USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 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+ 172:sc= -0.819 (180deg=-0.937) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.046) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.626 0.280 -0.100 1.00 71.22 N ATOM 2 CA LYS A 1 2.305 0.199 -1.388 1.00 53.11 C ATOM 3 C LYS A 1 3.183 -1.046 -1.463 1.00 51.22 C ATOM 4 O LYS A 1 3.920 -1.241 -2.431 1.00 15.01 O ATOM 5 CB LYS A 1 3.155 1.451 -1.619 1.00 73.51 C ATOM 6 CG LYS A 1 4.127 1.742 -0.489 1.00 41.44 C ATOM 7 CD LYS A 1 3.532 2.707 0.523 1.00 65.10 C ATOM 8 CE LYS A 1 3.406 4.110 -0.051 1.00 61.32 C ATOM 9 NZ LYS A 1 4.464 5.019 0.469 1.00 11.54 N ATOM 0 H1 LYS A 1 1.144 1.198 -0.019 1.00 71.22 H new ATOM 0 H2 LYS A 1 0.927 -0.486 -0.027 1.00 71.22 H new ATOM 0 H3 LYS A 1 2.323 0.186 0.666 1.00 71.22 H new ATOM 0 HA LYS A 1 1.546 0.134 -2.168 1.00 53.11 H new ATOM 0 HB2 LYS A 1 3.714 1.334 -2.547 1.00 73.51 H new ATOM 0 HB3 LYS A 1 2.495 2.309 -1.750 1.00 73.51 H new ATOM 0 HG2 LYS A 1 4.396 0.811 0.009 1.00 41.44 H new ATOM 0 HG3 LYS A 1 5.046 2.162 -0.897 1.00 41.44 H new ATOM 0 HD2 LYS A 1 2.550 2.350 0.833 1.00 65.10 H new ATOM 0 HD3 LYS A 1 4.158 2.733 1.415 1.00 65.10 H new ATOM 0 HE2 LYS A 1 3.469 4.064 -1.138 1.00 61.32 H new ATOM 0 HE3 LYS A 1 2.425 4.516 0.195 1.00 61.32 H new ATOM 0 HZ1 LYS A 1 4.344 5.965 0.054 1.00 11.54 H new ATOM 0 HZ2 LYS A 1 4.389 5.083 1.504 1.00 11.54 H new ATOM 0 HZ3 LYS A 1 5.400 4.645 0.212 1.00 11.54 H new ATOM 23 N LEU A 2 3.099 -1.886 -0.437 1.00 43.25 N ATOM 24 CA LEU A 2 3.886 -3.114 -0.388 1.00 54.40 C ATOM 25 C LEU A 2 3.584 -4.002 -1.591 1.00 22.14 C ATOM 26 O LEU A 2 4.386 -4.860 -1.958 1.00 32.11 O ATOM 27 CB LEU A 2 3.598 -3.875 0.907 1.00 4.35 C ATOM 28 CG LEU A 2 4.772 -4.652 1.503 1.00 23.35 C ATOM 29 CD1 LEU A 2 5.126 -5.842 0.625 1.00 74.14 C ATOM 30 CD2 LEU A 2 5.979 -3.742 1.683 1.00 72.44 C ATOM 0 H LEU A 2 2.495 -1.740 0.371 1.00 43.25 H new ATOM 0 HA LEU A 2 4.941 -2.842 -0.416 1.00 54.40 H new ATOM 0 HB2 LEU A 2 3.244 -3.163 1.652 1.00 4.35 H new ATOM 0 HB3 LEU A 2 2.783 -4.574 0.721 1.00 4.35 H new ATOM 0 HG LEU A 2 4.474 -5.025 2.483 1.00 23.35 H new ATOM 0 HD11 LEU A 2 5.964 -6.383 1.065 1.00 74.14 H new ATOM 0 HD12 LEU A 2 4.265 -6.506 0.548 1.00 74.14 H new ATOM 0 HD13 LEU A 2 5.403 -5.491 -0.369 1.00 74.14 H new ATOM 0 HD21 LEU A 2 6.805 -4.313 2.108 1.00 72.44 H new ATOM 0 HD22 LEU A 2 6.277 -3.338 0.716 1.00 72.44 H new ATOM 0 HD23 LEU A 2 5.720 -2.923 2.354 1.00 72.44 H new ATOM 42 N GLY A 3 2.423 -3.788 -2.202 1.00 32.52 N ATOM 43 CA GLY A 3 2.037 -4.576 -3.358 1.00 20.10 C ATOM 44 C GLY A 3 3.004 -4.420 -4.515 1.00 22.14 C ATOM 45 O GLY A 3 2.999 -5.220 -5.450 1.00 73.43 O ATOM 0 H GLY A 3 1.743 -3.083 -1.917 1.00 32.52 H new ATOM 0 HA2 GLY A 3 1.980 -5.627 -3.075 1.00 20.10 H new ATOM 0 HA3 GLY A 3 1.039 -4.278 -3.680 1.00 20.10 H new ATOM 49 N PHE A 4 3.836 -3.386 -4.453 1.00 4.14 N ATOM 50 CA PHE A 4 4.812 -3.126 -5.505 1.00 2.24 C ATOM 51 C PHE A 4 6.061 -3.981 -5.311 1.00 43.43 C ATOM 52 O PHE A 4 6.704 -4.388 -6.279 1.00 22.30 O ATOM 53 CB PHE A 4 5.192 -1.644 -5.522 1.00 4.23 C ATOM 54 CG PHE A 4 6.666 -1.405 -5.684 1.00 43.23 C ATOM 55 CD1 PHE A 4 7.292 -1.654 -6.895 1.00 44.31 C ATOM 56 CD2 PHE A 4 7.426 -0.931 -4.627 1.00 14.12 C ATOM 57 CE1 PHE A 4 8.649 -1.435 -7.047 1.00 74.41 C ATOM 58 CE2 PHE A 4 8.782 -0.710 -4.773 1.00 23.31 C ATOM 59 CZ PHE A 4 9.394 -0.962 -5.985 1.00 42.01 C ATOM 0 H PHE A 4 3.854 -2.714 -3.686 1.00 4.14 H new ATOM 0 HA PHE A 4 4.358 -3.389 -6.461 1.00 2.24 H new ATOM 0 HB2 PHE A 4 4.660 -1.150 -6.335 1.00 4.23 H new ATOM 0 HB3 PHE A 4 4.857 -1.180 -4.594 1.00 4.23 H new ATOM 0 HD1 PHE A 4 6.714 -2.023 -7.729 1.00 44.31 H new ATOM 0 HD2 PHE A 4 6.953 -0.732 -3.677 1.00 14.12 H new ATOM 0 HE1 PHE A 4 9.126 -1.634 -7.996 1.00 74.41 H new ATOM 0 HE2 PHE A 4 9.362 -0.341 -3.940 1.00 23.31 H new ATOM 0 HZ PHE A 4 10.454 -0.789 -6.102 1.00 42.01 H new ATOM 69 N PHE A 5 6.399 -4.248 -4.054 1.00 44.32 N ATOM 70 CA PHE A 5 7.572 -5.053 -3.732 1.00 41.54 C ATOM 71 C PHE A 5 7.377 -6.500 -4.175 1.00 52.31 C ATOM 72 O PHE A 5 8.191 -7.050 -4.917 1.00 1.22 O ATOM 73 CB PHE A 5 7.856 -5.001 -2.230 1.00 13.13 C ATOM 74 CG PHE A 5 8.156 -3.619 -1.724 1.00 25.14 C ATOM 75 CD1 PHE A 5 7.148 -2.676 -1.603 1.00 63.42 C ATOM 76 CD2 PHE A 5 9.448 -3.263 -1.369 1.00 14.22 C ATOM 77 CE1 PHE A 5 7.422 -1.404 -1.137 1.00 54.04 C ATOM 78 CE2 PHE A 5 9.727 -1.992 -0.902 1.00 72.20 C ATOM 79 CZ PHE A 5 8.713 -1.061 -0.787 1.00 72.34 C ATOM 0 H PHE A 5 5.877 -3.919 -3.242 1.00 44.32 H new ATOM 0 HA PHE A 5 8.425 -4.639 -4.270 1.00 41.54 H new ATOM 0 HB2 PHE A 5 6.995 -5.397 -1.692 1.00 13.13 H new ATOM 0 HB3 PHE A 5 8.700 -5.653 -2.005 1.00 13.13 H new ATOM 0 HD1 PHE A 5 6.136 -2.938 -1.876 1.00 63.42 H new ATOM 0 HD2 PHE A 5 10.245 -3.986 -1.458 1.00 14.22 H new ATOM 0 HE1 PHE A 5 6.627 -0.679 -1.047 1.00 54.04 H new ATOM 0 HE2 PHE A 5 10.737 -1.727 -0.627 1.00 72.20 H new ATOM 0 HZ PHE A 5 8.929 -0.067 -0.424 1.00 72.34 H new ATOM 89 N LYS A 6 6.291 -7.112 -3.714 1.00 41.52 N ATOM 90 CA LYS A 6 5.986 -8.494 -4.062 1.00 20.44 C ATOM 91 C LYS A 6 5.920 -8.673 -5.575 1.00 31.31 C ATOM 92 O LYS A 6 5.934 -9.797 -6.078 1.00 31.04 O ATOM 93 CB LYS A 6 4.659 -8.920 -3.429 1.00 23.04 C ATOM 94 CG LYS A 6 4.537 -8.544 -1.962 1.00 31.40 C ATOM 95 CD LYS A 6 5.857 -8.716 -1.230 1.00 65.13 C ATOM 96 CE LYS A 6 5.642 -9.077 0.232 1.00 51.44 C ATOM 97 NZ LYS A 6 5.680 -10.549 0.451 1.00 11.12 N ATOM 0 H LYS A 6 5.607 -6.672 -3.098 1.00 41.52 H new ATOM 0 HA LYS A 6 6.786 -9.125 -3.674 1.00 20.44 H new ATOM 0 HB2 LYS A 6 3.839 -8.463 -3.982 1.00 23.04 H new ATOM 0 HB3 LYS A 6 4.548 -10.000 -3.529 1.00 23.04 H new ATOM 0 HG2 LYS A 6 4.205 -7.509 -1.877 1.00 31.40 H new ATOM 0 HG3 LYS A 6 3.775 -9.163 -1.489 1.00 31.40 H new ATOM 0 HD2 LYS A 6 6.444 -9.495 -1.715 1.00 65.13 H new ATOM 0 HD3 LYS A 6 6.434 -7.794 -1.297 1.00 65.13 H new ATOM 0 HE2 LYS A 6 6.410 -8.599 0.841 1.00 51.44 H new ATOM 0 HE3 LYS A 6 4.681 -8.685 0.565 1.00 51.44 H new ATOM 0 HZ1 LYS A 6 5.530 -10.754 1.459 1.00 11.12 H new ATOM 0 HZ2 LYS A 6 4.931 -11.003 -0.110 1.00 11.12 H new ATOM 0 HZ3 LYS A 6 6.606 -10.920 0.157 1.00 11.12 H new ATOM 111 N ARG A 7 5.849 -7.559 -6.295 1.00 43.15 N ATOM 112 CA ARG A 7 5.782 -7.593 -7.751 1.00 75.44 C ATOM 113 C ARG A 7 7.158 -7.860 -8.354 1.00 0.24 C ATOM 114 O ARG A 7 7.315 -8.738 -9.201 1.00 22.30 O ATOM 115 CB ARG A 7 5.225 -6.274 -8.289 1.00 13.22 C ATOM 116 CG ARG A 7 3.725 -6.301 -8.537 1.00 24.33 C ATOM 117 CD ARG A 7 3.342 -7.404 -9.511 1.00 30.21 C ATOM 118 NE ARG A 7 2.622 -6.884 -10.670 1.00 73.52 N ATOM 119 CZ ARG A 7 3.220 -6.331 -11.719 1.00 54.41 C ATOM 120 NH1 ARG A 7 4.541 -6.225 -11.754 1.00 72.42 N ATOM 121 NH2 ARG A 7 2.495 -5.881 -12.736 1.00 45.11 N ATOM 0 H ARG A 7 5.836 -6.621 -5.894 1.00 43.15 H new ATOM 0 HA ARG A 7 5.115 -8.406 -8.039 1.00 75.44 H new ATOM 0 HB2 ARG A 7 5.453 -5.477 -7.581 1.00 13.22 H new ATOM 0 HB3 ARG A 7 5.734 -6.028 -9.221 1.00 13.22 H new ATOM 0 HG2 ARG A 7 3.201 -6.450 -7.593 1.00 24.33 H new ATOM 0 HG3 ARG A 7 3.403 -5.337 -8.932 1.00 24.33 H new ATOM 0 HD2 ARG A 7 4.241 -7.921 -9.845 1.00 30.21 H new ATOM 0 HD3 ARG A 7 2.722 -8.140 -8.999 1.00 30.21 H new ATOM 0 HE ARG A 7 1.604 -6.949 -10.674 1.00 73.52 H new ATOM 0 HH11 ARG A 7 5.101 -6.569 -10.974 1.00 72.42 H new ATOM 0 HH12 ARG A 7 4.997 -5.800 -12.561 1.00 72.42 H new ATOM 0 HH21 ARG A 7 1.478 -5.960 -12.712 1.00 45.11 H new ATOM 0 HH22 ARG A 7 2.955 -5.456 -13.541 1.00 45.11 H new ATOM 135 N GLN A 8 8.150 -7.095 -7.910 1.00 44.00 N ATOM 136 CA GLN A 8 9.513 -7.248 -8.406 1.00 72.14 C ATOM 137 C GLN A 8 10.309 -8.204 -7.525 1.00 22.42 C ATOM 138 O GLN A 8 11.325 -8.756 -7.949 1.00 40.32 O ATOM 139 CB GLN A 8 10.212 -5.889 -8.467 1.00 0.05 C ATOM 140 CG GLN A 8 11.213 -5.769 -9.604 1.00 71.45 C ATOM 141 CD GLN A 8 10.745 -4.827 -10.696 1.00 63.33 C ATOM 142 OE1 GLN A 8 10.455 -3.658 -10.441 1.00 64.12 O ATOM 143 NE2 GLN A 8 10.670 -5.332 -11.922 1.00 74.40 N ATOM 0 H GLN A 8 8.036 -6.364 -7.208 1.00 44.00 H new ATOM 0 HA GLN A 8 9.462 -7.667 -9.411 1.00 72.14 H new ATOM 0 HB2 GLN A 8 9.460 -5.107 -8.573 1.00 0.05 H new ATOM 0 HB3 GLN A 8 10.725 -5.711 -7.522 1.00 0.05 H new ATOM 0 HG2 GLN A 8 12.166 -5.416 -9.209 1.00 71.45 H new ATOM 0 HG3 GLN A 8 11.391 -6.756 -10.032 1.00 71.45 H new ATOM 0 HE21 GLN A 8 10.920 -6.307 -12.088 1.00 74.40 H new ATOM 0 HE22 GLN A 8 10.362 -4.745 -12.697 1.00 74.40 H new ATOM 152 N TYR A 9 9.842 -8.396 -6.296 1.00 71.22 N ATOM 153 CA TYR A 9 10.512 -9.284 -5.354 1.00 2.25 C ATOM 154 C TYR A 9 10.162 -10.742 -5.634 1.00 55.23 C ATOM 155 O TYR A 9 11.032 -11.612 -5.641 1.00 60.43 O ATOM 156 CB TYR A 9 10.127 -8.922 -3.918 1.00 71.30 C ATOM 157 CG TYR A 9 10.932 -7.778 -3.345 1.00 24.33 C ATOM 158 CD1 TYR A 9 10.707 -6.470 -3.755 1.00 60.13 C ATOM 159 CD2 TYR A 9 11.919 -8.005 -2.393 1.00 62.55 C ATOM 160 CE1 TYR A 9 11.441 -5.422 -3.235 1.00 11.41 C ATOM 161 CE2 TYR A 9 12.657 -6.963 -1.867 1.00 32.15 C ATOM 162 CZ TYR A 9 12.414 -5.673 -2.290 1.00 62.25 C ATOM 163 OH TYR A 9 13.148 -4.632 -1.769 1.00 72.30 O ATOM 0 H TYR A 9 9.002 -7.948 -5.929 1.00 71.22 H new ATOM 0 HA TYR A 9 11.588 -9.158 -5.478 1.00 2.25 H new ATOM 0 HB2 TYR A 9 9.069 -8.661 -3.889 1.00 71.30 H new ATOM 0 HB3 TYR A 9 10.256 -9.799 -3.284 1.00 71.30 H new ATOM 0 HD1 TYR A 9 9.945 -6.269 -4.493 1.00 60.13 H new ATOM 0 HD2 TYR A 9 12.112 -9.014 -2.059 1.00 62.55 H new ATOM 0 HE1 TYR A 9 11.254 -4.411 -3.567 1.00 11.41 H new ATOM 0 HE2 TYR A 9 13.420 -7.157 -1.128 1.00 32.15 H new ATOM 0 HH TYR A 9 13.790 -4.979 -1.115 1.00 72.30 H new ATOM 173 N LYS A 10 8.879 -11.001 -5.866 1.00 41.33 N ATOM 174 CA LYS A 10 8.410 -12.352 -6.150 1.00 40.21 C ATOM 175 C LYS A 10 9.011 -12.874 -7.451 1.00 71.41 C ATOM 176 O LYS A 10 9.290 -14.066 -7.582 1.00 73.34 O ATOM 177 CB LYS A 10 6.882 -12.376 -6.236 1.00 2.13 C ATOM 178 CG LYS A 10 6.307 -13.765 -6.450 1.00 31.23 C ATOM 179 CD LYS A 10 6.834 -14.752 -5.421 1.00 50.41 C ATOM 180 CE LYS A 10 6.233 -16.135 -5.616 1.00 74.03 C ATOM 181 NZ LYS A 10 7.204 -17.080 -6.233 1.00 62.11 N ATOM 0 H LYS A 10 8.145 -10.292 -5.863 1.00 41.33 H new ATOM 0 HA LYS A 10 8.732 -13.001 -5.335 1.00 40.21 H new ATOM 0 HB2 LYS A 10 6.468 -11.958 -5.318 1.00 2.13 H new ATOM 0 HB3 LYS A 10 6.562 -11.730 -7.053 1.00 2.13 H new ATOM 0 HG2 LYS A 10 5.219 -13.723 -6.391 1.00 31.23 H new ATOM 0 HG3 LYS A 10 6.558 -14.113 -7.452 1.00 31.23 H new ATOM 0 HD2 LYS A 10 7.920 -14.812 -5.496 1.00 50.41 H new ATOM 0 HD3 LYS A 10 6.603 -14.392 -4.418 1.00 50.41 H new ATOM 0 HE2 LYS A 10 5.906 -16.528 -4.653 1.00 74.03 H new ATOM 0 HE3 LYS A 10 5.348 -16.060 -6.247 1.00 74.03 H new ATOM 0 HZ1 LYS A 10 6.756 -18.011 -6.349 1.00 62.11 H new ATOM 0 HZ2 LYS A 10 7.497 -16.718 -7.163 1.00 62.11 H new ATOM 0 HZ3 LYS A 10 8.038 -17.171 -5.618 1.00 62.11 H new ATOM 195 N ASP A 11 9.209 -11.975 -8.409 1.00 31.41 N ATOM 196 CA ASP A 11 9.779 -12.346 -9.699 1.00 4.41 C ATOM 197 C ASP A 11 11.248 -12.733 -9.553 1.00 34.24 C ATOM 198 O ASP A 11 11.709 -13.698 -10.163 1.00 14.55 O ATOM 199 CB ASP A 11 9.640 -11.191 -10.692 1.00 64.03 C ATOM 200 CG ASP A 11 8.247 -11.101 -11.284 1.00 4.33 C ATOM 201 OD1 ASP A 11 7.273 -11.078 -10.504 1.00 34.11 O ATOM 202 OD2 ASP A 11 8.132 -11.053 -12.527 1.00 30.45 O ATOM 0 H ASP A 11 8.983 -10.985 -8.317 1.00 31.41 H new ATOM 0 HA ASP A 11 9.230 -13.209 -10.077 1.00 4.41 H new ATOM 0 HB2 ASP A 11 9.880 -10.253 -10.190 1.00 64.03 H new ATOM 0 HB3 ASP A 11 10.366 -11.317 -11.495 1.00 64.03 H new ATOM 207 N MET A 12 11.977 -11.974 -8.741 1.00 34.40 N ATOM 208 CA MET A 12 13.393 -12.239 -8.515 1.00 32.11 C ATOM 209 C MET A 12 13.583 -13.490 -7.663 1.00 72.11 C ATOM 210 O MET A 12 14.507 -14.271 -7.889 1.00 32.14 O ATOM 211 CB MET A 12 14.056 -11.039 -7.835 1.00 74.50 C ATOM 212 CG MET A 12 15.312 -10.558 -8.542 1.00 52.33 C ATOM 213 SD MET A 12 15.152 -8.876 -9.173 1.00 62.13 S ATOM 214 CE MET A 12 14.900 -9.192 -10.918 1.00 41.22 C ATOM 0 H MET A 12 11.611 -11.171 -8.229 1.00 34.40 H new ATOM 0 HA MET A 12 13.865 -12.405 -9.483 1.00 32.11 H new ATOM 0 HB2 MET A 12 13.340 -10.219 -7.785 1.00 74.50 H new ATOM 0 HB3 MET A 12 14.306 -11.306 -6.808 1.00 74.50 H new ATOM 0 HG2 MET A 12 16.154 -10.604 -7.851 1.00 52.33 H new ATOM 0 HG3 MET A 12 15.540 -11.232 -9.368 1.00 52.33 H new ATOM 0 HE1 MET A 12 14.784 -8.246 -11.446 1.00 41.22 H new ATOM 0 HE2 MET A 12 15.760 -9.728 -11.319 1.00 41.22 H new ATOM 0 HE3 MET A 12 14.002 -9.795 -11.053 1.00 41.22 H new ATOM 224 N MET A 13 12.703 -13.673 -6.684 1.00 71.42 N ATOM 225 CA MET A 13 12.774 -14.831 -5.800 1.00 4.44 C ATOM 226 C MET A 13 12.558 -16.124 -6.578 1.00 62.33 C ATOM 227 O MET A 13 13.096 -17.172 -6.220 1.00 74.35 O ATOM 228 CB MET A 13 11.733 -14.712 -4.685 1.00 61.50 C ATOM 229 CG MET A 13 11.781 -15.856 -3.685 1.00 73.42 C ATOM 230 SD MET A 13 10.277 -15.979 -2.697 1.00 42.44 S ATOM 231 CE MET A 13 10.882 -16.877 -1.270 1.00 53.54 C ATOM 0 H MET A 13 11.933 -13.035 -6.483 1.00 71.42 H new ATOM 0 HA MET A 13 13.769 -14.858 -5.357 1.00 4.44 H new ATOM 0 HB2 MET A 13 11.885 -13.771 -4.156 1.00 61.50 H new ATOM 0 HB3 MET A 13 10.739 -14.671 -5.130 1.00 61.50 H new ATOM 0 HG2 MET A 13 11.938 -16.793 -4.219 1.00 73.42 H new ATOM 0 HG3 MET A 13 12.636 -15.719 -3.023 1.00 73.42 H new ATOM 0 HE1 MET A 13 10.066 -17.032 -0.564 1.00 53.54 H new ATOM 0 HE2 MET A 13 11.275 -17.843 -1.588 1.00 53.54 H new ATOM 0 HE3 MET A 13 11.674 -16.304 -0.788 1.00 53.54 H new