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 121:sc= 0.946 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0803 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 4.458 -5.690 1.784 1.00 0.00 N ATOM 2 CA GLY A 1 5.649 -6.179 2.535 1.00 0.00 C ATOM 3 C GLY A 1 6.507 -5.046 3.069 1.00 0.00 C ATOM 4 O GLY A 1 5.991 -4.089 3.649 1.00 0.00 O ATOM 0 H1 GLY A 1 3.906 -6.502 1.441 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.866 -5.110 2.412 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.770 -5.116 0.974 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.319 -6.803 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.252 -6.810 1.882 1.00 0.00 H new ATOM 10 N ARG A 2 7.821 -5.155 2.869 1.00 0.00 N ATOM 11 CA ARG A 2 8.759 -4.133 3.327 1.00 0.00 C ATOM 12 C ARG A 2 8.747 -2.936 2.384 1.00 0.00 C ATOM 13 O ARG A 2 8.296 -3.043 1.247 1.00 0.00 O ATOM 14 CB ARG A 2 10.175 -4.710 3.434 1.00 0.00 C ATOM 15 CG ARG A 2 10.805 -5.045 2.091 1.00 0.00 C ATOM 16 CD ARG A 2 12.138 -5.764 2.254 1.00 0.00 C ATOM 17 NE ARG A 2 13.052 -5.063 3.158 1.00 0.00 N ATOM 18 CZ ARG A 2 13.579 -3.857 2.919 1.00 0.00 C ATOM 19 NH1 ARG A 2 13.327 -3.219 1.779 1.00 0.00 N ATOM 20 NH2 ARG A 2 14.375 -3.294 3.821 1.00 0.00 N ATOM 0 H ARG A 2 8.259 -5.943 2.392 1.00 0.00 H new ATOM 0 HA ARG A 2 8.445 -3.800 4.316 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.811 -3.994 3.954 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.144 -5.612 4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.123 -5.671 1.516 1.00 0.00 H new ATOM 0 HG3 ARG A 2 10.954 -4.128 1.521 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.959 -6.770 2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 2 12.610 -5.871 1.277 1.00 0.00 H new ATOM 0 HE ARG A 2 13.304 -5.527 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.726 -3.649 1.076 1.00 0.00 H new ATOM 0 HH12 ARG A 2 13.735 -2.300 1.608 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.583 -3.781 4.693 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.779 -2.374 3.642 1.00 0.00 H new ATOM 34 N CYS A 3 9.242 -1.801 2.870 1.00 0.00 N ATOM 35 CA CYS A 3 9.292 -0.569 2.076 1.00 0.00 C ATOM 36 C CYS A 3 10.428 0.335 2.553 1.00 0.00 C ATOM 37 O CYS A 3 10.721 0.396 3.750 1.00 0.00 O ATOM 38 CB CYS A 3 7.958 0.188 2.161 1.00 0.00 C ATOM 39 SG CYS A 3 6.493 -0.796 1.690 1.00 0.00 S ATOM 0 H CYS A 3 9.617 -1.705 3.814 1.00 0.00 H new ATOM 0 HA CYS A 3 9.474 -0.848 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.824 0.549 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.012 1.066 1.517 1.00 0.00 H new ATOM 44 N THR A 4 11.071 1.030 1.610 1.00 0.00 N ATOM 45 CA THR A 4 12.184 1.927 1.935 1.00 0.00 C ATOM 46 C THR A 4 11.711 3.146 2.737 1.00 0.00 C ATOM 47 O THR A 4 10.639 3.125 3.345 1.00 0.00 O ATOM 48 CB THR A 4 12.921 2.406 0.662 1.00 0.00 C ATOM 49 OG1 THR A 4 12.050 3.214 -0.140 1.00 0.00 O ATOM 50 CG2 THR A 4 13.422 1.228 -0.161 1.00 0.00 C ATOM 0 H THR A 4 10.841 0.989 0.617 1.00 0.00 H new ATOM 0 HA THR A 4 12.877 1.350 2.547 1.00 0.00 H new ATOM 0 HB THR A 4 13.780 2.998 0.978 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.445 4.103 -0.258 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.935 1.597 -1.049 1.00 0.00 H new ATOM 0 HG22 THR A 4 14.113 0.634 0.437 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.577 0.609 -0.462 1.00 0.00 H new ATOM 58 N LYS A 5 12.525 4.203 2.742 1.00 0.00 N ATOM 59 CA LYS A 5 12.204 5.422 3.476 1.00 0.00 C ATOM 60 C LYS A 5 12.057 6.605 2.518 1.00 0.00 C ATOM 61 O LYS A 5 12.593 7.689 2.761 1.00 0.00 O ATOM 62 CB LYS A 5 13.292 5.719 4.520 1.00 0.00 C ATOM 63 CG LYS A 5 13.700 4.511 5.357 1.00 0.00 C ATOM 64 CD LYS A 5 14.609 3.568 4.578 1.00 0.00 C ATOM 65 CE LYS A 5 14.957 2.329 5.382 1.00 0.00 C ATOM 66 NZ LYS A 5 15.878 1.423 4.641 1.00 0.00 N ATOM 0 H LYS A 5 13.414 4.236 2.243 1.00 0.00 H new ATOM 0 HA LYS A 5 11.254 5.272 3.990 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.173 6.108 4.010 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.936 6.505 5.186 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.212 4.849 6.258 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.808 3.973 5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.118 3.273 3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.524 4.091 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.420 2.626 6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.043 1.791 5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 16.090 0.590 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.427 1.118 3.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.761 1.927 4.424 1.00 0.00 H new ATOM 80 N SER A 6 11.328 6.384 1.426 1.00 0.00 N ATOM 81 CA SER A 6 11.105 7.421 0.422 1.00 0.00 C ATOM 82 C SER A 6 9.644 7.451 -0.020 1.00 0.00 C ATOM 83 O SER A 6 8.818 6.686 0.482 1.00 0.00 O ATOM 84 CB SER A 6 12.012 7.185 -0.790 1.00 0.00 C ATOM 85 OG SER A 6 11.761 5.920 -1.383 1.00 0.00 O ATOM 0 H SER A 6 10.880 5.492 1.214 1.00 0.00 H new ATOM 0 HA SER A 6 11.347 8.384 0.871 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.851 7.973 -1.526 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.056 7.244 -0.483 1.00 0.00 H new ATOM 0 HG SER A 6 12.353 5.797 -2.155 1.00 0.00 H new ATOM 91 N ILE A 7 9.333 8.339 -0.964 1.00 0.00 N ATOM 92 CA ILE A 7 7.974 8.469 -1.480 1.00 0.00 C ATOM 93 C ILE A 7 7.990 8.702 -2.992 1.00 0.00 C ATOM 94 O ILE A 7 8.489 9.726 -3.463 1.00 0.00 O ATOM 95 CB ILE A 7 7.202 9.632 -0.804 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.119 9.436 0.716 1.00 0.00 C ATOM 97 CG2 ILE A 7 5.803 9.756 -1.394 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.411 9.736 1.448 1.00 0.00 C ATOM 0 H ILE A 7 10.006 8.979 -1.386 1.00 0.00 H new ATOM 0 HA ILE A 7 7.463 7.534 -1.251 1.00 0.00 H new ATOM 0 HB ILE A 7 7.751 10.553 -0.997 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.332 10.077 1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.826 8.407 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.275 10.577 -0.909 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.875 9.953 -2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.256 8.827 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.270 9.574 2.517 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.198 9.077 1.082 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.696 10.773 1.273 1.00 0.00 H new ATOM 110 N PRO A 8 7.433 7.755 -3.774 1.00 0.00 N ATOM 111 CA PRO A 8 6.829 6.523 -3.249 1.00 0.00 C ATOM 112 C PRO A 8 7.878 5.552 -2.698 1.00 0.00 C ATOM 113 O PRO A 8 8.922 5.341 -3.318 1.00 0.00 O ATOM 114 CB PRO A 8 6.122 5.906 -4.469 1.00 0.00 C ATOM 115 CG PRO A 8 6.155 6.957 -5.531 1.00 0.00 C ATOM 116 CD PRO A 8 7.356 7.807 -5.239 1.00 0.00 C ATOM 0 HA PRO A 8 6.158 6.730 -2.416 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.630 5.000 -4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.097 5.626 -4.227 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.227 6.508 -6.522 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.243 7.554 -5.517 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.257 7.411 -5.707 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.230 8.827 -5.603 1.00 0.00 H new ATOM 124 N PRO A 9 7.610 4.943 -1.524 1.00 0.00 N ATOM 125 CA PRO A 9 8.533 3.987 -0.895 1.00 0.00 C ATOM 126 C PRO A 9 8.744 2.742 -1.749 1.00 0.00 C ATOM 127 O PRO A 9 7.786 2.185 -2.289 1.00 0.00 O ATOM 128 CB PRO A 9 7.831 3.602 0.413 1.00 0.00 C ATOM 129 CG PRO A 9 6.397 3.947 0.199 1.00 0.00 C ATOM 130 CD PRO A 9 6.388 5.132 -0.723 1.00 0.00 C ATOM 0 HA PRO A 9 9.522 4.423 -0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.953 2.541 0.629 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.246 4.149 1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.855 3.108 -0.239 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.908 4.184 1.144 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.495 5.149 -1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.409 6.072 -0.171 1.00 0.00 H new ATOM 138 N ILE A 10 9.995 2.295 -1.854 1.00 0.00 N ATOM 139 CA ILE A 10 10.304 1.098 -2.628 1.00 0.00 C ATOM 140 C ILE A 10 9.949 -0.132 -1.804 1.00 0.00 C ATOM 141 O ILE A 10 10.711 -0.546 -0.929 1.00 0.00 O ATOM 142 CB ILE A 10 11.794 1.032 -3.037 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.262 2.375 -3.608 1.00 0.00 C ATOM 144 CG2 ILE A 10 12.017 -0.083 -4.050 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.440 2.856 -4.783 1.00 0.00 C ATOM 0 H ILE A 10 10.802 2.740 -1.417 1.00 0.00 H new ATOM 0 HA ILE A 10 9.715 1.132 -3.545 1.00 0.00 H new ATOM 0 HB ILE A 10 12.384 0.817 -2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.227 3.127 -2.820 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.303 2.285 -3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 10 13.070 -0.117 -4.328 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.727 -1.037 -3.610 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.413 0.106 -4.938 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.830 3.812 -5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.495 2.124 -5.589 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.402 2.979 -4.475 1.00 0.00 H new ATOM 157 N CYS A 11 8.770 -0.690 -2.061 1.00 0.00 N ATOM 158 CA CYS A 11 8.301 -1.849 -1.315 1.00 0.00 C ATOM 159 C CYS A 11 8.742 -3.164 -1.952 1.00 0.00 C ATOM 160 O CYS A 11 8.582 -3.374 -3.156 1.00 0.00 O ATOM 161 CB CYS A 11 6.779 -1.802 -1.170 1.00 0.00 C ATOM 162 SG CYS A 11 6.171 -0.339 -0.265 1.00 0.00 S ATOM 0 H CYS A 11 8.125 -0.358 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 11 8.756 -1.808 -0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.328 -1.817 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.444 -2.702 -0.654 1.00 0.00 H new ATOM 167 N PHE A 12 9.295 -4.047 -1.118 1.00 0.00 N ATOM 168 CA PHE A 12 9.765 -5.357 -1.562 1.00 0.00 C ATOM 169 C PHE A 12 8.921 -6.473 -0.943 1.00 0.00 C ATOM 170 O PHE A 12 8.342 -6.302 0.136 1.00 0.00 O ATOM 171 CB PHE A 12 11.240 -5.564 -1.194 1.00 0.00 C ATOM 172 CG PHE A 12 12.173 -4.528 -1.761 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.103 -3.207 -1.346 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.130 -4.880 -2.699 1.00 0.00 C ATOM 175 CE1 PHE A 12 12.966 -2.258 -1.858 1.00 0.00 C ATOM 176 CE2 PHE A 12 13.996 -3.934 -3.214 1.00 0.00 C ATOM 177 CZ PHE A 12 13.914 -2.622 -2.793 1.00 0.00 C ATOM 0 H PHE A 12 9.428 -3.874 -0.122 1.00 0.00 H new ATOM 0 HA PHE A 12 9.664 -5.394 -2.647 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.334 -5.565 -0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.554 -6.548 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.365 -2.916 -0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.200 -5.905 -3.031 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.899 -1.232 -1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.737 -4.221 -3.946 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.590 -1.882 -3.194 1.00 0.00 H new ATOM 187 N PRO A 13 8.844 -7.637 -1.621 1.00 0.00 N ATOM 188 CA PRO A 13 8.072 -8.799 -1.150 1.00 0.00 C ATOM 189 C PRO A 13 8.439 -9.234 0.273 1.00 0.00 C ATOM 190 O PRO A 13 7.601 -9.785 0.988 1.00 0.00 O ATOM 191 CB PRO A 13 8.423 -9.908 -2.154 1.00 0.00 C ATOM 192 CG PRO A 13 9.619 -9.413 -2.895 1.00 0.00 C ATOM 193 CD PRO A 13 9.507 -7.918 -2.903 1.00 0.00 C ATOM 0 HA PRO A 13 7.008 -8.567 -1.102 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.639 -10.846 -1.643 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.592 -10.099 -2.833 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.540 -9.733 -2.408 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.641 -9.809 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.484 -7.439 -2.967 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.920 -7.560 -3.749 1.00 0.00 H new ATOM 201 N ASP A 14 9.692 -8.992 0.677 1.00 0.00 N ATOM 202 CA ASP A 14 10.157 -9.370 2.014 1.00 0.00 C ATOM 203 C ASP A 14 9.652 -8.373 3.074 1.00 0.00 C ATOM 204 O ASP A 14 10.448 -7.962 3.948 1.00 0.00 O ATOM 205 CB ASP A 14 11.696 -9.451 2.028 1.00 0.00 C ATOM 206 CG ASP A 14 12.257 -10.182 3.243 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.464 -10.727 4.044 1.00 0.00 O ATOM 208 OD2 ASP A 14 13.496 -10.216 3.386 1.00 0.00 O ATOM 209 OXT ASP A 14 8.456 -8.016 3.025 1.00 0.00 O ATOM 0 H ASP A 14 10.399 -8.538 0.098 1.00 0.00 H new ATOM 0 HA ASP A 14 9.751 -10.351 2.262 1.00 0.00 H new ATOM 0 HB2 ASP A 14 12.033 -9.956 1.123 1.00 0.00 H new ATOM 0 HB3 ASP A 14 12.105 -8.441 2.001 1.00 0.00 H new TER 214 ASP A 14