USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 128 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -159:sc= -0.0402 (180deg=-0.304) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.776 0.800 0.013 1.00 11.22 N ATOM 2 CA LYS A 1 2.263 0.410 -1.305 1.00 1.25 C ATOM 3 C LYS A 1 3.333 -0.671 -1.191 1.00 43.30 C ATOM 4 O LYS A 1 4.214 -0.598 -0.334 1.00 11.33 O ATOM 5 CB LYS A 1 2.827 1.626 -2.043 1.00 5.23 C ATOM 6 CG LYS A 1 2.728 1.520 -3.555 1.00 22.04 C ATOM 7 CD LYS A 1 1.316 1.796 -4.041 1.00 54.15 C ATOM 8 CE LYS A 1 1.161 1.466 -5.518 1.00 53.53 C ATOM 9 NZ LYS A 1 0.134 2.323 -6.173 1.00 53.30 N ATOM 0 H1 LYS A 1 1.049 1.536 -0.090 1.00 11.22 H new ATOM 0 H2 LYS A 1 1.366 -0.028 0.490 1.00 11.22 H new ATOM 0 H3 LYS A 1 2.566 1.170 0.579 1.00 11.22 H new ATOM 0 HA LYS A 1 1.423 0.007 -1.871 1.00 1.25 H new ATOM 0 HB2 LYS A 1 2.295 2.519 -1.714 1.00 5.23 H new ATOM 0 HB3 LYS A 1 3.873 1.757 -1.764 1.00 5.23 H new ATOM 0 HG2 LYS A 1 3.417 2.227 -4.016 1.00 22.04 H new ATOM 0 HG3 LYS A 1 3.035 0.523 -3.872 1.00 22.04 H new ATOM 0 HD2 LYS A 1 0.608 1.206 -3.459 1.00 54.15 H new ATOM 0 HD3 LYS A 1 1.071 2.845 -3.874 1.00 54.15 H new ATOM 0 HE2 LYS A 1 2.119 1.597 -6.022 1.00 53.53 H new ATOM 0 HE3 LYS A 1 0.884 0.418 -5.629 1.00 53.53 H new ATOM 0 HZ1 LYS A 1 0.058 2.067 -7.178 1.00 53.30 H new ATOM 0 HZ2 LYS A 1 -0.786 2.179 -5.709 1.00 53.30 H new ATOM 0 HZ3 LYS A 1 0.411 3.322 -6.090 1.00 53.30 H new ATOM 23 N ARG A 2 3.252 -1.671 -2.062 1.00 32.43 N ATOM 24 CA ARG A 2 4.214 -2.767 -2.059 1.00 11.13 C ATOM 25 C ARG A 2 5.419 -2.434 -2.933 1.00 25.12 C ATOM 26 O ARG A 2 5.294 -2.284 -4.149 1.00 3.14 O ATOM 27 CB ARG A 2 3.553 -4.055 -2.552 1.00 21.52 C ATOM 28 CG ARG A 2 2.460 -4.571 -1.630 1.00 23.13 C ATOM 29 CD ARG A 2 3.034 -5.425 -0.509 1.00 54.15 C ATOM 30 NE ARG A 2 2.117 -6.488 -0.108 1.00 33.31 N ATOM 31 CZ ARG A 2 2.324 -7.281 0.938 1.00 72.35 C ATOM 32 NH1 ARG A 2 3.410 -7.131 1.683 1.00 60.12 N ATOM 33 NH2 ARG A 2 1.443 -8.227 1.240 1.00 40.45 N ATOM 0 H ARG A 2 2.530 -1.745 -2.779 1.00 32.43 H new ATOM 0 HA ARG A 2 4.558 -2.913 -1.035 1.00 11.13 H new ATOM 0 HB2 ARG A 2 3.130 -3.880 -3.541 1.00 21.52 H new ATOM 0 HB3 ARG A 2 4.316 -4.825 -2.663 1.00 21.52 H new ATOM 0 HG2 ARG A 2 1.914 -3.729 -1.204 1.00 23.13 H new ATOM 0 HG3 ARG A 2 1.744 -5.157 -2.205 1.00 23.13 H new ATOM 0 HD2 ARG A 2 3.978 -5.863 -0.834 1.00 54.15 H new ATOM 0 HD3 ARG A 2 3.255 -4.793 0.351 1.00 54.15 H new ATOM 0 HE ARG A 2 1.272 -6.630 -0.661 1.00 33.31 H new ATOM 0 HH11 ARG A 2 4.089 -6.405 1.454 1.00 60.12 H new ATOM 0 HH12 ARG A 2 3.566 -7.741 2.485 1.00 60.12 H new ATOM 0 HH21 ARG A 2 0.606 -8.346 0.669 1.00 40.45 H new ATOM 0 HH22 ARG A 2 1.603 -8.835 2.043 1.00 40.45 H new ATOM 47 N ILE A 3 6.585 -2.320 -2.305 1.00 41.14 N ATOM 48 CA ILE A 3 7.812 -2.006 -3.026 1.00 44.41 C ATOM 49 C ILE A 3 8.617 -3.268 -3.318 1.00 2.51 C ATOM 50 O ILE A 3 9.652 -3.217 -3.983 1.00 70.10 O ATOM 51 CB ILE A 3 8.693 -1.020 -2.235 1.00 70.04 C ATOM 52 CG1 ILE A 3 8.593 -1.303 -0.735 1.00 71.41 C ATOM 53 CG2 ILE A 3 8.285 0.414 -2.537 1.00 43.24 C ATOM 54 CD1 ILE A 3 8.958 -2.723 -0.363 1.00 32.43 C ATOM 0 H ILE A 3 6.705 -2.440 -1.299 1.00 41.14 H new ATOM 0 HA ILE A 3 7.515 -1.542 -3.967 1.00 44.41 H new ATOM 0 HB ILE A 3 9.730 -1.155 -2.543 1.00 70.04 H new ATOM 0 HG12 ILE A 3 9.248 -0.616 -0.199 1.00 71.41 H new ATOM 0 HG13 ILE A 3 7.575 -1.099 -0.402 1.00 71.41 H new ATOM 0 HG21 ILE A 3 8.916 1.099 -1.971 1.00 43.24 H new ATOM 0 HG22 ILE A 3 8.403 0.609 -3.603 1.00 43.24 H new ATOM 0 HG23 ILE A 3 7.243 0.563 -2.254 1.00 43.24 H new ATOM 0 HD11 ILE A 3 8.865 -2.852 0.715 1.00 32.43 H new ATOM 0 HD12 ILE A 3 8.287 -3.416 -0.871 1.00 32.43 H new ATOM 0 HD13 ILE A 3 9.986 -2.926 -0.665 1.00 32.43 H new ATOM 66 N VAL A 4 8.134 -4.400 -2.817 1.00 70.10 N ATOM 67 CA VAL A 4 8.806 -5.677 -3.026 1.00 44.21 C ATOM 68 C VAL A 4 8.968 -5.976 -4.512 1.00 53.02 C ATOM 69 O VAL A 4 9.922 -6.636 -4.922 1.00 3.12 O ATOM 70 CB VAL A 4 8.035 -6.833 -2.362 1.00 2.34 C ATOM 71 CG1 VAL A 4 7.829 -6.555 -0.880 1.00 73.24 C ATOM 72 CG2 VAL A 4 6.703 -7.056 -3.062 1.00 1.45 C ATOM 0 H VAL A 4 7.279 -4.459 -2.263 1.00 70.10 H new ATOM 0 HA VAL A 4 9.790 -5.595 -2.565 1.00 44.21 H new ATOM 0 HB VAL A 4 8.626 -7.744 -2.457 1.00 2.34 H new ATOM 0 HG11 VAL A 4 7.283 -7.382 -0.427 1.00 73.24 H new ATOM 0 HG12 VAL A 4 8.798 -6.449 -0.392 1.00 73.24 H new ATOM 0 HG13 VAL A 4 7.259 -5.634 -0.758 1.00 73.24 H new ATOM 0 HG21 VAL A 4 6.171 -7.876 -2.580 1.00 1.45 H new ATOM 0 HG22 VAL A 4 6.103 -6.148 -3.000 1.00 1.45 H new ATOM 0 HG23 VAL A 4 6.879 -7.303 -4.109 1.00 1.45 H new ATOM 82 N GLN A 5 8.028 -5.486 -5.314 1.00 42.44 N ATOM 83 CA GLN A 5 8.067 -5.701 -6.756 1.00 34.10 C ATOM 84 C GLN A 5 9.259 -4.986 -7.382 1.00 5.13 C ATOM 85 O GLN A 5 9.753 -5.387 -8.436 1.00 53.20 O ATOM 86 CB GLN A 5 6.768 -5.213 -7.401 1.00 4.43 C ATOM 87 CG GLN A 5 6.436 -3.765 -7.078 1.00 0.22 C ATOM 88 CD GLN A 5 5.395 -3.182 -8.013 1.00 72.42 C ATOM 89 OE1 GLN A 5 5.649 -2.198 -8.708 1.00 12.12 O ATOM 90 NE2 GLN A 5 4.214 -3.789 -8.036 1.00 71.34 N ATOM 0 H GLN A 5 7.231 -4.938 -4.990 1.00 42.44 H new ATOM 0 HA GLN A 5 8.174 -6.771 -6.935 1.00 34.10 H new ATOM 0 HB2 GLN A 5 6.843 -5.327 -8.482 1.00 4.43 H new ATOM 0 HB3 GLN A 5 5.946 -5.848 -7.070 1.00 4.43 H new ATOM 0 HG2 GLN A 5 6.074 -3.699 -6.052 1.00 0.22 H new ATOM 0 HG3 GLN A 5 7.345 -3.167 -7.134 1.00 0.22 H new ATOM 0 HE21 GLN A 5 4.047 -4.602 -7.443 1.00 71.34 H new ATOM 0 HE22 GLN A 5 3.474 -3.442 -8.647 1.00 71.34 H new ATOM 99 N ARG A 6 9.718 -3.925 -6.725 1.00 71.14 N ATOM 100 CA ARG A 6 10.852 -3.153 -7.219 1.00 1.04 C ATOM 101 C ARG A 6 12.152 -3.937 -7.064 1.00 31.02 C ATOM 102 O ARG A 6 13.042 -3.854 -7.910 1.00 65.42 O ATOM 103 CB ARG A 6 10.954 -1.822 -6.471 1.00 24.54 C ATOM 104 CG ARG A 6 9.733 -0.934 -6.638 1.00 54.02 C ATOM 105 CD ARG A 6 9.732 -0.237 -7.990 1.00 33.31 C ATOM 106 NE ARG A 6 10.445 1.036 -7.950 1.00 4.22 N ATOM 107 CZ ARG A 6 10.504 1.878 -8.975 1.00 45.25 C ATOM 108 NH1 ARG A 6 9.895 1.583 -10.115 1.00 40.45 N ATOM 109 NH2 ARG A 6 11.174 3.018 -8.862 1.00 12.32 N ATOM 0 H ARG A 6 9.322 -3.581 -5.850 1.00 71.14 H new ATOM 0 HA ARG A 6 10.691 -2.955 -8.279 1.00 1.04 H new ATOM 0 HB2 ARG A 6 11.105 -2.022 -5.410 1.00 24.54 H new ATOM 0 HB3 ARG A 6 11.835 -1.284 -6.822 1.00 24.54 H new ATOM 0 HG2 ARG A 6 8.829 -1.534 -6.536 1.00 54.02 H new ATOM 0 HG3 ARG A 6 9.712 -0.189 -5.843 1.00 54.02 H new ATOM 0 HD2 ARG A 6 10.193 -0.887 -8.733 1.00 33.31 H new ATOM 0 HD3 ARG A 6 8.704 -0.067 -8.309 1.00 33.31 H new ATOM 0 HE ARG A 6 10.924 1.293 -7.087 1.00 4.22 H new ATOM 0 HH11 ARG A 6 9.380 0.708 -10.206 1.00 40.45 H new ATOM 0 HH12 ARG A 6 9.942 2.232 -10.901 1.00 40.45 H new ATOM 0 HH21 ARG A 6 11.645 3.248 -7.987 1.00 12.32 H new ATOM 0 HH22 ARG A 6 11.218 3.664 -9.650 1.00 12.32 H new ATOM 123 N ILE A 7 12.253 -4.696 -5.978 1.00 62.11 N ATOM 124 CA ILE A 7 13.443 -5.495 -5.713 1.00 45.23 C ATOM 125 C ILE A 7 13.431 -6.786 -6.524 1.00 74.13 C ATOM 126 O ILE A 7 14.356 -7.062 -7.288 1.00 52.14 O ATOM 127 CB ILE A 7 13.567 -5.842 -4.218 1.00 21.20 C ATOM 128 CG1 ILE A 7 13.621 -4.565 -3.378 1.00 4.50 C ATOM 129 CG2 ILE A 7 14.802 -6.696 -3.973 1.00 70.51 C ATOM 130 CD1 ILE A 7 12.257 -4.030 -3.002 1.00 41.02 C ATOM 0 H ILE A 7 11.525 -4.774 -5.268 1.00 62.11 H new ATOM 0 HA ILE A 7 14.300 -4.891 -6.010 1.00 45.23 H new ATOM 0 HB ILE A 7 12.688 -6.414 -3.919 1.00 21.20 H new ATOM 0 HG12 ILE A 7 14.188 -4.762 -2.468 1.00 4.50 H new ATOM 0 HG13 ILE A 7 14.163 -3.798 -3.932 1.00 4.50 H new ATOM 0 HG21 ILE A 7 14.876 -6.933 -2.912 1.00 70.51 H new ATOM 0 HG22 ILE A 7 14.725 -7.620 -4.547 1.00 70.51 H new ATOM 0 HG23 ILE A 7 15.691 -6.148 -4.285 1.00 70.51 H new ATOM 0 HD11 ILE A 7 12.373 -3.124 -2.407 1.00 41.02 H new ATOM 0 HD12 ILE A 7 11.694 -3.801 -3.907 1.00 41.02 H new ATOM 0 HD13 ILE A 7 11.720 -4.779 -2.421 1.00 41.02 H new ATOM 142 N LYS A 8 12.375 -7.574 -6.354 1.00 74.45 N ATOM 143 CA LYS A 8 12.238 -8.836 -7.072 1.00 73.14 C ATOM 144 C LYS A 8 12.426 -8.632 -8.572 1.00 43.12 C ATOM 145 O LYS A 8 12.898 -9.526 -9.275 1.00 40.44 O ATOM 146 CB LYS A 8 10.865 -9.455 -6.800 1.00 21.32 C ATOM 147 CG LYS A 8 9.727 -8.755 -7.522 1.00 44.50 C ATOM 148 CD LYS A 8 9.400 -9.435 -8.840 1.00 64.54 C ATOM 149 CE LYS A 8 7.951 -9.208 -9.240 1.00 74.45 C ATOM 150 NZ LYS A 8 7.009 -9.946 -8.354 1.00 15.12 N ATOM 0 H LYS A 8 11.601 -7.361 -5.725 1.00 74.45 H new ATOM 0 HA LYS A 8 13.013 -9.514 -6.715 1.00 73.14 H new ATOM 0 HB2 LYS A 8 10.883 -10.503 -7.099 1.00 21.32 H new ATOM 0 HB3 LYS A 8 10.672 -9.432 -5.727 1.00 21.32 H new ATOM 0 HG2 LYS A 8 8.842 -8.747 -6.886 1.00 44.50 H new ATOM 0 HG3 LYS A 8 9.997 -7.715 -7.705 1.00 44.50 H new ATOM 0 HD2 LYS A 8 10.058 -9.053 -9.621 1.00 64.54 H new ATOM 0 HD3 LYS A 8 9.592 -10.505 -8.756 1.00 64.54 H new ATOM 0 HE2 LYS A 8 7.726 -8.142 -9.201 1.00 74.45 H new ATOM 0 HE3 LYS A 8 7.805 -9.527 -10.272 1.00 74.45 H new ATOM 0 HZ1 LYS A 8 6.098 -10.067 -8.840 1.00 15.12 H new ATOM 0 HZ2 LYS A 8 7.406 -10.880 -8.126 1.00 15.12 H new ATOM 0 HZ3 LYS A 8 6.864 -9.408 -7.476 1.00 15.12 H new ATOM 164 N ASP A 9 12.056 -7.451 -9.055 1.00 4.11 N ATOM 165 CA ASP A 9 12.187 -7.129 -10.471 1.00 43.31 C ATOM 166 C ASP A 9 13.573 -6.567 -10.775 1.00 32.12 C ATOM 167 O ASP A 9 14.094 -6.735 -11.878 1.00 0.35 O ATOM 168 CB ASP A 9 11.113 -6.123 -10.889 1.00 20.33 C ATOM 169 CG ASP A 9 11.003 -5.985 -12.394 1.00 63.35 C ATOM 170 OD1 ASP A 9 10.160 -6.684 -12.995 1.00 13.02 O ATOM 171 OD2 ASP A 9 11.760 -5.178 -12.973 1.00 23.04 O ATOM 0 H ASP A 9 11.663 -6.701 -8.487 1.00 4.11 H new ATOM 0 HA ASP A 9 12.054 -8.049 -11.041 1.00 43.31 H new ATOM 0 HB2 ASP A 9 10.150 -6.435 -10.484 1.00 20.33 H new ATOM 0 HB3 ASP A 9 11.342 -5.150 -10.454 1.00 20.33 H new ATOM 176 N PHE A 10 14.164 -5.899 -9.790 1.00 12.03 N ATOM 177 CA PHE A 10 15.488 -5.310 -9.952 1.00 61.40 C ATOM 178 C PHE A 10 16.525 -6.384 -10.271 1.00 52.42 C ATOM 179 O PHE A 10 17.398 -6.188 -11.118 1.00 14.30 O ATOM 180 CB PHE A 10 15.893 -4.555 -8.684 1.00 72.42 C ATOM 181 CG PHE A 10 15.984 -3.068 -8.875 1.00 73.44 C ATOM 182 CD1 PHE A 10 17.085 -2.364 -8.416 1.00 15.41 C ATOM 183 CD2 PHE A 10 14.968 -2.375 -9.514 1.00 60.41 C ATOM 184 CE1 PHE A 10 17.172 -0.995 -8.591 1.00 34.25 C ATOM 185 CE2 PHE A 10 15.050 -1.007 -9.692 1.00 33.21 C ATOM 186 CZ PHE A 10 16.152 -0.316 -9.228 1.00 62.15 C ATOM 0 H PHE A 10 13.747 -5.752 -8.871 1.00 12.03 H new ATOM 0 HA PHE A 10 15.447 -4.609 -10.786 1.00 61.40 H new ATOM 0 HB2 PHE A 10 15.170 -4.769 -7.897 1.00 72.42 H new ATOM 0 HB3 PHE A 10 16.858 -4.929 -8.341 1.00 72.42 H new ATOM 0 HD1 PHE A 10 17.885 -2.890 -7.916 1.00 15.41 H new ATOM 0 HD2 PHE A 10 14.103 -2.910 -9.877 1.00 60.41 H new ATOM 0 HE1 PHE A 10 18.036 -0.458 -8.230 1.00 34.25 H new ATOM 0 HE2 PHE A 10 14.253 -0.479 -10.194 1.00 33.21 H new ATOM 0 HZ PHE A 10 16.216 0.754 -9.363 1.00 62.15 H new ATOM 196 N LEU A 11 16.423 -7.518 -9.587 1.00 51.22 N ATOM 197 CA LEU A 11 17.351 -8.623 -9.796 1.00 64.43 C ATOM 198 C LEU A 11 17.119 -9.280 -11.153 1.00 61.41 C ATOM 199 O LEU A 11 16.163 -8.954 -11.856 1.00 53.03 O ATOM 200 CB LEU A 11 17.200 -9.660 -8.682 1.00 73.40 C ATOM 201 CG LEU A 11 18.051 -9.433 -7.433 1.00 4.43 C ATOM 202 CD1 LEU A 11 17.277 -8.632 -6.398 1.00 1.54 C ATOM 203 CD2 LEU A 11 18.508 -10.762 -6.849 1.00 11.31 C ATOM 0 H LEU A 11 15.707 -7.696 -8.883 1.00 51.22 H new ATOM 0 HA LEU A 11 18.364 -8.222 -9.776 1.00 64.43 H new ATOM 0 HB2 LEU A 11 16.152 -9.692 -8.382 1.00 73.40 H new ATOM 0 HB3 LEU A 11 17.445 -10.641 -9.090 1.00 73.40 H new ATOM 0 HG LEU A 11 18.934 -8.862 -7.718 1.00 4.43 H new ATOM 0 HD11 LEU A 11 17.899 -8.480 -5.516 1.00 1.54 H new ATOM 0 HD12 LEU A 11 17.001 -7.665 -6.818 1.00 1.54 H new ATOM 0 HD13 LEU A 11 16.375 -9.176 -6.117 1.00 1.54 H new ATOM 0 HD21 LEU A 11 19.113 -10.580 -5.960 1.00 11.31 H new ATOM 0 HD22 LEU A 11 17.637 -11.360 -6.579 1.00 11.31 H new ATOM 0 HD23 LEU A 11 19.102 -11.299 -7.588 1.00 11.31 H new ATOM 215 N ARG A 12 17.999 -10.209 -11.513 1.00 72.15 N ATOM 216 CA ARG A 12 17.889 -10.913 -12.785 1.00 51.05 C ATOM 217 C ARG A 12 17.537 -12.381 -12.566 1.00 22.44 C ATOM 218 O ARG A 12 17.677 -13.205 -13.470 1.00 20.33 O ATOM 219 CB ARG A 12 19.198 -10.803 -13.568 1.00 45.25 C ATOM 220 CG ARG A 12 19.446 -9.421 -14.150 1.00 53.45 C ATOM 221 CD ARG A 12 18.683 -9.219 -15.450 1.00 53.14 C ATOM 222 NE ARG A 12 19.176 -8.068 -16.202 1.00 11.35 N ATOM 223 CZ ARG A 12 18.757 -7.753 -17.422 1.00 44.33 C ATOM 224 NH1 ARG A 12 17.843 -8.499 -18.026 1.00 54.41 N ATOM 225 NH2 ARG A 12 19.254 -6.689 -18.041 1.00 71.12 N ATOM 0 H ARG A 12 18.796 -10.491 -10.942 1.00 72.15 H new ATOM 0 HA ARG A 12 17.089 -10.448 -13.361 1.00 51.05 H new ATOM 0 HB2 ARG A 12 20.027 -11.065 -12.911 1.00 45.25 H new ATOM 0 HB3 ARG A 12 19.189 -11.533 -14.378 1.00 45.25 H new ATOM 0 HG2 ARG A 12 19.145 -8.662 -13.428 1.00 53.45 H new ATOM 0 HG3 ARG A 12 20.513 -9.286 -14.328 1.00 53.45 H new ATOM 0 HD2 ARG A 12 18.768 -10.116 -16.063 1.00 53.14 H new ATOM 0 HD3 ARG A 12 17.624 -9.082 -15.231 1.00 53.14 H new ATOM 0 HE ARG A 12 19.881 -7.473 -15.766 1.00 11.35 H new ATOM 0 HH11 ARG A 12 17.459 -9.318 -17.554 1.00 54.41 H new ATOM 0 HH12 ARG A 12 17.523 -8.254 -18.963 1.00 54.41 H new ATOM 0 HH21 ARG A 12 19.958 -6.113 -17.579 1.00 71.12 H new ATOM 0 HH22 ARG A 12 18.932 -6.447 -18.978 1.00 71.12 H new TER 239 ARG A 12