USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 107 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+ -173:sc= 0 (180deg=-0.0409) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 111 N VAL A 8 -6.501 -13.453 -1.455 1.00 0.00 N ATOM 112 CA VAL A 8 -5.504 -13.637 -2.512 1.00 0.00 C ATOM 113 C VAL A 8 -4.102 -13.321 -1.997 1.00 0.00 C ATOM 114 O VAL A 8 -3.116 -13.717 -2.614 1.00 0.00 O ATOM 115 CB VAL A 8 -5.873 -12.749 -3.714 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.834 -12.831 -4.831 1.00 0.00 C ATOM 117 CG2 VAL A 8 -7.220 -13.196 -4.288 1.00 0.00 C ATOM 0 HA VAL A 8 -5.502 -14.679 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.917 -11.722 -3.352 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.137 -12.188 -5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.866 -12.503 -4.452 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.757 -13.860 -5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.480 -12.566 -5.139 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.151 -14.234 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.990 -13.106 -3.522 1.00 0.00 H new ATOM 127 N LYS A 9 -3.987 -12.615 -0.865 1.00 0.00 N ATOM 128 CA LYS A 9 -2.689 -12.284 -0.295 1.00 0.00 C ATOM 129 C LYS A 9 -1.918 -13.541 0.117 1.00 0.00 C ATOM 130 O LYS A 9 -0.720 -13.460 0.385 1.00 0.00 O ATOM 131 CB LYS A 9 -2.856 -11.353 0.907 1.00 0.00 C ATOM 132 CG LYS A 9 -3.589 -10.065 0.514 1.00 0.00 C ATOM 133 CD LYS A 9 -3.623 -9.080 1.688 1.00 0.00 C ATOM 134 CE LYS A 9 -4.428 -9.614 2.879 1.00 0.00 C ATOM 135 NZ LYS A 9 -5.864 -9.742 2.568 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.782 -12.265 -0.331 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.111 -11.773 -1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.412 -11.865 1.693 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.877 -11.106 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.092 -9.604 -0.339 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.606 -10.301 0.201 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.603 -8.867 2.009 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.056 -8.137 1.354 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.034 -10.586 3.175 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.301 -8.946 3.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.386 -9.992 3.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.221 -8.838 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.000 -10.487 1.855 1.00 0.00 H new ATOM 149 N LYS A 10 -2.581 -14.704 0.166 1.00 0.00 N ATOM 150 CA LYS A 10 -1.910 -15.959 0.493 1.00 0.00 C ATOM 151 C LYS A 10 -0.955 -16.344 -0.632 1.00 0.00 C ATOM 152 O LYS A 10 0.016 -17.061 -0.399 1.00 0.00 O ATOM 153 CB LYS A 10 -2.951 -17.060 0.720 1.00 0.00 C ATOM 154 CG LYS A 10 -3.663 -17.461 -0.569 1.00 0.00 C ATOM 155 CD LYS A 10 -4.794 -18.426 -0.228 1.00 0.00 C ATOM 156 CE LYS A 10 -5.725 -18.525 -1.426 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.837 -19.456 -1.164 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.580 -14.797 -0.017 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.333 -15.833 1.409 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.463 -17.935 1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.687 -16.716 1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.059 -16.578 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.961 -17.931 -1.257 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.391 -19.408 0.020 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.340 -18.075 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.122 -17.538 -1.663 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.164 -18.861 -2.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.455 -19.502 -1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.457 -20.403 -0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.385 -19.121 -0.346 1.00 0.00 H new ATOM 171 N LEU A 11 -1.232 -15.866 -1.851 1.00 0.00 N ATOM 172 CA LEU A 11 -0.353 -16.069 -2.989 1.00 0.00 C ATOM 173 C LEU A 11 0.734 -15.002 -2.988 1.00 0.00 C ATOM 174 O LEU A 11 1.900 -15.300 -3.229 1.00 0.00 O ATOM 175 CB LEU A 11 -1.157 -15.937 -4.286 1.00 0.00 C ATOM 176 CG LEU A 11 -2.120 -17.104 -4.508 1.00 0.00 C ATOM 177 CD1 LEU A 11 -2.922 -16.815 -5.774 1.00 0.00 C ATOM 178 CD2 LEU A 11 -1.338 -18.401 -4.696 1.00 0.00 C ATOM 0 H LEU A 11 -2.072 -15.330 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 11 0.093 -17.061 -2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.722 -15.005 -4.265 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.469 -15.874 -5.129 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.778 -17.214 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.619 -17.633 -5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.478 -15.886 -5.648 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.243 -16.720 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.033 -19.226 -4.853 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.683 -18.309 -5.562 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.739 -18.597 -3.807 1.00 0.00 H new ATOM 190 N THR A 12 0.351 -13.753 -2.710 1.00 0.00 N ATOM 191 CA THR A 12 1.296 -12.654 -2.772 1.00 0.00 C ATOM 192 C THR A 12 2.355 -12.671 -1.675 1.00 0.00 C ATOM 193 O THR A 12 3.463 -12.185 -1.889 1.00 0.00 O ATOM 194 CB THR A 12 0.597 -11.298 -2.890 1.00 0.00 C ATOM 195 OG1 THR A 12 0.281 -10.807 -1.606 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.680 -11.376 -3.729 1.00 0.00 C ATOM 0 H THR A 12 -0.597 -13.487 -2.444 1.00 0.00 H new ATOM 0 HA THR A 12 1.854 -12.812 -3.695 1.00 0.00 H new ATOM 0 HB THR A 12 1.288 -10.622 -3.394 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.165 -9.938 -1.689 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.140 -10.389 -3.784 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.434 -11.718 -4.734 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.376 -12.076 -3.267 1.00 0.00 H new ATOM 204 N LYS A 13 2.026 -13.225 -0.505 1.00 0.00 N ATOM 205 CA LYS A 13 2.975 -13.308 0.599 1.00 0.00 C ATOM 206 C LYS A 13 4.192 -14.145 0.200 1.00 0.00 C ATOM 207 O LYS A 13 5.290 -13.911 0.700 1.00 0.00 O ATOM 208 CB LYS A 13 2.267 -13.901 1.821 1.00 0.00 C ATOM 209 CG LYS A 13 3.229 -14.054 3.003 1.00 0.00 C ATOM 210 CD LYS A 13 2.488 -14.496 4.269 1.00 0.00 C ATOM 211 CE LYS A 13 1.822 -15.860 4.072 1.00 0.00 C ATOM 212 NZ LYS A 13 1.153 -16.298 5.313 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.109 -13.622 -0.302 1.00 0.00 H new ATOM 0 HA LYS A 13 3.336 -12.310 0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.434 -13.259 2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.846 -14.873 1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.999 -14.785 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.736 -13.107 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.187 -14.547 5.104 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.733 -13.754 4.530 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.095 -15.802 3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.570 -16.596 3.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.708 -17.225 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.854 -16.374 6.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.425 -15.604 5.579 1.00 0.00 H new ATOM 226 N ALA A 14 4.003 -15.116 -0.697 1.00 0.00 N ATOM 227 CA ALA A 14 5.097 -15.931 -1.193 1.00 0.00 C ATOM 228 C ALA A 14 5.860 -15.204 -2.300 1.00 0.00 C ATOM 229 O ALA A 14 7.053 -15.444 -2.482 1.00 0.00 O ATOM 230 CB ALA A 14 4.532 -17.251 -1.718 1.00 0.00 C ATOM 0 H ALA A 14 3.093 -15.352 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 14 5.796 -16.126 -0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.346 -17.871 -2.093 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.019 -17.774 -0.911 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.827 -17.050 -2.525 1.00 0.00 H new ATOM 236 N ILE A 15 5.188 -14.319 -3.042 1.00 0.00 N ATOM 237 CA ILE A 15 5.822 -13.593 -4.136 1.00 0.00 C ATOM 238 C ILE A 15 6.783 -12.535 -3.598 1.00 0.00 C ATOM 239 O ILE A 15 7.817 -12.281 -4.211 1.00 0.00 O ATOM 240 CB ILE A 15 4.744 -12.982 -5.042 1.00 0.00 C ATOM 241 CG1 ILE A 15 4.005 -14.122 -5.760 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.369 -12.028 -6.065 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.812 -13.620 -6.571 1.00 0.00 C ATOM 0 H ILE A 15 4.204 -14.091 -2.901 1.00 0.00 H new ATOM 0 HA ILE A 15 6.415 -14.285 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 15 4.044 -12.407 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.698 -14.641 -6.422 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.661 -14.849 -5.024 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.586 -11.607 -6.696 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.886 -11.223 -5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.080 -12.574 -6.685 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.323 -14.463 -7.059 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.103 -13.124 -5.907 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.157 -12.914 -7.326 1.00 0.00 H new ATOM 255 N LEU A 16 6.461 -11.913 -2.459 1.00 0.00 N ATOM 256 CA LEU A 16 7.353 -10.929 -1.864 1.00 0.00 C ATOM 257 C LEU A 16 8.635 -11.607 -1.383 1.00 0.00 C ATOM 258 O LEU A 16 9.662 -10.946 -1.256 1.00 0.00 O ATOM 259 CB LEU A 16 6.658 -10.216 -0.697 1.00 0.00 C ATOM 260 CG LEU A 16 5.888 -8.969 -1.150 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.660 -9.314 -1.990 1.00 0.00 C ATOM 262 CD2 LEU A 16 5.426 -8.194 0.082 1.00 0.00 C ATOM 0 H LEU A 16 5.598 -12.075 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 16 7.610 -10.187 -2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.970 -10.907 -0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.402 -9.930 0.046 1.00 0.00 H new ATOM 0 HG LEU A 16 6.563 -8.376 -1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.151 -8.396 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.970 -9.859 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.981 -9.933 -1.404 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.878 -7.306 -0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.777 -8.826 0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.294 -7.896 0.671 1.00 0.00 H new ATOM 274 N ALA A 17 8.584 -12.916 -1.115 1.00 0.00 N ATOM 275 CA ALA A 17 9.766 -13.658 -0.710 1.00 0.00 C ATOM 276 C ALA A 17 10.636 -13.983 -1.920 1.00 0.00 C ATOM 277 O ALA A 17 11.848 -14.126 -1.779 1.00 0.00 O ATOM 278 CB ALA A 17 9.336 -14.939 -0.005 1.00 0.00 C ATOM 0 H ALA A 17 7.734 -13.477 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 17 10.356 -13.048 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.219 -15.500 0.301 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.742 -14.689 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.739 -15.546 -0.685 1.00 0.00 H new ATOM 284 N VAL A 18 10.031 -14.099 -3.109 1.00 0.00 N ATOM 285 CA VAL A 18 10.773 -14.369 -4.329 1.00 0.00 C ATOM 286 C VAL A 18 11.494 -13.091 -4.749 1.00 0.00 C ATOM 287 O VAL A 18 12.571 -13.158 -5.345 1.00 0.00 O ATOM 288 CB VAL A 18 9.799 -14.824 -5.422 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.476 -14.906 -6.789 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.244 -16.210 -5.080 1.00 0.00 C ATOM 0 H VAL A 18 9.024 -14.008 -3.243 1.00 0.00 H new ATOM 0 HA VAL A 18 11.506 -15.159 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 18 8.999 -14.085 -5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.751 -15.232 -7.535 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.862 -13.924 -7.063 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.298 -15.620 -6.746 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.553 -16.528 -5.860 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.065 -16.924 -5.010 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.719 -16.166 -4.126 1.00 0.00 H new