USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 77 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.623 1.231 1.569 1.00 0.19 N ATOM 60 CA LEU A 5 8.534 0.571 2.538 1.00 0.20 C ATOM 61 C LEU A 5 9.446 -0.393 1.782 1.00 0.19 C ATOM 62 O LEU A 5 10.652 -0.354 1.922 1.00 0.27 O ATOM 63 CB LEU A 5 7.707 -0.191 3.575 1.00 0.27 C ATOM 64 CG LEU A 5 7.155 0.793 4.613 1.00 0.36 C ATOM 65 CD1 LEU A 5 5.834 1.396 4.123 1.00 0.44 C ATOM 66 CD2 LEU A 5 6.918 0.054 5.929 1.00 0.51 C ATOM 0 HA LEU A 5 9.141 1.317 3.050 1.00 0.20 H new ATOM 0 HB2 LEU A 5 6.888 -0.718 3.086 1.00 0.27 H new ATOM 0 HB3 LEU A 5 8.324 -0.945 4.065 1.00 0.27 H new ATOM 0 HG LEU A 5 7.876 1.597 4.762 1.00 0.36 H new ATOM 0 HD11 LEU A 5 5.453 2.093 4.870 1.00 0.44 H new ATOM 0 HD12 LEU A 5 6.001 1.925 3.185 1.00 0.44 H new ATOM 0 HD13 LEU A 5 5.107 0.600 3.966 1.00 0.44 H new ATOM 0 HD21 LEU A 5 6.525 0.749 6.671 1.00 0.51 H new ATOM 0 HD22 LEU A 5 6.200 -0.751 5.770 1.00 0.51 H new ATOM 0 HD23 LEU A 5 7.859 -0.364 6.286 1.00 0.51 H new ATOM 78 N ALA A 6 8.884 -1.248 0.968 1.00 0.19 N ATOM 79 CA ALA A 6 9.730 -2.203 0.192 1.00 0.25 C ATOM 80 C ALA A 6 10.889 -1.436 -0.452 1.00 0.24 C ATOM 81 O ALA A 6 12.033 -1.836 -0.368 1.00 0.32 O ATOM 82 CB ALA A 6 8.885 -2.870 -0.897 1.00 0.31 C ATOM 0 H ALA A 6 7.880 -1.326 0.807 1.00 0.19 H new ATOM 0 HA ALA A 6 10.124 -2.970 0.858 1.00 0.25 H new ATOM 0 HB1 ALA A 6 9.504 -3.567 -1.462 1.00 0.31 H new ATOM 0 HB2 ALA A 6 8.058 -3.411 -0.436 1.00 0.31 H new ATOM 0 HB3 ALA A 6 8.490 -2.108 -1.569 1.00 0.31 H new ATOM 105 N LYS A 8 11.993 1.911 0.210 1.00 0.23 N ATOM 106 CA LYS A 8 12.791 2.582 1.281 1.00 0.25 C ATOM 107 C LYS A 8 13.523 1.541 2.138 1.00 0.27 C ATOM 108 O LYS A 8 14.683 1.702 2.468 1.00 0.33 O ATOM 109 CB LYS A 8 11.846 3.412 2.159 1.00 0.27 C ATOM 110 CG LYS A 8 11.458 4.699 1.420 1.00 0.29 C ATOM 111 CD LYS A 8 10.211 5.319 2.066 1.00 0.34 C ATOM 112 CE LYS A 8 9.852 6.621 1.342 1.00 0.38 C ATOM 113 NZ LYS A 8 8.644 7.229 1.976 1.00 0.32 N1+ ATOM 0 HA LYS A 8 13.536 3.231 0.822 1.00 0.25 H new ATOM 0 HB2 LYS A 8 10.953 2.834 2.398 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.331 3.655 3.105 1.00 0.27 H new ATOM 0 HG2 LYS A 8 12.285 5.409 1.450 1.00 0.29 H new ATOM 0 HG3 LYS A 8 11.263 4.481 0.370 1.00 0.29 H new ATOM 0 HD2 LYS A 8 9.376 4.620 2.014 1.00 0.34 H new ATOM 0 HD3 LYS A 8 10.396 5.517 3.122 1.00 0.34 H new ATOM 0 HE2 LYS A 8 10.689 7.318 1.388 1.00 0.38 H new ATOM 0 HE3 LYS A 8 9.661 6.422 0.288 1.00 0.38 H new ATOM 0 HZ1 LYS A 8 8.401 8.112 1.484 1.00 0.32 H new ATOM 0 HZ2 LYS A 8 7.846 6.565 1.910 1.00 0.32 H new ATOM 0 HZ3 LYS A 8 8.842 7.433 2.976 1.00 0.32 H new ATOM 127 N ALA A 9 12.860 0.473 2.495 1.00 0.26 N ATOM 128 CA ALA A 9 13.520 -0.575 3.328 1.00 0.28 C ATOM 129 C ALA A 9 14.574 -1.311 2.492 1.00 0.24 C ATOM 130 O ALA A 9 15.617 -1.706 2.991 1.00 0.24 O ATOM 131 CB ALA A 9 12.467 -1.573 3.823 1.00 0.32 C ATOM 0 H ALA A 9 11.890 0.281 2.246 1.00 0.26 H new ATOM 0 HA ALA A 9 14.004 -0.105 4.184 1.00 0.28 H new ATOM 0 HB1 ALA A 9 12.949 -2.338 4.431 1.00 0.32 H new ATOM 0 HB2 ALA A 9 11.722 -1.049 4.422 1.00 0.32 H new ATOM 0 HB3 ALA A 9 11.980 -2.042 2.968 1.00 0.32 H new ATOM 154 N PHE A 11 16.192 -0.010 -0.235 1.00 0.22 N ATOM 155 CA PHE A 11 17.293 0.961 -0.512 1.00 0.21 C ATOM 156 C PHE A 11 18.109 1.116 0.766 1.00 0.19 C ATOM 157 O PHE A 11 19.322 1.188 0.739 1.00 0.21 O ATOM 158 CB PHE A 11 16.665 2.294 -0.959 1.00 0.26 C ATOM 159 CG PHE A 11 17.335 3.485 -0.307 1.00 0.30 C ATOM 160 CD1 PHE A 11 18.096 4.368 -1.079 1.00 0.38 C ATOM 161 CD2 PHE A 11 17.149 3.735 1.058 1.00 0.33 C ATOM 162 CE1 PHE A 11 18.671 5.499 -0.484 1.00 0.47 C ATOM 163 CE2 PHE A 11 17.734 4.856 1.653 1.00 0.42 C ATOM 164 CZ PHE A 11 18.492 5.741 0.882 1.00 0.49 C ATOM 0 HA PHE A 11 17.954 0.617 -1.308 1.00 0.21 H new ATOM 0 HB2 PHE A 11 16.740 2.384 -2.043 1.00 0.26 H new ATOM 0 HB3 PHE A 11 15.603 2.295 -0.712 1.00 0.26 H new ATOM 0 HD1 PHE A 11 18.240 4.179 -2.132 1.00 0.38 H new ATOM 0 HD2 PHE A 11 16.552 3.060 1.653 1.00 0.33 H new ATOM 0 HE1 PHE A 11 19.253 6.185 -1.081 1.00 0.47 H new ATOM 0 HE2 PHE A 11 17.600 5.038 2.709 1.00 0.42 H new ATOM 0 HZ PHE A 11 18.939 6.611 1.340 1.00 0.49 H new ATOM 174 N ALA A 12 17.446 1.136 1.889 1.00 0.20 N ATOM 175 CA ALA A 12 18.165 1.262 3.182 1.00 0.20 C ATOM 176 C ALA A 12 19.150 0.103 3.326 1.00 0.17 C ATOM 177 O ALA A 12 20.183 0.237 3.937 1.00 0.21 O ATOM 178 CB ALA A 12 17.151 1.227 4.328 1.00 0.24 C ATOM 0 H ALA A 12 16.431 1.070 1.964 1.00 0.20 H new ATOM 0 HA ALA A 12 18.711 2.205 3.212 1.00 0.20 H new ATOM 0 HB1 ALA A 12 17.674 1.319 5.280 1.00 0.24 H new ATOM 0 HB2 ALA A 12 16.449 2.054 4.218 1.00 0.24 H new ATOM 0 HB3 ALA A 12 16.606 0.283 4.303 1.00 0.24 H new ATOM 184 N ARG A 13 18.844 -1.036 2.767 1.00 0.17 N ATOM 185 CA ARG A 13 19.780 -2.191 2.886 1.00 0.19 C ATOM 186 C ARG A 13 20.963 -2.015 1.925 1.00 0.19 C ATOM 187 O ARG A 13 22.102 -1.908 2.341 1.00 0.24 O ATOM 188 CB ARG A 13 19.034 -3.483 2.552 1.00 0.23 C ATOM 189 CG ARG A 13 18.254 -3.956 3.781 1.00 0.27 C ATOM 190 CD ARG A 13 17.102 -4.858 3.339 1.00 0.31 C ATOM 191 NE ARG A 13 15.913 -4.014 3.023 1.00 0.28 N ATOM 192 CZ ARG A 13 14.790 -4.569 2.707 1.00 0.30 C ATOM 193 NH1 ARG A 13 13.846 -4.652 3.583 1.00 0.40 N1+ ATOM 194 NH2 ARG A 13 14.609 -5.037 1.516 1.00 0.31 N ATOM 0 H ARG A 13 17.992 -1.217 2.236 1.00 0.17 H new ATOM 0 HA ARG A 13 20.160 -2.240 3.906 1.00 0.19 H new ATOM 0 HB2 ARG A 13 18.352 -3.316 1.718 1.00 0.23 H new ATOM 0 HB3 ARG A 13 19.740 -4.252 2.238 1.00 0.23 H new ATOM 0 HG2 ARG A 13 18.915 -4.498 4.458 1.00 0.27 H new ATOM 0 HG3 ARG A 13 17.868 -3.098 4.332 1.00 0.27 H new ATOM 0 HD2 ARG A 13 17.394 -5.439 2.464 1.00 0.31 H new ATOM 0 HD3 ARG A 13 16.858 -5.570 4.127 1.00 0.31 H new ATOM 0 HE ARG A 13 15.987 -2.997 3.057 1.00 0.28 H new ATOM 0 HH11 ARG A 13 13.988 -4.280 4.522 1.00 0.40 H new ATOM 0 HH12 ARG A 13 12.958 -5.090 3.336 1.00 0.40 H new ATOM 0 HH21 ARG A 13 15.354 -4.969 0.823 1.00 0.31 H new ATOM 0 HH22 ARG A 13 13.721 -5.475 1.269 1.00 0.31 H new ATOM 225 N LEU A 15 21.960 0.535 0.158 1.00 0.20 N ATOM 226 CA LEU A 15 22.721 1.791 0.386 1.00 0.25 C ATOM 227 C LEU A 15 23.374 1.775 1.773 1.00 0.26 C ATOM 228 O LEU A 15 24.437 2.334 1.963 1.00 0.31 O ATOM 229 CB LEU A 15 21.776 2.988 0.209 1.00 0.27 C ATOM 230 CG LEU A 15 21.578 3.254 -1.292 1.00 0.30 C ATOM 231 CD1 LEU A 15 20.482 2.341 -1.841 1.00 0.40 C ATOM 232 CD2 LEU A 15 21.178 4.708 -1.505 1.00 0.28 C ATOM 0 HA LEU A 15 23.526 1.878 -0.344 1.00 0.25 H new ATOM 0 HB2 LEU A 15 20.817 2.783 0.684 1.00 0.27 H new ATOM 0 HB3 LEU A 15 22.191 3.870 0.696 1.00 0.27 H new ATOM 0 HG LEU A 15 22.512 3.052 -1.816 1.00 0.30 H new ATOM 0 HD11 LEU A 15 20.346 2.534 -2.905 1.00 0.40 H new ATOM 0 HD12 LEU A 15 20.769 1.300 -1.695 1.00 0.40 H new ATOM 0 HD13 LEU A 15 19.548 2.537 -1.315 1.00 0.40 H new ATOM 0 HD21 LEU A 15 21.038 4.895 -2.570 1.00 0.28 H new ATOM 0 HD22 LEU A 15 20.247 4.911 -0.976 1.00 0.28 H new ATOM 0 HD23 LEU A 15 21.962 5.361 -1.122 1.00 0.28 H new ATOM 244 N ALA A 16 22.785 1.112 2.734 1.00 0.27 N ATOM 245 CA ALA A 16 23.433 1.048 4.078 1.00 0.30 C ATOM 246 C ALA A 16 24.492 -0.059 4.048 1.00 0.27 C ATOM 247 O ALA A 16 25.522 0.039 4.682 1.00 0.35 O ATOM 248 CB ALA A 16 22.398 0.740 5.162 1.00 0.38 C ATOM 0 H ALA A 16 21.896 0.619 2.649 1.00 0.27 H new ATOM 0 HA ALA A 16 23.891 2.010 4.308 1.00 0.30 H new ATOM 0 HB1 ALA A 16 22.890 0.698 6.134 1.00 0.38 H new ATOM 0 HB2 ALA A 16 21.639 1.522 5.173 1.00 0.38 H new ATOM 0 HB3 ALA A 16 21.926 -0.220 4.952 1.00 0.38 H new