USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Single : A 1 GLY N :NH3+ 180:sc= -0.734 (180deg=-0.734) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0186 USER MOD Single : A 7 LYS NZ :NH3+ 137:sc= 0.418 (180deg=-0.177) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.257 0.126 2.408 1.00 0.00 N ATOM 2 CA GLY A 1 -7.429 -0.563 3.380 1.00 0.00 C ATOM 3 C GLY A 1 -6.269 -1.289 2.743 1.00 0.00 C ATOM 4 O GLY A 1 -5.412 -1.842 3.435 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.038 0.608 2.897 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.049 0.158 4.104 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.041 -1.277 3.932 1.00 0.00 H new ATOM 8 N ARG A 2 -6.238 -1.293 1.432 1.00 0.00 N ATOM 9 CA ARG A 2 -5.196 -1.968 0.683 1.00 0.00 C ATOM 10 C ARG A 2 -3.893 -1.183 0.739 1.00 0.00 C ATOM 11 O ARG A 2 -3.701 -0.213 -0.003 1.00 0.00 O ATOM 12 CB ARG A 2 -5.647 -2.202 -0.772 1.00 0.00 C ATOM 13 CG ARG A 2 -4.613 -2.848 -1.703 1.00 0.00 C ATOM 14 CD ARG A 2 -4.227 -4.267 -1.283 1.00 0.00 C ATOM 15 NE ARG A 2 -3.295 -4.888 -2.252 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.429 -5.890 -1.980 1.00 0.00 C ATOM 17 NH1 ARG A 2 -2.413 -6.457 -0.777 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.612 -6.342 -2.927 1.00 0.00 N ATOM 0 H ARG A 2 -6.935 -0.828 0.850 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.014 -2.940 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.537 -2.831 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.941 -1.243 -1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.012 -2.872 -2.717 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.718 -2.227 -1.727 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.764 -4.242 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.125 -4.879 -1.198 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.307 -4.529 -3.207 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.056 -6.136 -0.053 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.757 -7.213 -0.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.638 -5.933 -3.861 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.960 -7.098 -2.719 1.00 0.00 H new ATOM 32 N CYS A 3 -3.042 -1.556 1.649 1.00 0.00 N ATOM 33 CA CYS A 3 -1.750 -0.950 1.765 1.00 0.00 C ATOM 34 C CYS A 3 -0.705 -1.883 1.236 1.00 0.00 C ATOM 35 O CYS A 3 -0.677 -3.074 1.581 1.00 0.00 O ATOM 36 CB CYS A 3 -1.432 -0.571 3.213 1.00 0.00 C ATOM 37 SG CYS A 3 -2.534 0.684 3.924 1.00 0.00 S ATOM 0 H CYS A 3 -3.225 -2.290 2.333 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.754 -0.032 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.480 -1.469 3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.406 -0.205 3.262 1.00 0.00 H new ATOM 42 N TYR A 4 0.132 -1.371 0.399 1.00 0.00 N ATOM 43 CA TYR A 4 1.203 -2.143 -0.145 1.00 0.00 C ATOM 44 C TYR A 4 2.374 -2.089 0.785 1.00 0.00 C ATOM 45 O TYR A 4 2.505 -1.155 1.572 1.00 0.00 O ATOM 46 CB TYR A 4 1.582 -1.661 -1.540 1.00 0.00 C ATOM 47 CG TYR A 4 0.566 -2.020 -2.596 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.772 -3.109 -3.427 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.597 -1.286 -2.762 1.00 0.00 C ATOM 50 CE1 TYR A 4 -0.143 -3.452 -4.389 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.517 -1.630 -3.724 1.00 0.00 C ATOM 52 CZ TYR A 4 -1.285 -2.711 -4.533 1.00 0.00 C ATOM 53 OH TYR A 4 -2.196 -3.048 -5.492 1.00 0.00 O ATOM 0 H TYR A 4 0.095 -0.406 0.071 1.00 0.00 H new ATOM 0 HA TYR A 4 0.877 -3.178 -0.246 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.707 -0.578 -1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.546 -2.089 -1.814 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.670 -3.699 -3.315 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.783 -0.432 -2.127 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.036 -4.303 -5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.420 -1.050 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.950 -2.423 -5.461 1.00 0.00 H new ATOM 63 N LYS A 5 3.206 -3.079 0.702 1.00 0.00 N ATOM 64 CA LYS A 5 4.322 -3.217 1.597 1.00 0.00 C ATOM 65 C LYS A 5 5.577 -2.579 1.015 1.00 0.00 C ATOM 66 O LYS A 5 6.683 -2.712 1.556 1.00 0.00 O ATOM 67 CB LYS A 5 4.527 -4.689 1.938 1.00 0.00 C ATOM 68 CG LYS A 5 3.301 -5.309 2.602 1.00 0.00 C ATOM 69 CD LYS A 5 3.507 -6.759 3.003 1.00 0.00 C ATOM 70 CE LYS A 5 4.607 -6.910 4.043 1.00 0.00 C ATOM 71 NZ LYS A 5 4.718 -8.298 4.522 1.00 0.00 N ATOM 0 H LYS A 5 3.133 -3.822 0.007 1.00 0.00 H new ATOM 0 HA LYS A 5 4.107 -2.683 2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.762 -5.241 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.386 -4.789 2.602 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.042 -4.727 3.487 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.454 -5.244 1.919 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.575 -7.162 3.400 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.759 -7.347 2.121 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.559 -6.596 3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.404 -6.249 4.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.478 -8.361 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.818 -8.589 4.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.937 -8.925 3.722 1.00 0.00 H new ATOM 85 N SER A 6 5.391 -1.856 -0.058 1.00 0.00 N ATOM 86 CA SER A 6 6.444 -1.119 -0.668 1.00 0.00 C ATOM 87 C SER A 6 6.788 0.093 0.216 1.00 0.00 C ATOM 88 O SER A 6 6.045 0.410 1.142 1.00 0.00 O ATOM 89 CB SER A 6 6.022 -0.718 -2.092 1.00 0.00 C ATOM 90 OG SER A 6 4.706 -0.148 -2.113 1.00 0.00 O ATOM 0 H SER A 6 4.492 -1.767 -0.531 1.00 0.00 H new ATOM 0 HA SER A 6 7.346 -1.724 -0.756 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.736 -0.000 -2.495 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.050 -1.594 -2.740 1.00 0.00 H new ATOM 0 HG SER A 6 4.470 0.097 -3.032 1.00 0.00 H new ATOM 96 N LYS A 7 7.922 0.695 0.007 1.00 0.00 N ATOM 97 CA LYS A 7 8.299 1.875 0.757 1.00 0.00 C ATOM 98 C LYS A 7 8.281 3.078 -0.173 1.00 0.00 C ATOM 99 O LYS A 7 8.994 3.077 -1.178 1.00 0.00 O ATOM 100 CB LYS A 7 9.700 1.709 1.365 1.00 0.00 C ATOM 101 CG LYS A 7 9.894 0.577 2.397 1.00 0.00 C ATOM 102 CD LYS A 7 9.242 0.853 3.767 1.00 0.00 C ATOM 103 CE LYS A 7 7.749 0.529 3.836 1.00 0.00 C ATOM 104 NZ LYS A 7 7.481 -0.908 3.634 1.00 0.00 N ATOM 0 H LYS A 7 8.612 0.392 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 7 7.589 2.021 1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 7 10.405 1.546 0.549 1.00 0.00 H new ATOM 0 HB3 LYS A 7 9.975 2.650 1.841 1.00 0.00 H new ATOM 0 HG2 LYS A 7 9.481 -0.346 1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.962 0.411 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.763 0.270 4.527 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.385 1.904 4.018 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.356 0.837 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.218 1.106 3.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.768 -1.228 4.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.127 -1.063 2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.359 -1.448 3.771 1.00 0.00 H new ATOM 118 N PRO A 8 7.452 4.109 0.103 1.00 0.00 N ATOM 119 CA PRO A 8 6.522 4.157 1.245 1.00 0.00 C ATOM 120 C PRO A 8 5.271 3.308 0.969 1.00 0.00 C ATOM 121 O PRO A 8 4.964 3.024 -0.202 1.00 0.00 O ATOM 122 CB PRO A 8 6.138 5.655 1.327 1.00 0.00 C ATOM 123 CG PRO A 8 7.004 6.347 0.327 1.00 0.00 C ATOM 124 CD PRO A 8 7.354 5.322 -0.695 1.00 0.00 C ATOM 0 HA PRO A 8 6.961 3.767 2.164 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.082 5.802 1.099 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.306 6.048 2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.479 7.187 -0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.901 6.749 0.799 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.589 5.240 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.292 5.554 -1.199 1.00 0.00 H new ATOM 132 N PRO A 9 4.548 2.867 2.017 1.00 0.00 N ATOM 133 CA PRO A 9 3.376 2.011 1.855 1.00 0.00 C ATOM 134 C PRO A 9 2.222 2.747 1.203 1.00 0.00 C ATOM 135 O PRO A 9 1.641 3.656 1.792 1.00 0.00 O ATOM 136 CB PRO A 9 3.001 1.602 3.291 1.00 0.00 C ATOM 137 CG PRO A 9 4.165 1.998 4.128 1.00 0.00 C ATOM 138 CD PRO A 9 4.792 3.167 3.434 1.00 0.00 C ATOM 0 HA PRO A 9 3.589 1.161 1.207 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.091 2.105 3.619 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.814 0.530 3.359 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.848 2.266 5.136 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.874 1.176 4.225 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.334 4.110 3.733 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.857 3.246 3.654 1.00 0.00 H new ATOM 146 N ILE A 10 1.931 2.381 -0.023 1.00 0.00 N ATOM 147 CA ILE A 10 0.841 2.976 -0.755 1.00 0.00 C ATOM 148 C ILE A 10 -0.473 2.421 -0.220 1.00 0.00 C ATOM 149 O ILE A 10 -0.770 1.226 -0.388 1.00 0.00 O ATOM 150 CB ILE A 10 0.957 2.687 -2.281 1.00 0.00 C ATOM 151 CG1 ILE A 10 2.317 3.171 -2.831 1.00 0.00 C ATOM 152 CG2 ILE A 10 -0.194 3.336 -3.048 1.00 0.00 C ATOM 153 CD1 ILE A 10 2.594 4.654 -2.631 1.00 0.00 C ATOM 0 H ILE A 10 2.442 1.665 -0.539 1.00 0.00 H new ATOM 0 HA ILE A 10 0.877 4.057 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 10 0.896 1.608 -2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 10 3.111 2.599 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.362 2.948 -3.897 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.090 3.120 -4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.142 2.937 -2.687 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.172 4.415 -2.893 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.570 4.901 -3.048 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.825 5.239 -3.135 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.586 4.885 -1.566 1.00 0.00 H new ATOM 165 N CYS A 11 -1.203 3.254 0.464 1.00 0.00 N ATOM 166 CA CYS A 11 -2.457 2.876 1.050 1.00 0.00 C ATOM 167 C CYS A 11 -3.635 3.385 0.266 1.00 0.00 C ATOM 168 O CYS A 11 -3.833 4.588 0.115 1.00 0.00 O ATOM 169 CB CYS A 11 -2.552 3.336 2.501 1.00 0.00 C ATOM 170 SG CYS A 11 -1.500 2.410 3.655 1.00 0.00 S ATOM 0 H CYS A 11 -0.942 4.225 0.633 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.491 1.787 1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.285 4.391 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.589 3.253 2.828 1.00 0.00 H new ATOM 175 N PHE A 12 -4.390 2.465 -0.253 1.00 0.00 N ATOM 176 CA PHE A 12 -5.624 2.757 -0.926 1.00 0.00 C ATOM 177 C PHE A 12 -6.735 2.808 0.107 1.00 0.00 C ATOM 178 O PHE A 12 -6.781 1.939 0.984 1.00 0.00 O ATOM 179 CB PHE A 12 -5.927 1.733 -2.022 1.00 0.00 C ATOM 180 CG PHE A 12 -5.016 1.831 -3.216 1.00 0.00 C ATOM 181 CD1 PHE A 12 -5.426 2.516 -4.345 1.00 0.00 C ATOM 182 CD2 PHE A 12 -3.757 1.254 -3.212 1.00 0.00 C ATOM 183 CE1 PHE A 12 -4.605 2.625 -5.446 1.00 0.00 C ATOM 184 CE2 PHE A 12 -2.930 1.361 -4.315 1.00 0.00 C ATOM 185 CZ PHE A 12 -3.357 2.047 -5.431 1.00 0.00 C ATOM 0 H PHE A 12 -4.164 1.471 -0.221 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.543 3.723 -1.425 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.851 0.731 -1.600 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.958 1.863 -2.352 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.405 2.972 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.418 0.716 -2.339 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.941 3.164 -6.320 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.950 0.907 -4.302 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.712 2.131 -6.293 1.00 0.00 H new ATOM 195 N PRO A 13 -7.589 3.857 0.043 1.00 0.00 N ATOM 196 CA PRO A 13 -8.687 4.149 1.003 1.00 0.00 C ATOM 197 C PRO A 13 -9.406 2.930 1.622 1.00 0.00 C ATOM 198 O PRO A 13 -9.731 2.944 2.815 1.00 0.00 O ATOM 199 CB PRO A 13 -9.661 4.944 0.148 1.00 0.00 C ATOM 200 CG PRO A 13 -8.794 5.716 -0.785 1.00 0.00 C ATOM 201 CD PRO A 13 -7.558 4.879 -1.025 1.00 0.00 C ATOM 0 HA PRO A 13 -8.286 4.653 1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.341 4.287 -0.394 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.276 5.606 0.758 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.315 5.914 -1.722 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.529 6.683 -0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.575 4.420 -2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.653 5.483 -0.970 1.00 0.00 H new ATOM 209 N ASP A 14 -9.641 1.889 0.828 1.00 0.00 N ATOM 210 CA ASP A 14 -10.354 0.688 1.297 1.00 0.00 C ATOM 211 C ASP A 14 -9.553 -0.108 2.345 1.00 0.00 C ATOM 212 O ASP A 14 -10.115 -0.901 3.097 1.00 0.00 O ATOM 213 CB ASP A 14 -10.764 -0.211 0.116 1.00 0.00 C ATOM 214 CG ASP A 14 -11.549 -1.439 0.541 1.00 0.00 C ATOM 215 OD1 ASP A 14 -12.726 -1.297 0.962 1.00 0.00 O ATOM 216 OD2 ASP A 14 -11.017 -2.572 0.429 1.00 0.00 O ATOM 0 H ASP A 14 -9.350 1.846 -0.149 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.259 1.038 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -11.364 0.371 -0.584 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.868 -0.528 -0.419 1.00 0.00 H new