2.696 1.00 0.00 H new ATOM 78 N SER A 6 4.930 -3.581 -2.077 1.00 0.00 N ATOM 79 CA SER A 6 5.730 -3.048 -3.113 1.00 0.00 C ATOM 80 C SER A 6 5.894 -1.554 -2.886 1.00 0.00 C ATOM 81 O SER A 6 4.987 -0.902 -2.351 1.00 0.00 O ATOM 82 CB SER A 6 5.043 -3.344 -4.439 1.00 0.00 C ATOM 83 OG SER A 6 3.641 -3.056 -4.352 1.00 0.00 O ATOM 0 H SER A 6 3.938 -3.629 -2.311 1.00 0.00 H new ATOM 0 HA SER A 6 6.723 -3.497 -3.125 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.495 -2.747 -5.231 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.190 -4.391 -4.706 1.00 0.00 H new ATOM 0 HG SER A 6 3.213 -3.250 -5.212 1.00 0.00 H new ATOM 89 N ILE A 7 7.034 -1.018 -3.256 1.00 0.00 N ATOM 90 CA ILE A 7 7.281 0.392 -3.052 1.00 0.00 C ATOM 91 C ILE A 7 6.467 1.238 -4.032 1.00 0.00 C ATOM 92 O ILE A 7 6.255 0.831 -5.192 1.00 0.00 O ATOM 93 CB ILE A 7 8.800 0.804 -3.102 1.00 0.00 C ATOM 94 CG1 ILE A 7 9.448 0.686 -4.518 1.00 0.00 C ATOM 95 CG2 ILE A 7 9.596 0.015 -2.077 1.00 0.00 C ATOM 96 CD1 ILE A 7 9.613 -0.719 -5.065 1.00 0.00 C ATOM 0 H ILE A 7 7.799 -1.530 -3.696 1.00 0.00 H new ATOM 0 HA ILE A 7 6.953 0.593 -2.032 1.00 0.00 H new ATOM 0 HB ILE A 7 8.832 1.865 -2.854 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.842 1.258 -5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.430 1.158 -4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.644 0.311 -2.124 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.206 0.217 -1.079 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.510 -1.050 -2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.073 -0.673 -6.052 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.249 -1.298 -4.395 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.636 -1.197 -5.141 1.00 0.00 H new ATOM 108 N PRO A 8 5.945 2.381 -3.581 1.00 0.00 N ATOM 109 CA PRO A 8 6.068 2.843 -2.186 1.00 0.00 C ATOM 110 C PRO A 8 5.023 2.177 -1.257 1.00 0.00 C ATOM 111 O PRO A 8 3.837 2.083 -1.620 1.00 0.00 O ATOM 112 CB PRO A 8 5.786 4.355 -2.293 1.00 0.00 C ATOM 113 CG PRO A 8 5.649 4.637 -3.758 1.00 0.00 C ATOM 114 CD PRO A 8 5.225 3.352 -4.388 1.00 0.00 C ATOM 0 HA PRO A 8 7.040 2.598 -1.757 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.876 4.623 -1.756 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.598 4.937 -1.856 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.913 5.421 -3.937 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.593 4.984 -4.178 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.146 3.207 -4.338 1.00 0.00 H new ATOM 0 HD3 PRO A 8 5.505 3.299 -5.440 1.00 0.00 H new ATOM 122 N PRO A 9 5.437 1.696 -0.057 1.00 0.00 N ATOM 123 CA PRO A 9 4.530 1.049 0.893 1.00 0.00 C ATOM 124 C PRO A 9 3.572 2.055 1.515 1.00 0.00 C ATOM 125 O PRO A 9 3.972 2.908 2.327 1.00 0.00 O ATOM 126 CB PRO A 9 5.461 0.464 1.972 1.00 0.00 C ATOM 127 CG PRO A 9 6.837 0.586 1.415 1.00 0.00 C ATOM 128 CD PRO A 9 6.805 1.746 0.471 1.00 0.00 C ATOM 0 HA PRO A 9 3.909 0.293 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.367 1.011 2.910 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.213 -0.576 2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.565 0.751 2.209 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.130 -0.328 0.898 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.008 2.688 0.980 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.548 1.645 -0.320 1.00 0.00 H new ATOM 136 N ARG A 10 2.343 2.003 1.095 1.00 0.00 N ATOM 137 CA ARG A 10 1.318 2.906 1.564 1.00 0.00 C ATOM 138 C ARG A 10 0.116 2.110 2.014 1.00 0.00 C ATOM 139 O ARG A 10 -0.101 1.003 1.527 1.00 0.00 O ATOM 140 CB ARG A 10 0.932 3.868 0.445 1.00 0.00 C ATOM 141 CG ARG A 10 2.077 4.753 -0.010 1.00 0.00 C ATOM 142 CD ARG A 10 1.693 5.598 -1.191 1.00 0.00 C ATOM 143 NE ARG A 10 2.793 6.472 -1.614 1.00 0.00 N ATOM 144 CZ ARG A 10 2.992 6.895 -2.865 1.00 0.00 C ATOM 145 NH1 ARG A 10 2.157 6.537 -3.830 1.00 0.00 N ATOM 146 NH2 ARG A 10 4.026 7.672 -3.144 1.00 0.00 N ATOM 0 H ARG A 10 2.013 1.325 0.408 1.00 0.00 H new ATOM 0 HA ARG A 10 1.694 3.485 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.565 3.295 -0.406 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.109 4.497 0.784 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.387 5.397 0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.935 4.133 -0.270 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.401 4.953 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.823 6.204 -0.937 1.00 0.00 H new ATOM 0 HE ARG A 10 3.454 6.779 -0.900 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.360 5.937 -3.618 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.311 6.862 -4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.671 7.948 -2.404 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.178 7.995 -4.099 1.00 0.00 H new ATOM 160 N CYS A 11 -0.652 2.653 2.927 1.00 0.00 N ATOM 161 CA CYS A 11 -1.816 1.964 3.449 1.00 0.00 C ATOM 162 C CYS A 11 -3.103 2.696 3.114 1.00 0.00 C ATOM 163 O CYS A 11 -3.290 3.873 3.455 1.00 0.00 O ATOM 164 CB CYS A 11 -1.685 1.732 4.950 1.00 0.00 C ATOM 165 SG CYS A 11 -0.285 0.653 5.403 1.00 0.00 S ATOM 0 H CYS A 11 -0.493 3.577 3.329 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.866 0.991 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.568 2.694 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.609 1.290 5.323 1.00 0.00 H new ATOM 170 N PHE A 12 -3.966 2.008 2.430 1.00 0.00 N ATOM 171 CA PHE A 12 -5.240 2.523 1.995 1.00 0.00 C ATOM 172 C PHE A 12 -6.328 2.124 3.006 1.00 0.00 C ATOM 173 O PHE A 12 -6.180 1.109 3.701 1.00 0.00 O ATOM 174 CB PHE A 12 -5.546 1.983 0.592 1.00 0.00 C ATOM 175 CG PHE A 12 -4.529 2.397 -0.446 1.00 0.00 C ATOM 176 CD1 PHE A 12 -4.714 3.550 -1.185 1.00 0.00 C ATOM 177 CD2 PHE A 12 -3.388 1.638 -0.673 1.00 0.00 C ATOM 178 CE1 PHE A 12 -3.785 3.940 -2.128 1.00 0.00 C ATOM 179 CE2 PHE A 12 -2.458 2.024 -1.615 1.00 0.00 C ATOM 180 CZ PHE A 12 -2.657 3.177 -2.344 1.00 0.00 C ATOM 0 H PHE A 12 -3.803 1.042 2.148 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.214 3.612 1.945 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.591 0.895 0.632 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.532 2.332 0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.595 4.153 -1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.227 0.734 -0.104 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.942 4.844 -2.698 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.575 1.424 -1.781 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.931 3.482 -3.083 1.00 0.00 H new ATOM 190 N PRO A 13 -7.417 2.927 3.134 1.00 0.00 N ATOM 191 CA PRO A 13 -8.493 2.715 4.140 1.00 0.00 C ATOM 192 C PRO A 13 -9.218 1.365 4.046 1.00 0.00 C ATOM 193 O PRO A 13 -9.882 0.941 5.000 1.00 0.00 O ATOM 194 CB PRO A 13 -9.482 3.860 3.878 1.00 0.00 C ATOM 195 CG PRO A 13 -9.155 4.358 2.515 1.00 0.00 C ATOM 196 CD PRO A 13 -7.684 4.135 2.329 1.00 0.00 C ATOM 0 HA PRO A 13 -8.060 2.705 5.140 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.513 3.509 3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.375 4.650 4.621 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.728 3.824 1.758 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.404 5.415 2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.430 3.983 1.280 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.101 4.987 2.678 1.00 0.00 H new ATOM 204 N ASP A 14 -9.092 0.683 2.926 1.00 0.00 N ATOM 205 CA ASP A 14 -9.744 -0.623 2.754 1.00 0.00 C ATOM 206 C ASP A 14 -8.929 -1.718 3.435 1.00 0.00 C ATOM 207 O ASP A 14 -9.337 -2.881 3.481 1.00 0.00 O ATOM 208 CB ASP A 14 -9.933 -0.978 1.272 1.00 0.00 C ATOM 209 CG ASP A 14 -8.636 -1.307 0.560 1.00 0.00 C ATOM 210 OD1 ASP A 14 -7.855 -0.381 0.282 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.400 -2.496 0.248 1.00 0.00 O ATOM 0 H ASP A 14 -8.551 0.998 2.121 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.729 -0.553 3.217 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.608 -1.830 1.194 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.415 -0.142 0.765 1.00 0.00 H new TER 216 ASP A 14