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+ -131:sc= -0.298 (180deg=-1.84!) USER MOD Single : A 12 HIS : no HD1:sc= -0.597 X(o=-0.6,f=-0.56) 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 1.778 6.392 -7.144 1.00 5.24 N ATOM 100 CA LEU A 6 3.068 6.997 -6.829 1.00 10.33 C ATOM 101 C LEU A 6 3.820 7.370 -8.102 1.00 50.33 C ATOM 102 O LEU A 6 4.541 8.366 -8.140 1.00 45.13 O ATOM 103 CB LEU A 6 3.912 6.038 -5.987 1.00 53.31 C ATOM 104 CG LEU A 6 4.446 6.596 -4.668 1.00 5.14 C ATOM 105 CD1 LEU A 6 5.466 7.695 -4.927 1.00 34.34 C ATOM 106 CD2 LEU A 6 3.305 7.117 -3.807 1.00 53.31 C ATOM 0 HA LEU A 6 2.884 7.907 -6.258 1.00 10.33 H new ATOM 0 HB2 LEU A 6 3.312 5.154 -5.768 1.00 53.31 H new ATOM 0 HB3 LEU A 6 4.759 5.708 -6.588 1.00 53.31 H new ATOM 0 HG LEU A 6 4.941 5.788 -4.129 1.00 5.14 H new ATOM 0 HD11 LEU A 6 5.835 8.080 -3.976 1.00 34.34 H new ATOM 0 HD12 LEU A 6 6.299 7.290 -5.502 1.00 34.34 H new ATOM 0 HD13 LEU A 6 4.996 8.503 -5.488 1.00 34.34 H new ATOM 0 HD21 LEU A 6 3.705 7.510 -2.872 1.00 53.31 H new ATOM 0 HD22 LEU A 6 2.780 7.910 -4.339 1.00 53.31 H new ATOM 0 HD23 LEU A 6 2.611 6.304 -3.592 1.00 53.31 H new ATOM 118 N GLY A 7 3.644 6.564 -9.145 1.00 50.42 N ATOM 119 CA GLY A 7 4.311 6.828 -10.407 1.00 74.20 C ATOM 120 C GLY A 7 4.034 8.224 -10.928 1.00 42.04 C ATOM 121 O GLY A 7 4.866 8.812 -11.619 1.00 65.24 O ATOM 0 H GLY A 7 3.052 5.734 -9.139 1.00 50.42 H new ATOM 0 HA2 GLY A 7 5.386 6.697 -10.281 1.00 74.20 H new ATOM 0 HA3 GLY A 7 3.986 6.096 -11.146 1.00 74.20 H new ATOM 125 N ARG A 8 2.862 8.756 -10.598 1.00 71.14 N ATOM 126 CA ARG A 8 2.477 10.091 -11.041 1.00 31.33 C ATOM 127 C ARG A 8 3.167 11.162 -10.201 1.00 61.31 C ATOM 128 O ARG A 8 3.368 12.289 -10.655 1.00 34.41 O ATOM 129 CB ARG A 8 0.959 10.261 -10.956 1.00 50.13 C ATOM 130 CG ARG A 8 0.411 10.146 -9.543 1.00 52.23 C ATOM 131 CD ARG A 8 -1.004 10.696 -9.448 1.00 43.41 C ATOM 132 NE ARG A 8 -1.325 11.148 -8.097 1.00 53.41 N ATOM 133 CZ ARG A 8 -0.885 12.290 -7.580 1.00 25.34 C ATOM 134 NH1 ARG A 8 -0.108 13.090 -8.297 1.00 12.44 N ATOM 135 NH2 ARG A 8 -1.221 12.632 -6.343 1.00 3.24 N ATOM 0 H ARG A 8 2.162 8.283 -10.026 1.00 71.14 H new ATOM 0 HA ARG A 8 2.792 10.208 -12.078 1.00 31.33 H new ATOM 0 HB2 ARG A 8 0.688 11.235 -11.364 1.00 50.13 H new ATOM 0 HB3 ARG A 8 0.482 9.508 -11.584 1.00 50.13 H new ATOM 0 HG2 ARG A 8 0.418 9.101 -9.233 1.00 52.23 H new ATOM 0 HG3 ARG A 8 1.060 10.687 -8.855 1.00 52.23 H new ATOM 0 HD2 ARG A 8 -1.118 11.526 -10.145 1.00 43.41 H new ATOM 0 HD3 ARG A 8 -1.714 9.926 -9.751 1.00 43.41 H new ATOM 0 HE ARG A 8 -1.920 10.554 -7.519 1.00 53.41 H new ATOM 0 HH11 ARG A 8 0.153 12.829 -9.248 1.00 12.44 H new ATOM 0 HH12 ARG A 8 0.228 13.966 -7.898 1.00 12.44 H new ATOM 0 HH21 ARG A 8 -1.817 12.018 -5.788 1.00 3.24 H new ATOM 0 HH22 ARG A 8 -0.883 13.509 -5.947 1.00 3.24 H new ATOM 149 N LYS A 9 3.528 10.803 -8.974 1.00 23.51 N ATOM 150 CA LYS A 9 4.197 11.731 -8.070 1.00 33.01 C ATOM 151 C LYS A 9 5.695 11.781 -8.351 1.00 70.15 C ATOM 152 O LYS A 9 6.366 12.759 -8.021 1.00 13.15 O ATOM 153 CB LYS A 9 3.954 11.323 -6.615 1.00 73.42 C ATOM 154 CG LYS A 9 4.772 12.121 -5.615 1.00 32.53 C ATOM 155 CD LYS A 9 4.388 13.591 -5.627 1.00 31.33 C ATOM 156 CE LYS A 9 3.070 13.828 -4.905 1.00 41.54 C ATOM 157 NZ LYS A 9 1.906 13.718 -5.827 1.00 35.31 N ATOM 0 H LYS A 9 3.368 9.875 -8.582 1.00 23.51 H new ATOM 0 HA LYS A 9 3.781 12.724 -8.237 1.00 33.01 H new ATOM 0 HB2 LYS A 9 2.896 11.444 -6.385 1.00 73.42 H new ATOM 0 HB3 LYS A 9 4.187 10.264 -6.500 1.00 73.42 H new ATOM 0 HG2 LYS A 9 4.624 11.714 -4.615 1.00 32.53 H new ATOM 0 HG3 LYS A 9 5.832 12.019 -5.847 1.00 32.53 H new ATOM 0 HD2 LYS A 9 5.175 14.178 -5.153 1.00 31.33 H new ATOM 0 HD3 LYS A 9 4.308 13.939 -6.657 1.00 31.33 H new ATOM 0 HE2 LYS A 9 2.963 13.104 -4.097 1.00 41.54 H new ATOM 0 HE3 LYS A 9 3.079 14.817 -4.448 1.00 41.54 H new ATOM 0 HZ1 LYS A 9 1.285 14.543 -5.702 1.00 35.31 H new ATOM 0 HZ2 LYS A 9 2.244 13.685 -6.810 1.00 35.31 H new ATOM 0 HZ3 LYS A 9 1.375 12.849 -5.614 1.00 35.31 H new ATOM 171 N ILE A 10 6.213 10.722 -8.965 1.00 13.11 N ATOM 172 CA ILE A 10 7.631 10.648 -9.293 1.00 31.41 C ATOM 173 C ILE A 10 7.856 10.781 -10.795 1.00 55.42 C ATOM 174 O ILE A 10 8.388 11.786 -11.266 1.00 60.24 O ATOM 175 CB ILE A 10 8.252 9.324 -8.808 1.00 41.23 C ATOM 176 CG1 ILE A 10 7.927 9.094 -7.331 1.00 70.20 C ATOM 177 CG2 ILE A 10 9.757 9.333 -9.030 1.00 2.11 C ATOM 178 CD1 ILE A 10 8.375 7.743 -6.817 1.00 52.42 C ATOM 0 H ILE A 10 5.672 9.904 -9.245 1.00 13.11 H new ATOM 0 HA ILE A 10 8.117 11.478 -8.780 1.00 31.41 H new ATOM 0 HB ILE A 10 7.824 8.505 -9.386 1.00 41.23 H new ATOM 0 HG12 ILE A 10 8.401 9.875 -6.737 1.00 70.20 H new ATOM 0 HG13 ILE A 10 6.851 9.191 -7.185 1.00 70.20 H new ATOM 0 HG21 ILE A 10 10.182 8.391 -8.683 1.00 2.11 H new ATOM 0 HG22 ILE A 10 9.967 9.456 -10.092 1.00 2.11 H new ATOM 0 HG23 ILE A 10 10.202 10.158 -8.474 1.00 2.11 H new ATOM 0 HD11 ILE A 10 8.112 7.649 -5.763 1.00 52.42 H new ATOM 0 HD12 ILE A 10 7.881 6.955 -7.386 1.00 52.42 H new ATOM 0 HD13 ILE A 10 9.455 7.650 -6.931 1.00 52.42 H new ATOM 190 N ALA A 11 7.444 9.762 -11.543 1.00 1.44 N ATOM 191 CA ALA A 11 7.597 9.768 -12.992 1.00 74.32 C ATOM 192 C ALA A 11 6.804 8.633 -13.632 1.00 33.02 C ATOM 193 O ALA A 11 7.028 7.460 -13.333 1.00 25.30 O ATOM 194 CB ALA A 11 9.067 9.664 -13.368 1.00 42.05 C ATOM 0 H ALA A 11 7.002 8.922 -11.169 1.00 1.44 H new ATOM 0 HA ALA A 11 7.202 10.711 -13.370 1.00 74.32 H new ATOM 0 HB1 ALA A 11 9.166 9.670 -14.453 1.00 42.05 H new ATOM 0 HB2 ALA A 11 9.610 10.511 -12.950 1.00 42.05 H new ATOM 0 HB3 ALA A 11 9.479 8.737 -12.971 1.00 42.05 H new ATOM 200 N HIS A 12 5.874 8.990 -14.513 1.00 25.22 N ATOM 201 CA HIS A 12 5.048 8.000 -15.195 1.00 14.52 C ATOM 202 C HIS A 12 5.912 6.923 -15.842 1.00 23.10 C ATOM 203 O HIS A 12 6.678 7.198 -16.765 1.00 14.41 O ATOM 204 CB HIS A 12 4.176 8.676 -16.254 1.00 43.01 C ATOM 205 CG HIS A 12 4.957 9.480 -17.248 1.00 12.34 C ATOM 206 ND1 HIS A 12 5.244 9.032 -18.520 1.00 21.25 N ATOM 207 CD2 HIS A 12 5.509 10.712 -17.151 1.00 5.12 C ATOM 208 CE1 HIS A 12 5.941 9.952 -19.161 1.00 43.15 C ATOM 209 NE2 HIS A 12 6.116 10.982 -18.353 1.00 54.11 N ATOM 0 H HIS A 12 5.674 9.956 -14.771 1.00 25.22 H new ATOM 0 HA HIS A 12 4.405 7.526 -14.453 1.00 14.52 H new ATOM 0 HB2 HIS A 12 3.605 7.913 -16.784 1.00 43.01 H new ATOM 0 HB3 HIS A 12 3.455 9.327 -15.758 1.00 43.01 H new ATOM 0 HD2 HIS A 12 5.478 11.362 -16.289 1.00 5.12 H new ATOM 0 HE1 HIS A 12 6.306 9.875 -20.174 1.00 43.15 H new ATOM 0 HE2 HIS A 12 6.620 11.838 -18.584 1.00 54.11 H new ATOM 217 N GLY A 13 5.785 5.694 -15.350 1.00 71.03 N ATOM 218 CA GLY A 13 6.561 4.594 -15.892 1.00 43.11 C ATOM 219 C GLY A 13 7.956 4.522 -15.302 1.00 14.53 C ATOM 220 O GLY A 13 8.892 4.062 -15.955 1.00 74.23 O ATOM 0 H GLY A 13 5.159 5.441 -14.586 1.00 71.03 H new ATOM 0 HA2 GLY A 13 6.040 3.656 -15.700 1.00 43.11 H new ATOM 0 HA3 GLY A 13 6.633 4.703 -16.974 1.00 43.11 H new ATOM 224 N VAL A 14 8.096 4.981 -14.062 1.00 11.01 N ATOM 225 CA VAL A 14 9.386 4.968 -13.383 1.00 63.43 C ATOM 226 C VAL A 14 9.531 3.732 -12.503 1.00 22.44 C ATOM 227 O VAL A 14 10.222 3.759 -11.484 1.00 65.51 O ATOM 228 CB VAL A 14 9.578 6.227 -12.517 1.00 62.24 C ATOM 229 CG1 VAL A 14 8.693 6.165 -11.282 1.00 0.51 C ATOM 230 CG2 VAL A 14 11.040 6.388 -12.129 1.00 21.35 C ATOM 0 H VAL A 14 7.332 5.366 -13.508 1.00 11.01 H new ATOM 0 HA VAL A 14 10.152 4.950 -14.159 1.00 63.43 H new ATOM 0 HB VAL A 14 9.283 7.098 -13.102 1.00 62.24 H new ATOM 0 HG11 VAL A 14 8.842 7.063 -10.682 1.00 0.51 H new ATOM 0 HG12 VAL A 14 7.648 6.101 -11.586 1.00 0.51 H new ATOM 0 HG13 VAL A 14 8.954 5.287 -10.691 1.00 0.51 H new ATOM 0 HG21 VAL A 14 11.158 7.282 -11.517 1.00 21.35 H new ATOM 0 HG22 VAL A 14 11.364 5.515 -11.562 1.00 21.35 H new ATOM 0 HG23 VAL A 14 11.647 6.482 -13.029 1.00 21.35 H new ATOM 240 N LYS A 15 8.875 2.647 -12.902 1.00 11.43 N ATOM 241 CA LYS A 15 8.931 1.399 -12.151 1.00 31.23 C ATOM 242 C LYS A 15 10.375 1.000 -11.864 1.00 42.44 C ATOM 243 O LYS A 15 10.663 0.350 -10.860 1.00 23.43 O ATOM 244 CB LYS A 15 8.227 0.282 -12.925 1.00 15.24 C ATOM 245 CG LYS A 15 8.818 0.029 -14.300 1.00 64.23 C ATOM 246 CD LYS A 15 8.166 -1.165 -14.977 1.00 32.22 C ATOM 247 CE LYS A 15 6.851 -0.781 -15.638 1.00 33.45 C ATOM 248 NZ LYS A 15 7.059 -0.205 -16.994 1.00 43.55 N ATOM 0 H LYS A 15 8.298 2.607 -13.742 1.00 11.43 H new ATOM 0 HA LYS A 15 8.420 1.553 -11.201 1.00 31.23 H new ATOM 0 HB2 LYS A 15 8.276 -0.638 -12.343 1.00 15.24 H new ATOM 0 HB3 LYS A 15 7.172 0.535 -13.033 1.00 15.24 H new ATOM 0 HG2 LYS A 15 8.689 0.915 -14.921 1.00 64.23 H new ATOM 0 HG3 LYS A 15 9.890 -0.144 -14.210 1.00 64.23 H new ATOM 0 HD2 LYS A 15 8.844 -1.576 -15.725 1.00 32.22 H new ATOM 0 HD3 LYS A 15 7.989 -1.950 -14.242 1.00 32.22 H new ATOM 0 HE2 LYS A 15 6.211 -1.660 -15.711 1.00 33.45 H new ATOM 0 HE3 LYS A 15 6.328 -0.058 -15.013 1.00 33.45 H new ATOM 0 HZ1 LYS A 15 6.139 0.044 -17.410 1.00 43.55 H new ATOM 0 HZ2 LYS A 15 7.648 0.649 -16.922 1.00 43.55 H new ATOM 0 HZ3 LYS A 15 7.535 -0.904 -17.599 1.00 43.55 H new ATOM 262 N LYS A 16 11.281 1.396 -12.753 1.00 15.33 N ATOM 263 CA LYS A 16 12.696 1.083 -12.595 1.00 11.52 C ATOM 264 C LYS A 16 13.343 1.997 -11.558 1.00 74.42 C ATOM 265 O LYS A 16 12.655 2.731 -10.848 1.00 72.23 O ATOM 266 CB LYS A 16 13.422 1.221 -13.935 1.00 22.32 C ATOM 267 CG LYS A 16 12.675 0.593 -15.099 1.00 23.54 C ATOM 268 CD LYS A 16 13.622 -0.120 -16.050 1.00 4.51 C ATOM 269 CE LYS A 16 13.873 -1.555 -15.616 1.00 23.54 C ATOM 270 NZ LYS A 16 14.215 -2.432 -16.770 1.00 31.33 N ATOM 0 H LYS A 16 11.060 1.935 -13.590 1.00 15.33 H new ATOM 0 HA LYS A 16 12.778 0.053 -12.248 1.00 11.52 H new ATOM 0 HB2 LYS A 16 13.582 2.279 -14.145 1.00 22.32 H new ATOM 0 HB3 LYS A 16 14.406 0.760 -13.855 1.00 22.32 H new ATOM 0 HG2 LYS A 16 11.938 -0.115 -14.720 1.00 23.54 H new ATOM 0 HG3 LYS A 16 12.127 1.365 -15.640 1.00 23.54 H new ATOM 0 HD2 LYS A 16 13.203 -0.111 -17.056 1.00 4.51 H new ATOM 0 HD3 LYS A 16 14.569 0.419 -16.094 1.00 4.51 H new ATOM 0 HE2 LYS A 16 14.685 -1.578 -14.889 1.00 23.54 H new ATOM 0 HE3 LYS A 16 12.986 -1.943 -15.115 1.00 23.54 H new ATOM 0 HZ1 LYS A 16 14.379 -3.402 -16.432 1.00 31.33 H new ATOM 0 HZ2 LYS A 16 13.430 -2.431 -17.452 1.00 31.33 H new ATOM 0 HZ3 LYS A 16 15.076 -2.077 -17.233 1.00 31.33 H new