USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, 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 Set 1.1: A 4 THR OG1 : rot 116:sc= 1.87 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.789 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.104) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.292 -6.808 3.065 1.00 0.00 N ATOM 2 CA GLY A 1 6.419 -6.304 2.231 1.00 0.00 C ATOM 3 C GLY A 1 7.104 -5.094 2.844 1.00 0.00 C ATOM 4 O GLY A 1 6.438 -4.166 3.307 1.00 0.00 O ATOM 0 H1 GLY A 1 4.860 -7.633 2.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.650 -7.084 4.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.579 -6.059 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.150 -7.101 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.045 -6.042 1.241 1.00 0.00 H new ATOM 10 N ARG A 2 8.437 -5.105 2.842 1.00 0.00 N ATOM 11 CA ARG A 2 9.219 -3.998 3.400 1.00 0.00 C ATOM 12 C ARG A 2 9.220 -2.803 2.450 1.00 0.00 C ATOM 13 O ARG A 2 9.473 -2.954 1.262 1.00 0.00 O ATOM 14 CB ARG A 2 10.661 -4.438 3.683 1.00 0.00 C ATOM 15 CG ARG A 2 11.446 -4.828 2.439 1.00 0.00 C ATOM 16 CD ARG A 2 12.909 -5.071 2.766 1.00 0.00 C ATOM 17 NE ARG A 2 13.665 -5.544 1.606 1.00 0.00 N ATOM 18 CZ ARG A 2 14.975 -5.804 1.622 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.684 -5.642 2.737 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.579 -6.229 0.517 1.00 0.00 N ATOM 0 H ARG A 2 8.999 -5.866 2.461 1.00 0.00 H new ATOM 0 HA ARG A 2 8.752 -3.701 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.184 -3.627 4.191 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.643 -5.285 4.369 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.014 -5.728 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.364 -4.039 1.692 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.355 -4.148 3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.983 -5.804 3.569 1.00 0.00 H new ATOM 0 HE ARG A 2 13.160 -5.684 0.731 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.227 -5.317 3.589 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.684 -5.843 2.739 1.00 0.00 H new ATOM 0 HH21 ARG A 2 15.042 -6.356 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.579 -6.428 0.527 1.00 0.00 H new ATOM 34 N CYS A 3 8.941 -1.617 2.980 1.00 0.00 N ATOM 35 CA CYS A 3 8.914 -0.402 2.162 1.00 0.00 C ATOM 36 C CYS A 3 9.973 0.597 2.625 1.00 0.00 C ATOM 37 O CYS A 3 10.131 0.835 3.824 1.00 0.00 O ATOM 38 CB CYS A 3 7.528 0.251 2.213 1.00 0.00 C ATOM 39 SG CYS A 3 6.158 -0.847 1.712 1.00 0.00 S ATOM 0 H CYS A 3 8.731 -1.467 3.967 1.00 0.00 H new ATOM 0 HA CYS A 3 9.135 -0.690 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.343 0.603 3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.529 1.129 1.566 1.00 0.00 H new ATOM 44 N THR A 4 10.690 1.186 1.664 1.00 0.00 N ATOM 45 CA THR A 4 11.730 2.169 1.972 1.00 0.00 C ATOM 46 C THR A 4 11.119 3.437 2.569 1.00 0.00 C ATOM 47 O THR A 4 9.928 3.704 2.392 1.00 0.00 O ATOM 48 CB THR A 4 12.551 2.559 0.723 1.00 0.00 C ATOM 49 OG1 THR A 4 11.717 3.232 -0.224 1.00 0.00 O ATOM 50 CG2 THR A 4 13.176 1.335 0.068 1.00 0.00 C ATOM 0 H THR A 4 10.569 0.999 0.669 1.00 0.00 H new ATOM 0 HA THR A 4 12.395 1.697 2.695 1.00 0.00 H new ATOM 0 HB THR A 4 13.351 3.225 1.046 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.030 4.153 -0.339 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.747 1.643 -0.808 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.839 0.841 0.778 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.390 0.644 -0.236 1.00 0.00 H new ATOM 58 N LYS A 5 11.939 4.219 3.273 1.00 0.00 N ATOM 59 CA LYS A 5 11.471 5.463 3.892 1.00 0.00 C ATOM 60 C LYS A 5 11.450 6.629 2.887 1.00 0.00 C ATOM 61 O LYS A 5 11.630 7.789 3.268 1.00 0.00 O ATOM 62 CB LYS A 5 12.339 5.823 5.115 1.00 0.00 C ATOM 63 CG LYS A 5 13.709 6.425 4.791 1.00 0.00 C ATOM 64 CD LYS A 5 14.638 5.444 4.085 1.00 0.00 C ATOM 65 CE LYS A 5 14.912 4.208 4.933 1.00 0.00 C ATOM 66 NZ LYS A 5 15.594 4.545 6.215 1.00 0.00 N ATOM 0 H LYS A 5 12.926 4.016 3.429 1.00 0.00 H new ATOM 0 HA LYS A 5 10.447 5.295 4.225 1.00 0.00 H new ATOM 0 HB2 LYS A 5 11.788 6.529 5.736 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.488 4.923 5.712 1.00 0.00 H new ATOM 0 HG2 LYS A 5 13.574 7.305 4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 5 14.179 6.762 5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.194 5.142 3.137 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.580 5.940 3.852 1.00 0.00 H new ATOM 0 HE2 LYS A 5 13.972 3.700 5.146 1.00 0.00 H new ATOM 0 HE3 LYS A 5 15.530 3.511 4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.897 3.670 6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 16.425 5.139 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.936 5.062 6.833 1.00 0.00 H new ATOM 80 N SER A 6 11.213 6.320 1.608 1.00 0.00 N ATOM 81 CA SER A 6 11.157 7.341 0.563 1.00 0.00 C ATOM 82 C SER A 6 9.741 7.470 0.003 1.00 0.00 C ATOM 83 O SER A 6 8.811 6.816 0.480 1.00 0.00 O ATOM 84 CB SER A 6 12.134 6.998 -0.566 1.00 0.00 C ATOM 85 OG SER A 6 11.769 5.791 -1.214 1.00 0.00 O ATOM 0 H SER A 6 11.057 5.369 1.274 1.00 0.00 H new ATOM 0 HA SER A 6 11.442 8.295 1.006 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.154 7.811 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.142 6.906 -0.162 1.00 0.00 H new ATOM 0 HG SER A 6 12.409 5.598 -1.931 1.00 0.00 H new ATOM 91 N ILE A 7 9.591 8.312 -1.019 1.00 0.00 N ATOM 92 CA ILE A 7 8.294 8.524 -1.658 1.00 0.00 C ATOM 93 C ILE A 7 8.459 8.672 -3.172 1.00 0.00 C ATOM 94 O ILE A 7 9.088 9.621 -3.643 1.00 0.00 O ATOM 95 CB ILE A 7 7.570 9.782 -1.112 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.350 9.685 0.404 1.00 0.00 C ATOM 97 CG2 ILE A 7 6.239 9.981 -1.824 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.595 9.944 1.226 1.00 0.00 C ATOM 0 H ILE A 7 10.352 8.858 -1.422 1.00 0.00 H new ATOM 0 HA ILE A 7 7.687 7.648 -1.428 1.00 0.00 H new ATOM 0 HB ILE A 7 8.208 10.644 -1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.580 10.399 0.695 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.970 8.692 0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.744 10.868 -1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 7 6.413 10.108 -2.892 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.605 9.109 -1.661 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.356 9.857 2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.361 9.214 0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.965 10.948 1.019 1.00 0.00 H new ATOM 110 N PRO A 8 7.885 7.737 -3.958 1.00 0.00 N ATOM 111 CA PRO A 8 7.128 6.592 -3.436 1.00 0.00 C ATOM 112 C PRO A 8 8.037 5.545 -2.784 1.00 0.00 C ATOM 113 O PRO A 8 9.107 5.231 -3.309 1.00 0.00 O ATOM 114 CB PRO A 8 6.443 6.000 -4.680 1.00 0.00 C ATOM 115 CG PRO A 8 6.680 6.982 -5.782 1.00 0.00 C ATOM 116 CD PRO A 8 7.937 7.718 -5.423 1.00 0.00 C ATOM 0 HA PRO A 8 6.428 6.896 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.861 5.024 -4.929 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.376 5.856 -4.508 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.787 6.474 -6.740 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.840 7.670 -5.878 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.826 7.206 -5.791 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.952 8.724 -5.842 1.00 0.00 H new ATOM 124 N PRO A 9 7.620 4.988 -1.628 1.00 0.00 N ATOM 125 CA PRO A 9 8.398 3.969 -0.906 1.00 0.00 C ATOM 126 C PRO A 9 8.581 2.692 -1.722 1.00 0.00 C ATOM 127 O PRO A 9 7.619 2.163 -2.281 1.00 0.00 O ATOM 128 CB PRO A 9 7.549 3.668 0.335 1.00 0.00 C ATOM 129 CG PRO A 9 6.177 4.133 -0.012 1.00 0.00 C ATOM 130 CD PRO A 9 6.358 5.303 -0.936 1.00 0.00 C ATOM 0 HA PRO A 9 9.403 4.324 -0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.557 2.604 0.570 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.933 4.190 1.211 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.606 3.339 -0.494 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.626 4.424 0.882 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.527 5.397 -1.635 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.422 6.243 -0.388 1.00 0.00 H new ATOM 138 N ILE A 10 9.813 2.190 -1.770 1.00 0.00 N ATOM 139 CA ILE A 10 10.105 0.962 -2.499 1.00 0.00 C ATOM 140 C ILE A 10 9.685 -0.239 -1.659 1.00 0.00 C ATOM 141 O ILE A 10 10.396 -0.639 -0.735 1.00 0.00 O ATOM 142 CB ILE A 10 11.607 0.836 -2.848 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.129 2.130 -3.484 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.840 -0.347 -3.779 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.377 2.544 -4.729 1.00 0.00 C ATOM 0 H ILE A 10 10.621 2.614 -1.314 1.00 0.00 H new ATOM 0 HA ILE A 10 9.545 0.992 -3.433 1.00 0.00 H new ATOM 0 HB ILE A 10 12.158 0.664 -1.924 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.070 2.934 -2.751 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.183 2.003 -3.733 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.902 -0.421 -4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.512 -1.265 -3.291 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.274 -0.203 -4.699 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.803 3.467 -5.122 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.457 1.759 -5.481 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.327 2.705 -4.483 1.00 0.00 H new ATOM 157 N CYS A 11 8.514 -0.792 -1.963 1.00 0.00 N ATOM 158 CA CYS A 11 7.994 -1.928 -1.212 1.00 0.00 C ATOM 159 C CYS A 11 8.444 -3.263 -1.805 1.00 0.00 C ATOM 160 O CYS A 11 8.101 -3.606 -2.939 1.00 0.00 O ATOM 161 CB CYS A 11 6.468 -1.861 -1.139 1.00 0.00 C ATOM 162 SG CYS A 11 5.835 -0.403 -0.245 1.00 0.00 S ATOM 0 H CYS A 11 7.910 -0.473 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 11 8.403 -1.869 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.065 -1.857 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.097 -2.763 -0.652 1.00 0.00 H new ATOM 167 N PHE A 12 9.205 -4.014 -1.010 1.00 0.00 N ATOM 168 CA PHE A 12 9.710 -5.324 -1.405 1.00 0.00 C ATOM 169 C PHE A 12 8.791 -6.426 -0.877 1.00 0.00 C ATOM 170 O PHE A 12 8.238 -6.306 0.221 1.00 0.00 O ATOM 171 CB PHE A 12 11.130 -5.551 -0.870 1.00 0.00 C ATOM 172 CG PHE A 12 12.130 -4.503 -1.284 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.043 -3.206 -0.801 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.166 -4.823 -2.146 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.967 -2.250 -1.173 1.00 0.00 C ATOM 176 CE2 PHE A 12 14.093 -3.870 -2.521 1.00 0.00 C ATOM 177 CZ PHE A 12 13.993 -2.581 -2.035 1.00 0.00 C ATOM 0 H PHE A 12 9.488 -3.729 -0.073 1.00 0.00 H new ATOM 0 HA PHE A 12 9.735 -5.357 -2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.092 -5.589 0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.481 -6.525 -1.211 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.243 -2.941 -0.126 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.250 -5.829 -2.529 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.887 -1.243 -0.790 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.896 -4.133 -3.194 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.716 -1.834 -2.329 1.00 0.00 H new ATOM 187 N PRO A 13 8.626 -7.519 -1.648 1.00 0.00 N ATOM 188 CA PRO A 13 7.776 -8.658 -1.264 1.00 0.00 C ATOM 189 C PRO A 13 8.086 -9.191 0.137 1.00 0.00 C ATOM 190 O PRO A 13 7.187 -9.654 0.841 1.00 0.00 O ATOM 191 CB PRO A 13 8.085 -9.727 -2.326 1.00 0.00 C ATOM 192 CG PRO A 13 9.296 -9.237 -3.049 1.00 0.00 C ATOM 193 CD PRO A 13 9.261 -7.741 -2.953 1.00 0.00 C ATOM 0 HA PRO A 13 6.726 -8.369 -1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.270 -10.697 -1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.245 -9.855 -3.009 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.206 -9.635 -2.600 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.286 -9.561 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.261 -7.308 -2.996 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.686 -7.296 -3.765 1.00 0.00 H new ATOM 201 N ASP A 14 9.359 -9.125 0.537 1.00 0.00 N ATOM 202 CA ASP A 14 9.776 -9.605 1.853 1.00 0.00 C ATOM 203 C ASP A 14 9.383 -8.609 2.945 1.00 0.00 C ATOM 204 O ASP A 14 10.065 -7.571 3.079 1.00 0.00 O ATOM 205 CB ASP A 14 11.291 -9.844 1.875 1.00 0.00 C ATOM 206 CG ASP A 14 11.780 -10.365 3.214 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.351 -11.467 3.618 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.590 -9.668 3.861 1.00 0.00 O ATOM 209 OXT ASP A 14 8.393 -8.877 3.657 1.00 0.00 O ATOM 0 H ASP A 14 10.115 -8.744 -0.032 1.00 0.00 H new ATOM 0 HA ASP A 14 9.266 -10.548 2.050 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.554 -10.557 1.094 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.806 -8.912 1.642 1.00 0.00 H new TER 214 ASP A 14