USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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+ 174:sc= -0.455 (180deg=-0.602) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 166:sc=-0.00104 (180deg=-0.0723) USER MOD Single : A 8 GLN : amide:sc= -0.0788 X(o=-0.079,f=-0.086) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 162:sc= -0.0187 (180deg=-0.301) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.324 -0.003 -0.058 1.00 41.04 N ATOM 2 CA LYS A 1 2.199 0.104 -1.220 1.00 25.25 C ATOM 3 C LYS A 1 3.125 -1.105 -1.316 1.00 72.02 C ATOM 4 O LYS A 1 3.837 -1.277 -2.306 1.00 50.15 O ATOM 5 CB LYS A 1 3.028 1.388 -1.143 1.00 54.53 C ATOM 6 CG LYS A 1 3.594 1.666 0.238 1.00 24.33 C ATOM 7 CD LYS A 1 4.945 2.357 0.158 1.00 10.34 C ATOM 8 CE LYS A 1 4.802 3.812 -0.264 1.00 24.51 C ATOM 9 NZ LYS A 1 5.798 4.187 -1.306 1.00 72.40 N ATOM 0 H1 LYS A 1 0.775 0.874 0.045 1.00 41.04 H new ATOM 0 H2 LYS A 1 0.674 -0.805 -0.185 1.00 41.04 H new ATOM 0 H3 LYS A 1 1.898 -0.155 0.796 1.00 41.04 H new ATOM 0 HA LYS A 1 1.574 0.134 -2.113 1.00 25.25 H new ATOM 0 HB2 LYS A 1 3.849 1.323 -1.857 1.00 54.53 H new ATOM 0 HB3 LYS A 1 2.407 2.230 -1.448 1.00 54.53 H new ATOM 0 HG2 LYS A 1 2.898 2.290 0.799 1.00 24.33 H new ATOM 0 HG3 LYS A 1 3.695 0.729 0.786 1.00 24.33 H new ATOM 0 HD2 LYS A 1 5.440 2.305 1.128 1.00 10.34 H new ATOM 0 HD3 LYS A 1 5.582 1.832 -0.553 1.00 10.34 H new ATOM 0 HE2 LYS A 1 3.795 3.982 -0.646 1.00 24.51 H new ATOM 0 HE3 LYS A 1 4.926 4.457 0.606 1.00 24.51 H new ATOM 0 HZ1 LYS A 1 5.668 5.185 -1.567 1.00 72.40 H new ATOM 0 HZ2 LYS A 1 6.759 4.049 -0.933 1.00 72.40 H new ATOM 0 HZ3 LYS A 1 5.663 3.589 -2.146 1.00 72.40 H new ATOM 23 N LEU A 2 3.109 -1.941 -0.284 1.00 13.43 N ATOM 24 CA LEU A 2 3.946 -3.135 -0.253 1.00 34.10 C ATOM 25 C LEU A 2 3.644 -4.042 -1.442 1.00 2.20 C ATOM 26 O LEU A 2 4.456 -4.889 -1.811 1.00 20.41 O ATOM 27 CB LEU A 2 3.729 -3.900 1.054 1.00 42.10 C ATOM 28 CG LEU A 2 4.982 -4.490 1.702 1.00 44.21 C ATOM 29 CD1 LEU A 2 5.798 -5.265 0.679 1.00 74.42 C ATOM 30 CD2 LEU A 2 5.824 -3.391 2.334 1.00 14.52 C ATOM 0 H LEU A 2 2.525 -1.814 0.543 1.00 13.43 H new ATOM 0 HA LEU A 2 4.988 -2.820 -0.314 1.00 34.10 H new ATOM 0 HB2 LEU A 2 3.256 -3.229 1.770 1.00 42.10 H new ATOM 0 HB3 LEU A 2 3.026 -4.711 0.865 1.00 42.10 H new ATOM 0 HG LEU A 2 4.671 -5.179 2.487 1.00 44.21 H new ATOM 0 HD11 LEU A 2 6.686 -5.677 1.159 1.00 74.42 H new ATOM 0 HD12 LEU A 2 5.195 -6.077 0.272 1.00 74.42 H new ATOM 0 HD13 LEU A 2 6.099 -4.597 -0.128 1.00 74.42 H new ATOM 0 HD21 LEU A 2 6.711 -3.829 2.790 1.00 14.52 H new ATOM 0 HD22 LEU A 2 6.125 -2.677 1.567 1.00 14.52 H new ATOM 0 HD23 LEU A 2 5.239 -2.878 3.098 1.00 14.52 H new ATOM 42 N GLY A 3 2.471 -3.855 -2.040 1.00 20.54 N ATOM 43 CA GLY A 3 2.084 -4.662 -3.182 1.00 61.40 C ATOM 44 C GLY A 3 3.038 -4.509 -4.350 1.00 24.42 C ATOM 45 O GLY A 3 3.034 -5.322 -5.275 1.00 2.21 O ATOM 0 H GLY A 3 1.782 -3.159 -1.754 1.00 20.54 H new ATOM 0 HA2 GLY A 3 2.043 -5.710 -2.885 1.00 61.40 H new ATOM 0 HA3 GLY A 3 1.079 -4.381 -3.498 1.00 61.40 H new ATOM 49 N PHE A 4 3.858 -3.464 -4.309 1.00 21.20 N ATOM 50 CA PHE A 4 4.821 -3.206 -5.373 1.00 53.34 C ATOM 51 C PHE A 4 6.079 -4.049 -5.186 1.00 14.12 C ATOM 52 O PHE A 4 6.705 -4.474 -6.157 1.00 1.13 O ATOM 53 CB PHE A 4 5.189 -1.721 -5.407 1.00 52.15 C ATOM 54 CG PHE A 4 6.655 -1.471 -5.616 1.00 62.41 C ATOM 55 CD1 PHE A 4 7.249 -1.736 -6.839 1.00 63.24 C ATOM 56 CD2 PHE A 4 7.440 -0.973 -4.589 1.00 15.45 C ATOM 57 CE1 PHE A 4 8.598 -1.507 -7.035 1.00 24.51 C ATOM 58 CE2 PHE A 4 8.789 -0.741 -4.778 1.00 72.52 C ATOM 59 CZ PHE A 4 9.369 -1.010 -6.002 1.00 63.44 C ATOM 0 H PHE A 4 3.875 -2.782 -3.550 1.00 21.20 H new ATOM 0 HA PHE A 4 4.359 -3.481 -6.321 1.00 53.34 H new ATOM 0 HB2 PHE A 4 4.628 -1.234 -6.205 1.00 52.15 H new ATOM 0 HB3 PHE A 4 4.879 -1.257 -4.471 1.00 52.15 H new ATOM 0 HD1 PHE A 4 6.651 -2.126 -7.649 1.00 63.24 H new ATOM 0 HD2 PHE A 4 6.992 -0.764 -3.629 1.00 15.45 H new ATOM 0 HE1 PHE A 4 9.048 -1.716 -7.994 1.00 24.51 H new ATOM 0 HE2 PHE A 4 9.389 -0.350 -3.970 1.00 72.52 H new ATOM 0 HZ PHE A 4 10.424 -0.832 -6.151 1.00 63.44 H new ATOM 69 N PHE A 5 6.443 -4.286 -3.930 1.00 75.40 N ATOM 70 CA PHE A 5 7.626 -5.077 -3.614 1.00 22.13 C ATOM 71 C PHE A 5 7.435 -6.533 -4.029 1.00 14.04 C ATOM 72 O PHE A 5 8.236 -7.087 -4.782 1.00 12.13 O ATOM 73 CB PHE A 5 7.933 -4.998 -2.117 1.00 4.12 C ATOM 74 CG PHE A 5 8.223 -3.604 -1.637 1.00 74.22 C ATOM 75 CD1 PHE A 5 7.200 -2.680 -1.496 1.00 30.03 C ATOM 76 CD2 PHE A 5 9.517 -3.219 -1.327 1.00 53.42 C ATOM 77 CE1 PHE A 5 7.464 -1.397 -1.055 1.00 54.23 C ATOM 78 CE2 PHE A 5 9.786 -1.937 -0.886 1.00 3.31 C ATOM 79 CZ PHE A 5 8.758 -1.025 -0.749 1.00 21.02 C ATOM 0 H PHE A 5 5.936 -3.942 -3.115 1.00 75.40 H new ATOM 0 HA PHE A 5 8.467 -4.666 -4.173 1.00 22.13 H new ATOM 0 HB2 PHE A 5 7.086 -5.397 -1.559 1.00 4.12 H new ATOM 0 HB3 PHE A 5 8.789 -5.635 -1.896 1.00 4.12 H new ATOM 0 HD1 PHE A 5 6.186 -2.965 -1.733 1.00 30.03 H new ATOM 0 HD2 PHE A 5 10.325 -3.928 -1.431 1.00 53.42 H new ATOM 0 HE1 PHE A 5 6.658 -0.686 -0.950 1.00 54.23 H new ATOM 0 HE2 PHE A 5 10.799 -1.649 -0.649 1.00 3.31 H new ATOM 0 HZ PHE A 5 8.966 -0.023 -0.403 1.00 21.02 H new ATOM 89 N LYS A 6 6.367 -7.148 -3.531 1.00 51.13 N ATOM 90 CA LYS A 6 6.067 -8.539 -3.849 1.00 63.03 C ATOM 91 C LYS A 6 5.969 -8.743 -5.358 1.00 34.33 C ATOM 92 O LYS A 6 5.981 -9.875 -5.842 1.00 44.14 O ATOM 93 CB LYS A 6 4.759 -8.966 -3.179 1.00 64.54 C ATOM 94 CG LYS A 6 4.666 -8.567 -1.717 1.00 40.31 C ATOM 95 CD LYS A 6 6.004 -8.716 -1.012 1.00 14.42 C ATOM 96 CE LYS A 6 5.823 -9.063 0.458 1.00 41.00 C ATOM 97 NZ LYS A 6 5.390 -10.475 0.645 1.00 74.31 N ATOM 0 H LYS A 6 5.695 -6.704 -2.905 1.00 51.13 H new ATOM 0 HA LYS A 6 6.881 -9.157 -3.469 1.00 63.03 H new ATOM 0 HB2 LYS A 6 3.922 -8.525 -3.721 1.00 64.54 H new ATOM 0 HB3 LYS A 6 4.656 -10.048 -3.259 1.00 64.54 H new ATOM 0 HG2 LYS A 6 4.327 -7.534 -1.642 1.00 40.31 H new ATOM 0 HG3 LYS A 6 3.920 -9.184 -1.217 1.00 40.31 H new ATOM 0 HD2 LYS A 6 6.590 -9.494 -1.501 1.00 14.42 H new ATOM 0 HD3 LYS A 6 6.569 -7.788 -1.101 1.00 14.42 H new ATOM 0 HE2 LYS A 6 6.761 -8.897 0.988 1.00 41.00 H new ATOM 0 HE3 LYS A 6 5.084 -8.395 0.901 1.00 41.00 H new ATOM 0 HZ1 LYS A 6 5.505 -10.744 1.643 1.00 74.31 H new ATOM 0 HZ2 LYS A 6 4.391 -10.570 0.374 1.00 74.31 H new ATOM 0 HZ3 LYS A 6 5.972 -11.098 0.049 1.00 74.31 H new ATOM 111 N ARG A 7 5.872 -7.641 -6.094 1.00 74.44 N ATOM 112 CA ARG A 7 5.771 -7.700 -7.548 1.00 22.34 C ATOM 113 C ARG A 7 7.136 -7.964 -8.177 1.00 3.34 C ATOM 114 O ARG A 7 7.283 -8.854 -9.013 1.00 73.42 O ATOM 115 CB ARG A 7 5.190 -6.395 -8.093 1.00 53.14 C ATOM 116 CG ARG A 7 3.688 -6.446 -8.322 1.00 51.20 C ATOM 117 CD ARG A 7 3.307 -7.568 -9.275 1.00 22.11 C ATOM 118 NE ARG A 7 2.607 -7.070 -10.456 1.00 4.31 N ATOM 119 CZ ARG A 7 2.121 -7.857 -11.409 1.00 21.12 C ATOM 120 NH1 ARG A 7 2.258 -9.173 -11.320 1.00 14.11 N ATOM 121 NH2 ARG A 7 1.496 -7.328 -12.453 1.00 64.53 N ATOM 0 H ARG A 7 5.861 -6.697 -5.708 1.00 74.44 H new ATOM 0 HA ARG A 7 5.105 -8.523 -7.808 1.00 22.34 H new ATOM 0 HB2 ARG A 7 5.416 -5.588 -7.396 1.00 53.14 H new ATOM 0 HB3 ARG A 7 5.684 -6.152 -9.033 1.00 53.14 H new ATOM 0 HG2 ARG A 7 3.178 -6.588 -7.369 1.00 51.20 H new ATOM 0 HG3 ARG A 7 3.348 -5.493 -8.726 1.00 51.20 H new ATOM 0 HD2 ARG A 7 4.206 -8.101 -9.585 1.00 22.11 H new ATOM 0 HD3 ARG A 7 2.674 -8.286 -8.754 1.00 22.11 H new ATOM 0 HE ARG A 7 2.485 -6.062 -10.554 1.00 4.31 H new ATOM 0 HH11 ARG A 7 2.737 -9.583 -10.518 1.00 14.11 H new ATOM 0 HH12 ARG A 7 1.884 -9.775 -12.053 1.00 14.11 H new ATOM 0 HH21 ARG A 7 1.389 -6.316 -12.524 1.00 64.53 H new ATOM 0 HH22 ARG A 7 1.123 -7.933 -13.185 1.00 64.53 H new ATOM 135 N GLN A 8 8.131 -7.183 -7.768 1.00 50.41 N ATOM 136 CA GLN A 8 9.483 -7.331 -8.293 1.00 22.21 C ATOM 137 C GLN A 8 10.309 -8.265 -7.414 1.00 74.42 C ATOM 138 O GLN A 8 11.319 -8.816 -7.853 1.00 54.14 O ATOM 139 CB GLN A 8 10.168 -5.967 -8.391 1.00 12.32 C ATOM 140 CG GLN A 8 11.151 -5.861 -9.545 1.00 43.11 C ATOM 141 CD GLN A 8 10.466 -5.861 -10.897 1.00 41.14 C ATOM 142 OE1 GLN A 8 9.605 -5.024 -11.170 1.00 34.33 O ATOM 143 NE2 GLN A 8 10.846 -6.802 -11.754 1.00 2.31 N ATOM 0 H GLN A 8 8.026 -6.442 -7.075 1.00 50.41 H new ATOM 0 HA GLN A 8 9.412 -7.766 -9.290 1.00 22.21 H new ATOM 0 HB2 GLN A 8 9.407 -5.195 -8.501 1.00 12.32 H new ATOM 0 HB3 GLN A 8 10.694 -5.766 -7.457 1.00 12.32 H new ATOM 0 HG2 GLN A 8 11.734 -4.946 -9.438 1.00 43.11 H new ATOM 0 HG3 GLN A 8 11.852 -6.694 -9.497 1.00 43.11 H new ATOM 0 HE21 GLN A 8 11.563 -7.476 -11.486 1.00 2.31 H new ATOM 0 HE22 GLN A 8 10.420 -6.851 -12.680 1.00 2.31 H new ATOM 152 N TYR A 9 9.873 -8.439 -6.172 1.00 35.53 N ATOM 153 CA TYR A 9 10.573 -9.305 -5.230 1.00 73.11 C ATOM 154 C TYR A 9 10.234 -10.771 -5.483 1.00 23.14 C ATOM 155 O TYR A 9 11.116 -11.631 -5.500 1.00 12.43 O ATOM 156 CB TYR A 9 10.212 -8.927 -3.792 1.00 62.25 C ATOM 157 CG TYR A 9 11.014 -7.764 -3.253 1.00 30.42 C ATOM 158 CD1 TYR A 9 10.768 -6.466 -3.682 1.00 71.31 C ATOM 159 CD2 TYR A 9 12.017 -7.964 -2.312 1.00 63.34 C ATOM 160 CE1 TYR A 9 11.499 -5.401 -3.192 1.00 74.32 C ATOM 161 CE2 TYR A 9 12.752 -6.905 -1.816 1.00 1.02 C ATOM 162 CZ TYR A 9 12.489 -5.626 -2.259 1.00 44.42 C ATOM 163 OH TYR A 9 13.219 -4.567 -1.768 1.00 34.13 O ATOM 0 H TYR A 9 9.038 -7.992 -5.793 1.00 35.53 H new ATOM 0 HA TYR A 9 11.644 -9.168 -5.376 1.00 73.11 H new ATOM 0 HB2 TYR A 9 9.152 -8.679 -3.746 1.00 62.25 H new ATOM 0 HB3 TYR A 9 10.365 -9.793 -3.148 1.00 62.25 H new ATOM 0 HD1 TYR A 9 9.992 -6.286 -4.411 1.00 71.31 H new ATOM 0 HD2 TYR A 9 12.225 -8.964 -1.963 1.00 63.34 H new ATOM 0 HE1 TYR A 9 11.296 -4.398 -3.538 1.00 74.32 H new ATOM 0 HE2 TYR A 9 13.528 -7.078 -1.085 1.00 1.02 H new ATOM 0 HH TYR A 9 13.876 -4.895 -1.119 1.00 34.13 H new ATOM 173 N LYS A 10 8.950 -11.050 -5.679 1.00 41.42 N ATOM 174 CA LYS A 10 8.492 -12.410 -5.933 1.00 71.32 C ATOM 175 C LYS A 10 9.072 -12.945 -7.239 1.00 11.03 C ATOM 176 O LYS A 10 9.364 -14.135 -7.358 1.00 75.10 O ATOM 177 CB LYS A 10 6.963 -12.454 -5.986 1.00 61.12 C ATOM 178 CG LYS A 10 6.402 -13.848 -6.209 1.00 11.14 C ATOM 179 CD LYS A 10 6.267 -14.165 -7.688 1.00 65.34 C ATOM 180 CE LYS A 10 4.837 -14.533 -8.052 1.00 11.40 C ATOM 181 NZ LYS A 10 4.775 -15.377 -9.277 1.00 23.10 N ATOM 0 H LYS A 10 8.207 -10.351 -5.667 1.00 41.42 H new ATOM 0 HA LYS A 10 8.840 -13.042 -5.116 1.00 71.32 H new ATOM 0 HB2 LYS A 10 6.564 -12.056 -5.053 1.00 61.12 H new ATOM 0 HB3 LYS A 10 6.617 -11.800 -6.786 1.00 61.12 H new ATOM 0 HG2 LYS A 10 7.054 -14.583 -5.737 1.00 11.14 H new ATOM 0 HG3 LYS A 10 5.427 -13.930 -5.728 1.00 11.14 H new ATOM 0 HD2 LYS A 10 6.583 -13.303 -8.276 1.00 65.34 H new ATOM 0 HD3 LYS A 10 6.933 -14.988 -7.947 1.00 65.34 H new ATOM 0 HE2 LYS A 10 4.377 -15.066 -7.220 1.00 11.40 H new ATOM 0 HE3 LYS A 10 4.257 -13.624 -8.208 1.00 11.40 H new ATOM 0 HZ1 LYS A 10 3.783 -15.606 -9.491 1.00 23.10 H new ATOM 0 HZ2 LYS A 10 5.191 -14.859 -10.077 1.00 23.10 H new ATOM 0 HZ3 LYS A 10 5.307 -16.257 -9.120 1.00 23.10 H new ATOM 195 N ASP A 11 9.238 -12.058 -8.214 1.00 33.31 N ATOM 196 CA ASP A 11 9.786 -12.441 -9.510 1.00 54.11 C ATOM 197 C ASP A 11 11.262 -12.806 -9.390 1.00 32.23 C ATOM 198 O ASP A 11 11.723 -13.773 -9.996 1.00 4.42 O ATOM 199 CB ASP A 11 9.609 -11.304 -10.518 1.00 3.11 C ATOM 200 CG ASP A 11 8.193 -11.219 -11.053 1.00 3.11 C ATOM 201 OD1 ASP A 11 7.353 -12.044 -10.639 1.00 73.34 O ATOM 202 OD2 ASP A 11 7.926 -10.327 -11.886 1.00 30.31 O ATOM 0 H ASP A 11 9.001 -11.069 -8.132 1.00 33.31 H new ATOM 0 HA ASP A 11 9.242 -13.317 -9.863 1.00 54.11 H new ATOM 0 HB2 ASP A 11 9.873 -10.358 -10.044 1.00 3.11 H new ATOM 0 HB3 ASP A 11 10.300 -11.448 -11.349 1.00 3.11 H new ATOM 207 N MET A 12 11.997 -12.026 -8.604 1.00 40.14 N ATOM 208 CA MET A 12 13.421 -12.268 -8.405 1.00 2.12 C ATOM 209 C MET A 12 13.647 -13.501 -7.535 1.00 14.50 C ATOM 210 O MET A 12 14.572 -14.277 -7.770 1.00 41.35 O ATOM 211 CB MET A 12 14.082 -11.047 -7.761 1.00 65.54 C ATOM 212 CG MET A 12 15.314 -10.559 -8.508 1.00 35.35 C ATOM 213 SD MET A 12 15.111 -8.894 -9.168 1.00 14.34 S ATOM 214 CE MET A 12 15.893 -9.067 -10.769 1.00 41.44 C ATOM 0 H MET A 12 11.630 -11.222 -8.095 1.00 40.14 H new ATOM 0 HA MET A 12 13.874 -12.446 -9.380 1.00 2.12 H new ATOM 0 HB2 MET A 12 13.355 -10.237 -7.707 1.00 65.54 H new ATOM 0 HB3 MET A 12 14.362 -11.293 -6.737 1.00 65.54 H new ATOM 0 HG2 MET A 12 16.172 -10.577 -7.836 1.00 35.35 H new ATOM 0 HG3 MET A 12 15.534 -11.245 -9.326 1.00 35.35 H new ATOM 0 HE1 MET A 12 15.848 -8.117 -11.301 1.00 41.44 H new ATOM 0 HE2 MET A 12 16.935 -9.359 -10.635 1.00 41.44 H new ATOM 0 HE3 MET A 12 15.373 -9.831 -11.347 1.00 41.44 H new ATOM 224 N MET A 13 12.795 -13.673 -6.529 1.00 70.55 N ATOM 225 CA MET A 13 12.902 -14.813 -5.625 1.00 53.25 C ATOM 226 C MET A 13 12.686 -16.124 -6.375 1.00 51.31 C ATOM 227 O MET A 13 13.234 -17.161 -6.001 1.00 54.22 O ATOM 228 CB MET A 13 11.884 -14.687 -4.490 1.00 71.52 C ATOM 229 CG MET A 13 11.967 -15.813 -3.472 1.00 65.21 C ATOM 230 SD MET A 13 10.486 -15.938 -2.451 1.00 45.32 S ATOM 231 CE MET A 13 9.323 -16.629 -3.625 1.00 3.21 C ATOM 0 H MET A 13 12.024 -13.039 -6.319 1.00 70.55 H new ATOM 0 HA MET A 13 13.907 -14.818 -5.203 1.00 53.25 H new ATOM 0 HB2 MET A 13 12.036 -13.735 -3.980 1.00 71.52 H new ATOM 0 HB3 MET A 13 10.880 -14.665 -4.914 1.00 71.52 H new ATOM 0 HG2 MET A 13 12.125 -16.757 -3.993 1.00 65.21 H new ATOM 0 HG3 MET A 13 12.834 -15.654 -2.830 1.00 65.21 H new ATOM 0 HE1 MET A 13 8.477 -17.059 -3.089 1.00 3.21 H new ATOM 0 HE2 MET A 13 8.969 -15.843 -4.292 1.00 3.21 H new ATOM 0 HE3 MET A 13 9.815 -17.406 -4.210 1.00 3.21 H new