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+ 148:sc= -0.75 (180deg=-1.02) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.325 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.55! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.322 14.602 4.289 1.00 0.00 N ATOM 2 CA GLY A 1 5.848 13.225 4.065 1.00 0.00 C ATOM 3 C GLY A 1 4.705 12.216 4.197 1.00 0.00 C ATOM 4 O GLY A 1 4.925 11.039 4.401 1.00 0.00 O ATOM 0 H2 GLY A 1 6.060 15.188 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.299 13.153 3.075 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.631 13.001 4.789 1.00 0.00 H new ATOM 8 N ARG A 2 3.486 12.666 4.083 1.00 0.00 N ATOM 9 CA ARG A 2 2.331 11.731 4.203 1.00 0.00 C ATOM 10 C ARG A 2 1.508 11.739 2.913 1.00 0.00 C ATOM 11 O ARG A 2 1.317 12.768 2.293 1.00 0.00 O ATOM 12 CB ARG A 2 1.504 12.271 5.371 1.00 0.00 C ATOM 13 CG ARG A 2 0.335 11.324 5.649 1.00 0.00 C ATOM 14 CD ARG A 2 -0.512 11.882 6.793 1.00 0.00 C ATOM 15 NE ARG A 2 -1.529 10.827 7.065 1.00 0.00 N ATOM 16 CZ ARG A 2 -1.657 10.339 8.269 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.731 10.594 8.965 1.00 0.00 N ATOM 18 NH2 ARG A 2 -0.711 9.598 8.777 1.00 0.00 N ATOM 0 H ARG A 2 3.239 13.641 3.912 1.00 0.00 H new ATOM 0 HA ARG A 2 2.648 10.702 4.370 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.128 12.366 6.259 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.131 13.268 5.136 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.275 11.209 4.753 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.709 10.334 5.909 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.097 12.081 7.675 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.984 12.823 6.513 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.125 10.486 6.311 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.470 11.174 8.568 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.831 10.213 9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.129 9.400 8.233 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.811 9.217 9.718 1.00 0.00 H new ATOM 32 N CYS A 3 1.018 10.601 2.502 1.00 0.00 N ATOM 33 CA CYS A 3 0.208 10.545 1.252 1.00 0.00 C ATOM 34 C CYS A 3 -1.161 9.922 1.537 1.00 0.00 C ATOM 35 O CYS A 3 -1.326 9.162 2.472 1.00 0.00 O ATOM 36 CB CYS A 3 1.012 9.661 0.298 1.00 0.00 C ATOM 37 SG CYS A 3 2.584 10.468 -0.092 1.00 0.00 S ATOM 0 H CYS A 3 1.144 9.708 2.978 1.00 0.00 H new ATOM 0 HA CYS A 3 0.025 11.535 0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.194 8.688 0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.445 9.484 -0.616 1.00 0.00 H new ATOM 42 N THR A 4 -2.145 10.235 0.739 1.00 0.00 N ATOM 43 CA THR A 4 -3.501 9.660 0.966 1.00 0.00 C ATOM 44 C THR A 4 -3.670 8.371 0.156 1.00 0.00 C ATOM 45 O THR A 4 -2.845 8.031 -0.667 1.00 0.00 O ATOM 46 CB THR A 4 -4.474 10.733 0.474 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.329 10.894 -0.930 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.172 12.058 1.175 1.00 0.00 C ATOM 0 H THR A 4 -2.069 10.864 -0.060 1.00 0.00 H new ATOM 0 HA THR A 4 -3.672 9.404 2.012 1.00 0.00 H new ATOM 0 HB THR A 4 -5.496 10.429 0.701 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.953 11.580 -1.247 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.866 12.822 0.824 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.284 11.934 2.252 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.151 12.364 0.950 1.00 0.00 H new ATOM 56 N LYS A 5 -4.735 7.652 0.384 1.00 0.00 N ATOM 57 CA LYS A 5 -4.956 6.386 -0.372 1.00 0.00 C ATOM 58 C LYS A 5 -5.710 6.672 -1.674 1.00 0.00 C ATOM 59 O LYS A 5 -6.902 6.927 -1.601 1.00 0.00 O ATOM 60 CB LYS A 5 -5.800 5.512 0.555 1.00 0.00 C ATOM 61 CG LYS A 5 -5.016 5.226 1.838 1.00 0.00 C ATOM 62 CD LYS A 5 -5.816 4.266 2.720 1.00 0.00 C ATOM 63 CE LYS A 5 -5.092 4.076 4.054 1.00 0.00 C ATOM 64 NZ LYS A 5 -5.987 4.704 5.068 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.084 6.631 -2.720 1.00 0.00 O ATOM 0 H LYS A 5 -5.461 7.886 1.061 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.019 5.901 -0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.737 6.015 0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.057 4.577 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.046 4.792 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.824 6.155 2.374 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.818 4.661 2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.933 3.306 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.931 3.020 4.269 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.112 4.552 4.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.559 4.615 6.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.117 5.711 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.910 4.225 5.060 1.00 0.00 H new ATOM 79 N SER A 6 -9.612 5.283 -9.270 1.00 0.00 N ATOM 80 CA SER A 6 -9.983 6.701 -8.993 1.00 0.00 C ATOM 81 C SER A 6 -8.782 7.619 -9.231 1.00 0.00 C ATOM 82 O SER A 6 -7.748 7.195 -9.708 1.00 0.00 O ATOM 83 CB SER A 6 -10.390 6.721 -7.520 1.00 0.00 C ATOM 84 OG SER A 6 -10.389 8.060 -7.046 1.00 0.00 O ATOM 0 HA SER A 6 -10.784 7.053 -9.643 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.380 6.282 -7.399 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.700 6.116 -6.933 1.00 0.00 H new ATOM 0 HG SER A 6 -10.652 8.073 -6.102 1.00 0.00 H new ATOM 92 N ILE A 7 -8.910 8.875 -8.901 1.00 0.00 N ATOM 93 CA ILE A 7 -7.774 9.820 -9.109 1.00 0.00 C ATOM 94 C ILE A 7 -6.526 9.318 -8.372 1.00 0.00 C ATOM 95 O ILE A 7 -6.633 8.611 -7.389 1.00 0.00 O ATOM 96 CB ILE A 7 -8.250 11.146 -8.514 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.844 10.901 -7.127 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.317 11.758 -9.424 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.467 12.058 -6.199 1.00 0.00 C ATOM 0 H ILE A 7 -9.750 9.288 -8.497 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.504 9.917 -10.161 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.405 11.830 -8.431 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.928 10.813 -7.194 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.473 9.960 -6.722 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.657 12.703 -9.001 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.894 11.934 -10.413 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.161 11.073 -9.507 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.890 11.884 -5.210 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.382 12.124 -6.123 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.860 12.991 -6.603 1.00 0.00 H new ATOM 111 N PRO A 8 -5.376 9.700 -8.872 1.00 0.00 N ATOM 112 CA PRO A 8 -4.098 9.280 -8.252 1.00 0.00 C ATOM 113 C PRO A 8 -4.000 9.806 -6.813 1.00 0.00 C ATOM 114 O PRO A 8 -4.553 10.840 -6.496 1.00 0.00 O ATOM 115 CB PRO A 8 -3.052 9.944 -9.153 1.00 0.00 C ATOM 116 CG PRO A 8 -3.779 10.725 -10.265 1.00 0.00 C ATOM 117 CD PRO A 8 -5.293 10.563 -10.076 1.00 0.00 C ATOM 0 HA PRO A 8 -3.979 8.199 -8.181 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.423 10.616 -8.569 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.396 9.190 -9.588 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.505 11.779 -10.227 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.479 10.353 -11.245 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.788 11.522 -9.923 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.763 10.097 -10.942 1.00 0.00 H new ATOM 125 N PRO A 9 -3.297 9.073 -5.984 1.00 0.00 N ATOM 126 CA PRO A 9 -3.128 9.474 -4.567 1.00 0.00 C ATOM 127 C PRO A 9 -2.408 10.823 -4.473 1.00 0.00 C ATOM 128 O PRO A 9 -1.621 11.179 -5.327 1.00 0.00 O ATOM 129 CB PRO A 9 -2.262 8.346 -3.998 1.00 0.00 C ATOM 130 CG PRO A 9 -1.965 7.334 -5.122 1.00 0.00 C ATOM 131 CD PRO A 9 -2.638 7.815 -6.413 1.00 0.00 C ATOM 0 HA PRO A 9 -4.069 9.603 -4.033 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.332 8.749 -3.598 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.777 7.854 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.889 7.240 -5.270 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.337 6.347 -4.848 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.913 7.988 -7.208 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.358 7.088 -6.790 1.00 0.00 H new ATOM 139 N ILE A 10 -2.670 11.575 -3.439 1.00 0.00 N ATOM 140 CA ILE A 10 -1.999 12.899 -3.291 1.00 0.00 C ATOM 141 C ILE A 10 -1.033 12.871 -2.103 1.00 0.00 C ATOM 142 O ILE A 10 -1.315 12.291 -1.075 1.00 0.00 O ATOM 143 CB ILE A 10 -3.134 13.891 -3.036 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.134 13.830 -4.193 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.560 15.306 -2.933 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.312 14.760 -3.897 1.00 0.00 C ATOM 0 H ILE A 10 -3.319 11.331 -2.691 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.413 13.167 -4.170 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.639 13.634 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.649 14.125 -5.123 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.488 12.808 -4.328 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.368 16.014 -2.751 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.847 15.350 -2.110 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.055 15.563 -3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.025 14.717 -4.720 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.802 14.445 -2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.949 15.782 -3.783 1.00 0.00 H new ATOM 158 N CYS A 11 0.107 13.494 -2.240 1.00 0.00 N ATOM 159 CA CYS A 11 1.090 13.502 -1.119 1.00 0.00 C ATOM 160 C CYS A 11 1.262 14.923 -0.576 1.00 0.00 C ATOM 161 O CYS A 11 1.073 15.894 -1.281 1.00 0.00 O ATOM 162 CB CYS A 11 2.397 13.002 -1.735 1.00 0.00 C ATOM 163 SG CYS A 11 2.313 11.207 -1.953 1.00 0.00 S ATOM 0 H CYS A 11 0.399 13.997 -3.078 1.00 0.00 H new ATOM 0 HA CYS A 11 0.769 12.880 -0.284 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.568 13.488 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.238 13.262 -1.092 1.00 0.00 H new ATOM 168 N PHE A 12 1.622 15.051 0.672 1.00 0.00 N ATOM 169 CA PHE A 12 1.806 16.410 1.258 1.00 0.00 C ATOM 170 C PHE A 12 3.266 16.609 1.685 1.00 0.00 C ATOM 171 O PHE A 12 4.000 15.653 1.837 1.00 0.00 O ATOM 172 CB PHE A 12 0.883 16.444 2.476 1.00 0.00 C ATOM 173 CG PHE A 12 -0.524 16.099 2.051 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.096 16.735 0.942 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.257 15.144 2.764 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.401 16.416 0.547 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.562 14.824 2.369 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.134 15.461 1.261 1.00 0.00 C ATOM 0 H PHE A 12 1.797 14.275 1.311 1.00 0.00 H new ATOM 0 HA PHE A 12 1.572 17.202 0.547 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.231 15.737 3.229 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.904 17.433 2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.530 17.472 0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.816 14.653 3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.842 16.907 -0.308 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.127 14.086 2.919 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.141 15.215 0.957 1.00 0.00 H new ATOM 188 N PRO A 13 3.644 17.851 1.867 1.00 0.00 N ATOM 189 CA PRO A 13 5.030 18.176 2.279 1.00 0.00 C ATOM 190 C PRO A 13 5.343 17.555 3.644 1.00 0.00 C ATOM 191 O PRO A 13 6.481 17.510 4.071 1.00 0.00 O ATOM 192 CB PRO A 13 5.008 19.705 2.363 1.00 0.00 C ATOM 193 CG PRO A 13 3.597 20.202 1.991 1.00 0.00 C ATOM 194 CD PRO A 13 2.713 18.990 1.670 1.00 0.00 C ATOM 0 HA PRO A 13 5.790 17.795 1.598 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.270 20.032 3.369 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.749 20.131 1.686 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.169 20.773 2.815 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.647 20.871 1.132 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.851 18.929 2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.328 19.027 0.651 1.00 0.00 H new ATOM 202 N ASP A 14 4.343 17.075 4.333 1.00 0.00 N ATOM 203 CA ASP A 14 4.584 16.458 5.668 1.00 0.00 C ATOM 204 C ASP A 14 5.127 15.035 5.504 1.00 0.00 C ATOM 205 O ASP A 14 5.365 14.337 6.468 1.00 0.00 O ATOM 206 CB ASP A 14 3.216 16.435 6.348 1.00 0.00 C ATOM 207 CG ASP A 14 2.247 15.593 5.515 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.706 14.932 4.598 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.064 15.623 5.809 1.00 0.00 O ATOM 0 H ASP A 14 3.370 17.084 4.029 1.00 0.00 H new ATOM 0 HA ASP A 14 5.319 17.012 6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.304 16.021 7.352 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.834 17.450 6.454 1.00 0.00 H new TER 214 ASP A 14