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 123:sc= 0.905 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0613 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 5.413 -6.552 3.185 1.00 0.00 N ATOM 2 CA GLY A 1 6.496 -6.037 2.302 1.00 0.00 C ATOM 3 C GLY A 1 7.244 -4.869 2.919 1.00 0.00 C ATOM 4 O GLY A 1 6.629 -3.930 3.427 1.00 0.00 O ATOM 0 H1 GLY A 1 4.933 -7.348 2.718 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.823 -6.874 4.085 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.725 -5.794 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.199 -6.842 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.067 -5.727 1.349 1.00 0.00 H new ATOM 10 N ARG A 2 8.575 -4.925 2.866 1.00 0.00 N ATOM 11 CA ARG A 2 9.416 -3.860 3.416 1.00 0.00 C ATOM 12 C ARG A 2 9.392 -2.637 2.504 1.00 0.00 C ATOM 13 O ARG A 2 9.556 -2.764 1.300 1.00 0.00 O ATOM 14 CB ARG A 2 10.862 -4.343 3.578 1.00 0.00 C ATOM 15 CG ARG A 2 11.540 -4.663 2.254 1.00 0.00 C ATOM 16 CD ARG A 2 13.051 -4.711 2.380 1.00 0.00 C ATOM 17 NE ARG A 2 13.512 -5.848 3.172 1.00 0.00 N ATOM 18 CZ ARG A 2 14.797 -6.170 3.323 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.745 -5.459 2.714 1.00 0.00 N ATOM 20 NH2 ARG A 2 15.134 -7.210 4.075 1.00 0.00 N ATOM 0 H ARG A 2 9.095 -5.697 2.448 1.00 0.00 H new ATOM 0 HA ARG A 2 9.018 -3.589 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 2 11.438 -3.577 4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 2 10.873 -5.232 4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 2 11.177 -5.622 1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.263 -3.911 1.515 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.494 -4.762 1.385 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.403 -3.787 2.838 1.00 0.00 H new ATOM 0 HE ARG A 2 12.812 -6.428 3.635 1.00 0.00 H new ATOM 0 HH11 ARG A 2 15.489 -4.664 2.129 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.726 -5.710 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.411 -7.762 4.536 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.117 -7.458 4.192 1.00 0.00 H new ATOM 34 N CYS A 3 9.201 -1.455 3.077 1.00 0.00 N ATOM 35 CA CYS A 3 9.173 -0.222 2.285 1.00 0.00 C ATOM 36 C CYS A 3 10.299 0.717 2.710 1.00 0.00 C ATOM 37 O CYS A 3 10.575 0.869 3.902 1.00 0.00 O ATOM 38 CB CYS A 3 7.815 0.476 2.420 1.00 0.00 C ATOM 39 SG CYS A 3 6.390 -0.569 1.956 1.00 0.00 S ATOM 0 H CYS A 3 9.064 -1.320 4.079 1.00 0.00 H new ATOM 0 HA CYS A 3 9.322 -0.487 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.689 0.806 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.814 1.370 1.797 1.00 0.00 H new ATOM 44 N THR A 4 10.957 1.337 1.725 1.00 0.00 N ATOM 45 CA THR A 4 12.066 2.254 1.997 1.00 0.00 C ATOM 46 C THR A 4 11.589 3.525 2.711 1.00 0.00 C ATOM 47 O THR A 4 10.512 3.548 3.311 1.00 0.00 O ATOM 48 CB THR A 4 12.814 2.643 0.702 1.00 0.00 C ATOM 49 OG1 THR A 4 11.953 3.398 -0.160 1.00 0.00 O ATOM 50 CG2 THR A 4 13.314 1.410 -0.035 1.00 0.00 C ATOM 0 H THR A 4 10.741 1.220 0.735 1.00 0.00 H new ATOM 0 HA THR A 4 12.753 1.720 2.653 1.00 0.00 H new ATOM 0 HB THR A 4 13.673 3.252 0.984 1.00 0.00 H new ATOM 0 HG1 THR A 4 12.366 4.264 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.836 1.715 -0.942 1.00 0.00 H new ATOM 0 HG22 THR A 4 13.997 0.854 0.607 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.468 0.776 -0.299 1.00 0.00 H new ATOM 58 N LYS A 5 12.406 4.578 2.651 1.00 0.00 N ATOM 59 CA LYS A 5 12.084 5.845 3.297 1.00 0.00 C ATOM 60 C LYS A 5 11.938 6.958 2.257 1.00 0.00 C ATOM 61 O LYS A 5 12.453 8.064 2.434 1.00 0.00 O ATOM 62 CB LYS A 5 13.174 6.211 4.316 1.00 0.00 C ATOM 63 CG LYS A 5 13.570 5.067 5.243 1.00 0.00 C ATOM 64 CD LYS A 5 14.481 4.064 4.543 1.00 0.00 C ATOM 65 CE LYS A 5 14.782 2.867 5.427 1.00 0.00 C ATOM 66 NZ LYS A 5 15.697 1.900 4.760 1.00 0.00 N ATOM 0 H LYS A 5 13.299 4.575 2.158 1.00 0.00 H new ATOM 0 HA LYS A 5 11.134 5.735 3.820 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.059 6.552 3.778 1.00 0.00 H new ATOM 0 HB3 LYS A 5 12.825 7.049 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 5 14.077 5.468 6.121 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.673 4.559 5.597 1.00 0.00 H new ATOM 0 HD2 LYS A 5 14.009 3.726 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 5 15.414 4.553 4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 5 15.232 3.208 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 5 13.850 2.365 5.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.878 1.097 5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 15.258 1.554 3.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 16.596 2.372 4.534 1.00 0.00 H new ATOM 80 N SER A 6 11.230 6.652 1.171 1.00 0.00 N ATOM 81 CA SER A 6 11.009 7.615 0.095 1.00 0.00 C ATOM 82 C SER A 6 9.541 7.639 -0.325 1.00 0.00 C ATOM 83 O SER A 6 8.709 6.934 0.250 1.00 0.00 O ATOM 84 CB SER A 6 11.891 7.275 -1.111 1.00 0.00 C ATOM 85 OG SER A 6 11.595 5.984 -1.617 1.00 0.00 O ATOM 0 H SER A 6 10.799 5.741 1.013 1.00 0.00 H new ATOM 0 HA SER A 6 11.277 8.604 0.467 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.742 8.018 -1.894 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.941 7.323 -0.822 1.00 0.00 H new ATOM 0 HG SER A 6 12.171 5.794 -2.387 1.00 0.00 H new ATOM 91 N ILE A 7 9.231 8.454 -1.334 1.00 0.00 N ATOM 92 CA ILE A 7 7.866 8.570 -1.838 1.00 0.00 C ATOM 93 C ILE A 7 7.861 8.679 -3.365 1.00 0.00 C ATOM 94 O ILE A 7 8.366 9.654 -3.924 1.00 0.00 O ATOM 95 CB ILE A 7 7.129 9.800 -1.246 1.00 0.00 C ATOM 96 CG1 ILE A 7 7.075 9.731 0.286 1.00 0.00 C ATOM 97 CG2 ILE A 7 5.721 9.904 -1.817 1.00 0.00 C ATOM 98 CD1 ILE A 7 8.385 10.073 0.964 1.00 0.00 C ATOM 0 H ILE A 7 9.909 9.043 -1.817 1.00 0.00 H new ATOM 0 HA ILE A 7 7.340 7.667 -1.527 1.00 0.00 H new ATOM 0 HB ILE A 7 7.690 10.691 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 7 6.304 10.413 0.643 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.775 8.726 0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 7 5.219 10.772 -1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.775 10.011 -2.900 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.160 9.003 -1.569 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.265 10.001 2.045 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.157 9.376 0.638 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.678 11.089 0.698 1.00 0.00 H new ATOM 110 N PRO A 8 7.283 7.678 -4.061 1.00 0.00 N ATOM 111 CA PRO A 8 6.672 6.501 -3.430 1.00 0.00 C ATOM 112 C PRO A 8 7.718 5.562 -2.822 1.00 0.00 C ATOM 113 O PRO A 8 8.761 5.310 -3.428 1.00 0.00 O ATOM 114 CB PRO A 8 5.936 5.797 -4.584 1.00 0.00 C ATOM 115 CG PRO A 8 5.978 6.749 -5.735 1.00 0.00 C ATOM 116 CD PRO A 8 7.186 7.613 -5.523 1.00 0.00 C ATOM 0 HA PRO A 8 6.018 6.785 -2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.420 4.854 -4.839 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.908 5.563 -4.307 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.045 6.212 -6.681 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.071 7.352 -5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.080 7.176 -5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.060 8.601 -5.965 1.00 0.00 H new ATOM 124 N PRO A 9 7.451 5.029 -1.612 1.00 0.00 N ATOM 125 CA PRO A 9 8.372 4.110 -0.924 1.00 0.00 C ATOM 126 C PRO A 9 8.593 2.820 -1.707 1.00 0.00 C ATOM 127 O PRO A 9 7.642 2.233 -2.227 1.00 0.00 O ATOM 128 CB PRO A 9 7.661 3.798 0.399 1.00 0.00 C ATOM 129 CG PRO A 9 6.230 4.130 0.156 1.00 0.00 C ATOM 130 CD PRO A 9 6.232 5.271 -0.821 1.00 0.00 C ATOM 0 HA PRO A 9 9.360 4.554 -0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.782 2.750 0.674 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.070 4.391 1.216 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.693 3.271 -0.247 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.731 4.411 1.084 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.339 5.269 -1.446 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.265 6.236 -0.315 1.00 0.00 H new ATOM 138 N ILE A 10 9.846 2.373 -1.774 1.00 0.00 N ATOM 139 CA ILE A 10 10.171 1.139 -2.480 1.00 0.00 C ATOM 140 C ILE A 10 9.807 -0.056 -1.608 1.00 0.00 C ATOM 141 O ILE A 10 10.570 -0.442 -0.720 1.00 0.00 O ATOM 142 CB ILE A 10 11.668 1.056 -2.855 1.00 0.00 C ATOM 143 CG1 ILE A 10 12.127 2.341 -3.552 1.00 0.00 C ATOM 144 CG2 ILE A 10 11.929 -0.156 -3.740 1.00 0.00 C ATOM 145 CD1 ILE A 10 11.350 2.663 -4.808 1.00 0.00 C ATOM 0 H ILE A 10 10.646 2.844 -1.351 1.00 0.00 H new ATOM 0 HA ILE A 10 9.595 1.130 -3.405 1.00 0.00 H new ATOM 0 HB ILE A 10 12.244 0.944 -1.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 12.035 3.174 -2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.184 2.250 -3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.988 -0.199 -3.995 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.647 -1.064 -3.206 1.00 0.00 H new ATOM 0 HG23 ILE A 10 11.339 -0.074 -4.653 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.732 3.586 -5.245 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.462 1.849 -5.524 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.295 2.787 -4.562 1.00 0.00 H new ATOM 157 N CYS A 11 8.625 -0.621 -1.847 1.00 0.00 N ATOM 158 CA CYS A 11 8.155 -1.753 -1.063 1.00 0.00 C ATOM 159 C CYS A 11 8.553 -3.089 -1.694 1.00 0.00 C ATOM 160 O CYS A 11 8.101 -3.435 -2.787 1.00 0.00 O ATOM 161 CB CYS A 11 6.639 -1.675 -0.876 1.00 0.00 C ATOM 162 SG CYS A 11 6.075 -0.168 -0.012 1.00 0.00 S ATOM 0 H CYS A 11 7.980 -0.313 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 11 8.636 -1.701 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.160 -1.722 -1.854 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.307 -2.549 -0.316 1.00 0.00 H new ATOM 167 N PHE A 12 9.393 -3.837 -0.978 1.00 0.00 N ATOM 168 CA PHE A 12 9.860 -5.146 -1.425 1.00 0.00 C ATOM 169 C PHE A 12 8.912 -6.238 -0.932 1.00 0.00 C ATOM 170 O PHE A 12 8.390 -6.155 0.186 1.00 0.00 O ATOM 171 CB PHE A 12 11.279 -5.436 -0.909 1.00 0.00 C ATOM 172 CG PHE A 12 12.303 -4.385 -1.254 1.00 0.00 C ATOM 173 CD1 PHE A 12 12.235 -3.116 -0.699 1.00 0.00 C ATOM 174 CD2 PHE A 12 13.343 -4.673 -2.123 1.00 0.00 C ATOM 175 CE1 PHE A 12 13.178 -2.156 -1.006 1.00 0.00 C ATOM 176 CE2 PHE A 12 14.291 -3.716 -2.433 1.00 0.00 C ATOM 177 CZ PHE A 12 14.208 -2.456 -1.874 1.00 0.00 C ATOM 0 H PHE A 12 9.767 -3.551 -0.073 1.00 0.00 H new ATOM 0 HA PHE A 12 9.880 -5.138 -2.515 1.00 0.00 H new ATOM 0 HB2 PHE A 12 11.241 -5.545 0.175 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.610 -6.392 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 12 11.433 -2.875 -0.017 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.414 -5.657 -2.563 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.110 -1.171 -0.567 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.096 -3.954 -3.112 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.948 -1.707 -2.116 1.00 0.00 H new ATOM 187 N PRO A 13 8.681 -7.282 -1.756 1.00 0.00 N ATOM 188 CA PRO A 13 7.795 -8.402 -1.409 1.00 0.00 C ATOM 189 C PRO A 13 8.082 -8.985 -0.024 1.00 0.00 C ATOM 190 O PRO A 13 7.163 -9.423 0.671 1.00 0.00 O ATOM 191 CB PRO A 13 8.072 -9.450 -2.500 1.00 0.00 C ATOM 192 CG PRO A 13 9.262 -8.951 -3.255 1.00 0.00 C ATOM 193 CD PRO A 13 9.269 -7.460 -3.090 1.00 0.00 C ATOM 0 HA PRO A 13 6.755 -8.080 -1.366 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.270 -10.428 -2.061 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.211 -9.565 -3.159 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.181 -9.390 -2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.198 -9.226 -4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 13 10.278 -7.051 -3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.680 -6.964 -3.862 1.00 0.00 H new ATOM 201 N ASP A 14 9.357 -8.988 0.374 1.00 0.00 N ATOM 202 CA ASP A 14 9.751 -9.518 1.678 1.00 0.00 C ATOM 203 C ASP A 14 9.407 -8.525 2.788 1.00 0.00 C ATOM 204 O ASP A 14 10.058 -7.461 2.858 1.00 0.00 O ATOM 205 CB ASP A 14 11.254 -9.832 1.691 1.00 0.00 C ATOM 206 CG ASP A 14 11.704 -10.526 2.967 1.00 0.00 C ATOM 207 OD1 ASP A 14 11.650 -9.894 4.044 1.00 0.00 O ATOM 208 OD2 ASP A 14 12.108 -11.706 2.888 1.00 0.00 O ATOM 209 OXT ASP A 14 8.484 -8.818 3.575 1.00 0.00 O ATOM 0 H ASP A 14 10.130 -8.630 -0.187 1.00 0.00 H new ATOM 0 HA ASP A 14 9.198 -10.440 1.858 1.00 0.00 H new ATOM 0 HB2 ASP A 14 11.495 -10.463 0.836 1.00 0.00 H new ATOM 0 HB3 ASP A 14 11.815 -8.905 1.571 1.00 0.00 H new TER 214 ASP A 14