USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 101 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 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000164) USER MOD Single : A 12 HIS : no HD1:sc=-0.00357 X(o=-0.0036,f=-0.0025) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.772 6.735 -7.262 1.00 22.42 N ATOM 100 CA LEU A 6 3.060 7.346 -6.954 1.00 43.52 C ATOM 101 C LEU A 6 3.855 7.612 -8.229 1.00 2.03 C ATOM 102 O LEU A 6 4.557 8.617 -8.337 1.00 22.54 O ATOM 103 CB LEU A 6 3.865 6.444 -6.016 1.00 54.55 C ATOM 104 CG LEU A 6 4.401 7.105 -4.746 1.00 52.10 C ATOM 105 CD1 LEU A 6 5.432 8.169 -5.092 1.00 35.43 C ATOM 106 CD2 LEU A 6 3.262 7.707 -3.936 1.00 54.03 C ATOM 0 HA LEU A 6 2.873 8.299 -6.459 1.00 43.52 H new ATOM 0 HB2 LEU A 6 3.236 5.602 -5.726 1.00 54.55 H new ATOM 0 HB3 LEU A 6 4.708 6.035 -6.573 1.00 54.55 H new ATOM 0 HG LEU A 6 4.887 6.341 -4.139 1.00 52.10 H new ATOM 0 HD11 LEU A 6 5.802 8.629 -4.176 1.00 35.43 H new ATOM 0 HD12 LEU A 6 6.262 7.710 -5.629 1.00 35.43 H new ATOM 0 HD13 LEU A 6 4.971 8.932 -5.720 1.00 35.43 H new ATOM 0 HD21 LEU A 6 3.662 8.173 -3.036 1.00 54.03 H new ATOM 0 HD22 LEU A 6 2.747 8.458 -4.535 1.00 54.03 H new ATOM 0 HD23 LEU A 6 2.560 6.922 -3.656 1.00 54.03 H new ATOM 118 N GLY A 7 3.738 6.705 -9.193 1.00 73.54 N ATOM 119 CA GLY A 7 4.449 6.860 -10.449 1.00 2.13 C ATOM 120 C GLY A 7 4.163 8.190 -11.117 1.00 15.34 C ATOM 121 O GLY A 7 5.018 8.742 -11.809 1.00 21.11 O ATOM 0 H GLY A 7 3.163 5.865 -9.127 1.00 73.54 H new ATOM 0 HA2 GLY A 7 5.520 6.770 -10.270 1.00 2.13 H new ATOM 0 HA3 GLY A 7 4.169 6.051 -11.123 1.00 2.13 H new ATOM 125 N ARG A 8 2.955 8.706 -10.911 1.00 2.15 N ATOM 126 CA ARG A 8 2.557 9.978 -11.501 1.00 1.54 C ATOM 127 C ARG A 8 3.196 11.147 -10.755 1.00 72.24 C ATOM 128 O ARG A 8 3.414 12.216 -11.325 1.00 42.12 O ATOM 129 CB ARG A 8 1.034 10.119 -11.482 1.00 11.32 C ATOM 130 CG ARG A 8 0.425 9.970 -10.097 1.00 64.41 C ATOM 131 CD ARG A 8 -1.060 10.297 -10.103 1.00 4.23 C ATOM 132 NE ARG A 8 -1.309 11.700 -10.421 1.00 53.52 N ATOM 133 CZ ARG A 8 -2.484 12.163 -10.834 1.00 34.53 C ATOM 134 NH1 ARG A 8 -3.512 11.337 -10.977 1.00 0.03 N ATOM 135 NH2 ARG A 8 -2.633 13.453 -11.104 1.00 14.12 N ATOM 0 H ARG A 8 2.236 8.262 -10.340 1.00 2.15 H new ATOM 0 HA ARG A 8 2.904 9.995 -12.534 1.00 1.54 H new ATOM 0 HB2 ARG A 8 0.763 11.095 -11.886 1.00 11.32 H new ATOM 0 HB3 ARG A 8 0.600 9.369 -12.143 1.00 11.32 H new ATOM 0 HG2 ARG A 8 0.573 8.950 -9.741 1.00 64.41 H new ATOM 0 HG3 ARG A 8 0.941 10.629 -9.399 1.00 64.41 H new ATOM 0 HD2 ARG A 8 -1.568 9.664 -10.831 1.00 4.23 H new ATOM 0 HD3 ARG A 8 -1.486 10.065 -9.127 1.00 4.23 H new ATOM 0 HE ARG A 8 -0.539 12.361 -10.321 1.00 53.52 H new ATOM 0 HH11 ARG A 8 -3.401 10.344 -10.770 1.00 0.03 H new ATOM 0 HH12 ARG A 8 -4.413 11.694 -11.294 1.00 0.03 H new ATOM 0 HH21 ARG A 8 -1.845 14.091 -10.995 1.00 14.12 H new ATOM 0 HH22 ARG A 8 -3.536 13.807 -11.421 1.00 14.12 H new ATOM 149 N LYS A 9 3.493 10.935 -9.478 1.00 12.44 N ATOM 150 CA LYS A 9 4.107 11.969 -8.653 1.00 41.32 C ATOM 151 C LYS A 9 5.620 11.991 -8.846 1.00 1.23 C ATOM 152 O LYS A 9 6.264 13.023 -8.656 1.00 2.35 O ATOM 153 CB LYS A 9 3.773 11.739 -7.178 1.00 24.05 C ATOM 154 CG LYS A 9 4.545 12.643 -6.231 1.00 72.43 C ATOM 155 CD LYS A 9 3.902 12.687 -4.855 1.00 43.20 C ATOM 156 CE LYS A 9 2.667 13.575 -4.845 1.00 22.20 C ATOM 157 NZ LYS A 9 3.023 15.020 -4.798 1.00 21.03 N ATOM 0 H LYS A 9 3.318 10.056 -8.991 1.00 12.44 H new ATOM 0 HA LYS A 9 3.705 12.933 -8.963 1.00 41.32 H new ATOM 0 HB2 LYS A 9 2.705 11.896 -7.027 1.00 24.05 H new ATOM 0 HB3 LYS A 9 3.981 10.699 -6.925 1.00 24.05 H new ATOM 0 HG2 LYS A 9 5.572 12.287 -6.143 1.00 72.43 H new ATOM 0 HG3 LYS A 9 4.591 13.650 -6.645 1.00 72.43 H new ATOM 0 HD2 LYS A 9 3.628 11.678 -4.548 1.00 43.20 H new ATOM 0 HD3 LYS A 9 4.624 13.057 -4.127 1.00 43.20 H new ATOM 0 HE2 LYS A 9 2.070 13.377 -5.735 1.00 22.20 H new ATOM 0 HE3 LYS A 9 2.047 13.325 -3.984 1.00 22.20 H new ATOM 0 HZ1 LYS A 9 2.154 15.591 -4.775 1.00 21.03 H new ATOM 0 HZ2 LYS A 9 3.585 15.211 -3.944 1.00 21.03 H new ATOM 0 HZ3 LYS A 9 3.578 15.268 -5.641 1.00 21.03 H new ATOM 171 N ILE A 10 6.180 10.848 -9.225 1.00 23.41 N ATOM 172 CA ILE A 10 7.617 10.738 -9.445 1.00 71.55 C ATOM 173 C ILE A 10 7.952 10.806 -10.932 1.00 33.24 C ATOM 174 O ILE A 10 8.532 11.783 -11.403 1.00 64.12 O ATOM 175 CB ILE A 10 8.177 9.426 -8.864 1.00 72.24 C ATOM 176 CG1 ILE A 10 7.763 9.274 -7.399 1.00 70.02 C ATOM 177 CG2 ILE A 10 9.692 9.391 -8.999 1.00 12.01 C ATOM 178 CD1 ILE A 10 8.128 7.932 -6.804 1.00 71.02 C ATOM 0 H ILE A 10 5.661 9.985 -9.386 1.00 23.41 H new ATOM 0 HA ILE A 10 8.080 11.580 -8.931 1.00 71.55 H new ATOM 0 HB ILE A 10 7.763 8.590 -9.427 1.00 72.24 H new ATOM 0 HG12 ILE A 10 8.235 10.063 -6.813 1.00 70.02 H new ATOM 0 HG13 ILE A 10 6.686 9.418 -7.318 1.00 70.02 H new ATOM 0 HG21 ILE A 10 10.073 8.458 -8.584 1.00 12.01 H new ATOM 0 HG22 ILE A 10 9.965 9.458 -10.052 1.00 12.01 H new ATOM 0 HG23 ILE A 10 10.125 10.232 -8.458 1.00 12.01 H new ATOM 0 HD11 ILE A 10 7.804 7.895 -5.764 1.00 71.02 H new ATOM 0 HD12 ILE A 10 7.635 7.139 -7.366 1.00 71.02 H new ATOM 0 HD13 ILE A 10 9.208 7.794 -6.853 1.00 71.02 H new ATOM 190 N ALA A 11 7.580 9.762 -11.665 1.00 33.31 N ATOM 191 CA ALA A 11 7.837 9.705 -13.099 1.00 32.35 C ATOM 192 C ALA A 11 7.035 8.587 -13.756 1.00 72.31 C ATOM 193 O ALA A 11 7.235 7.408 -13.460 1.00 42.30 O ATOM 194 CB ALA A 11 9.323 9.515 -13.361 1.00 25.11 C ATOM 0 H ALA A 11 7.100 8.944 -11.290 1.00 33.31 H new ATOM 0 HA ALA A 11 7.520 10.651 -13.538 1.00 32.35 H new ATOM 0 HB1 ALA A 11 9.501 9.474 -14.436 1.00 25.11 H new ATOM 0 HB2 ALA A 11 9.878 10.350 -12.933 1.00 25.11 H new ATOM 0 HB3 ALA A 11 9.657 8.584 -12.902 1.00 25.11 H new ATOM 200 N HIS A 12 6.125 8.964 -14.649 1.00 63.43 N ATOM 201 CA HIS A 12 5.292 7.992 -15.349 1.00 24.21 C ATOM 202 C HIS A 12 6.149 6.906 -15.994 1.00 10.34 C ATOM 203 O HIS A 12 6.784 7.132 -17.023 1.00 53.10 O ATOM 204 CB HIS A 12 4.444 8.688 -16.414 1.00 4.23 C ATOM 205 CG HIS A 12 3.445 9.650 -15.849 1.00 4.51 C ATOM 206 ND1 HIS A 12 2.154 9.291 -15.525 1.00 41.11 N ATOM 207 CD2 HIS A 12 3.555 10.966 -15.549 1.00 33.22 C ATOM 208 CE1 HIS A 12 1.512 10.344 -15.052 1.00 11.21 C ATOM 209 NE2 HIS A 12 2.340 11.373 -15.055 1.00 52.34 N ATOM 0 H HIS A 12 5.946 9.935 -14.905 1.00 63.43 H new ATOM 0 HA HIS A 12 4.632 7.524 -14.619 1.00 24.21 H new ATOM 0 HB2 HIS A 12 5.102 9.221 -17.100 1.00 4.23 H new ATOM 0 HB3 HIS A 12 3.919 7.933 -16.999 1.00 4.23 H new ATOM 0 HD2 HIS A 12 4.434 11.581 -15.675 1.00 33.22 H new ATOM 0 HE1 HIS A 12 0.485 10.361 -14.719 1.00 11.21 H new ATOM 0 HE2 HIS A 12 2.114 12.317 -14.741 1.00 52.34 H new ATOM 217 N GLY A 13 6.162 5.727 -15.380 1.00 24.14 N ATOM 218 CA GLY A 13 6.945 4.625 -15.907 1.00 60.35 C ATOM 219 C GLY A 13 8.256 4.439 -15.170 1.00 21.02 C ATOM 220 O GLY A 13 9.214 3.895 -15.719 1.00 22.41 O ATOM 0 H GLY A 13 5.644 5.515 -14.527 1.00 24.14 H new ATOM 0 HA2 GLY A 13 6.362 3.706 -15.842 1.00 60.35 H new ATOM 0 HA3 GLY A 13 7.148 4.800 -16.964 1.00 60.35 H new ATOM 224 N VAL A 14 8.301 4.894 -13.922 1.00 12.04 N ATOM 225 CA VAL A 14 9.505 4.776 -13.107 1.00 75.15 C ATOM 226 C VAL A 14 9.443 3.545 -12.211 1.00 33.44 C ATOM 227 O VAL A 14 10.021 3.525 -11.124 1.00 32.53 O ATOM 228 CB VAL A 14 9.715 6.025 -12.232 1.00 14.43 C ATOM 229 CG1 VAL A 14 8.700 6.061 -11.099 1.00 73.33 C ATOM 230 CG2 VAL A 14 11.135 6.061 -11.687 1.00 54.33 C ATOM 0 H VAL A 14 7.517 5.348 -13.453 1.00 12.04 H new ATOM 0 HA VAL A 14 10.345 4.679 -13.795 1.00 75.15 H new ATOM 0 HB VAL A 14 9.565 6.910 -12.851 1.00 14.43 H new ATOM 0 HG11 VAL A 14 8.864 6.951 -10.491 1.00 73.33 H new ATOM 0 HG12 VAL A 14 7.692 6.086 -11.514 1.00 73.33 H new ATOM 0 HG13 VAL A 14 8.815 5.172 -10.479 1.00 73.33 H new ATOM 0 HG21 VAL A 14 11.266 6.951 -11.071 1.00 54.33 H new ATOM 0 HG22 VAL A 14 11.316 5.172 -11.083 1.00 54.33 H new ATOM 0 HG23 VAL A 14 11.842 6.087 -12.516 1.00 54.33 H new ATOM 240 N LYS A 15 8.738 2.518 -12.673 1.00 31.51 N ATOM 241 CA LYS A 15 8.601 1.280 -11.914 1.00 72.25 C ATOM 242 C LYS A 15 9.964 0.759 -11.471 1.00 44.35 C ATOM 243 O LYS A 15 10.084 0.101 -10.438 1.00 14.54 O ATOM 244 CB LYS A 15 7.887 0.219 -12.755 1.00 75.00 C ATOM 245 CG LYS A 15 8.525 -0.012 -14.114 1.00 1.13 C ATOM 246 CD LYS A 15 7.777 -1.069 -14.909 1.00 24.02 C ATOM 247 CE LYS A 15 6.467 -0.528 -15.461 1.00 23.31 C ATOM 248 NZ LYS A 15 6.643 0.081 -16.809 1.00 34.35 N ATOM 0 H LYS A 15 8.252 2.518 -13.570 1.00 31.51 H new ATOM 0 HA LYS A 15 8.007 1.492 -11.025 1.00 72.25 H new ATOM 0 HB2 LYS A 15 7.875 -0.721 -12.204 1.00 75.00 H new ATOM 0 HB3 LYS A 15 6.849 0.518 -12.897 1.00 75.00 H new ATOM 0 HG2 LYS A 15 8.539 0.923 -14.674 1.00 1.13 H new ATOM 0 HG3 LYS A 15 9.562 -0.321 -13.982 1.00 1.13 H new ATOM 0 HD2 LYS A 15 8.403 -1.418 -15.730 1.00 24.02 H new ATOM 0 HD3 LYS A 15 7.577 -1.931 -14.272 1.00 24.02 H new ATOM 0 HE2 LYS A 15 5.737 -1.335 -15.520 1.00 23.31 H new ATOM 0 HE3 LYS A 15 6.064 0.217 -14.775 1.00 23.31 H new ATOM 0 HZ1 LYS A 15 5.728 0.438 -17.151 1.00 34.35 H new ATOM 0 HZ2 LYS A 15 7.321 0.867 -16.749 1.00 34.35 H new ATOM 0 HZ3 LYS A 15 7.003 -0.637 -17.470 1.00 34.35 H new ATOM 262 N LYS A 16 10.991 1.059 -12.259 1.00 64.14 N ATOM 263 CA LYS A 16 12.348 0.624 -11.948 1.00 12.03 C ATOM 264 C LYS A 16 12.961 1.496 -10.857 1.00 24.44 C ATOM 265 O LYS A 16 12.272 2.301 -10.230 1.00 75.54 O ATOM 266 CB LYS A 16 13.221 0.670 -13.203 1.00 44.14 C ATOM 267 CG LYS A 16 12.561 0.057 -14.426 1.00 64.23 C ATOM 268 CD LYS A 16 13.590 -0.512 -15.389 1.00 44.42 C ATOM 269 CE LYS A 16 13.932 -1.955 -15.052 1.00 1.24 C ATOM 270 NZ LYS A 16 12.887 -2.900 -15.533 1.00 52.45 N ATOM 0 H LYS A 16 10.909 1.602 -13.119 1.00 64.14 H new ATOM 0 HA LYS A 16 12.300 -0.403 -11.585 1.00 12.03 H new ATOM 0 HB2 LYS A 16 13.476 1.707 -13.420 1.00 44.14 H new ATOM 0 HB3 LYS A 16 14.156 0.146 -13.004 1.00 44.14 H new ATOM 0 HG2 LYS A 16 11.877 -0.733 -14.114 1.00 64.23 H new ATOM 0 HG3 LYS A 16 11.964 0.813 -14.935 1.00 64.23 H new ATOM 0 HD2 LYS A 16 13.206 -0.457 -16.408 1.00 44.42 H new ATOM 0 HD3 LYS A 16 14.495 0.095 -15.356 1.00 44.42 H new ATOM 0 HE2 LYS A 16 14.891 -2.215 -15.500 1.00 1.24 H new ATOM 0 HE3 LYS A 16 14.046 -2.059 -13.973 1.00 1.24 H new ATOM 0 HZ1 LYS A 16 13.157 -3.873 -15.284 1.00 52.45 H new ATOM 0 HZ2 LYS A 16 11.977 -2.668 -15.086 1.00 52.45 H new ATOM 0 HZ3 LYS A 16 12.795 -2.820 -16.566 1.00 52.45 H new