USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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 Set 1.1: A 4 THR OG1 : rot 120:sc= 2.05 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.877 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.324 -5.706 1.316 1.00 0.00 N ATOM 2 CA GLY A 1 6.239 -6.100 2.423 1.00 0.00 C ATOM 3 C GLY A 1 7.009 -4.920 2.983 1.00 0.00 C ATOM 4 O GLY A 1 6.411 -3.920 3.386 1.00 0.00 O ATOM 0 H1 GLY A 1 4.820 -6.546 0.966 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.635 -5.010 1.666 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.877 -5.287 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.660 -6.565 3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.942 -6.850 2.060 1.00 0.00 H new ATOM 10 N ARG A 2 8.338 -5.032 3.004 1.00 0.00 N ATOM 11 CA ARG A 2 9.189 -3.957 3.513 1.00 0.00 C ATOM 12 C ARG A 2 9.127 -2.751 2.578 1.00 0.00 C ATOM 13 O ARG A 2 9.336 -2.888 1.383 1.00 0.00 O ATOM 14 CB ARG A 2 10.644 -4.429 3.645 1.00 0.00 C ATOM 15 CG ARG A 2 11.316 -4.699 2.308 1.00 0.00 C ATOM 16 CD ARG A 2 12.828 -4.749 2.427 1.00 0.00 C ATOM 17 NE ARG A 2 13.297 -5.952 3.109 1.00 0.00 N ATOM 18 CZ ARG A 2 14.583 -6.295 3.203 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.526 -5.534 2.650 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.925 -7.405 3.844 1.00 0.00 N ATOM 0 H ARG A 2 8.846 -5.853 2.676 1.00 0.00 H new ATOM 0 HA ARG A 2 8.822 -3.672 4.499 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.216 -3.674 4.184 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.670 -5.338 4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.953 -5.645 1.905 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.034 -3.921 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.269 -4.705 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.176 -3.869 2.969 1.00 0.00 H new ATOM 0 HE ARG A 2 12.603 -6.564 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.267 -4.683 2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.507 -5.802 2.726 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.206 -7.994 4.264 1.00 0.00 H new ATOM 0 HH22 ARG A 2 15.907 -7.670 3.917 1.00 0.00 H new ATOM 34 N CYS A 3 8.853 -1.574 3.125 1.00 0.00 N ATOM 35 CA CYS A 3 8.779 -0.356 2.315 1.00 0.00 C ATOM 36 C CYS A 3 9.889 0.617 2.705 1.00 0.00 C ATOM 37 O CYS A 3 10.081 0.907 3.888 1.00 0.00 O ATOM 38 CB CYS A 3 7.409 0.317 2.466 1.00 0.00 C ATOM 39 SG CYS A 3 5.990 -0.752 2.039 1.00 0.00 S ATOM 0 H CYS A 3 8.679 -1.433 4.120 1.00 0.00 H new ATOM 0 HA CYS A 3 8.912 -0.638 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.296 0.656 3.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.382 1.205 1.834 1.00 0.00 H new ATOM 44 N THR A 4 10.616 1.118 1.704 1.00 0.00 N ATOM 45 CA THR A 4 11.710 2.061 1.942 1.00 0.00 C ATOM 46 C THR A 4 11.202 3.358 2.568 1.00 0.00 C ATOM 47 O THR A 4 10.010 3.669 2.500 1.00 0.00 O ATOM 48 CB THR A 4 12.466 2.416 0.643 1.00 0.00 C ATOM 49 OG1 THR A 4 11.597 3.110 -0.256 1.00 0.00 O ATOM 50 CG2 THR A 4 13.011 1.173 -0.041 1.00 0.00 C ATOM 0 H THR A 4 10.467 0.886 0.722 1.00 0.00 H new ATOM 0 HA THR A 4 12.392 1.559 2.628 1.00 0.00 H new ATOM 0 HB THR A 4 13.306 3.056 0.913 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.961 4.001 -0.441 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.537 1.460 -0.952 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.700 0.661 0.630 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.187 0.505 -0.293 1.00 0.00 H new ATOM 58 N LYS A 5 12.120 4.120 3.158 1.00 0.00 N ATOM 59 CA LYS A 5 11.780 5.401 3.780 1.00 0.00 C ATOM 60 C LYS A 5 11.772 6.543 2.751 1.00 0.00 C ATOM 61 O LYS A 5 12.080 7.691 3.082 1.00 0.00 O ATOM 62 CB LYS A 5 12.752 5.716 4.933 1.00 0.00 C ATOM 63 CG LYS A 5 14.209 5.348 4.657 1.00 0.00 C ATOM 64 CD LYS A 5 14.780 6.085 3.451 1.00 0.00 C ATOM 65 CE LYS A 5 15.557 5.146 2.541 1.00 0.00 C ATOM 66 NZ LYS A 5 16.112 5.849 1.349 1.00 0.00 N ATOM 0 H LYS A 5 13.108 3.873 3.219 1.00 0.00 H new ATOM 0 HA LYS A 5 10.772 5.316 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 5 12.696 6.781 5.156 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.420 5.185 5.825 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.811 5.577 5.537 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.283 4.273 4.490 1.00 0.00 H new ATOM 0 HD2 LYS A 5 13.969 6.549 2.890 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.434 6.888 3.790 1.00 0.00 H new ATOM 0 HE2 LYS A 5 16.371 4.689 3.103 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.904 4.338 2.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 16.633 5.171 0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.334 6.263 0.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.756 6.604 1.660 1.00 0.00 H new ATOM 80 N SER A 6 11.406 6.223 1.506 1.00 0.00 N ATOM 81 CA SER A 6 11.348 7.214 0.436 1.00 0.00 C ATOM 82 C SER A 6 9.914 7.401 -0.055 1.00 0.00 C ATOM 83 O SER A 6 8.972 6.856 0.526 1.00 0.00 O ATOM 84 CB SER A 6 12.245 6.780 -0.729 1.00 0.00 C ATOM 85 OG SER A 6 11.756 5.597 -1.340 1.00 0.00 O ATOM 0 H SER A 6 11.145 5.280 1.217 1.00 0.00 H new ATOM 0 HA SER A 6 11.704 8.166 0.831 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.297 7.579 -1.468 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.260 6.613 -0.368 1.00 0.00 H new ATOM 0 HG SER A 6 12.346 5.343 -2.080 1.00 0.00 H new ATOM 91 N ILE A 7 9.761 8.169 -1.131 1.00 0.00 N ATOM 92 CA ILE A 7 8.447 8.426 -1.712 1.00 0.00 C ATOM 93 C ILE A 7 8.539 8.481 -3.239 1.00 0.00 C ATOM 94 O ILE A 7 9.198 9.361 -3.795 1.00 0.00 O ATOM 95 CB ILE A 7 7.836 9.755 -1.195 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.748 9.767 0.338 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.458 9.981 -1.804 1.00 0.00 C ATOM 98 CD1 ILE A 7 9.066 10.055 1.029 1.00 0.00 C ATOM 0 H ILE A 7 10.532 8.625 -1.618 1.00 0.00 H new ATOM 0 HA ILE A 7 7.798 7.605 -1.407 1.00 0.00 H new ATOM 0 HB ILE A 7 8.495 10.567 -1.503 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.018 10.516 0.644 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.375 8.801 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 7 6.044 10.918 -1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.543 10.029 -2.890 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.799 9.158 -1.528 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.920 10.046 2.109 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.795 9.292 0.755 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.432 11.034 0.721 1.00 0.00 H new ATOM 110 N PRO A 8 7.871 7.542 -3.940 1.00 0.00 N ATOM 111 CA PRO A 8 7.077 6.477 -3.317 1.00 0.00 C ATOM 112 C PRO A 8 7.958 5.408 -2.669 1.00 0.00 C ATOM 113 O PRO A 8 8.979 5.012 -3.236 1.00 0.00 O ATOM 114 CB PRO A 8 6.278 5.873 -4.485 1.00 0.00 C ATOM 115 CG PRO A 8 6.525 6.768 -5.656 1.00 0.00 C ATOM 116 CD PRO A 8 7.844 7.437 -5.402 1.00 0.00 C ATOM 0 HA PRO A 8 6.447 6.863 -2.516 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.604 4.855 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.215 5.825 -4.248 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.551 6.197 -6.584 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.728 7.505 -5.758 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.678 6.847 -5.782 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.902 8.415 -5.880 1.00 0.00 H new ATOM 124 N PRO A 9 7.575 4.921 -1.472 1.00 0.00 N ATOM 125 CA PRO A 9 8.336 3.889 -0.755 1.00 0.00 C ATOM 126 C PRO A 9 8.418 2.583 -1.541 1.00 0.00 C ATOM 127 O PRO A 9 7.401 2.070 -2.013 1.00 0.00 O ATOM 128 CB PRO A 9 7.536 3.669 0.534 1.00 0.00 C ATOM 129 CG PRO A 9 6.175 4.199 0.240 1.00 0.00 C ATOM 130 CD PRO A 9 6.372 5.331 -0.726 1.00 0.00 C ATOM 0 HA PRO A 9 9.367 4.199 -0.586 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.499 2.613 0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.990 4.193 1.375 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.539 3.425 -0.190 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.685 4.544 1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.512 5.455 -1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.520 6.280 -0.211 1.00 0.00 H new ATOM 138 N ILE A 10 9.628 2.045 -1.671 1.00 0.00 N ATOM 139 CA ILE A 10 9.831 0.793 -2.391 1.00 0.00 C ATOM 140 C ILE A 10 9.454 -0.386 -1.499 1.00 0.00 C ATOM 141 O ILE A 10 10.228 -0.784 -0.625 1.00 0.00 O ATOM 142 CB ILE A 10 11.295 0.632 -2.860 1.00 0.00 C ATOM 143 CG1 ILE A 10 11.783 1.902 -3.569 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.431 -0.575 -3.777 1.00 0.00 C ATOM 145 CD1 ILE A 10 10.924 2.316 -4.743 1.00 0.00 C ATOM 0 H ILE A 10 10.480 2.456 -1.288 1.00 0.00 H new ATOM 0 HA ILE A 10 9.192 0.814 -3.274 1.00 0.00 H new ATOM 0 HB ILE A 10 11.919 0.472 -1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.815 2.719 -2.848 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.804 1.743 -3.916 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.468 -0.673 -4.098 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.130 -1.475 -3.241 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.792 -0.442 -4.650 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.333 3.221 -5.192 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.912 1.517 -5.484 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.907 2.508 -4.400 1.00 0.00 H new ATOM 157 N CYS A 11 8.255 -0.928 -1.707 1.00 0.00 N ATOM 158 CA CYS A 11 7.779 -2.046 -0.903 1.00 0.00 C ATOM 159 C CYS A 11 8.203 -3.390 -1.500 1.00 0.00 C ATOM 160 O CYS A 11 7.639 -3.849 -2.495 1.00 0.00 O ATOM 161 CB CYS A 11 6.260 -1.972 -0.741 1.00 0.00 C ATOM 162 SG CYS A 11 5.682 -0.434 0.054 1.00 0.00 S ATOM 0 H CYS A 11 7.600 -0.611 -2.422 1.00 0.00 H new ATOM 0 HA CYS A 11 8.238 -1.972 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.794 -2.061 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.924 -2.824 -0.150 1.00 0.00 H new ATOM 167 N PHE A 12 9.205 -4.015 -0.873 1.00 0.00 N ATOM 168 CA PHE A 12 9.723 -5.307 -1.317 1.00 0.00 C ATOM 169 C PHE A 12 8.909 -6.456 -0.719 1.00 0.00 C ATOM 170 O PHE A 12 8.436 -6.365 0.417 1.00 0.00 O ATOM 171 CB PHE A 12 11.200 -5.473 -0.930 1.00 0.00 C ATOM 172 CG PHE A 12 12.088 -4.338 -1.366 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.112 -3.144 -0.660 1.00 0.00 C ATOM 174 CD2 PHE A 12 12.892 -4.464 -2.486 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.921 -2.101 -1.063 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.704 -3.422 -2.894 1.00 0.00 C ATOM 177 CZ PHE A 12 13.718 -2.239 -2.182 1.00 0.00 C ATOM 0 H PHE A 12 9.675 -3.640 -0.049 1.00 0.00 H new ATOM 0 HA PHE A 12 9.637 -5.336 -2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.270 -5.578 0.153 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.575 -6.400 -1.365 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.490 -3.029 0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 12 12.885 -5.387 -3.047 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.931 -1.177 -0.503 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.327 -3.533 -3.769 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.351 -1.424 -2.500 1.00 0.00 H new ATOM 187 N PRO A 13 8.749 -7.559 -1.479 1.00 0.00 N ATOM 188 CA PRO A 13 7.996 -8.743 -1.030 1.00 0.00 C ATOM 189 C PRO A 13 8.567 -9.372 0.246 1.00 0.00 C ATOM 190 O PRO A 13 7.841 -10.033 0.990 1.00 0.00 O ATOM 191 CB PRO A 13 8.104 -9.717 -2.212 1.00 0.00 C ATOM 192 CG PRO A 13 9.269 -9.237 -3.007 1.00 0.00 C ATOM 193 CD PRO A 13 9.299 -7.746 -2.832 1.00 0.00 C ATOM 0 HA PRO A 13 6.970 -8.484 -0.769 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.257 -10.740 -1.867 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.192 -9.715 -2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.196 -9.690 -2.655 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.162 -9.505 -4.058 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.311 -7.351 -2.914 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.697 -7.239 -3.586 1.00 0.00 H new ATOM 201 N ASP A 14 9.865 -9.165 0.498 1.00 0.00 N ATOM 202 CA ASP A 14 10.513 -9.717 1.688 1.00 0.00 C ATOM 203 C ASP A 14 10.117 -8.927 2.934 1.00 0.00 C ATOM 204 O ASP A 14 9.538 -9.536 3.857 1.00 0.00 O ATOM 205 CB ASP A 14 12.040 -9.704 1.519 1.00 0.00 C ATOM 206 CG ASP A 14 12.782 -10.290 2.712 1.00 0.00 C ATOM 207 OD1 ASP A 14 12.705 -9.704 3.814 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.444 -11.335 2.543 1.00 0.00 O ATOM 209 OXT ASP A 14 10.390 -7.709 2.977 1.00 0.00 O ATOM 0 H ASP A 14 10.483 -8.621 -0.105 1.00 0.00 H new ATOM 0 HA ASP A 14 10.180 -10.748 1.811 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.304 -10.266 0.623 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.373 -8.678 1.361 1.00 0.00 H new TER 214 ASP A 14