USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -131:sc= -0.298 (180deg=-1.02) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 3 0.947 5.223 11.337 1.00 0.00 N ATOM 36 CA LYS A 3 1.906 4.669 10.387 1.00 0.00 C ATOM 37 C LYS A 3 1.313 3.497 9.618 1.00 0.00 C ATOM 38 O LYS A 3 2.031 2.789 8.912 1.00 0.00 O ATOM 39 CB LYS A 3 3.182 4.234 11.110 1.00 0.00 C ATOM 40 CG LYS A 3 4.432 4.331 10.251 1.00 0.00 C ATOM 41 CD LYS A 3 4.928 5.765 10.149 1.00 0.00 C ATOM 42 CE LYS A 3 6.432 5.852 10.352 1.00 0.00 C ATOM 43 NZ LYS A 3 6.789 6.047 11.784 1.00 0.00 N ATOM 0 HA LYS A 3 2.153 5.452 9.670 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.314 4.850 11.999 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.064 3.205 11.450 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.216 3.703 10.675 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.220 3.946 9.253 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.668 6.172 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.423 6.379 10.895 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.902 4.941 9.982 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.831 6.678 9.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.823 6.101 11.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 6.362 6.930 12.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.431 5.246 12.343 1.00 0.00 H new ATOM 57 N VAL A 4 -0.007 3.322 9.704 1.00 0.00 N ATOM 58 CA VAL A 4 -0.667 2.263 8.950 1.00 0.00 C ATOM 59 C VAL A 4 -0.361 2.461 7.470 1.00 0.00 C ATOM 60 O VAL A 4 -0.483 1.546 6.656 1.00 0.00 O ATOM 61 CB VAL A 4 -2.193 2.262 9.174 1.00 0.00 C ATOM 62 CG1 VAL A 4 -2.799 3.596 8.762 1.00 0.00 C ATOM 63 CG2 VAL A 4 -2.846 1.114 8.418 1.00 0.00 C ATOM 0 H VAL A 4 -0.628 3.891 10.279 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.289 1.301 9.297 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.382 2.119 10.238 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.876 3.573 8.928 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.357 4.396 9.356 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.599 3.776 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.922 1.131 8.589 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.646 1.220 7.352 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.438 0.167 8.771 1.00 0.00 H new ATOM 73 N SER A 5 0.071 3.682 7.159 1.00 0.00 N ATOM 74 CA SER A 5 0.453 4.084 5.818 1.00 0.00 C ATOM 75 C SER A 5 1.242 2.991 5.118 1.00 0.00 C ATOM 76 O SER A 5 1.167 2.831 3.902 1.00 0.00 O ATOM 77 CB SER A 5 1.298 5.353 5.913 1.00 0.00 C ATOM 78 OG SER A 5 1.416 5.992 4.653 1.00 0.00 O ATOM 0 H SER A 5 0.165 4.428 7.848 1.00 0.00 H new ATOM 0 HA SER A 5 -0.448 4.269 5.233 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.847 6.039 6.630 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.290 5.104 6.291 1.00 0.00 H new ATOM 0 HG SER A 5 1.961 6.801 4.746 1.00 0.00 H new ATOM 84 N LYS A 6 1.994 2.243 5.905 1.00 0.00 N ATOM 85 CA LYS A 6 2.801 1.151 5.380 1.00 0.00 C ATOM 86 C LYS A 6 1.904 0.105 4.737 1.00 0.00 C ATOM 87 O LYS A 6 2.112 -0.281 3.587 1.00 0.00 O ATOM 88 CB LYS A 6 3.641 0.520 6.492 1.00 0.00 C ATOM 89 CG LYS A 6 4.725 -0.416 5.981 1.00 0.00 C ATOM 90 CD LYS A 6 5.771 0.333 5.170 1.00 0.00 C ATOM 91 CE LYS A 6 5.466 0.280 3.682 1.00 0.00 C ATOM 92 NZ LYS A 6 6.230 -0.798 2.996 1.00 0.00 N ATOM 0 H LYS A 6 2.064 2.371 6.915 1.00 0.00 H new ATOM 0 HA LYS A 6 3.478 1.549 4.624 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.105 1.312 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.983 -0.032 7.164 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.204 -0.914 6.824 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.274 -1.194 5.365 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.811 1.372 5.497 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.755 -0.098 5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.398 0.117 3.536 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.707 1.241 3.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.994 -0.800 1.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.250 -0.629 3.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.981 -1.718 3.412 1.00 0.00 H new ATOM 106 N ARG A 7 0.888 -0.331 5.474 1.00 0.00 N ATOM 107 CA ARG A 7 -0.052 -1.309 4.950 1.00 0.00 C ATOM 108 C ARG A 7 -0.781 -0.713 3.756 1.00 0.00 C ATOM 109 O ARG A 7 -1.040 -1.394 2.764 1.00 0.00 O ATOM 110 CB ARG A 7 -1.055 -1.727 6.024 1.00 0.00 C ATOM 111 CG ARG A 7 -0.778 -3.100 6.614 1.00 0.00 C ATOM 112 CD ARG A 7 0.393 -3.065 7.582 1.00 0.00 C ATOM 113 NE ARG A 7 1.672 -3.262 6.902 1.00 0.00 N ATOM 114 CZ ARG A 7 2.789 -3.641 7.518 1.00 0.00 C ATOM 115 NH1 ARG A 7 2.791 -3.865 8.827 1.00 0.00 N ATOM 116 NH2 ARG A 7 3.908 -3.798 6.824 1.00 0.00 N ATOM 0 H ARG A 7 0.697 -0.024 6.428 1.00 0.00 H new ATOM 0 HA ARG A 7 0.498 -2.197 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.046 -0.988 6.825 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.057 -1.720 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.667 -3.461 7.130 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.567 -3.806 5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.403 -2.108 8.104 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.261 -3.839 8.338 1.00 0.00 H new ATOM 0 HE ARG A 7 1.710 -3.099 5.896 1.00 0.00 H new ATOM 0 HH11 ARG A 7 1.933 -3.747 9.366 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.650 -4.155 9.293 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.912 -3.628 5.818 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.764 -4.088 7.296 1.00 0.00 H new ATOM 130 N LEU A 8 -1.087 0.578 3.856 1.00 0.00 N ATOM 131 CA LEU A 8 -1.760 1.285 2.779 1.00 0.00 C ATOM 132 C LEU A 8 -0.850 1.337 1.562 1.00 0.00 C ATOM 133 O LEU A 8 -1.283 1.087 0.437 1.00 0.00 O ATOM 134 CB LEU A 8 -2.137 2.701 3.217 1.00 0.00 C ATOM 135 CG LEU A 8 -3.533 2.840 3.827 1.00 0.00 C ATOM 136 CD1 LEU A 8 -3.488 2.588 5.326 1.00 0.00 C ATOM 137 CD2 LEU A 8 -4.108 4.218 3.533 1.00 0.00 C ATOM 0 H LEU A 8 -0.878 1.152 4.673 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.676 0.753 2.524 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.403 3.047 3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.067 3.363 2.354 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.183 2.092 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.490 2.691 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.119 1.580 5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.823 3.312 5.797 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -5.101 4.299 3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.458 4.982 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.177 4.361 2.455 1.00 0.00 H new ATOM 149 N GLU A 9 0.424 1.647 1.798 1.00 0.00 N ATOM 150 CA GLU A 9 1.398 1.709 0.719 1.00 0.00 C ATOM 151 C GLU A 9 1.538 0.342 0.061 1.00 0.00 C ATOM 152 O GLU A 9 1.848 0.242 -1.126 1.00 0.00 O ATOM 153 CB GLU A 9 2.754 2.180 1.247 1.00 0.00 C ATOM 154 CG GLU A 9 3.697 2.664 0.157 1.00 0.00 C ATOM 155 CD GLU A 9 5.015 3.171 0.709 1.00 0.00 C ATOM 156 OE1 GLU A 9 5.846 2.336 1.124 1.00 0.00 O ATOM 157 OE2 GLU A 9 5.216 4.404 0.727 1.00 0.00 O ATOM 0 H GLU A 9 0.800 1.857 2.722 1.00 0.00 H new ATOM 0 HA GLU A 9 1.048 2.426 -0.024 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.595 2.986 1.963 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.228 1.361 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.889 1.849 -0.540 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.214 3.461 -0.409 1.00 0.00 H new ATOM 164 N LYS A 10 1.295 -0.712 0.839 1.00 0.00 N ATOM 165 CA LYS A 10 1.381 -2.071 0.323 1.00 0.00 C ATOM 166 C LYS A 10 0.235 -2.342 -0.643 1.00 0.00 C ATOM 167 O LYS A 10 0.409 -3.013 -1.660 1.00 0.00 O ATOM 168 CB LYS A 10 1.349 -3.082 1.471 1.00 0.00 C ATOM 169 CG LYS A 10 1.643 -4.509 1.034 1.00 0.00 C ATOM 170 CD LYS A 10 2.725 -5.146 1.891 1.00 0.00 C ATOM 171 CE LYS A 10 4.106 -4.939 1.290 1.00 0.00 C ATOM 172 NZ LYS A 10 4.200 -5.491 -0.090 1.00 0.00 N ATOM 0 H LYS A 10 1.038 -0.648 1.824 1.00 0.00 H new ATOM 0 HA LYS A 10 2.325 -2.178 -0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.077 -2.785 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.368 -3.051 1.944 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.732 -5.104 1.096 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.956 -4.513 -0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.695 -4.718 2.893 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.528 -6.213 1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.338 -3.874 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.853 -5.417 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.053 -6.081 -0.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.359 -6.069 -0.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.254 -4.709 -0.774 1.00 0.00 H new ATOM 186 N LEU A 11 -0.938 -1.808 -0.316 1.00 0.00 N ATOM 187 CA LEU A 11 -2.118 -1.981 -1.152 1.00 0.00 C ATOM 188 C LEU A 11 -1.979 -1.197 -2.453 1.00 0.00 C ATOM 189 O LEU A 11 -2.403 -1.656 -3.513 1.00 0.00 O ATOM 190 CB LEU A 11 -3.370 -1.526 -0.399 1.00 0.00 C ATOM 191 CG LEU A 11 -3.568 -2.170 0.974 1.00 0.00 C ATOM 192 CD1 LEU A 11 -4.393 -1.263 1.873 1.00 0.00 C ATOM 193 CD2 LEU A 11 -4.232 -3.532 0.832 1.00 0.00 C ATOM 0 H LEU A 11 -1.095 -1.251 0.524 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.213 -3.039 -1.395 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.327 -0.444 -0.273 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.244 -1.741 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.590 -2.311 1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.524 -1.737 2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.878 -0.311 2.000 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.369 -1.091 1.419 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.365 -3.976 1.818 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.204 -3.415 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.603 -4.182 0.223 1.00 0.00 H new