USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, 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+ 156:sc= -0.45 (180deg=-0.673) USER MOD Single : A 4 THR OG1 : rot -162:sc= 0.523 USER MOD Single : A 5 LYS NZ :NH3+ -150:sc= -0.0104 (180deg=-0.429) USER MOD Single : A 6 SER OG : rot 37:sc= 0.022 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.276 14.430 4.046 1.00 0.00 N ATOM 2 CA GLY A 1 5.654 13.014 3.780 1.00 0.00 C ATOM 3 C GLY A 1 4.441 12.110 4.008 1.00 0.00 C ATOM 4 O GLY A 1 4.573 10.934 4.281 1.00 0.00 O ATOM 0 H2 GLY A 1 6.126 14.976 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.012 12.908 2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.472 12.715 4.436 1.00 0.00 H new ATOM 8 N ARG A 2 3.258 12.650 3.899 1.00 0.00 N ATOM 9 CA ARG A 2 2.037 11.820 4.110 1.00 0.00 C ATOM 10 C ARG A 2 1.167 11.827 2.849 1.00 0.00 C ATOM 11 O ARG A 2 1.084 12.814 2.147 1.00 0.00 O ATOM 12 CB ARG A 2 1.302 12.487 5.273 1.00 0.00 C ATOM 13 CG ARG A 2 2.219 12.535 6.495 1.00 0.00 C ATOM 14 CD ARG A 2 2.417 11.119 7.041 1.00 0.00 C ATOM 15 NE ARG A 2 3.187 11.301 8.303 1.00 0.00 N ATOM 16 CZ ARG A 2 3.063 10.437 9.273 1.00 0.00 C ATOM 17 NH1 ARG A 2 2.310 10.715 10.302 1.00 0.00 N ATOM 18 NH2 ARG A 2 3.692 9.295 9.214 1.00 0.00 N ATOM 0 H ARG A 2 3.084 13.629 3.673 1.00 0.00 H new ATOM 0 HA ARG A 2 2.277 10.778 4.323 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.997 13.496 4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.393 11.933 5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.181 12.969 6.224 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.785 13.175 7.263 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.461 10.630 7.228 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.961 10.494 6.332 1.00 0.00 H new ATOM 0 HE ARG A 2 3.811 12.101 8.409 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.818 11.608 10.348 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.213 10.040 11.060 1.00 0.00 H new ATOM 0 HH21 ARG A 2 4.281 9.078 8.410 1.00 0.00 H new ATOM 0 HH22 ARG A 2 3.595 8.620 9.972 1.00 0.00 H new ATOM 32 N CYS A 3 0.521 10.731 2.559 1.00 0.00 N ATOM 33 CA CYS A 3 -0.343 10.676 1.344 1.00 0.00 C ATOM 34 C CYS A 3 -1.725 10.123 1.703 1.00 0.00 C ATOM 35 O CYS A 3 -1.901 9.481 2.720 1.00 0.00 O ATOM 36 CB CYS A 3 0.381 9.730 0.386 1.00 0.00 C ATOM 37 SG CYS A 3 2.054 10.352 0.075 1.00 0.00 S ATOM 0 H CYS A 3 0.553 9.873 3.109 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.500 11.661 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.427 8.728 0.813 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.170 9.652 -0.551 1.00 0.00 H new ATOM 42 N THR A 4 -2.705 10.366 0.876 1.00 0.00 N ATOM 43 CA THR A 4 -4.074 9.853 1.173 1.00 0.00 C ATOM 44 C THR A 4 -4.089 8.324 1.120 1.00 0.00 C ATOM 45 O THR A 4 -4.859 7.675 1.800 1.00 0.00 O ATOM 46 CB THR A 4 -4.962 10.437 0.073 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.204 10.578 -1.120 1.00 0.00 O ATOM 48 CG2 THR A 4 -5.487 11.804 0.511 1.00 0.00 C ATOM 0 H THR A 4 -2.618 10.896 0.009 1.00 0.00 H new ATOM 0 HA THR A 4 -4.416 10.139 2.168 1.00 0.00 H new ATOM 0 HB THR A 4 -5.804 9.769 -0.108 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.661 11.198 -1.726 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.120 12.219 -0.274 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.069 11.694 1.426 1.00 0.00 H new ATOM 0 HG23 THR A 4 -4.647 12.475 0.693 1.00 0.00 H new ATOM 56 N LYS A 5 -3.242 7.743 0.315 1.00 0.00 N ATOM 57 CA LYS A 5 -3.206 6.255 0.217 1.00 0.00 C ATOM 58 C LYS A 5 -4.629 5.693 0.177 1.00 0.00 C ATOM 59 O LYS A 5 -5.329 5.973 -0.782 1.00 0.00 O ATOM 60 CB LYS A 5 -2.481 5.793 1.481 1.00 0.00 C ATOM 61 CG LYS A 5 -1.081 6.410 1.520 1.00 0.00 C ATOM 62 CD LYS A 5 -0.322 5.877 2.737 1.00 0.00 C ATOM 63 CE LYS A 5 1.081 6.488 2.770 1.00 0.00 C ATOM 64 NZ LYS A 5 1.835 5.767 1.706 1.00 0.00 N ATOM 65 OXT LYS A 5 -4.994 4.991 1.106 1.00 0.00 O ATOM 0 H LYS A 5 -2.573 8.233 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.705 5.912 -0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.045 6.089 2.365 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.411 4.705 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.540 6.167 0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.152 7.497 1.570 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.860 6.125 3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -0.256 4.790 2.691 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.050 7.560 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.548 6.354 3.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.841 5.721 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.458 4.803 1.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.732 6.274 0.804 1.00 0.00 H new ATOM 79 N SER A 6 -9.828 5.616 -9.773 1.00 0.00 N ATOM 80 CA SER A 6 -10.058 7.022 -9.333 1.00 0.00 C ATOM 81 C SER A 6 -8.816 7.873 -9.612 1.00 0.00 C ATOM 82 O SER A 6 -7.886 7.437 -10.261 1.00 0.00 O ATOM 83 CB SER A 6 -10.316 6.929 -7.829 1.00 0.00 C ATOM 84 OG SER A 6 -11.596 6.356 -7.603 1.00 0.00 O ATOM 0 HA SER A 6 -10.889 7.489 -9.861 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.545 6.322 -7.354 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.265 7.920 -7.378 1.00 0.00 H new ATOM 0 HG SER A 6 -11.766 5.660 -8.272 1.00 0.00 H new ATOM 92 N ILE A 7 -8.794 9.085 -9.128 1.00 0.00 N ATOM 93 CA ILE A 7 -7.612 9.962 -9.367 1.00 0.00 C ATOM 94 C ILE A 7 -6.395 9.429 -8.602 1.00 0.00 C ATOM 95 O ILE A 7 -6.539 8.672 -7.663 1.00 0.00 O ATOM 96 CB ILE A 7 -8.024 11.334 -8.832 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.567 11.186 -7.410 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.109 11.928 -9.733 1.00 0.00 C ATOM 99 CD1 ILE A 7 -7.646 11.919 -6.433 1.00 0.00 C ATOM 0 H ILE A 7 -9.543 9.506 -8.578 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.332 10.002 -10.420 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.157 11.995 -8.822 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.576 11.594 -7.350 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.633 10.131 -7.142 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.403 12.906 -9.352 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.722 12.035 -10.746 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.976 11.267 -9.743 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.033 11.814 -5.419 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.645 11.491 -6.486 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.603 12.976 -6.697 1.00 0.00 H new ATOM 111 N PRO A 8 -5.226 9.845 -9.029 1.00 0.00 N ATOM 112 CA PRO A 8 -3.973 9.402 -8.373 1.00 0.00 C ATOM 113 C PRO A 8 -3.948 9.850 -6.905 1.00 0.00 C ATOM 114 O PRO A 8 -4.571 10.830 -6.549 1.00 0.00 O ATOM 115 CB PRO A 8 -2.894 10.122 -9.186 1.00 0.00 C ATOM 116 CG PRO A 8 -3.578 10.957 -10.287 1.00 0.00 C ATOM 117 CD PRO A 8 -5.097 10.771 -10.179 1.00 0.00 C ATOM 0 HA PRO A 8 -3.846 8.320 -8.355 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.300 10.766 -8.538 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.210 9.399 -9.630 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.318 12.010 -10.178 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.229 10.643 -11.271 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.610 11.716 -9.999 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.520 10.348 -11.090 1.00 0.00 H new ATOM 125 N PRO A 9 -3.224 9.114 -6.097 1.00 0.00 N ATOM 126 CA PRO A 9 -3.119 9.442 -4.655 1.00 0.00 C ATOM 127 C PRO A 9 -2.493 10.827 -4.466 1.00 0.00 C ATOM 128 O PRO A 9 -1.760 11.308 -5.307 1.00 0.00 O ATOM 129 CB PRO A 9 -2.195 8.342 -4.126 1.00 0.00 C ATOM 130 CG PRO A 9 -1.804 7.417 -5.295 1.00 0.00 C ATOM 131 CD PRO A 9 -2.479 7.924 -6.575 1.00 0.00 C ATOM 0 HA PRO A 9 -4.080 9.478 -4.141 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.304 8.781 -3.678 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.697 7.771 -3.345 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.721 7.404 -5.419 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.113 6.393 -5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.750 8.183 -7.343 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.144 7.176 -7.007 1.00 0.00 H new ATOM 139 N ILE A 10 -2.777 11.472 -3.368 1.00 0.00 N ATOM 140 CA ILE A 10 -2.199 12.826 -3.128 1.00 0.00 C ATOM 141 C ILE A 10 -1.204 12.778 -1.965 1.00 0.00 C ATOM 142 O ILE A 10 -1.439 12.138 -0.960 1.00 0.00 O ATOM 143 CB ILE A 10 -3.395 13.710 -2.775 1.00 0.00 C ATOM 144 CG1 ILE A 10 -4.433 13.634 -3.897 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.926 15.157 -2.610 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.712 14.350 -3.456 1.00 0.00 C ATOM 0 H ILE A 10 -3.384 11.121 -2.627 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.656 13.203 -3.995 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.842 13.364 -1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.039 14.094 -4.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.650 12.593 -4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.778 15.789 -2.358 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.186 15.211 -1.812 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.480 15.504 -3.542 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.452 14.297 -4.254 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.108 13.870 -2.561 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.488 15.394 -3.238 1.00 0.00 H new ATOM 158 N CYS A 11 -0.095 13.453 -2.095 1.00 0.00 N ATOM 159 CA CYS A 11 0.915 13.447 -0.996 1.00 0.00 C ATOM 160 C CYS A 11 1.175 14.875 -0.512 1.00 0.00 C ATOM 161 O CYS A 11 1.070 15.825 -1.263 1.00 0.00 O ATOM 162 CB CYS A 11 2.177 12.854 -1.622 1.00 0.00 C ATOM 163 SG CYS A 11 1.973 11.066 -1.814 1.00 0.00 S ATOM 0 H CYS A 11 0.156 14.008 -2.913 1.00 0.00 H new ATOM 0 HA CYS A 11 0.582 12.874 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.366 13.315 -2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.042 13.067 -0.994 1.00 0.00 H new ATOM 168 N PHE A 12 1.513 15.036 0.739 1.00 0.00 N ATOM 169 CA PHE A 12 1.779 16.405 1.269 1.00 0.00 C ATOM 170 C PHE A 12 3.269 16.567 1.595 1.00 0.00 C ATOM 171 O PHE A 12 3.990 15.592 1.686 1.00 0.00 O ATOM 172 CB PHE A 12 0.936 16.506 2.541 1.00 0.00 C ATOM 173 CG PHE A 12 -0.504 16.763 2.170 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.290 15.725 1.654 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.055 18.039 2.341 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.626 15.962 1.309 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.392 18.276 1.997 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.177 17.237 1.481 1.00 0.00 C ATOM 0 H PHE A 12 1.616 14.280 1.416 1.00 0.00 H new ATOM 0 HA PHE A 12 1.526 17.184 0.550 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.015 15.584 3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 12 1.309 17.311 3.174 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.865 14.741 1.522 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.449 18.840 2.738 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.231 15.161 0.910 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.818 19.260 2.130 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.208 17.420 1.216 1.00 0.00 H new ATOM 188 N PRO A 13 3.686 17.798 1.761 1.00 0.00 N ATOM 189 CA PRO A 13 5.104 18.088 2.079 1.00 0.00 C ATOM 190 C PRO A 13 5.499 17.444 3.414 1.00 0.00 C ATOM 191 O PRO A 13 6.662 17.367 3.755 1.00 0.00 O ATOM 192 CB PRO A 13 5.123 19.616 2.178 1.00 0.00 C ATOM 193 CG PRO A 13 3.701 20.147 1.910 1.00 0.00 C ATOM 194 CD PRO A 13 2.770 18.958 1.641 1.00 0.00 C ATOM 0 HA PRO A 13 5.806 17.697 1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.462 19.926 3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.824 20.033 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.344 20.719 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.706 20.823 1.055 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.956 18.909 2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.315 19.015 0.652 1.00 0.00 H new ATOM 202 N ASP A 14 4.539 16.984 4.167 1.00 0.00 N ATOM 203 CA ASP A 14 4.860 16.347 5.477 1.00 0.00 C ATOM 204 C ASP A 14 5.258 14.882 5.269 1.00 0.00 C ATOM 205 O ASP A 14 5.544 14.168 6.210 1.00 0.00 O ATOM 206 CB ASP A 14 3.571 16.443 6.291 1.00 0.00 C ATOM 207 CG ASP A 14 2.440 15.737 5.541 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.712 15.172 4.495 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.321 15.775 6.026 1.00 0.00 O ATOM 0 H ASP A 14 3.547 17.021 3.933 1.00 0.00 H new ATOM 0 HA ASP A 14 5.695 16.834 5.980 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.712 15.987 7.271 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.312 17.488 6.460 1.00 0.00 H new TER 214 ASP A 14