USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 87 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 Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 8 N LEU A 2 2.886 2.635 -1.180 1.00 15.34 N ATOM 9 CA LEU A 2 3.883 3.685 -1.355 1.00 24.03 C ATOM 10 C LEU A 2 3.840 4.676 -0.196 1.00 24.11 C ATOM 11 O LEU A 2 4.849 5.294 0.144 1.00 44.44 O ATOM 12 CB LEU A 2 3.654 4.419 -2.677 1.00 73.20 C ATOM 13 CG LEU A 2 4.324 3.809 -3.908 1.00 45.14 C ATOM 14 CD1 LEU A 2 3.568 4.190 -5.172 1.00 23.03 C ATOM 15 CD2 LEU A 2 5.777 4.254 -4.000 1.00 30.45 C ATOM 0 HA LEU A 2 4.867 3.217 -1.372 1.00 24.03 H new ATOM 0 HB2 LEU A 2 2.581 4.470 -2.860 1.00 73.20 H new ATOM 0 HB3 LEU A 2 4.007 5.444 -2.566 1.00 73.20 H new ATOM 0 HG LEU A 2 4.302 2.724 -3.809 1.00 45.14 H new ATOM 0 HD11 LEU A 2 4.060 3.747 -6.038 1.00 23.03 H new ATOM 0 HD12 LEU A 2 2.544 3.822 -5.108 1.00 23.03 H new ATOM 0 HD13 LEU A 2 3.558 5.275 -5.277 1.00 23.03 H new ATOM 0 HD21 LEU A 2 6.238 3.810 -4.882 1.00 30.45 H new ATOM 0 HD22 LEU A 2 5.821 5.341 -4.075 1.00 30.45 H new ATOM 0 HD23 LEU A 2 6.314 3.930 -3.108 1.00 30.45 H new ATOM 27 N PHE A 3 2.666 4.820 0.409 1.00 1.31 N ATOM 28 CA PHE A 3 2.492 5.735 1.531 1.00 14.03 C ATOM 29 C PHE A 3 3.480 5.419 2.650 1.00 61.52 C ATOM 30 O PHE A 3 3.952 6.315 3.348 1.00 62.30 O ATOM 31 CB PHE A 3 1.059 5.656 2.064 1.00 63.44 C ATOM 32 CG PHE A 3 0.373 6.989 2.138 1.00 14.31 C ATOM 33 CD1 PHE A 3 0.125 7.721 0.988 1.00 74.12 C ATOM 34 CD2 PHE A 3 -0.025 7.511 3.358 1.00 13.33 C ATOM 35 CE1 PHE A 3 -0.506 8.949 1.054 1.00 74.22 C ATOM 36 CE2 PHE A 3 -0.657 8.739 3.431 1.00 71.45 C ATOM 37 CZ PHE A 3 -0.899 9.458 2.276 1.00 22.35 C ATOM 0 H PHE A 3 1.821 4.315 0.141 1.00 1.31 H new ATOM 0 HA PHE A 3 2.685 6.747 1.175 1.00 14.03 H new ATOM 0 HB2 PHE A 3 0.478 4.992 1.424 1.00 63.44 H new ATOM 0 HB3 PHE A 3 1.074 5.208 3.058 1.00 63.44 H new ATOM 0 HD1 PHE A 3 0.428 7.328 0.029 1.00 74.12 H new ATOM 0 HD2 PHE A 3 0.161 6.952 4.263 1.00 13.33 H new ATOM 0 HE1 PHE A 3 -0.692 9.510 0.150 1.00 74.22 H new ATOM 0 HE2 PHE A 3 -0.961 9.135 4.389 1.00 71.45 H new ATOM 0 HZ PHE A 3 -1.395 10.416 2.329 1.00 22.35 H new ATOM 47 N GLY A 4 3.788 4.135 2.814 1.00 41.50 N ATOM 48 CA GLY A 4 4.718 3.722 3.849 1.00 54.30 C ATOM 49 C GLY A 4 6.163 3.950 3.454 1.00 24.14 C ATOM 50 O GLY A 4 7.028 4.127 4.312 1.00 3.14 O ATOM 0 H GLY A 4 3.410 3.375 2.249 1.00 41.50 H new ATOM 0 HA2 GLY A 4 4.504 4.272 4.766 1.00 54.30 H new ATOM 0 HA3 GLY A 4 4.567 2.665 4.068 1.00 54.30 H new ATOM 54 N VAL A 5 6.428 3.944 2.152 1.00 73.33 N ATOM 55 CA VAL A 5 7.779 4.150 1.645 1.00 40.52 C ATOM 56 C VAL A 5 8.162 5.626 1.687 1.00 60.51 C ATOM 57 O VAL A 5 9.329 5.970 1.877 1.00 2.12 O ATOM 58 CB VAL A 5 7.922 3.635 0.200 1.00 14.42 C ATOM 59 CG1 VAL A 5 9.377 3.673 -0.239 1.00 64.20 C ATOM 60 CG2 VAL A 5 7.355 2.229 0.078 1.00 23.23 C ATOM 0 H VAL A 5 5.724 3.799 1.428 1.00 73.33 H new ATOM 0 HA VAL A 5 8.449 3.584 2.292 1.00 40.52 H new ATOM 0 HB VAL A 5 7.352 4.290 -0.459 1.00 14.42 H new ATOM 0 HG11 VAL A 5 9.458 3.306 -1.262 1.00 64.20 H new ATOM 0 HG12 VAL A 5 9.745 4.698 -0.191 1.00 64.20 H new ATOM 0 HG13 VAL A 5 9.973 3.043 0.421 1.00 64.20 H new ATOM 0 HG21 VAL A 5 7.464 1.881 -0.949 1.00 23.23 H new ATOM 0 HG22 VAL A 5 7.895 1.560 0.748 1.00 23.23 H new ATOM 0 HG23 VAL A 5 6.299 2.238 0.348 1.00 23.23 H new ATOM 70 N LEU A 6 7.172 6.493 1.509 1.00 41.35 N ATOM 71 CA LEU A 6 7.405 7.933 1.527 1.00 55.44 C ATOM 72 C LEU A 6 7.901 8.388 2.895 1.00 20.45 C ATOM 73 O LEU A 6 8.831 9.188 2.995 1.00 34.13 O ATOM 74 CB LEU A 6 6.121 8.682 1.163 1.00 71.40 C ATOM 75 CG LEU A 6 6.240 9.711 0.038 1.00 35.23 C ATOM 76 CD1 LEU A 6 4.887 10.342 -0.252 1.00 51.05 C ATOM 77 CD2 LEU A 6 7.262 10.779 0.398 1.00 22.43 C ATOM 0 H LEU A 6 6.201 6.225 1.351 1.00 41.35 H new ATOM 0 HA LEU A 6 8.174 8.160 0.788 1.00 55.44 H new ATOM 0 HB2 LEU A 6 5.365 7.950 0.880 1.00 71.40 H new ATOM 0 HB3 LEU A 6 5.755 9.190 2.055 1.00 71.40 H new ATOM 0 HG LEU A 6 6.581 9.200 -0.862 1.00 35.23 H new ATOM 0 HD11 LEU A 6 4.990 11.072 -1.055 1.00 51.05 H new ATOM 0 HD12 LEU A 6 4.182 9.568 -0.554 1.00 51.05 H new ATOM 0 HD13 LEU A 6 4.518 10.839 0.645 1.00 51.05 H new ATOM 0 HD21 LEU A 6 7.333 11.503 -0.414 1.00 22.43 H new ATOM 0 HD22 LEU A 6 6.951 11.287 1.311 1.00 22.43 H new ATOM 0 HD23 LEU A 6 8.235 10.313 0.556 1.00 22.43 H new ATOM 89 N ALA A 7 7.276 7.870 3.948 1.00 60.43 N ATOM 90 CA ALA A 7 7.657 8.219 5.311 1.00 61.43 C ATOM 91 C ALA A 7 8.881 7.427 5.758 1.00 20.23 C ATOM 92 O ALA A 7 9.636 7.868 6.625 1.00 62.01 O ATOM 93 CB ALA A 7 6.494 7.979 6.262 1.00 70.42 C ATOM 0 H ALA A 7 6.504 7.207 3.883 1.00 60.43 H new ATOM 0 HA ALA A 7 7.915 9.278 5.330 1.00 61.43 H new ATOM 0 HB1 ALA A 7 6.793 8.244 7.276 1.00 70.42 H new ATOM 0 HB2 ALA A 7 5.645 8.594 5.961 1.00 70.42 H new ATOM 0 HB3 ALA A 7 6.209 6.927 6.231 1.00 70.42 H new ATOM 99 N LYS A 8 9.072 6.254 5.163 1.00 53.41 N ATOM 100 CA LYS A 8 10.204 5.400 5.499 1.00 3.12 C ATOM 101 C LYS A 8 11.523 6.134 5.279 1.00 24.31 C ATOM 102 O LYS A 8 12.530 5.826 5.917 1.00 24.00 O ATOM 103 CB LYS A 8 10.173 4.122 4.658 1.00 31.13 C ATOM 104 CG LYS A 8 10.082 2.851 5.486 1.00 41.43 C ATOM 105 CD LYS A 8 10.530 1.636 4.692 1.00 72.32 C ATOM 106 CE LYS A 8 11.262 0.634 5.572 1.00 40.13 C ATOM 107 NZ LYS A 8 12.721 0.925 5.648 1.00 75.01 N ATOM 0 H LYS A 8 8.456 5.873 4.445 1.00 53.41 H new ATOM 0 HA LYS A 8 10.127 5.135 6.554 1.00 3.12 H new ATOM 0 HB2 LYS A 8 9.322 4.165 3.979 1.00 31.13 H new ATOM 0 HB3 LYS A 8 11.071 4.081 4.042 1.00 31.13 H new ATOM 0 HG2 LYS A 8 10.700 2.952 6.378 1.00 41.43 H new ATOM 0 HG3 LYS A 8 9.055 2.708 5.824 1.00 41.43 H new ATOM 0 HD2 LYS A 8 9.663 1.157 4.237 1.00 72.32 H new ATOM 0 HD3 LYS A 8 11.183 1.952 3.878 1.00 72.32 H new ATOM 0 HE2 LYS A 8 10.835 0.652 6.575 1.00 40.13 H new ATOM 0 HE3 LYS A 8 11.112 -0.372 5.179 1.00 40.13 H new ATOM 0 HZ1 LYS A 8 13.184 0.220 6.257 1.00 75.01 H new ATOM 0 HZ2 LYS A 8 13.133 0.883 4.694 1.00 75.01 H new ATOM 0 HZ3 LYS A 8 12.865 1.875 6.046 1.00 75.01 H new ATOM 121 N VAL A 9 11.510 7.106 4.373 1.00 5.42 N ATOM 122 CA VAL A 9 12.705 7.886 4.071 1.00 21.31 C ATOM 123 C VAL A 9 13.225 8.599 5.314 1.00 13.21 C ATOM 124 O VAL A 9 14.429 8.635 5.564 1.00 42.44 O ATOM 125 CB VAL A 9 12.432 8.928 2.971 1.00 52.23 C ATOM 126 CG1 VAL A 9 13.727 9.595 2.533 1.00 11.45 C ATOM 127 CG2 VAL A 9 11.730 8.281 1.787 1.00 73.24 C ATOM 0 H VAL A 9 10.685 7.373 3.835 1.00 5.42 H new ATOM 0 HA VAL A 9 13.460 7.184 3.716 1.00 21.31 H new ATOM 0 HB VAL A 9 11.775 9.697 3.379 1.00 52.23 H new ATOM 0 HG11 VAL A 9 13.514 10.328 1.755 1.00 11.45 H new ATOM 0 HG12 VAL A 9 14.186 10.094 3.386 1.00 11.45 H new ATOM 0 HG13 VAL A 9 14.411 8.841 2.143 1.00 11.45 H new ATOM 0 HG21 VAL A 9 11.545 9.032 1.019 1.00 73.24 H new ATOM 0 HG22 VAL A 9 12.360 7.491 1.378 1.00 73.24 H new ATOM 0 HG23 VAL A 9 10.781 7.855 2.115 1.00 73.24 H new ATOM 137 N ALA A 10 12.307 9.166 6.091 1.00 25.44 N ATOM 138 CA ALA A 10 12.673 9.876 7.311 1.00 55.25 C ATOM 139 C ALA A 10 13.374 8.949 8.297 1.00 2.12 C ATOM 140 O ALA A 10 14.153 9.397 9.138 1.00 13.23 O ATOM 141 CB ALA A 10 11.438 10.495 7.951 1.00 65.35 C ATOM 0 H ALA A 10 11.306 9.147 5.897 1.00 25.44 H new ATOM 0 HA ALA A 10 13.369 10.672 7.044 1.00 55.25 H new ATOM 0 HB1 ALA A 10 11.725 11.022 8.861 1.00 65.35 H new ATOM 0 HB2 ALA A 10 10.980 11.197 7.254 1.00 65.35 H new ATOM 0 HB3 ALA A 10 10.723 9.710 8.197 1.00 65.35 H new ATOM 147 N ALA A 11 13.093 7.655 8.189 1.00 74.13 N ATOM 148 CA ALA A 11 13.698 6.665 9.071 1.00 71.22 C ATOM 149 C ALA A 11 14.842 5.935 8.374 1.00 14.32 C ATOM 150 O ALA A 11 15.425 5.002 8.928 1.00 53.35 O ATOM 151 CB ALA A 11 12.649 5.672 9.548 1.00 32.41 C ATOM 0 H ALA A 11 12.450 7.267 7.499 1.00 74.13 H new ATOM 0 HA ALA A 11 14.108 7.187 9.936 1.00 71.22 H new ATOM 0 HB1 ALA A 11 13.115 4.938 10.206 1.00 32.41 H new ATOM 0 HB2 ALA A 11 11.867 6.202 10.092 1.00 32.41 H new ATOM 0 HB3 ALA A 11 12.212 5.163 8.689 1.00 32.41 H new ATOM 157 N HIS A 12 15.158 6.365 7.157 1.00 55.52 N ATOM 158 CA HIS A 12 16.232 5.752 6.384 1.00 2.43 C ATOM 159 C HIS A 12 17.358 6.751 6.133 1.00 24.41 C ATOM 160 O HIS A 12 17.342 7.393 5.101 1.00 62.40 O ATOM 161 CB HIS A 12 15.696 5.226 5.053 1.00 34.30 C ATOM 162 CG HIS A 12 16.499 4.095 4.489 1.00 63.05 C ATOM 163 ND1 HIS A 12 16.606 2.866 5.105 1.00 50.10 N ATOM 164 CD2 HIS A 12 17.236 4.011 3.356 1.00 4.53 C ATOM 165 CE1 HIS A 12 17.375 2.076 4.377 1.00 3.33 C ATOM 166 NE2 HIS A 12 17.770 2.747 3.310 1.00 4.24 N ATOM 0 H HIS A 12 14.686 7.136 6.685 1.00 55.52 H new ATOM 0 HA HIS A 12 16.631 4.918 6.961 1.00 2.43 H new ATOM 0 HB2 HIS A 12 14.666 4.896 5.190 1.00 34.30 H new ATOM 0 HB3 HIS A 12 15.676 6.042 4.331 1.00 34.30 H new ATOM 0 HD2 HIS A 12 17.377 4.793 2.625 1.00 4.53 H new ATOM 0 HE1 HIS A 12 17.636 1.055 4.614 1.00 3.33 H new ATOM 0 HE2 HIS A 12 18.374 2.385 2.572 1.00 4.24 H new