USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.47 K(o=-0.47,f=-1) USER MOD Single : A 15 LYS NZ :NH3+ -146:sc= 0 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ 128:sc= -0.111 (180deg=-0.755) USER MOD ----------------------------------------------------------------- ATOM 99 N LEU A 6 1.519 7.224 -7.105 1.00 12.10 N ATOM 100 CA LEU A 6 2.817 7.868 -6.937 1.00 13.42 C ATOM 101 C LEU A 6 3.554 7.963 -8.269 1.00 2.44 C ATOM 102 O LEU A 6 4.360 8.869 -8.481 1.00 31.44 O ATOM 103 CB LEU A 6 3.665 7.095 -5.925 1.00 53.33 C ATOM 104 CG LEU A 6 3.913 7.791 -4.586 1.00 72.05 C ATOM 105 CD1 LEU A 6 4.849 8.976 -4.766 1.00 24.41 C ATOM 106 CD2 LEU A 6 2.597 8.238 -3.966 1.00 2.11 C ATOM 0 HA LEU A 6 2.648 8.878 -6.564 1.00 13.42 H new ATOM 0 HB2 LEU A 6 3.180 6.139 -5.730 1.00 53.33 H new ATOM 0 HB3 LEU A 6 4.630 6.876 -6.382 1.00 53.33 H new ATOM 0 HG LEU A 6 4.387 7.079 -3.910 1.00 72.05 H new ATOM 0 HD11 LEU A 6 5.014 9.459 -3.803 1.00 24.41 H new ATOM 0 HD12 LEU A 6 5.802 8.630 -5.166 1.00 24.41 H new ATOM 0 HD13 LEU A 6 4.403 9.690 -5.458 1.00 24.41 H new ATOM 0 HD21 LEU A 6 2.792 8.731 -3.014 1.00 2.11 H new ATOM 0 HD22 LEU A 6 2.096 8.934 -4.639 1.00 2.11 H new ATOM 0 HD23 LEU A 6 1.959 7.370 -3.801 1.00 2.11 H new ATOM 118 N GLY A 7 3.271 7.023 -9.165 1.00 33.12 N ATOM 119 CA GLY A 7 3.914 7.020 -10.466 1.00 32.13 C ATOM 120 C GLY A 7 3.785 8.351 -11.179 1.00 52.03 C ATOM 121 O GLY A 7 4.723 8.805 -11.834 1.00 51.25 O ATOM 0 H GLY A 7 2.608 6.263 -9.013 1.00 33.12 H new ATOM 0 HA2 GLY A 7 4.970 6.777 -10.346 1.00 32.13 H new ATOM 0 HA3 GLY A 7 3.475 6.236 -11.083 1.00 32.13 H new ATOM 125 N ARG A 8 2.619 8.977 -11.054 1.00 3.30 N ATOM 126 CA ARG A 8 2.370 10.263 -11.695 1.00 30.22 C ATOM 127 C ARG A 8 3.026 11.397 -10.912 1.00 71.32 C ATOM 128 O ARG A 8 3.354 12.443 -11.472 1.00 4.24 O ATOM 129 CB ARG A 8 0.866 10.514 -11.814 1.00 13.45 C ATOM 130 CG ARG A 8 0.141 10.514 -10.478 1.00 32.24 C ATOM 131 CD ARG A 8 -1.178 11.266 -10.559 1.00 73.12 C ATOM 132 NE ARG A 8 -2.311 10.428 -10.173 1.00 3.50 N ATOM 133 CZ ARG A 8 -2.830 9.488 -10.955 1.00 4.14 C ATOM 134 NH1 ARG A 8 -2.320 9.266 -12.158 1.00 50.44 N ATOM 135 NH2 ARG A 8 -3.860 8.767 -10.532 1.00 73.13 N ATOM 0 H ARG A 8 1.832 8.615 -10.515 1.00 3.30 H new ATOM 0 HA ARG A 8 2.807 10.234 -12.693 1.00 30.22 H new ATOM 0 HB2 ARG A 8 0.704 11.473 -12.306 1.00 13.45 H new ATOM 0 HB3 ARG A 8 0.428 9.749 -12.455 1.00 13.45 H new ATOM 0 HG2 ARG A 8 -0.043 9.487 -10.163 1.00 32.24 H new ATOM 0 HG3 ARG A 8 0.775 10.971 -9.719 1.00 32.24 H new ATOM 0 HD2 ARG A 8 -1.137 12.141 -9.910 1.00 73.12 H new ATOM 0 HD3 ARG A 8 -1.326 11.630 -11.576 1.00 73.12 H new ATOM 0 HE ARG A 8 -2.726 10.573 -9.253 1.00 3.50 H new ATOM 0 HH11 ARG A 8 -1.527 9.818 -12.485 1.00 50.44 H new ATOM 0 HH12 ARG A 8 -2.721 8.544 -12.756 1.00 50.44 H new ATOM 0 HH21 ARG A 8 -4.254 8.934 -9.606 1.00 73.13 H new ATOM 0 HH22 ARG A 8 -4.258 8.045 -11.133 1.00 73.13 H new ATOM 149 N LYS A 9 3.213 11.182 -9.614 1.00 65.35 N ATOM 150 CA LYS A 9 3.831 12.184 -8.754 1.00 35.13 C ATOM 151 C LYS A 9 5.349 12.162 -8.896 1.00 1.25 C ATOM 152 O LYS A 9 6.023 13.151 -8.605 1.00 11.12 O ATOM 153 CB LYS A 9 3.441 11.942 -7.294 1.00 35.02 C ATOM 154 CG LYS A 9 4.200 12.814 -6.309 1.00 21.31 C ATOM 155 CD LYS A 9 3.542 12.811 -4.939 1.00 62.12 C ATOM 156 CE LYS A 9 4.274 13.724 -3.968 1.00 11.24 C ATOM 157 NZ LYS A 9 3.402 14.142 -2.835 1.00 73.01 N ATOM 0 H LYS A 9 2.945 10.322 -9.135 1.00 65.35 H new ATOM 0 HA LYS A 9 3.470 13.165 -9.063 1.00 35.13 H new ATOM 0 HB2 LYS A 9 2.372 12.122 -7.178 1.00 35.02 H new ATOM 0 HB3 LYS A 9 3.616 10.894 -7.049 1.00 35.02 H new ATOM 0 HG2 LYS A 9 5.226 12.457 -6.221 1.00 21.31 H new ATOM 0 HG3 LYS A 9 4.249 13.835 -6.688 1.00 21.31 H new ATOM 0 HD2 LYS A 9 2.505 13.133 -5.032 1.00 62.12 H new ATOM 0 HD3 LYS A 9 3.526 11.795 -4.544 1.00 62.12 H new ATOM 0 HE2 LYS A 9 5.153 13.210 -3.579 1.00 11.24 H new ATOM 0 HE3 LYS A 9 4.629 14.608 -4.498 1.00 11.24 H new ATOM 0 HZ1 LYS A 9 3.938 14.763 -2.196 1.00 73.01 H new ATOM 0 HZ2 LYS A 9 2.575 14.654 -3.204 1.00 73.01 H new ATOM 0 HZ3 LYS A 9 3.083 13.301 -2.313 1.00 73.01 H new ATOM 171 N ILE A 10 5.881 11.030 -9.345 1.00 13.51 N ATOM 172 CA ILE A 10 7.319 10.882 -9.527 1.00 43.44 C ATOM 173 C ILE A 10 7.686 10.860 -11.007 1.00 61.34 C ATOM 174 O ILE A 10 8.317 11.786 -11.515 1.00 44.01 O ATOM 175 CB ILE A 10 7.842 9.596 -8.861 1.00 11.23 C ATOM 176 CG1 ILE A 10 7.373 9.523 -7.406 1.00 42.10 C ATOM 177 CG2 ILE A 10 9.360 9.539 -8.937 1.00 43.42 C ATOM 178 CD1 ILE A 10 7.720 8.218 -6.724 1.00 52.04 C ATOM 0 H ILE A 10 5.337 10.202 -9.589 1.00 13.51 H new ATOM 0 HA ILE A 10 7.787 11.744 -9.051 1.00 43.44 H new ATOM 0 HB ILE A 10 7.439 8.737 -9.397 1.00 11.23 H new ATOM 0 HG12 ILE A 10 7.819 10.346 -6.847 1.00 42.10 H new ATOM 0 HG13 ILE A 10 6.293 9.665 -7.373 1.00 42.10 H new ATOM 0 HG21 ILE A 10 9.714 8.624 -8.462 1.00 43.42 H new ATOM 0 HG22 ILE A 10 9.673 9.550 -9.981 1.00 43.42 H new ATOM 0 HG23 ILE A 10 9.783 10.402 -8.423 1.00 43.42 H new ATOM 0 HD11 ILE A 10 7.357 8.237 -5.696 1.00 52.04 H new ATOM 0 HD12 ILE A 10 7.251 7.392 -7.259 1.00 52.04 H new ATOM 0 HD13 ILE A 10 8.802 8.084 -6.725 1.00 52.04 H new ATOM 190 N ALA A 11 7.284 9.796 -11.695 1.00 24.53 N ATOM 191 CA ALA A 11 7.567 9.654 -13.118 1.00 23.35 C ATOM 192 C ALA A 11 6.778 8.497 -13.721 1.00 63.05 C ATOM 193 O ALA A 11 6.916 7.350 -13.296 1.00 74.51 O ATOM 194 CB ALA A 11 9.059 9.452 -13.342 1.00 33.35 C ATOM 0 H ALA A 11 6.761 9.020 -11.290 1.00 24.53 H new ATOM 0 HA ALA A 11 7.257 10.571 -13.619 1.00 23.35 H new ATOM 0 HB1 ALA A 11 9.256 9.347 -14.409 1.00 33.35 H new ATOM 0 HB2 ALA A 11 9.605 10.312 -12.955 1.00 33.35 H new ATOM 0 HB3 ALA A 11 9.386 8.551 -12.823 1.00 33.35 H new ATOM 200 N HIS A 12 5.951 8.806 -14.715 1.00 60.11 N ATOM 201 CA HIS A 12 5.139 7.791 -15.378 1.00 4.14 C ATOM 202 C HIS A 12 6.003 6.621 -15.839 1.00 32.23 C ATOM 203 O HIS A 12 6.859 6.773 -16.709 1.00 2.23 O ATOM 204 CB HIS A 12 4.402 8.397 -16.572 1.00 12.52 C ATOM 205 CG HIS A 12 5.308 9.068 -17.558 1.00 10.33 C ATOM 206 ND1 HIS A 12 5.770 10.358 -17.399 1.00 71.10 N ATOM 207 CD2 HIS A 12 5.839 8.620 -18.719 1.00 42.33 C ATOM 208 CE1 HIS A 12 6.545 10.675 -18.421 1.00 75.42 C ATOM 209 NE2 HIS A 12 6.603 9.637 -19.237 1.00 4.24 N ATOM 0 H HIS A 12 5.825 9.751 -15.079 1.00 60.11 H new ATOM 0 HA HIS A 12 4.408 7.420 -14.660 1.00 4.14 H new ATOM 0 HB2 HIS A 12 3.844 7.611 -17.081 1.00 12.52 H new ATOM 0 HB3 HIS A 12 3.673 9.122 -16.209 1.00 12.52 H new ATOM 0 HD2 HIS A 12 5.690 7.644 -19.157 1.00 42.33 H new ATOM 0 HE1 HIS A 12 7.046 11.621 -18.565 1.00 75.42 H new ATOM 0 HE2 HIS A 12 7.130 9.598 -20.110 1.00 4.24 H new ATOM 217 N GLY A 13 5.771 5.452 -15.248 1.00 64.04 N ATOM 218 CA GLY A 13 6.537 4.273 -15.611 1.00 55.41 C ATOM 219 C GLY A 13 7.867 4.200 -14.888 1.00 15.24 C ATOM 220 O GLY A 13 8.833 3.640 -15.405 1.00 30.23 O ATOM 0 H GLY A 13 5.067 5.301 -14.525 1.00 64.04 H new ATOM 0 HA2 GLY A 13 5.954 3.381 -15.384 1.00 55.41 H new ATOM 0 HA3 GLY A 13 6.712 4.274 -16.687 1.00 55.41 H new ATOM 224 N VAL A 14 7.918 4.770 -13.687 1.00 73.45 N ATOM 225 CA VAL A 14 9.139 4.767 -12.892 1.00 4.23 C ATOM 226 C VAL A 14 9.143 3.615 -11.893 1.00 73.15 C ATOM 227 O VAL A 14 9.738 3.710 -10.820 1.00 12.21 O ATOM 228 CB VAL A 14 9.315 6.094 -12.129 1.00 32.54 C ATOM 229 CG1 VAL A 14 8.319 6.186 -10.983 1.00 14.31 C ATOM 230 CG2 VAL A 14 10.741 6.229 -11.618 1.00 3.31 C ATOM 0 H VAL A 14 7.128 5.239 -13.245 1.00 73.45 H new ATOM 0 HA VAL A 14 9.969 4.643 -13.588 1.00 4.23 H new ATOM 0 HB VAL A 14 9.120 6.917 -12.816 1.00 32.54 H new ATOM 0 HG11 VAL A 14 8.458 7.130 -10.455 1.00 14.31 H new ATOM 0 HG12 VAL A 14 7.304 6.137 -11.378 1.00 14.31 H new ATOM 0 HG13 VAL A 14 8.480 5.357 -10.293 1.00 14.31 H new ATOM 0 HG21 VAL A 14 10.848 7.172 -11.082 1.00 3.31 H new ATOM 0 HG22 VAL A 14 10.966 5.401 -10.945 1.00 3.31 H new ATOM 0 HG23 VAL A 14 11.433 6.211 -12.460 1.00 3.31 H new ATOM 240 N LYS A 15 8.474 2.525 -12.254 1.00 63.25 N ATOM 241 CA LYS A 15 8.401 1.351 -11.392 1.00 54.33 C ATOM 242 C LYS A 15 9.791 0.924 -10.934 1.00 45.41 C ATOM 243 O LYS A 15 9.954 0.360 -9.852 1.00 42.10 O ATOM 244 CB LYS A 15 7.717 0.196 -12.126 1.00 72.35 C ATOM 245 CG LYS A 15 8.317 -0.099 -13.490 1.00 42.53 C ATOM 246 CD LYS A 15 7.920 -1.478 -13.989 1.00 10.14 C ATOM 247 CE LYS A 15 6.553 -1.457 -14.656 1.00 23.32 C ATOM 248 NZ LYS A 15 5.449 -1.543 -13.661 1.00 31.53 N ATOM 0 H LYS A 15 7.974 2.430 -13.138 1.00 63.25 H new ATOM 0 HA LYS A 15 7.813 1.614 -10.512 1.00 54.33 H new ATOM 0 HB2 LYS A 15 7.778 -0.701 -11.510 1.00 72.35 H new ATOM 0 HB3 LYS A 15 6.659 0.429 -12.247 1.00 72.35 H new ATOM 0 HG2 LYS A 15 7.988 0.656 -14.204 1.00 42.53 H new ATOM 0 HG3 LYS A 15 9.403 -0.031 -13.433 1.00 42.53 H new ATOM 0 HD2 LYS A 15 8.666 -1.839 -14.697 1.00 10.14 H new ATOM 0 HD3 LYS A 15 7.908 -2.179 -13.154 1.00 10.14 H new ATOM 0 HE2 LYS A 15 6.447 -0.541 -15.238 1.00 23.32 H new ATOM 0 HE3 LYS A 15 6.477 -2.290 -15.355 1.00 23.32 H new ATOM 0 HZ1 LYS A 15 4.656 -2.079 -14.068 1.00 31.53 H new ATOM 0 HZ2 LYS A 15 5.790 -2.025 -12.805 1.00 31.53 H new ATOM 0 HZ3 LYS A 15 5.129 -0.585 -13.414 1.00 31.53 H new ATOM 262 N LYS A 16 10.793 1.199 -11.764 1.00 34.54 N ATOM 263 CA LYS A 16 12.171 0.846 -11.443 1.00 74.23 C ATOM 264 C LYS A 16 12.757 1.816 -10.423 1.00 23.35 C ATOM 265 O LYS A 16 12.039 2.629 -9.841 1.00 2.31 O ATOM 266 CB LYS A 16 13.027 0.845 -12.712 1.00 35.41 C ATOM 267 CG LYS A 16 12.366 0.151 -13.891 1.00 13.32 C ATOM 268 CD LYS A 16 13.337 -0.768 -14.613 1.00 54.41 C ATOM 269 CE LYS A 16 13.427 -2.126 -13.935 1.00 61.33 C ATOM 270 NZ LYS A 16 12.117 -2.833 -13.933 1.00 34.41 N ATOM 0 H LYS A 16 10.676 1.665 -12.664 1.00 34.54 H new ATOM 0 HA LYS A 16 12.173 -0.154 -11.010 1.00 74.23 H new ATOM 0 HB2 LYS A 16 13.254 1.875 -12.988 1.00 35.41 H new ATOM 0 HB3 LYS A 16 13.977 0.355 -12.499 1.00 35.41 H new ATOM 0 HG2 LYS A 16 11.510 -0.426 -13.541 1.00 13.32 H new ATOM 0 HG3 LYS A 16 11.985 0.898 -14.587 1.00 13.32 H new ATOM 0 HD2 LYS A 16 13.017 -0.897 -15.647 1.00 54.41 H new ATOM 0 HD3 LYS A 16 14.324 -0.307 -14.640 1.00 54.41 H new ATOM 0 HE2 LYS A 16 14.169 -2.739 -14.446 1.00 61.33 H new ATOM 0 HE3 LYS A 16 13.772 -1.997 -12.909 1.00 61.33 H new ATOM 0 HZ1 LYS A 16 12.239 -3.790 -14.321 1.00 34.41 H new ATOM 0 HZ2 LYS A 16 11.758 -2.897 -12.959 1.00 34.41 H new ATOM 0 HZ3 LYS A 16 11.437 -2.306 -14.518 1.00 34.41 H new