USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 72:sc= 0.13 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.018 0.194 -2.456 1.00 43.02 N ATOM 19 CA LYS A 2 -0.929 0.652 -3.498 1.00 24.01 C ATOM 20 C LYS A 2 -2.378 0.563 -3.031 1.00 21.24 C ATOM 21 O LYS A 2 -2.955 -0.523 -2.964 1.00 41.40 O ATOM 22 CB LYS A 2 -0.741 -0.179 -4.770 1.00 42.41 C ATOM 23 CG LYS A 2 0.462 0.241 -5.598 1.00 13.34 C ATOM 24 CD LYS A 2 0.071 0.540 -7.036 1.00 42.34 C ATOM 25 CE LYS A 2 -0.060 -0.736 -7.855 1.00 74.33 C ATOM 26 NZ LYS A 2 1.262 -1.221 -8.339 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.698 1.695 -3.715 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.635 -1.229 -4.496 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.639 -0.099 -5.382 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.921 1.124 -5.153 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.211 -0.550 -5.581 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.874 1.082 -7.052 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.819 1.190 -7.490 1.00 42.34 H new ATOM 0 HE2 LYS A 2 -0.531 -1.510 -7.249 1.00 74.33 H new ATOM 0 HE3 LYS A 2 -0.715 -0.555 -8.707 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 1.131 -2.092 -8.893 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 1.701 -0.493 -8.938 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.879 -1.418 -7.525 1.00 51.53 H new ATOM 40 N THR A 3 -2.963 1.713 -2.710 1.00 15.52 N ATOM 41 CA THR A 3 -4.345 1.766 -2.250 1.00 53.32 C ATOM 42 C THR A 3 -5.278 1.064 -3.230 1.00 71.41 C ATOM 43 O THR A 3 -6.327 0.549 -2.842 1.00 32.43 O ATOM 44 CB THR A 3 -4.819 3.219 -2.058 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.750 4.126 -2.352 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.306 3.446 -0.635 1.00 15.42 C ATOM 0 H THR A 3 -2.501 2.621 -2.760 1.00 15.52 H new ATOM 0 HA THR A 3 -4.378 1.252 -1.289 1.00 53.32 H new ATOM 0 HB THR A 3 -5.648 3.401 -2.742 1.00 3.35 H new ATOM 0 HG1 THR A 3 -3.589 4.139 -3.319 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.636 4.479 -0.524 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.138 2.775 -0.424 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.493 3.247 0.064 1.00 15.42 H new ATOM 54 N ILE A 4 -4.890 1.047 -4.500 1.00 72.43 N ATOM 55 CA ILE A 4 -5.691 0.406 -5.535 1.00 30.21 C ATOM 56 C ILE A 4 -5.856 -1.084 -5.259 1.00 53.51 C ATOM 57 O ILE A 4 -6.830 -1.703 -5.691 1.00 24.42 O ATOM 58 CB ILE A 4 -5.064 0.592 -6.929 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.686 -0.071 -6.985 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.959 2.070 -7.270 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.639 -1.292 -7.878 1.00 71.24 C ATOM 0 H ILE A 4 -4.025 1.470 -4.837 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.669 0.887 -5.519 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.708 0.113 -7.667 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.956 0.657 -7.339 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.388 -0.357 -5.976 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.514 2.185 -8.258 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.954 2.516 -7.266 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.334 2.571 -6.530 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.632 -1.710 -7.870 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.345 -2.038 -7.512 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.906 -1.009 -8.896 1.00 71.24 H new ATOM 73 N LEU A 5 -4.900 -1.655 -4.535 1.00 20.13 N ATOM 74 CA LEU A 5 -4.940 -3.075 -4.198 1.00 54.31 C ATOM 75 C LEU A 5 -6.228 -3.422 -3.458 1.00 41.10 C ATOM 76 O LEU A 5 -6.876 -4.425 -3.758 1.00 54.45 O ATOM 77 CB LEU A 5 -3.728 -3.450 -3.343 1.00 10.23 C ATOM 78 CG LEU A 5 -2.358 -3.201 -3.974 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.264 -3.277 -2.920 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.097 -4.203 -5.090 1.00 23.34 C ATOM 0 H LEU A 5 -4.088 -1.158 -4.170 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.912 -3.646 -5.126 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.782 -2.892 -2.408 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.802 -4.507 -3.088 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.352 -2.199 -4.403 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.296 -3.097 -3.387 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.443 -2.522 -2.154 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.268 -4.266 -2.462 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.118 -4.012 -5.529 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.122 -5.214 -4.684 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.864 -4.101 -5.857 1.00 23.34 H new ATOM 92 N ARG A 6 -6.592 -2.587 -2.491 1.00 71.11 N ATOM 93 CA ARG A 6 -7.803 -2.806 -1.708 1.00 53.00 C ATOM 94 C ARG A 6 -9.022 -2.929 -2.617 1.00 15.40 C ATOM 95 O ARG A 6 -9.979 -3.636 -2.297 1.00 4.20 O ATOM 96 CB ARG A 6 -8.008 -1.661 -0.715 1.00 71.24 C ATOM 97 CG ARG A 6 -6.768 -1.336 0.104 1.00 71.42 C ATOM 98 CD ARG A 6 -7.113 -0.508 1.332 1.00 1.32 C ATOM 99 NE ARG A 6 -5.993 -0.417 2.264 1.00 13.11 N ATOM 100 CZ ARG A 6 -5.640 -1.398 3.086 1.00 74.41 C ATOM 101 NH1 ARG A 6 -6.316 -2.539 3.091 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -4.608 -1.241 3.905 1.00 75.54 N ATOM 0 H ARG A 6 -6.066 -1.753 -2.230 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.686 -3.739 -1.157 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -8.317 -0.769 -1.260 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -8.823 -1.919 -0.038 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -6.282 -2.261 0.413 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.054 -0.792 -0.515 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -7.409 0.494 1.022 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.971 -0.951 1.838 1.00 1.32 H new ATOM 0 HE ARG A 6 -5.452 0.448 2.285 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.109 -2.665 2.462 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -6.043 -3.291 3.724 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -4.085 -0.366 3.904 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -4.338 -1.996 4.536 1.00 75.54 H new ATOM 116 N PHE A 7 -8.982 -2.237 -3.751 1.00 62.32 N ATOM 117 CA PHE A 7 -10.083 -2.268 -4.705 1.00 71.51 C ATOM 118 C PHE A 7 -10.113 -3.594 -5.460 1.00 5.41 C ATOM 119 O PHE A 7 -11.091 -4.338 -5.393 1.00 43.40 O ATOM 120 CB PHE A 7 -9.962 -1.107 -5.695 1.00 55.54 C ATOM 121 CG PHE A 7 -10.072 0.244 -5.051 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.002 0.787 -4.358 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.248 0.973 -5.138 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.102 2.030 -3.762 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.354 2.218 -4.544 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.279 2.747 -3.857 1.00 22.42 C ATOM 0 H PHE A 7 -8.198 -1.648 -4.031 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.015 -2.166 -4.148 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -9.004 -1.178 -6.210 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.740 -1.204 -6.453 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.079 0.232 -4.283 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.091 0.564 -5.676 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.261 2.440 -3.223 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.276 2.775 -4.617 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.358 3.720 -3.395 1.00 22.42 H new ATOM 136 N VAL A 8 -9.033 -3.884 -6.178 1.00 53.12 N ATOM 137 CA VAL A 8 -8.933 -5.119 -6.945 1.00 31.45 C ATOM 138 C VAL A 8 -9.104 -6.339 -6.047 1.00 55.51 C ATOM 139 O VAL A 8 -9.586 -7.383 -6.486 1.00 51.14 O ATOM 140 CB VAL A 8 -7.580 -5.219 -7.674 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.447 -5.408 -6.678 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.604 -6.353 -8.688 1.00 55.23 C ATOM 0 H VAL A 8 -8.214 -3.279 -6.244 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.735 -5.099 -7.683 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.407 -4.286 -8.210 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.500 -5.476 -7.213 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.417 -4.559 -5.995 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.610 -6.324 -6.111 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.640 -6.409 -9.194 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.801 -7.295 -8.176 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.389 -6.168 -9.422 1.00 55.23 H new ATOM 152 N ALA A 9 -8.708 -6.199 -4.786 1.00 65.43 N ATOM 153 CA ALA A 9 -8.820 -7.289 -3.824 1.00 41.13 C ATOM 154 C ALA A 9 -10.260 -7.779 -3.716 1.00 25.11 C ATOM 155 O ALA A 9 -10.511 -8.921 -3.333 1.00 71.55 O ATOM 156 CB ALA A 9 -8.307 -6.846 -2.463 1.00 42.33 C ATOM 0 H ALA A 9 -8.307 -5.341 -4.407 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.207 -8.118 -4.178 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.397 -7.670 -1.755 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.261 -6.552 -2.547 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.895 -5.999 -2.111 1.00 42.33 H new ATOM 162 N GLY A 10 -11.204 -6.907 -4.055 1.00 61.41 N ATOM 163 CA GLY A 10 -12.608 -7.269 -3.987 1.00 25.11 C ATOM 164 C GLY A 10 -13.095 -7.939 -5.256 1.00 3.31 C ATOM 165 O GLY A 10 -13.979 -8.795 -5.215 1.00 52.42 O ATOM 0 H GLY A 10 -11.022 -5.956 -4.376 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.767 -7.939 -3.142 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.202 -6.374 -3.801 1.00 25.11 H new ATOM 169 N TYR A 11 -12.519 -7.550 -6.388 1.00 42.22 N ATOM 170 CA TYR A 11 -12.903 -8.115 -7.676 1.00 72.35 C ATOM 171 C TYR A 11 -12.770 -9.636 -7.665 1.00 14.31 C ATOM 172 O TYR A 11 -13.664 -10.351 -8.118 1.00 43.11 O ATOM 173 CB TYR A 11 -12.041 -7.525 -8.793 1.00 61.03 C ATOM 174 CG TYR A 11 -12.316 -8.129 -10.152 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.617 -8.334 -10.593 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.273 -8.492 -10.997 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.872 -8.886 -11.834 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.519 -9.042 -12.240 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.820 -9.238 -12.653 1.00 64.34 C ATOM 180 OH TYR A 11 -13.070 -9.786 -13.891 1.00 61.13 O ATOM 0 H TYR A 11 -11.784 -6.845 -6.440 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.947 -7.861 -7.859 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.210 -6.449 -8.842 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -10.990 -7.671 -8.545 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.443 -8.057 -9.955 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.253 -8.341 -10.676 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.890 -9.041 -12.161 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.697 -9.317 -12.885 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.221 -9.976 -14.342 1.00 61.13 H new ATOM 190 N ASP A 12 -11.649 -10.120 -7.142 1.00 65.02 N ATOM 191 CA ASP A 12 -11.398 -11.555 -7.069 1.00 75.54 C ATOM 192 C ASP A 12 -12.518 -12.265 -6.315 1.00 41.32 C ATOM 193 O ASP A 12 -12.819 -13.429 -6.582 1.00 63.40 O ATOM 194 CB ASP A 12 -10.057 -11.826 -6.387 1.00 50.20 C ATOM 195 CG ASP A 12 -9.483 -13.180 -6.752 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.525 -13.540 -7.948 1.00 0.04 O ATOM 197 OD2 ASP A 12 -8.993 -13.882 -5.843 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.900 -9.541 -6.763 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.365 -11.945 -8.086 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.347 -11.047 -6.666 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.185 -11.769 -5.306 1.00 50.20 H new ATOM 202 N ILE A 13 -13.131 -11.557 -5.372 1.00 22.04 N ATOM 203 CA ILE A 13 -14.218 -12.120 -4.580 1.00 12.43 C ATOM 204 C ILE A 13 -15.555 -11.969 -5.295 1.00 51.45 C ATOM 205 O ILE A 13 -16.453 -12.795 -5.136 1.00 22.14 O ATOM 206 CB ILE A 13 -14.310 -11.450 -3.195 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.933 -11.409 -2.531 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.307 -12.189 -2.316 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.312 -12.776 -2.342 1.00 32.12 C ATOM 0 H ILE A 13 -12.894 -10.593 -5.138 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.997 -13.179 -4.449 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.659 -10.426 -3.325 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.265 -10.796 -3.136 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -13.021 -10.922 -1.560 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.361 -11.705 -1.341 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.290 -12.170 -2.786 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.985 -13.223 -2.190 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.337 -12.670 -1.866 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.959 -13.386 -1.712 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -12.191 -13.258 -3.312 1.00 32.12 H new ATOM 221 N ALA A 14 -15.680 -10.909 -6.087 1.00 52.22 N ATOM 222 CA ALA A 14 -16.907 -10.652 -6.831 1.00 55.53 C ATOM 223 C ALA A 14 -17.042 -11.605 -8.013 1.00 42.14 C ATOM 224 O ALA A 14 -18.150 -11.911 -8.452 1.00 70.44 O ATOM 225 CB ALA A 14 -16.941 -9.207 -7.310 1.00 43.50 C ATOM 0 H ALA A 14 -14.947 -10.215 -6.230 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.751 -10.822 -6.162 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.863 -9.029 -7.864 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.899 -8.538 -6.451 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.086 -9.018 -7.959 1.00 43.50 H new ATOM 231 N SER A 15 -15.908 -12.072 -8.524 1.00 12.33 N ATOM 232 CA SER A 15 -15.900 -12.988 -9.659 1.00 20.03 C ATOM 233 C SER A 15 -16.573 -14.307 -9.295 1.00 21.21 C ATOM 234 O SER A 15 -17.173 -14.966 -10.146 1.00 23.43 O ATOM 235 CB SER A 15 -14.465 -13.245 -10.123 1.00 21.01 C ATOM 236 OG SER A 15 -14.368 -14.473 -10.825 1.00 30.13 O ATOM 0 H SER A 15 -14.982 -11.831 -8.170 1.00 12.33 H new ATOM 0 HA SER A 15 -16.460 -12.526 -10.472 1.00 20.03 H new ATOM 0 HB2 SER A 15 -14.135 -12.428 -10.765 1.00 21.01 H new ATOM 0 HB3 SER A 15 -13.798 -13.262 -9.261 1.00 21.01 H new ATOM 0 HG SER A 15 -13.442 -14.613 -11.112 1.00 30.13 H new