USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 137 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 Single : A 1 PHE N :NH3+ -145:sc= 0.291 (180deg=0.00872) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.088 -0.756 -0.200 1.00 2.31 N ATOM 2 CA PHE A 1 1.898 -0.582 -1.400 1.00 4.22 C ATOM 3 C PHE A 1 3.339 -0.231 -1.038 1.00 15.14 C ATOM 4 O PHE A 1 3.656 0.013 0.127 1.00 0.33 O ATOM 5 CB PHE A 1 1.303 0.512 -2.289 1.00 1.13 C ATOM 6 CG PHE A 1 1.355 1.880 -1.671 1.00 43.44 C ATOM 7 CD1 PHE A 1 0.254 2.398 -1.008 1.00 44.23 C ATOM 8 CD2 PHE A 1 2.505 2.649 -1.755 1.00 1.11 C ATOM 9 CE1 PHE A 1 0.299 3.657 -0.439 1.00 22.12 C ATOM 10 CE2 PHE A 1 2.556 3.908 -1.187 1.00 52.10 C ATOM 11 CZ PHE A 1 1.451 4.413 -0.529 1.00 42.23 C ATOM 0 H1 PHE A 1 0.385 -1.505 -0.361 1.00 2.31 H new ATOM 0 H2 PHE A 1 1.701 -1.022 0.597 1.00 2.31 H new ATOM 0 H3 PHE A 1 0.600 0.135 0.021 1.00 2.31 H new ATOM 0 HA PHE A 1 1.899 -1.525 -1.947 1.00 4.22 H new ATOM 0 HB2 PHE A 1 1.839 0.530 -3.238 1.00 1.13 H new ATOM 0 HB3 PHE A 1 0.266 0.263 -2.514 1.00 1.13 H new ATOM 0 HD1 PHE A 1 -0.650 1.811 -0.935 1.00 44.23 H new ATOM 0 HD2 PHE A 1 3.371 2.260 -2.270 1.00 1.11 H new ATOM 0 HE1 PHE A 1 -0.566 4.049 0.075 1.00 22.12 H new ATOM 0 HE2 PHE A 1 3.459 4.497 -1.257 1.00 52.10 H new ATOM 0 HZ PHE A 1 1.488 5.397 -0.086 1.00 42.23 H new ATOM 21 N LEU A 2 4.206 -0.208 -2.043 1.00 63.41 N ATOM 22 CA LEU A 2 5.614 0.112 -1.832 1.00 72.01 C ATOM 23 C LEU A 2 6.003 1.379 -2.586 1.00 52.52 C ATOM 24 O LEU A 2 5.349 1.785 -3.547 1.00 74.02 O ATOM 25 CB LEU A 2 6.496 -1.054 -2.282 1.00 54.04 C ATOM 26 CG LEU A 2 6.656 -2.199 -1.282 1.00 65.20 C ATOM 27 CD1 LEU A 2 7.315 -1.703 -0.004 1.00 64.33 C ATOM 28 CD2 LEU A 2 5.308 -2.834 -0.977 1.00 34.30 C ATOM 0 H LEU A 2 3.960 -0.407 -3.013 1.00 63.41 H new ATOM 0 HA LEU A 2 5.766 0.284 -0.766 1.00 72.01 H new ATOM 0 HB2 LEU A 2 6.084 -1.460 -3.206 1.00 54.04 H new ATOM 0 HB3 LEU A 2 7.486 -0.664 -2.519 1.00 54.04 H new ATOM 0 HG LEU A 2 7.299 -2.958 -1.728 1.00 65.20 H new ATOM 0 HD11 LEU A 2 7.421 -2.532 0.696 1.00 64.33 H new ATOM 0 HD12 LEU A 2 8.299 -1.296 -0.236 1.00 64.33 H new ATOM 0 HD13 LEU A 2 6.698 -0.925 0.445 1.00 64.33 H new ATOM 0 HD21 LEU A 2 5.442 -3.647 -0.263 1.00 34.30 H new ATOM 0 HD22 LEU A 2 4.641 -2.084 -0.552 1.00 34.30 H new ATOM 0 HD23 LEU A 2 4.874 -3.226 -1.897 1.00 34.30 H new ATOM 40 N PRO A 3 7.095 2.020 -2.143 1.00 53.34 N ATOM 41 CA PRO A 3 7.597 3.250 -2.764 1.00 23.41 C ATOM 42 C PRO A 3 8.185 3.001 -4.149 1.00 52.40 C ATOM 43 O PRO A 3 7.995 3.799 -5.068 1.00 31.04 O ATOM 44 CB PRO A 3 8.688 3.715 -1.796 1.00 50.21 C ATOM 45 CG PRO A 3 9.138 2.473 -1.107 1.00 2.51 C ATOM 46 CD PRO A 3 7.923 1.594 -1.003 1.00 61.21 C ATOM 0 HA PRO A 3 6.804 3.982 -2.919 1.00 23.41 H new ATOM 0 HB2 PRO A 3 9.511 4.193 -2.327 1.00 50.21 H new ATOM 0 HB3 PRO A 3 8.301 4.444 -1.084 1.00 50.21 H new ATOM 0 HG2 PRO A 3 9.930 1.979 -1.670 1.00 2.51 H new ATOM 0 HG3 PRO A 3 9.542 2.699 -0.120 1.00 2.51 H new ATOM 0 HD2 PRO A 3 8.184 0.538 -1.069 1.00 61.21 H new ATOM 0 HD3 PRO A 3 7.405 1.736 -0.055 1.00 61.21 H new ATOM 54 N LYS A 4 8.899 1.890 -4.293 1.00 41.42 N ATOM 55 CA LYS A 4 9.514 1.535 -5.567 1.00 14.21 C ATOM 56 C LYS A 4 8.452 1.303 -6.637 1.00 51.33 C ATOM 57 O LYS A 4 8.539 1.846 -7.739 1.00 1.40 O ATOM 58 CB LYS A 4 10.376 0.281 -5.408 1.00 72.25 C ATOM 59 CG LYS A 4 11.612 0.497 -4.553 1.00 64.25 C ATOM 60 CD LYS A 4 12.699 1.232 -5.320 1.00 12.40 C ATOM 61 CE LYS A 4 13.461 0.295 -6.244 1.00 24.04 C ATOM 62 NZ LYS A 4 14.336 1.040 -7.191 1.00 51.01 N ATOM 0 H LYS A 4 9.066 1.219 -3.543 1.00 41.42 H new ATOM 0 HA LYS A 4 10.146 2.365 -5.882 1.00 14.21 H new ATOM 0 HB2 LYS A 4 9.772 -0.511 -4.965 1.00 72.25 H new ATOM 0 HB3 LYS A 4 10.683 -0.066 -6.395 1.00 72.25 H new ATOM 0 HG2 LYS A 4 11.345 1.067 -3.663 1.00 64.25 H new ATOM 0 HG3 LYS A 4 11.993 -0.466 -4.213 1.00 64.25 H new ATOM 0 HD2 LYS A 4 12.253 2.037 -5.904 1.00 12.40 H new ATOM 0 HD3 LYS A 4 13.392 1.695 -4.617 1.00 12.40 H new ATOM 0 HE2 LYS A 4 14.068 -0.387 -5.649 1.00 24.04 H new ATOM 0 HE3 LYS A 4 12.754 -0.315 -6.806 1.00 24.04 H new ATOM 0 HZ1 LYS A 4 14.838 0.366 -7.803 1.00 51.01 H new ATOM 0 HZ2 LYS A 4 13.754 1.673 -7.777 1.00 51.01 H new ATOM 0 HZ3 LYS A 4 15.028 1.602 -6.655 1.00 51.01 H new ATOM 76 N ILE A 5 7.450 0.495 -6.306 1.00 5.54 N ATOM 77 CA ILE A 5 6.371 0.195 -7.238 1.00 62.20 C ATOM 78 C ILE A 5 5.476 1.410 -7.453 1.00 12.31 C ATOM 79 O ILE A 5 4.949 1.622 -8.546 1.00 63.22 O ATOM 80 CB ILE A 5 5.510 -0.982 -6.742 1.00 41.20 C ATOM 81 CG1 ILE A 5 4.919 -0.665 -5.367 1.00 33.22 C ATOM 82 CG2 ILE A 5 6.337 -2.258 -6.688 1.00 2.40 C ATOM 83 CD1 ILE A 5 3.548 -0.029 -5.431 1.00 32.04 C ATOM 0 H ILE A 5 7.363 0.037 -5.399 1.00 5.54 H new ATOM 0 HA ILE A 5 6.838 -0.080 -8.184 1.00 62.20 H new ATOM 0 HB ILE A 5 4.690 -1.134 -7.443 1.00 41.20 H new ATOM 0 HG12 ILE A 5 4.857 -1.585 -4.786 1.00 33.22 H new ATOM 0 HG13 ILE A 5 5.596 0.003 -4.835 1.00 33.22 H new ATOM 0 HG21 ILE A 5 5.714 -3.080 -6.336 1.00 2.40 H new ATOM 0 HG22 ILE A 5 6.714 -2.489 -7.684 1.00 2.40 H new ATOM 0 HG23 ILE A 5 7.176 -2.120 -6.006 1.00 2.40 H new ATOM 0 HD11 ILE A 5 3.191 0.168 -4.420 1.00 32.04 H new ATOM 0 HD12 ILE A 5 3.607 0.908 -5.984 1.00 32.04 H new ATOM 0 HD13 ILE A 5 2.857 -0.705 -5.935 1.00 32.04 H new ATOM 95 N LEU A 6 5.308 2.208 -6.404 1.00 25.33 N ATOM 96 CA LEU A 6 4.478 3.405 -6.477 1.00 70.23 C ATOM 97 C LEU A 6 5.126 4.463 -7.364 1.00 54.24 C ATOM 98 O LEU A 6 4.507 4.962 -8.305 1.00 64.20 O ATOM 99 CB LEU A 6 4.241 3.972 -5.077 1.00 4.15 C ATOM 100 CG LEU A 6 3.781 5.429 -5.011 1.00 62.13 C ATOM 101 CD1 LEU A 6 2.473 5.610 -5.766 1.00 23.20 C ATOM 102 CD2 LEU A 6 3.631 5.876 -3.565 1.00 13.33 C ATOM 0 H LEU A 6 5.736 2.047 -5.492 1.00 25.33 H new ATOM 0 HA LEU A 6 3.520 3.127 -6.916 1.00 70.23 H new ATOM 0 HB2 LEU A 6 3.495 3.354 -4.578 1.00 4.15 H new ATOM 0 HB3 LEU A 6 5.166 3.878 -4.507 1.00 4.15 H new ATOM 0 HG LEU A 6 4.540 6.052 -5.485 1.00 62.13 H new ATOM 0 HD11 LEU A 6 2.161 6.653 -5.708 1.00 23.20 H new ATOM 0 HD12 LEU A 6 2.614 5.331 -6.810 1.00 23.20 H new ATOM 0 HD13 LEU A 6 1.706 4.976 -5.321 1.00 23.20 H new ATOM 0 HD21 LEU A 6 3.303 6.915 -3.538 1.00 13.33 H new ATOM 0 HD22 LEU A 6 2.893 5.249 -3.065 1.00 13.33 H new ATOM 0 HD23 LEU A 6 4.590 5.785 -3.055 1.00 13.33 H new ATOM 114 N ARG A 7 6.375 4.800 -7.059 1.00 75.14 N ATOM 115 CA ARG A 7 7.106 5.798 -7.830 1.00 4.24 C ATOM 116 C ARG A 7 7.064 5.474 -9.320 1.00 73.30 C ATOM 117 O ARG A 7 6.861 6.357 -10.153 1.00 63.05 O ATOM 118 CB ARG A 7 8.559 5.875 -7.355 1.00 53.41 C ATOM 119 CG ARG A 7 9.218 7.218 -7.628 1.00 30.55 C ATOM 120 CD ARG A 7 8.711 8.290 -6.676 1.00 43.33 C ATOM 121 NE ARG A 7 9.480 9.527 -6.787 1.00 53.31 N ATOM 122 CZ ARG A 7 9.070 10.693 -6.299 1.00 43.02 C ATOM 123 NH1 ARG A 7 7.906 10.780 -5.670 1.00 45.11 N ATOM 124 NH2 ARG A 7 9.826 11.775 -6.440 1.00 30.33 N ATOM 0 H ARG A 7 6.901 4.397 -6.284 1.00 75.14 H new ATOM 0 HA ARG A 7 6.626 6.764 -7.673 1.00 4.24 H new ATOM 0 HB2 ARG A 7 8.594 5.674 -6.284 1.00 53.41 H new ATOM 0 HB3 ARG A 7 9.135 5.091 -7.846 1.00 53.41 H new ATOM 0 HG2 ARG A 7 10.299 7.122 -7.527 1.00 30.55 H new ATOM 0 HG3 ARG A 7 9.020 7.520 -8.656 1.00 30.55 H new ATOM 0 HD2 ARG A 7 7.661 8.495 -6.887 1.00 43.33 H new ATOM 0 HD3 ARG A 7 8.764 7.920 -5.652 1.00 43.33 H new ATOM 0 HE ARG A 7 10.380 9.494 -7.265 1.00 53.31 H new ATOM 0 HH11 ARG A 7 7.323 9.951 -5.560 1.00 45.11 H new ATOM 0 HH12 ARG A 7 7.594 11.676 -5.296 1.00 45.11 H new ATOM 0 HH21 ARG A 7 10.722 11.712 -6.923 1.00 30.33 H new ATOM 0 HH22 ARG A 7 9.511 12.670 -6.065 1.00 30.33 H new ATOM 138 N LYS A 8 7.256 4.201 -9.649 1.00 21.32 N ATOM 139 CA LYS A 8 7.239 3.758 -11.038 1.00 21.22 C ATOM 140 C LYS A 8 5.990 4.261 -11.754 1.00 72.21 C ATOM 141 O LYS A 8 6.063 4.744 -12.884 1.00 64.14 O ATOM 142 CB LYS A 8 7.300 2.230 -11.108 1.00 40.33 C ATOM 143 CG LYS A 8 8.713 1.675 -11.060 1.00 11.00 C ATOM 144 CD LYS A 8 8.713 0.162 -10.917 1.00 0.32 C ATOM 145 CE LYS A 8 8.453 -0.524 -12.249 1.00 43.32 C ATOM 146 NZ LYS A 8 8.158 -1.973 -12.079 1.00 24.45 N ATOM 0 H LYS A 8 7.425 3.457 -8.972 1.00 21.32 H new ATOM 0 HA LYS A 8 8.114 4.174 -11.537 1.00 21.22 H new ATOM 0 HB2 LYS A 8 6.727 1.814 -10.280 1.00 40.33 H new ATOM 0 HB3 LYS A 8 6.819 1.897 -12.028 1.00 40.33 H new ATOM 0 HG2 LYS A 8 9.246 1.956 -11.968 1.00 11.00 H new ATOM 0 HG3 LYS A 8 9.252 2.120 -10.224 1.00 11.00 H new ATOM 0 HD2 LYS A 8 9.673 -0.167 -10.519 1.00 0.32 H new ATOM 0 HD3 LYS A 8 7.950 -0.136 -10.198 1.00 0.32 H new ATOM 0 HE2 LYS A 8 7.615 -0.039 -12.749 1.00 43.32 H new ATOM 0 HE3 LYS A 8 9.323 -0.404 -12.895 1.00 43.32 H new ATOM 0 HZ1 LYS A 8 7.987 -2.404 -13.010 1.00 24.45 H new ATOM 0 HZ2 LYS A 8 8.968 -2.441 -11.625 1.00 24.45 H new ATOM 0 HZ3 LYS A 8 7.313 -2.088 -11.484 1.00 24.45 H new ATOM 160 N ILE A 9 4.845 4.146 -11.089 1.00 63.40 N ATOM 161 CA ILE A 9 3.581 4.591 -11.662 1.00 3.41 C ATOM 162 C ILE A 9 3.596 6.094 -11.924 1.00 32.43 C ATOM 163 O ILE A 9 3.127 6.558 -12.963 1.00 1.21 O ATOM 164 CB ILE A 9 2.395 4.254 -10.740 1.00 20.24 C ATOM 165 CG1 ILE A 9 2.402 2.765 -10.388 1.00 31.22 C ATOM 166 CG2 ILE A 9 1.082 4.641 -11.403 1.00 33.13 C ATOM 167 CD1 ILE A 9 2.266 1.859 -11.592 1.00 33.14 C ATOM 0 H ILE A 9 4.767 3.748 -10.153 1.00 63.40 H new ATOM 0 HA ILE A 9 3.458 4.061 -12.606 1.00 3.41 H new ATOM 0 HB ILE A 9 2.496 4.827 -9.818 1.00 20.24 H new ATOM 0 HG12 ILE A 9 3.330 2.527 -9.867 1.00 31.22 H new ATOM 0 HG13 ILE A 9 1.586 2.560 -9.695 1.00 31.22 H new ATOM 0 HG21 ILE A 9 0.253 4.396 -10.739 1.00 33.13 H new ATOM 0 HG22 ILE A 9 1.079 5.712 -11.608 1.00 33.13 H new ATOM 0 HG23 ILE A 9 0.971 4.093 -12.338 1.00 33.13 H new ATOM 0 HD11 ILE A 9 2.279 0.818 -11.268 1.00 33.14 H new ATOM 0 HD12 ILE A 9 1.325 2.069 -12.101 1.00 33.14 H new ATOM 0 HD13 ILE A 9 3.096 2.036 -12.276 1.00 33.14 H new ATOM 179 N VAL A 10 4.139 6.849 -10.974 1.00 51.03 N ATOM 180 CA VAL A 10 4.218 8.299 -11.103 1.00 12.20 C ATOM 181 C VAL A 10 5.007 8.699 -12.345 1.00 31.42 C ATOM 182 O VAL A 10 4.541 9.497 -13.158 1.00 63.23 O ATOM 183 CB VAL A 10 4.874 8.938 -9.864 1.00 74.31 C ATOM 184 CG1 VAL A 10 4.851 10.455 -9.970 1.00 62.12 C ATOM 185 CG2 VAL A 10 4.177 8.473 -8.594 1.00 53.51 C ATOM 0 H VAL A 10 4.530 6.481 -10.107 1.00 51.03 H new ATOM 0 HA VAL A 10 3.195 8.664 -11.193 1.00 12.20 H new ATOM 0 HB VAL A 10 5.915 8.617 -9.819 1.00 74.31 H new ATOM 0 HG11 VAL A 10 5.319 10.889 -9.086 1.00 62.12 H new ATOM 0 HG12 VAL A 10 5.399 10.766 -10.860 1.00 62.12 H new ATOM 0 HG13 VAL A 10 3.819 10.799 -10.040 1.00 62.12 H new ATOM 0 HG21 VAL A 10 4.653 8.934 -7.728 1.00 53.51 H new ATOM 0 HG22 VAL A 10 3.127 8.763 -8.628 1.00 53.51 H new ATOM 0 HG23 VAL A 10 4.251 7.388 -8.514 1.00 53.51 H new ATOM 195 N ARG A 11 6.204 8.138 -12.484 1.00 74.25 N ATOM 196 CA ARG A 11 7.058 8.436 -13.627 1.00 64.03 C ATOM 197 C ARG A 11 6.312 8.208 -14.939 1.00 10.25 C ATOM 198 O ARG A 11 6.255 9.092 -15.793 1.00 71.32 O ATOM 199 CB ARG A 11 8.319 7.570 -13.588 1.00 73.33 C ATOM 200 CG ARG A 11 9.474 8.139 -14.394 1.00 44.45 C ATOM 201 CD ARG A 11 9.289 7.894 -15.884 1.00 22.02 C ATOM 202 NE ARG A 11 10.529 8.092 -16.629 1.00 62.35 N ATOM 203 CZ ARG A 11 10.705 7.690 -17.883 1.00 53.14 C ATOM 204 NH1 ARG A 11 9.725 7.073 -18.529 1.00 33.44 N ATOM 205 NH2 ARG A 11 11.862 7.907 -18.495 1.00 23.52 N ATOM 0 H ARG A 11 6.604 7.475 -11.820 1.00 74.25 H new ATOM 0 HA ARG A 11 7.344 9.486 -13.570 1.00 64.03 H new ATOM 0 HB2 ARG A 11 8.635 7.450 -12.552 1.00 73.33 H new ATOM 0 HB3 ARG A 11 8.079 6.576 -13.965 1.00 73.33 H new ATOM 0 HG2 ARG A 11 9.556 9.210 -14.208 1.00 44.45 H new ATOM 0 HG3 ARG A 11 10.408 7.685 -14.063 1.00 44.45 H new ATOM 0 HD2 ARG A 11 8.929 6.877 -16.042 1.00 22.02 H new ATOM 0 HD3 ARG A 11 8.523 8.567 -16.270 1.00 22.02 H new ATOM 0 HE ARG A 11 11.302 8.565 -16.161 1.00 62.35 H new ATOM 0 HH11 ARG A 11 8.833 6.906 -18.063 1.00 33.44 H new ATOM 0 HH12 ARG A 11 9.863 6.766 -19.492 1.00 33.44 H new ATOM 0 HH21 ARG A 11 12.618 8.383 -18.003 1.00 23.52 H new ATOM 0 HH22 ARG A 11 11.996 7.598 -19.458 1.00 23.52 H new ATOM 219 N ALA A 12 5.742 7.017 -15.090 1.00 11.23 N ATOM 220 CA ALA A 12 4.998 6.674 -16.295 1.00 62.14 C ATOM 221 C ALA A 12 3.828 7.628 -16.509 1.00 31.11 C ATOM 222 O ALA A 12 3.625 8.142 -17.610 1.00 23.31 O ATOM 223 CB ALA A 12 4.503 5.237 -16.219 1.00 3.10 C ATOM 0 H ALA A 12 5.781 6.274 -14.393 1.00 11.23 H new ATOM 0 HA ALA A 12 5.671 6.770 -17.147 1.00 62.14 H new ATOM 0 HB1 ALA A 12 3.949 4.995 -17.126 1.00 3.10 H new ATOM 0 HB2 ALA A 12 5.355 4.563 -16.123 1.00 3.10 H new ATOM 0 HB3 ALA A 12 3.850 5.122 -15.354 1.00 3.10 H new ATOM 229 N LEU A 13 3.060 7.860 -15.450 1.00 53.44 N ATOM 230 CA LEU A 13 1.908 8.753 -15.522 1.00 60.11 C ATOM 231 C LEU A 13 2.321 10.137 -16.013 1.00 23.24 C ATOM 232 O LEU A 13 1.787 10.642 -17.000 1.00 31.14 O ATOM 233 CB LEU A 13 1.238 8.864 -14.151 1.00 41.24 C ATOM 234 CG LEU A 13 0.151 7.832 -13.850 1.00 23.23 C ATOM 235 CD1 LEU A 13 -0.173 7.817 -12.364 1.00 20.30 C ATOM 236 CD2 LEU A 13 -1.099 8.119 -14.668 1.00 14.45 C ATOM 0 H LEU A 13 3.214 7.443 -14.532 1.00 53.44 H new ATOM 0 HA LEU A 13 1.198 8.333 -16.234 1.00 60.11 H new ATOM 0 HB2 LEU A 13 2.009 8.784 -13.385 1.00 41.24 H new ATOM 0 HB3 LEU A 13 0.801 9.859 -14.062 1.00 41.24 H new ATOM 0 HG LEU A 13 0.524 6.847 -14.130 1.00 23.23 H new ATOM 0 HD11 LEU A 13 -0.949 7.077 -12.168 1.00 20.30 H new ATOM 0 HD12 LEU A 13 0.723 7.562 -11.799 1.00 20.30 H new ATOM 0 HD13 LEU A 13 -0.526 8.802 -12.059 1.00 20.30 H new ATOM 0 HD21 LEU A 13 -1.862 7.374 -14.440 1.00 14.45 H new ATOM 0 HD22 LEU A 13 -1.476 9.111 -14.421 1.00 14.45 H new ATOM 0 HD23 LEU A 13 -0.856 8.077 -15.730 1.00 14.45 H new TER 248 LEU A 13