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+ -177:sc= 0 (180deg=-0.00772) 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 -6.485 -13.193 -1.803 1.00 0.00 N ATOM 112 CA VAL A 8 -5.361 -13.495 -2.677 1.00 0.00 C ATOM 113 C VAL A 8 -3.990 -13.260 -2.035 1.00 0.00 C ATOM 114 O VAL A 8 -2.978 -13.691 -2.582 1.00 0.00 O ATOM 115 CB VAL A 8 -5.500 -12.715 -3.993 1.00 0.00 C ATOM 116 CG1 VAL A 8 -4.561 -13.245 -5.075 1.00 0.00 C ATOM 117 CG2 VAL A 8 -6.930 -12.800 -4.527 1.00 0.00 C ATOM 0 HA VAL A 8 -5.401 -14.566 -2.878 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.239 -11.682 -3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.693 -12.664 -5.988 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.529 -13.158 -4.736 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.790 -14.292 -5.275 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.004 -12.240 -5.459 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.189 -13.843 -4.708 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.618 -12.377 -3.794 1.00 0.00 H new ATOM 127 N LYS A 9 -3.925 -12.584 -0.882 1.00 0.00 N ATOM 128 CA LYS A 9 -2.637 -12.284 -0.259 1.00 0.00 C ATOM 129 C LYS A 9 -1.892 -13.555 0.148 1.00 0.00 C ATOM 130 O LYS A 9 -0.700 -13.493 0.443 1.00 0.00 O ATOM 131 CB LYS A 9 -2.806 -11.359 0.946 1.00 0.00 C ATOM 132 CG LYS A 9 -3.455 -10.026 0.564 1.00 0.00 C ATOM 133 CD LYS A 9 -3.314 -9.006 1.699 1.00 0.00 C ATOM 134 CE LYS A 9 -3.969 -9.467 3.006 1.00 0.00 C ATOM 135 NZ LYS A 9 -5.436 -9.585 2.880 1.00 0.00 N1+ ATOM 0 H LYS A 9 -4.738 -12.240 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.036 -11.769 -1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.416 -11.855 1.700 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.832 -11.171 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.989 -9.636 -0.341 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.510 -10.182 0.338 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.256 -8.814 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.761 -8.062 1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.552 -10.430 3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.729 -8.760 3.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.843 -9.850 3.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.833 -8.673 2.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.666 -10.315 2.176 1.00 0.00 H new ATOM 149 N LYS A 10 -2.569 -14.708 0.161 1.00 0.00 N ATOM 150 CA LYS A 10 -1.927 -15.976 0.481 1.00 0.00 C ATOM 151 C LYS A 10 -0.938 -16.364 -0.619 1.00 0.00 C ATOM 152 O LYS A 10 -0.009 -17.126 -0.364 1.00 0.00 O ATOM 153 CB LYS A 10 -2.997 -17.059 0.668 1.00 0.00 C ATOM 154 CG LYS A 10 -3.770 -17.336 -0.621 1.00 0.00 C ATOM 155 CD LYS A 10 -4.866 -18.352 -0.319 1.00 0.00 C ATOM 156 CE LYS A 10 -5.853 -18.349 -1.475 1.00 0.00 C ATOM 157 NZ LYS A 10 -6.938 -19.323 -1.261 1.00 0.00 N1+ ATOM 0 H LYS A 10 -3.565 -14.783 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.368 -15.874 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.524 -17.979 1.011 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.693 -16.749 1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.204 -16.414 -1.008 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.099 -17.720 -1.390 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.437 -19.346 -0.189 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.372 -18.099 0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.276 -17.351 -1.591 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.330 -18.583 -2.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.594 -19.295 -2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.535 -20.278 -1.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.452 -19.084 -0.389 1.00 0.00 H new ATOM 171 N LEU A 11 -1.128 -15.841 -1.835 1.00 0.00 N ATOM 172 CA LEU A 11 -0.195 -16.059 -2.932 1.00 0.00 C ATOM 173 C LEU A 11 0.872 -14.970 -2.932 1.00 0.00 C ATOM 174 O LEU A 11 2.043 -15.247 -3.179 1.00 0.00 O ATOM 175 CB LEU A 11 -0.968 -16.070 -4.253 1.00 0.00 C ATOM 176 CG LEU A 11 -0.046 -16.225 -5.467 1.00 0.00 C ATOM 177 CD1 LEU A 11 0.701 -17.557 -5.430 1.00 0.00 C ATOM 178 CD2 LEU A 11 -0.888 -16.160 -6.743 1.00 0.00 C ATOM 0 H LEU A 11 -1.929 -15.259 -2.080 1.00 0.00 H new ATOM 0 HA LEU A 11 0.305 -17.020 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.690 -16.887 -4.242 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.535 -15.144 -4.347 1.00 0.00 H new ATOM 0 HG LEU A 11 0.688 -15.419 -5.448 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.347 -17.637 -6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.307 -17.609 -4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.017 -18.377 -5.433 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.240 -16.269 -7.613 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.623 -16.964 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.401 -15.200 -6.792 1.00 0.00 H new ATOM 190 N THR A 12 0.471 -13.723 -2.653 1.00 0.00 N ATOM 191 CA THR A 12 1.416 -12.614 -2.636 1.00 0.00 C ATOM 192 C THR A 12 2.426 -12.668 -1.501 1.00 0.00 C ATOM 193 O THR A 12 3.530 -12.150 -1.639 1.00 0.00 O ATOM 194 CB THR A 12 0.722 -11.251 -2.745 1.00 0.00 C ATOM 195 OG1 THR A 12 0.351 -10.794 -1.462 1.00 0.00 O ATOM 196 CG2 THR A 12 -0.518 -11.303 -3.636 1.00 0.00 C ATOM 0 H THR A 12 -0.492 -13.465 -2.439 1.00 0.00 H new ATOM 0 HA THR A 12 2.011 -12.740 -3.540 1.00 0.00 H new ATOM 0 HB THR A 12 1.435 -10.564 -3.200 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.090 -9.922 -1.540 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.975 -10.314 -3.682 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.232 -11.618 -4.640 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.233 -12.014 -3.223 1.00 0.00 H new ATOM 204 N LYS A 13 2.064 -13.298 -0.378 1.00 0.00 N ATOM 205 CA LYS A 13 2.980 -13.455 0.743 1.00 0.00 C ATOM 206 C LYS A 13 4.186 -14.290 0.315 1.00 0.00 C ATOM 207 O LYS A 13 5.285 -14.107 0.842 1.00 0.00 O ATOM 208 CB LYS A 13 2.224 -14.107 1.902 1.00 0.00 C ATOM 209 CG LYS A 13 3.119 -14.386 3.114 1.00 0.00 C ATOM 210 CD LYS A 13 3.731 -13.100 3.673 1.00 0.00 C ATOM 211 CE LYS A 13 4.541 -13.426 4.926 1.00 0.00 C ATOM 212 NZ LYS A 13 5.139 -12.211 5.507 1.00 0.00 N1+ ATOM 0 H LYS A 13 1.141 -13.706 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 13 3.355 -12.485 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.403 -13.458 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.781 -15.043 1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.536 -14.879 3.891 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.915 -15.074 2.828 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.371 -12.633 2.924 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.945 -12.384 3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.897 -13.906 5.663 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.328 -14.139 4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.683 -12.464 6.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.771 -11.768 4.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.385 -11.542 5.765 1.00 0.00 H new ATOM 226 N ALA A 14 3.993 -15.203 -0.640 1.00 0.00 N ATOM 227 CA ALA A 14 5.084 -16.003 -1.177 1.00 0.00 C ATOM 228 C ALA A 14 5.827 -15.245 -2.278 1.00 0.00 C ATOM 229 O ALA A 14 7.040 -15.388 -2.406 1.00 0.00 O ATOM 230 CB ALA A 14 4.515 -17.312 -1.720 1.00 0.00 C ATOM 0 H ALA A 14 3.084 -15.404 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 14 5.800 -16.215 -0.382 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.324 -17.920 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.021 -17.856 -0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.794 -17.096 -2.508 1.00 0.00 H new ATOM 236 N ILE A 15 5.117 -14.442 -3.077 1.00 0.00 N ATOM 237 CA ILE A 15 5.731 -13.707 -4.176 1.00 0.00 C ATOM 238 C ILE A 15 6.642 -12.594 -3.663 1.00 0.00 C ATOM 239 O ILE A 15 7.666 -12.302 -4.281 1.00 0.00 O ATOM 240 CB ILE A 15 4.634 -13.154 -5.097 1.00 0.00 C ATOM 241 CG1 ILE A 15 3.965 -14.328 -5.822 1.00 0.00 C ATOM 242 CG2 ILE A 15 5.213 -12.164 -6.116 1.00 0.00 C ATOM 243 CD1 ILE A 15 2.693 -13.893 -6.550 1.00 0.00 C ATOM 0 H ILE A 15 4.114 -14.287 -2.979 1.00 0.00 H new ATOM 0 HA ILE A 15 6.360 -14.389 -4.748 1.00 0.00 H new ATOM 0 HB ILE A 15 3.901 -12.616 -4.496 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.664 -14.760 -6.538 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.723 -15.110 -5.102 1.00 0.00 H new ATOM 0 HG21 ILE A 15 4.413 -11.789 -6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.678 -11.330 -5.590 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.960 -12.668 -6.729 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.249 -14.753 -7.051 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.983 -13.486 -5.830 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.939 -13.130 -7.288 1.00 0.00 H new ATOM 255 N LEU A 16 6.292 -11.963 -2.538 1.00 0.00 N ATOM 256 CA LEU A 16 7.125 -10.917 -1.965 1.00 0.00 C ATOM 257 C LEU A 16 8.423 -11.516 -1.418 1.00 0.00 C ATOM 258 O LEU A 16 9.376 -10.780 -1.182 1.00 0.00 O ATOM 259 CB LEU A 16 6.346 -10.181 -0.869 1.00 0.00 C ATOM 260 CG LEU A 16 5.669 -8.917 -1.410 1.00 0.00 C ATOM 261 CD1 LEU A 16 4.649 -9.217 -2.509 1.00 0.00 C ATOM 262 CD2 LEU A 16 4.946 -8.212 -0.264 1.00 0.00 C ATOM 0 H LEU A 16 5.440 -12.161 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 16 7.391 -10.198 -2.740 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.592 -10.846 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.023 -9.913 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 16 6.451 -8.291 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.201 -8.285 -2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.147 -9.711 -3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.870 -9.869 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.461 -7.311 -0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.195 -8.880 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.666 -7.942 0.509 1.00 0.00 H new ATOM 274 N ALA A 17 8.470 -12.836 -1.215 1.00 0.00 N ATOM 275 CA ALA A 17 9.680 -13.508 -0.764 1.00 0.00 C ATOM 276 C ALA A 17 10.560 -13.934 -1.940 1.00 0.00 C ATOM 277 O ALA A 17 11.742 -14.216 -1.752 1.00 0.00 O ATOM 278 CB ALA A 17 9.281 -14.728 0.064 1.00 0.00 C ATOM 0 H ALA A 17 7.675 -13.459 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 17 10.263 -12.814 -0.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.178 -15.242 0.409 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.693 -14.408 0.924 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.687 -15.406 -0.550 1.00 0.00 H new ATOM 284 N VAL A 18 9.992 -13.980 -3.152 1.00 0.00 N ATOM 285 CA VAL A 18 10.731 -14.373 -4.346 1.00 0.00 C ATOM 286 C VAL A 18 11.551 -13.181 -4.848 1.00 0.00 C ATOM 287 O VAL A 18 12.445 -13.347 -5.677 1.00 0.00 O ATOM 288 CB VAL A 18 9.728 -14.849 -5.406 1.00 0.00 C ATOM 289 CG1 VAL A 18 10.364 -15.028 -6.786 1.00 0.00 C ATOM 290 CG2 VAL A 18 9.146 -16.200 -4.987 1.00 0.00 C ATOM 0 H VAL A 18 9.014 -13.747 -3.326 1.00 0.00 H new ATOM 0 HA VAL A 18 11.421 -15.188 -4.126 1.00 0.00 H new ATOM 0 HB VAL A 18 8.960 -14.079 -5.476 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.607 -15.366 -7.494 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.777 -14.077 -7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.161 -15.769 -6.726 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.434 -16.538 -5.739 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.950 -16.930 -4.895 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.639 -16.096 -4.028 1.00 0.00 H new