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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -0.394 K(o=-0.39,f=-1.1) 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 1.072 7.213 -6.749 1.00 22.54 N ATOM 100 CA LEU A 6 2.332 7.944 -6.676 1.00 23.14 C ATOM 101 C LEU A 6 3.053 7.923 -8.020 1.00 32.01 C ATOM 102 O LEU A 6 3.831 8.823 -8.333 1.00 14.21 O ATOM 103 CB LEU A 6 3.231 7.344 -5.593 1.00 20.30 C ATOM 104 CG LEU A 6 3.445 8.202 -4.346 1.00 12.40 C ATOM 105 CD1 LEU A 6 4.311 9.409 -4.671 1.00 1.40 C ATOM 106 CD2 LEU A 6 2.108 8.643 -3.767 1.00 5.34 C ATOM 0 HA LEU A 6 2.108 8.980 -6.421 1.00 23.14 H new ATOM 0 HB2 LEU A 6 2.805 6.389 -5.284 1.00 20.30 H new ATOM 0 HB3 LEU A 6 4.205 7.131 -6.034 1.00 20.30 H new ATOM 0 HG LEU A 6 3.962 7.601 -3.598 1.00 12.40 H new ATOM 0 HD11 LEU A 6 4.453 10.008 -3.771 1.00 1.40 H new ATOM 0 HD12 LEU A 6 5.280 9.073 -5.039 1.00 1.40 H new ATOM 0 HD13 LEU A 6 3.822 10.013 -5.436 1.00 1.40 H new ATOM 0 HD21 LEU A 6 2.279 9.253 -2.880 1.00 5.34 H new ATOM 0 HD22 LEU A 6 1.565 9.227 -4.510 1.00 5.34 H new ATOM 0 HD23 LEU A 6 1.521 7.765 -3.496 1.00 5.34 H new ATOM 118 N GLY A 7 2.786 6.889 -8.813 1.00 2.25 N ATOM 119 CA GLY A 7 3.415 6.771 -10.115 1.00 5.41 C ATOM 120 C GLY A 7 3.248 8.022 -10.955 1.00 3.22 C ATOM 121 O GLY A 7 4.161 8.417 -11.681 1.00 11.14 O ATOM 0 H GLY A 7 2.145 6.131 -8.576 1.00 2.25 H new ATOM 0 HA2 GLY A 7 4.477 6.564 -9.985 1.00 5.41 H new ATOM 0 HA3 GLY A 7 2.987 5.921 -10.646 1.00 5.41 H new ATOM 125 N ARG A 8 2.079 8.646 -10.858 1.00 0.32 N ATOM 126 CA ARG A 8 1.794 9.858 -11.617 1.00 24.00 C ATOM 127 C ARG A 8 2.446 11.074 -10.965 1.00 33.14 C ATOM 128 O ARG A 8 2.754 12.061 -11.633 1.00 71.44 O ATOM 129 CB ARG A 8 0.284 10.073 -11.728 1.00 11.04 C ATOM 130 CG ARG A 8 -0.364 10.521 -10.428 1.00 33.23 C ATOM 131 CD ARG A 8 -0.645 12.015 -10.431 1.00 42.41 C ATOM 132 NE ARG A 8 -1.990 12.319 -10.913 1.00 23.12 N ATOM 133 CZ ARG A 8 -2.609 13.472 -10.686 1.00 20.14 C ATOM 134 NH1 ARG A 8 -2.007 14.425 -9.988 1.00 11.21 N ATOM 135 NH2 ARG A 8 -3.833 13.673 -11.157 1.00 42.32 N ATOM 0 H ARG A 8 1.314 8.332 -10.261 1.00 0.32 H new ATOM 0 HA ARG A 8 2.211 9.737 -12.617 1.00 24.00 H new ATOM 0 HB2 ARG A 8 0.087 10.819 -12.498 1.00 11.04 H new ATOM 0 HB3 ARG A 8 -0.184 9.145 -12.056 1.00 11.04 H new ATOM 0 HG2 ARG A 8 -1.295 9.975 -10.277 1.00 33.23 H new ATOM 0 HG3 ARG A 8 0.289 10.274 -9.591 1.00 33.23 H new ATOM 0 HD2 ARG A 8 -0.524 12.408 -9.422 1.00 42.41 H new ATOM 0 HD3 ARG A 8 0.088 12.520 -11.060 1.00 42.41 H new ATOM 0 HE ARG A 8 -2.481 11.607 -11.454 1.00 23.12 H new ATOM 0 HH11 ARG A 8 -1.066 14.274 -9.624 1.00 11.21 H new ATOM 0 HH12 ARG A 8 -2.485 15.310 -9.815 1.00 11.21 H new ATOM 0 HH21 ARG A 8 -4.299 12.942 -11.694 1.00 42.32 H new ATOM 0 HH22 ARG A 8 -4.308 14.559 -10.982 1.00 42.32 H new ATOM 149 N LYS A 9 2.652 10.996 -9.654 1.00 40.33 N ATOM 150 CA LYS A 9 3.267 12.089 -8.910 1.00 60.11 C ATOM 151 C LYS A 9 4.783 12.077 -9.079 1.00 30.20 C ATOM 152 O LYS A 9 5.438 13.113 -8.965 1.00 13.43 O ATOM 153 CB LYS A 9 2.908 11.988 -7.426 1.00 12.21 C ATOM 154 CG LYS A 9 3.678 12.958 -6.546 1.00 60.14 C ATOM 155 CD LYS A 9 3.396 14.401 -6.928 1.00 42.41 C ATOM 156 CE LYS A 9 1.927 14.750 -6.744 1.00 62.11 C ATOM 157 NZ LYS A 9 1.660 16.188 -7.021 1.00 15.53 N ATOM 0 H LYS A 9 2.402 10.187 -9.085 1.00 40.33 H new ATOM 0 HA LYS A 9 2.882 13.028 -9.308 1.00 60.11 H new ATOM 0 HB2 LYS A 9 1.840 12.171 -7.306 1.00 12.21 H new ATOM 0 HB3 LYS A 9 3.098 10.971 -7.083 1.00 12.21 H new ATOM 0 HG2 LYS A 9 3.407 12.797 -5.502 1.00 60.14 H new ATOM 0 HG3 LYS A 9 4.746 12.760 -6.632 1.00 60.14 H new ATOM 0 HD2 LYS A 9 4.008 15.066 -6.319 1.00 42.41 H new ATOM 0 HD3 LYS A 9 3.683 14.566 -7.967 1.00 42.41 H new ATOM 0 HE2 LYS A 9 1.321 14.134 -7.408 1.00 62.11 H new ATOM 0 HE3 LYS A 9 1.623 14.514 -5.724 1.00 62.11 H new ATOM 0 HZ1 LYS A 9 0.648 16.386 -6.885 1.00 15.53 H new ATOM 0 HZ2 LYS A 9 2.219 16.776 -6.370 1.00 15.53 H new ATOM 0 HZ3 LYS A 9 1.927 16.408 -8.002 1.00 15.53 H new ATOM 171 N ILE A 10 5.334 10.899 -9.353 1.00 33.04 N ATOM 172 CA ILE A 10 6.772 10.754 -9.540 1.00 30.22 C ATOM 173 C ILE A 10 7.127 10.658 -11.020 1.00 11.33 C ATOM 174 O ILE A 10 7.824 11.518 -11.558 1.00 71.20 O ATOM 175 CB ILE A 10 7.311 9.508 -8.813 1.00 24.04 C ATOM 176 CG1 ILE A 10 6.854 9.505 -7.353 1.00 32.34 C ATOM 177 CG2 ILE A 10 8.830 9.461 -8.898 1.00 33.03 C ATOM 178 CD1 ILE A 10 7.227 8.244 -6.605 1.00 61.32 C ATOM 0 H ILE A 10 4.806 10.032 -9.450 1.00 33.04 H new ATOM 0 HA ILE A 10 7.237 11.643 -9.114 1.00 30.22 H new ATOM 0 HB ILE A 10 6.911 8.619 -9.301 1.00 24.04 H new ATOM 0 HG12 ILE A 10 7.291 10.363 -6.842 1.00 32.34 H new ATOM 0 HG13 ILE A 10 5.772 9.631 -7.319 1.00 32.34 H new ATOM 0 HG21 ILE A 10 9.196 8.575 -8.380 1.00 33.03 H new ATOM 0 HG22 ILE A 10 9.135 9.422 -9.944 1.00 33.03 H new ATOM 0 HG23 ILE A 10 9.248 10.353 -8.432 1.00 33.03 H new ATOM 0 HD11 ILE A 10 6.871 8.312 -5.577 1.00 61.32 H new ATOM 0 HD12 ILE A 10 6.768 7.383 -7.091 1.00 61.32 H new ATOM 0 HD13 ILE A 10 8.311 8.127 -6.607 1.00 61.32 H new ATOM 190 N ALA A 11 6.641 9.608 -11.673 1.00 33.34 N ATOM 191 CA ALA A 11 6.903 9.402 -13.091 1.00 61.45 C ATOM 192 C ALA A 11 6.185 8.160 -13.608 1.00 34.31 C ATOM 193 O ALA A 11 6.460 7.043 -13.168 1.00 61.14 O ATOM 194 CB ALA A 11 8.400 9.290 -13.341 1.00 30.45 C ATOM 0 H ALA A 11 6.063 8.886 -11.242 1.00 33.34 H new ATOM 0 HA ALA A 11 6.518 10.265 -13.634 1.00 61.45 H new ATOM 0 HB1 ALA A 11 8.581 9.136 -14.405 1.00 30.45 H new ATOM 0 HB2 ALA A 11 8.892 10.207 -13.018 1.00 30.45 H new ATOM 0 HB3 ALA A 11 8.801 8.446 -12.779 1.00 30.45 H new ATOM 200 N HIS A 12 5.261 8.362 -14.543 1.00 25.41 N ATOM 201 CA HIS A 12 4.503 7.257 -15.119 1.00 52.23 C ATOM 202 C HIS A 12 5.437 6.162 -15.626 1.00 50.40 C ATOM 203 O HIS A 12 6.114 6.330 -16.640 1.00 13.24 O ATOM 204 CB HIS A 12 3.619 7.759 -16.262 1.00 22.03 C ATOM 205 CG HIS A 12 2.581 8.747 -15.826 1.00 72.43 C ATOM 206 ND1 HIS A 12 2.532 10.043 -16.294 1.00 70.23 N ATOM 207 CD2 HIS A 12 1.547 8.621 -14.962 1.00 11.02 C ATOM 208 CE1 HIS A 12 1.514 10.672 -15.735 1.00 40.31 C ATOM 209 NE2 HIS A 12 0.900 9.831 -14.923 1.00 14.54 N ATOM 0 H HIS A 12 5.020 9.280 -14.917 1.00 25.41 H new ATOM 0 HA HIS A 12 3.870 6.837 -14.337 1.00 52.23 H new ATOM 0 HB2 HIS A 12 4.249 8.219 -17.023 1.00 22.03 H new ATOM 0 HB3 HIS A 12 3.125 6.907 -16.729 1.00 22.03 H new ATOM 0 HD1 HIS A 12 3.181 10.452 -16.967 1.00 70.23 H new ATOM 0 HD2 HIS A 12 1.281 7.734 -14.407 1.00 11.02 H new ATOM 0 HE1 HIS A 12 1.232 11.699 -15.912 1.00 40.31 H new ATOM 217 N GLY A 13 5.469 5.041 -14.912 1.00 71.14 N ATOM 218 CA GLY A 13 6.324 3.936 -15.305 1.00 31.00 C ATOM 219 C GLY A 13 7.640 3.926 -14.553 1.00 30.30 C ATOM 220 O GLY A 13 8.635 3.386 -15.036 1.00 45.23 O ATOM 0 H GLY A 13 4.918 4.878 -14.069 1.00 71.14 H new ATOM 0 HA2 GLY A 13 5.801 2.996 -15.129 1.00 31.00 H new ATOM 0 HA3 GLY A 13 6.521 3.996 -16.375 1.00 31.00 H new ATOM 224 N VAL A 14 7.647 4.525 -13.367 1.00 14.15 N ATOM 225 CA VAL A 14 8.851 4.583 -12.546 1.00 54.52 C ATOM 226 C VAL A 14 8.870 3.458 -11.518 1.00 64.34 C ATOM 227 O VAL A 14 9.431 3.603 -10.432 1.00 0.30 O ATOM 228 CB VAL A 14 8.966 5.934 -11.815 1.00 23.15 C ATOM 229 CG1 VAL A 14 7.940 6.025 -10.695 1.00 63.52 C ATOM 230 CG2 VAL A 14 10.375 6.128 -11.275 1.00 21.25 C ATOM 0 H VAL A 14 6.832 4.977 -12.953 1.00 14.15 H new ATOM 0 HA VAL A 14 9.700 4.469 -13.220 1.00 54.52 H new ATOM 0 HB VAL A 14 8.761 6.732 -12.528 1.00 23.15 H new ATOM 0 HG11 VAL A 14 8.037 6.986 -10.190 1.00 63.52 H new ATOM 0 HG12 VAL A 14 6.937 5.933 -11.112 1.00 63.52 H new ATOM 0 HG13 VAL A 14 8.110 5.221 -9.979 1.00 63.52 H new ATOM 0 HG21 VAL A 14 10.439 7.087 -10.761 1.00 21.25 H new ATOM 0 HG22 VAL A 14 10.610 5.326 -10.576 1.00 21.25 H new ATOM 0 HG23 VAL A 14 11.087 6.110 -12.100 1.00 21.25 H new ATOM 240 N LYS A 15 8.255 2.333 -11.869 1.00 11.43 N ATOM 241 CA LYS A 15 8.202 1.180 -10.978 1.00 63.03 C ATOM 242 C LYS A 15 9.595 0.821 -10.470 1.00 51.10 C ATOM 243 O LYS A 15 9.748 0.292 -9.369 1.00 62.51 O ATOM 244 CB LYS A 15 7.586 -0.020 -11.701 1.00 25.32 C ATOM 245 CG LYS A 15 8.318 -0.404 -12.975 1.00 41.14 C ATOM 246 CD LYS A 15 7.436 -1.229 -13.898 1.00 3.12 C ATOM 247 CE LYS A 15 8.224 -2.339 -14.576 1.00 21.21 C ATOM 248 NZ LYS A 15 7.878 -2.463 -16.019 1.00 43.01 N ATOM 0 H LYS A 15 7.786 2.196 -12.764 1.00 11.43 H new ATOM 0 HA LYS A 15 7.579 1.441 -10.123 1.00 63.03 H new ATOM 0 HB2 LYS A 15 7.577 -0.875 -11.025 1.00 25.32 H new ATOM 0 HB3 LYS A 15 6.547 0.206 -11.943 1.00 25.32 H new ATOM 0 HG2 LYS A 15 8.646 0.497 -13.493 1.00 41.14 H new ATOM 0 HG3 LYS A 15 9.214 -0.971 -12.724 1.00 41.14 H new ATOM 0 HD2 LYS A 15 6.614 -1.661 -13.327 1.00 3.12 H new ATOM 0 HD3 LYS A 15 6.993 -0.581 -14.655 1.00 3.12 H new ATOM 0 HE2 LYS A 15 9.291 -2.141 -14.474 1.00 21.21 H new ATOM 0 HE3 LYS A 15 8.026 -3.285 -14.072 1.00 21.21 H new ATOM 0 HZ1 LYS A 15 8.436 -3.230 -16.445 1.00 43.01 H new ATOM 0 HZ2 LYS A 15 6.865 -2.677 -16.116 1.00 43.01 H new ATOM 0 HZ3 LYS A 15 8.091 -1.569 -16.505 1.00 43.01 H new ATOM 262 N LYS A 16 10.608 1.114 -11.278 1.00 63.20 N ATOM 263 CA LYS A 16 11.989 0.825 -10.910 1.00 22.02 C ATOM 264 C LYS A 16 12.473 1.778 -9.822 1.00 1.41 C ATOM 265 O LYS A 16 11.684 2.522 -9.238 1.00 73.35 O ATOM 266 CB LYS A 16 12.898 0.930 -12.136 1.00 44.23 C ATOM 267 CG LYS A 16 12.370 0.186 -13.351 1.00 1.34 C ATOM 268 CD LYS A 16 13.364 -0.852 -13.844 1.00 54.03 C ATOM 269 CE LYS A 16 13.180 -2.182 -13.130 1.00 64.54 C ATOM 270 NZ LYS A 16 12.303 -3.108 -13.899 1.00 63.33 N ATOM 0 H LYS A 16 10.499 1.552 -12.193 1.00 63.20 H new ATOM 0 HA LYS A 16 12.030 -0.193 -10.522 1.00 22.02 H new ATOM 0 HB2 LYS A 16 13.028 1.981 -12.392 1.00 44.23 H new ATOM 0 HB3 LYS A 16 13.883 0.540 -11.882 1.00 44.23 H new ATOM 0 HG2 LYS A 16 11.428 -0.301 -13.099 1.00 1.34 H new ATOM 0 HG3 LYS A 16 12.158 0.896 -14.150 1.00 1.34 H new ATOM 0 HD2 LYS A 16 13.241 -0.994 -14.918 1.00 54.03 H new ATOM 0 HD3 LYS A 16 14.380 -0.490 -13.685 1.00 54.03 H new ATOM 0 HE2 LYS A 16 14.153 -2.648 -12.975 1.00 64.54 H new ATOM 0 HE3 LYS A 16 12.749 -2.008 -12.144 1.00 64.54 H new ATOM 0 HZ1 LYS A 16 12.203 -4.003 -13.379 1.00 63.33 H new ATOM 0 HZ2 LYS A 16 11.366 -2.674 -14.026 1.00 63.33 H new ATOM 0 HZ3 LYS A 16 12.727 -3.294 -14.830 1.00 63.33 H new