USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 105 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 Set 1.1: A 4 THR OG1 : rot 116:sc= 1.66 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.562 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0943 (180deg=-0.0943) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.043 0.671 7.992 1.00 0.00 N ATOM 2 CA GLY A 1 10.756 1.859 8.443 1.00 0.00 C ATOM 3 C GLY A 1 11.747 2.401 7.423 1.00 0.00 C ATOM 4 O GLY A 1 11.857 3.616 7.250 1.00 0.00 O ATOM 0 H2 GLY A 1 9.386 0.357 8.735 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.032 2.638 8.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.288 1.625 9.365 1.00 0.00 H new ATOM 8 N ARG A 2 12.482 1.502 6.764 1.00 0.00 N ATOM 9 CA ARG A 2 13.490 1.892 5.771 1.00 0.00 C ATOM 10 C ARG A 2 12.904 2.799 4.686 1.00 0.00 C ATOM 11 O ARG A 2 11.957 2.425 3.998 1.00 0.00 O ATOM 12 CB ARG A 2 14.097 0.648 5.114 1.00 0.00 C ATOM 13 CG ARG A 2 14.733 -0.322 6.098 1.00 0.00 C ATOM 14 CD ARG A 2 15.254 -1.567 5.393 1.00 0.00 C ATOM 15 NE ARG A 2 15.796 -2.549 6.334 1.00 0.00 N ATOM 16 CZ ARG A 2 16.894 -2.362 7.074 1.00 0.00 C ATOM 17 NH1 ARG A 2 17.612 -1.248 6.956 1.00 0.00 N ATOM 18 NH2 ARG A 2 17.282 -3.303 7.929 1.00 0.00 N ATOM 0 H ARG A 2 12.398 0.495 6.900 1.00 0.00 H new ATOM 0 HA ARG A 2 14.263 2.449 6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.318 0.127 4.557 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.850 0.962 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 2 15.552 0.172 6.620 1.00 0.00 H new ATOM 0 HG3 ARG A 2 14.001 -0.609 6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 2 14.447 -2.023 4.820 1.00 0.00 H new ATOM 0 HD3 ARG A 2 16.029 -1.282 4.681 1.00 0.00 H new ATOM 0 HE ARG A 2 15.302 -3.436 6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 2 17.327 -0.525 6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.448 -1.117 7.526 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.743 -4.164 8.019 1.00 0.00 H new ATOM 0 HH22 ARG A 2 18.119 -3.164 8.495 1.00 0.00 H new ATOM 32 N CYS A 3 13.493 3.988 4.532 1.00 0.00 N ATOM 33 CA CYS A 3 13.049 4.952 3.522 1.00 0.00 C ATOM 34 C CYS A 3 14.033 4.995 2.352 1.00 0.00 C ATOM 35 O CYS A 3 15.248 4.952 2.558 1.00 0.00 O ATOM 36 CB CYS A 3 12.916 6.353 4.132 1.00 0.00 C ATOM 37 SG CYS A 3 11.805 6.450 5.576 1.00 0.00 S ATOM 0 H CYS A 3 14.281 4.307 5.096 1.00 0.00 H new ATOM 0 HA CYS A 3 12.074 4.630 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 3 13.906 6.702 4.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 12.553 7.036 3.364 1.00 0.00 H new ATOM 42 N THR A 4 13.511 5.090 1.126 1.00 0.00 N ATOM 43 CA THR A 4 14.365 5.150 -0.061 1.00 0.00 C ATOM 44 C THR A 4 15.100 6.485 -0.128 1.00 0.00 C ATOM 45 O THR A 4 14.577 7.511 0.311 1.00 0.00 O ATOM 46 CB THR A 4 13.571 4.944 -1.369 1.00 0.00 C ATOM 47 OG1 THR A 4 12.583 5.968 -1.518 1.00 0.00 O ATOM 48 CG2 THR A 4 12.899 3.578 -1.392 1.00 0.00 C ATOM 0 H THR A 4 12.510 5.127 0.931 1.00 0.00 H new ATOM 0 HA THR A 4 15.082 4.334 0.032 1.00 0.00 H new ATOM 0 HB THR A 4 14.275 4.999 -2.199 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.785 6.505 -2.313 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.347 3.460 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.657 2.798 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.211 3.497 -0.550 1.00 0.00 H new ATOM 56 N LYS A 5 16.316 6.467 -0.676 1.00 0.00 N ATOM 57 CA LYS A 5 17.123 7.683 -0.793 1.00 0.00 C ATOM 58 C LYS A 5 16.736 8.516 -2.026 1.00 0.00 C ATOM 59 O LYS A 5 17.576 9.218 -2.596 1.00 0.00 O ATOM 60 CB LYS A 5 18.610 7.323 -0.851 1.00 0.00 C ATOM 61 CG LYS A 5 19.104 6.555 0.366 1.00 0.00 C ATOM 62 CD LYS A 5 20.606 6.325 0.310 1.00 0.00 C ATOM 63 CE LYS A 5 21.375 7.639 0.342 1.00 0.00 C ATOM 64 NZ LYS A 5 22.848 7.425 0.278 1.00 0.00 N ATOM 0 H LYS A 5 16.763 5.627 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 5 16.927 8.292 0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 5 18.795 6.727 -1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 5 19.192 8.239 -0.952 1.00 0.00 H new ATOM 0 HG2 LYS A 5 18.853 7.107 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 5 18.590 5.595 0.425 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.911 5.703 1.152 1.00 0.00 H new ATOM 0 HD3 LYS A 5 20.857 5.777 -0.598 1.00 0.00 H new ATOM 0 HE2 LYS A 5 21.062 8.263 -0.496 1.00 0.00 H new ATOM 0 HE3 LYS A 5 21.127 8.182 1.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 23.334 8.344 0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 23.151 6.852 1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 23.089 6.929 -0.604 1.00 0.00 H new ATOM 78 N SER A 6 15.463 8.448 -2.424 1.00 0.00 N ATOM 79 CA SER A 6 14.967 9.203 -3.572 1.00 0.00 C ATOM 80 C SER A 6 14.137 10.401 -3.110 1.00 0.00 C ATOM 81 O SER A 6 13.904 10.579 -1.913 1.00 0.00 O ATOM 82 CB SER A 6 14.122 8.299 -4.476 1.00 0.00 C ATOM 83 OG SER A 6 12.993 7.791 -3.784 1.00 0.00 O ATOM 0 H SER A 6 14.756 7.874 -1.964 1.00 0.00 H new ATOM 0 HA SER A 6 15.824 9.570 -4.137 1.00 0.00 H new ATOM 0 HB2 SER A 6 13.793 8.860 -5.351 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.732 7.472 -4.839 1.00 0.00 H new ATOM 0 HG SER A 6 12.471 7.219 -4.385 1.00 0.00 H new ATOM 89 N ILE A 7 13.690 11.218 -4.064 1.00 0.00 N ATOM 90 CA ILE A 7 12.879 12.391 -3.749 1.00 0.00 C ATOM 91 C ILE A 7 11.649 12.452 -4.657 1.00 0.00 C ATOM 92 O ILE A 7 11.778 12.572 -5.877 1.00 0.00 O ATOM 93 CB ILE A 7 13.684 13.709 -3.900 1.00 0.00 C ATOM 94 CG1 ILE A 7 14.876 13.745 -2.934 1.00 0.00 C ATOM 95 CG2 ILE A 7 12.783 14.916 -3.672 1.00 0.00 C ATOM 96 CD1 ILE A 7 16.004 12.808 -3.313 1.00 0.00 C ATOM 0 H ILE A 7 13.876 11.088 -5.059 1.00 0.00 H new ATOM 0 HA ILE A 7 12.569 12.292 -2.709 1.00 0.00 H new ATOM 0 HB ILE A 7 14.071 13.748 -4.918 1.00 0.00 H new ATOM 0 HG12 ILE A 7 15.263 14.763 -2.888 1.00 0.00 H new ATOM 0 HG13 ILE A 7 14.527 13.491 -1.933 1.00 0.00 H new ATOM 0 HG21 ILE A 7 13.365 15.831 -3.782 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.975 14.910 -4.403 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.363 14.872 -2.667 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.808 12.892 -2.582 1.00 0.00 H new ATOM 0 HD12 ILE A 7 15.635 11.783 -3.330 1.00 0.00 H new ATOM 0 HD13 ILE A 7 16.382 13.074 -4.300 1.00 0.00 H new ATOM 108 N PRO A 8 10.434 12.375 -4.073 1.00 0.00 N ATOM 109 CA PRO A 8 10.241 12.229 -2.622 1.00 0.00 C ATOM 110 C PRO A 8 10.612 10.831 -2.118 1.00 0.00 C ATOM 111 O PRO A 8 10.370 9.834 -2.801 1.00 0.00 O ATOM 112 CB PRO A 8 8.745 12.482 -2.440 1.00 0.00 C ATOM 113 CG PRO A 8 8.134 12.078 -3.737 1.00 0.00 C ATOM 114 CD PRO A 8 9.148 12.416 -4.796 1.00 0.00 C ATOM 0 HA PRO A 8 10.877 12.910 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.342 11.897 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 8 8.545 13.530 -2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.902 11.013 -3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.198 12.609 -3.910 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.126 11.698 -5.616 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.963 13.399 -5.229 1.00 0.00 H new ATOM 122 N PRO A 9 11.207 10.740 -0.909 1.00 0.00 N ATOM 123 CA PRO A 9 11.610 9.457 -0.315 1.00 0.00 C ATOM 124 C PRO A 9 10.414 8.550 -0.026 1.00 0.00 C ATOM 125 O PRO A 9 9.414 8.989 0.548 1.00 0.00 O ATOM 126 CB PRO A 9 12.307 9.854 0.995 1.00 0.00 C ATOM 127 CG PRO A 9 12.597 11.312 0.866 1.00 0.00 C ATOM 128 CD PRO A 9 11.531 11.873 -0.028 1.00 0.00 C ATOM 0 HA PRO A 9 12.248 8.887 -0.990 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.668 9.656 1.855 1.00 0.00 H new ATOM 0 HB3 PRO A 9 13.224 9.283 1.141 1.00 0.00 H new ATOM 0 HG2 PRO A 9 12.584 11.799 1.841 1.00 0.00 H new ATOM 0 HG3 PRO A 9 13.587 11.476 0.441 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.661 12.204 0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 9 11.890 12.734 -0.593 1.00 0.00 H new ATOM 136 N ILE A 10 10.529 7.283 -0.421 1.00 0.00 N ATOM 137 CA ILE A 10 9.467 6.306 -0.202 1.00 0.00 C ATOM 138 C ILE A 10 9.803 5.424 0.995 1.00 0.00 C ATOM 139 O ILE A 10 10.643 4.527 0.899 1.00 0.00 O ATOM 140 CB ILE A 10 9.253 5.413 -1.443 1.00 0.00 C ATOM 141 CG1 ILE A 10 8.948 6.274 -2.672 1.00 0.00 C ATOM 142 CG2 ILE A 10 8.126 4.414 -1.198 1.00 0.00 C ATOM 143 CD1 ILE A 10 8.749 5.472 -3.940 1.00 0.00 C ATOM 0 H ILE A 10 11.351 6.909 -0.896 1.00 0.00 H new ATOM 0 HA ILE A 10 8.548 6.860 -0.010 1.00 0.00 H new ATOM 0 HB ILE A 10 10.171 4.855 -1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.051 6.862 -2.480 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.765 6.979 -2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.991 3.794 -2.084 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.379 3.781 -0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.202 4.952 -0.987 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.537 6.148 -4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.654 4.904 -4.157 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.913 4.785 -3.809 1.00 0.00 H new ATOM 155 N CYS A 11 9.150 5.688 2.121 1.00 0.00 N ATOM 156 CA CYS A 11 9.391 4.916 3.333 1.00 0.00 C ATOM 157 C CYS A 11 8.621 3.602 3.326 1.00 0.00 C ATOM 158 O CYS A 11 7.436 3.557 2.991 1.00 0.00 O ATOM 159 CB CYS A 11 9.038 5.722 4.580 1.00 0.00 C ATOM 160 SG CYS A 11 10.074 7.201 4.824 1.00 0.00 S ATOM 0 H CYS A 11 8.453 6.427 2.219 1.00 0.00 H new ATOM 0 HA CYS A 11 10.456 4.686 3.356 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.994 6.029 4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.130 5.078 5.455 1.00 0.00 H new ATOM 165 N PHE A 12 9.319 2.542 3.711 1.00 0.00 N ATOM 166 CA PHE A 12 8.744 1.202 3.778 1.00 0.00 C ATOM 167 C PHE A 12 7.952 1.024 5.066 1.00 0.00 C ATOM 168 O PHE A 12 8.208 1.706 6.060 1.00 0.00 O ATOM 169 CB PHE A 12 9.849 0.141 3.699 1.00 0.00 C ATOM 170 CG PHE A 12 10.491 0.005 2.341 1.00 0.00 C ATOM 171 CD1 PHE A 12 10.511 1.065 1.444 1.00 0.00 C ATOM 172 CD2 PHE A 12 11.082 -1.191 1.966 1.00 0.00 C ATOM 173 CE1 PHE A 12 11.106 0.932 0.204 1.00 0.00 C ATOM 174 CE2 PHE A 12 11.678 -1.328 0.727 1.00 0.00 C ATOM 175 CZ PHE A 12 11.690 -0.266 -0.154 1.00 0.00 C ATOM 0 H PHE A 12 10.300 2.585 3.986 1.00 0.00 H new ATOM 0 HA PHE A 12 8.071 1.078 2.930 1.00 0.00 H new ATOM 0 HB2 PHE A 12 10.621 0.384 4.429 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.430 -0.823 3.987 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.056 2.005 1.719 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.077 -2.026 2.651 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.114 1.764 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 12 12.134 -2.266 0.448 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.156 -0.372 -1.123 1.00 0.00 H new ATOM 185 N PRO A 13 6.984 0.094 5.069 1.00 0.00 N ATOM 186 CA PRO A 13 6.158 -0.184 6.251 1.00 0.00 C ATOM 187 C PRO A 13 7.003 -0.582 7.461 1.00 0.00 C ATOM 188 O PRO A 13 6.608 -0.356 8.606 1.00 0.00 O ATOM 189 CB PRO A 13 5.258 -1.342 5.803 1.00 0.00 C ATOM 190 CG PRO A 13 5.265 -1.276 4.313 1.00 0.00 C ATOM 191 CD PRO A 13 6.625 -0.770 3.932 1.00 0.00 C ATOM 0 HA PRO A 13 5.597 0.693 6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.639 -2.299 6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.248 -1.234 6.199 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.077 -2.257 3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.484 -0.610 3.948 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.338 -1.585 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.602 -0.215 2.994 1.00 0.00 H new ATOM 199 N ASP A 14 8.176 -1.160 7.195 1.00 0.00 N ATOM 200 CA ASP A 14 9.092 -1.574 8.253 1.00 0.00 C ATOM 201 C ASP A 14 9.864 -0.373 8.814 1.00 0.00 C ATOM 202 O ASP A 14 10.280 -0.390 9.974 1.00 0.00 O ATOM 203 CB ASP A 14 10.061 -2.648 7.733 1.00 0.00 C ATOM 204 CG ASP A 14 10.828 -2.217 6.491 1.00 0.00 C ATOM 205 OD1 ASP A 14 11.675 -1.307 6.597 1.00 0.00 O ATOM 206 OD2 ASP A 14 10.574 -2.790 5.411 1.00 0.00 O ATOM 0 H ASP A 14 8.512 -1.351 6.251 1.00 0.00 H new ATOM 0 HA ASP A 14 8.503 -2.002 9.064 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.771 -2.899 8.521 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.500 -3.555 7.508 1.00 0.00 H new TER 211 ASP A 14