USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 166:sc= -0.0136 (180deg=-0.435) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= -0.389 (180deg=-1.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.548 -1.950 1.840 1.00 0.00 N ATOM 127 CA LEU A 8 13.614 -2.814 1.340 1.00 0.00 C ATOM 128 C LEU A 8 14.902 -2.011 1.181 1.00 0.00 C ATOM 129 O LEU A 8 16.003 -2.566 1.187 1.00 0.00 O ATOM 130 CB LEU A 8 13.222 -3.415 -0.013 1.00 0.00 C ATOM 131 CG LEU A 8 12.059 -4.396 0.175 1.00 0.00 C ATOM 132 CD1 LEU A 8 10.892 -4.001 -0.737 1.00 0.00 C ATOM 133 CD2 LEU A 8 12.525 -5.814 -0.174 1.00 0.00 C ATOM 0 HA LEU A 8 13.772 -3.620 2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.934 -2.623 -0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.076 -3.929 -0.455 1.00 0.00 H new ATOM 0 HG LEU A 8 11.728 -4.366 1.213 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.069 -4.702 -0.599 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.558 -2.995 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.218 -4.025 -1.777 1.00 0.00 H new ATOM 0 HD21 LEU A 8 11.698 -6.512 -0.040 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.860 -5.842 -1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 8 13.349 -6.098 0.481 1.00 0.00 H new ATOM 145 N LEU A 9 14.748 -0.700 1.033 1.00 0.00 N ATOM 146 CA LEU A 9 15.891 0.189 0.855 1.00 0.00 C ATOM 147 C LEU A 9 16.884 0.043 2.001 1.00 0.00 C ATOM 148 O LEU A 9 18.067 0.338 1.841 1.00 0.00 O ATOM 149 CB LEU A 9 15.411 1.647 0.776 1.00 0.00 C ATOM 150 CG LEU A 9 16.347 2.458 -0.123 1.00 0.00 C ATOM 151 CD1 LEU A 9 16.142 2.056 -1.590 1.00 0.00 C ATOM 152 CD2 LEU A 9 16.047 3.947 0.049 1.00 0.00 C ATOM 0 H LEU A 9 13.843 -0.229 1.033 1.00 0.00 H new ATOM 0 HA LEU A 9 16.392 -0.086 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.395 1.683 0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.383 2.084 1.774 1.00 0.00 H new ATOM 0 HG LEU A 9 17.381 2.258 0.158 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.812 2.638 -2.224 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.359 0.995 -1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 9 15.109 2.250 -1.879 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.712 4.528 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.012 4.144 -0.230 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.203 4.232 1.089 1.00 0.00 H new ATOM 164 N LYS A 10 16.413 -0.416 3.154 1.00 0.00 N ATOM 165 CA LYS A 10 17.297 -0.585 4.296 1.00 0.00 C ATOM 166 C LYS A 10 18.412 -1.558 3.942 1.00 0.00 C ATOM 167 O LYS A 10 19.555 -1.390 4.364 1.00 0.00 O ATOM 168 CB LYS A 10 16.514 -1.127 5.487 1.00 0.00 C ATOM 169 CG LYS A 10 15.204 -0.356 5.647 1.00 0.00 C ATOM 170 CD LYS A 10 14.285 -1.137 6.585 1.00 0.00 C ATOM 171 CE LYS A 10 15.030 -1.455 7.883 1.00 0.00 C ATOM 172 NZ LYS A 10 15.480 -0.186 8.518 1.00 0.00 N1+ ATOM 0 H LYS A 10 15.440 -0.674 3.320 1.00 0.00 H new ATOM 0 HA LYS A 10 17.725 0.383 4.557 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.306 -2.187 5.344 1.00 0.00 H new ATOM 0 HB3 LYS A 10 17.110 -1.039 6.395 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.398 0.638 6.050 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.726 -0.219 4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.389 -0.555 6.801 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.958 -2.060 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.379 -2.004 8.563 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.888 -2.095 7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.771 -0.373 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.285 0.202 7.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.699 0.501 8.513 1.00 0.00 H new ATOM 186 N LYS A 11 18.069 -2.575 3.162 1.00 0.00 N ATOM 187 CA LYS A 11 19.038 -3.573 2.749 1.00 0.00 C ATOM 188 C LYS A 11 19.904 -3.016 1.634 1.00 0.00 C ATOM 189 O LYS A 11 21.114 -3.249 1.585 1.00 0.00 O ATOM 190 CB LYS A 11 18.318 -4.833 2.257 1.00 0.00 C ATOM 191 CG LYS A 11 17.743 -5.607 3.450 1.00 0.00 C ATOM 192 CD LYS A 11 16.838 -4.692 4.282 1.00 0.00 C ATOM 193 CE LYS A 11 15.845 -5.533 5.080 1.00 0.00 C ATOM 194 NZ LYS A 11 15.086 -6.413 4.151 1.00 0.00 N1+ ATOM 0 H LYS A 11 17.126 -2.728 2.804 1.00 0.00 H new ATOM 0 HA LYS A 11 19.666 -3.830 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.517 -4.560 1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 11 19.012 -5.465 1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 11 17.176 -6.468 3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.553 -5.991 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.441 -4.086 4.958 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.303 -4.003 3.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.373 -6.135 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.160 -4.885 5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.115 -6.533 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.061 -5.980 3.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.551 -7.342 4.095 1.00 0.00 H new ATOM 208 N LEU A 12 19.270 -2.280 0.737 1.00 0.00 N ATOM 209 CA LEU A 12 19.974 -1.686 -0.387 1.00 0.00 C ATOM 210 C LEU A 12 20.830 -0.508 0.063 1.00 0.00 C ATOM 211 O LEU A 12 21.820 -0.179 -0.587 1.00 0.00 O ATOM 212 CB LEU A 12 18.970 -1.206 -1.440 1.00 0.00 C ATOM 213 CG LEU A 12 17.952 -2.315 -1.734 1.00 0.00 C ATOM 214 CD1 LEU A 12 16.985 -1.849 -2.823 1.00 0.00 C ATOM 215 CD2 LEU A 12 18.675 -3.577 -2.214 1.00 0.00 C ATOM 0 H LEU A 12 18.270 -2.080 0.765 1.00 0.00 H new ATOM 0 HA LEU A 12 20.624 -2.448 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.456 -0.313 -1.084 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.494 -0.929 -2.355 1.00 0.00 H new ATOM 0 HG LEU A 12 17.401 -2.538 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.263 -2.639 -3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.459 -0.956 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.543 -1.620 -3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.944 -4.359 -2.420 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.233 -3.353 -3.123 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.363 -3.918 -1.441 1.00 0.00 H new ATOM 227 N ARG A 13 20.443 0.139 1.161 1.00 0.00 N ATOM 228 CA ARG A 13 21.186 1.300 1.631 1.00 0.00 C ATOM 229 C ARG A 13 22.632 0.928 1.932 1.00 0.00 C ATOM 230 O ARG A 13 23.547 1.666 1.579 1.00 0.00 O ATOM 231 CB ARG A 13 20.508 1.917 2.877 1.00 0.00 C ATOM 232 CG ARG A 13 20.885 1.159 4.157 1.00 0.00 C ATOM 233 CD ARG A 13 22.020 1.900 4.877 1.00 0.00 C ATOM 234 NE ARG A 13 21.468 2.953 5.725 1.00 0.00 N ATOM 235 CZ ARG A 13 22.163 4.053 6.030 1.00 0.00 C ATOM 236 NH1 ARG A 13 21.615 4.976 6.768 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 23.394 4.197 5.615 1.00 0.00 N ATOM 0 H ARG A 13 19.636 -0.116 1.730 1.00 0.00 H new ATOM 0 HA ARG A 13 21.185 2.048 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.802 2.962 2.972 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.426 1.901 2.749 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.018 1.076 4.812 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.197 0.144 3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.597 1.200 5.481 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.705 2.331 4.147 1.00 0.00 H new ATOM 0 HE ARG A 13 20.524 2.846 6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.661 4.857 7.109 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.140 5.818 7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.832 3.466 5.054 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.917 5.040 5.853 1.00 0.00 H new ATOM 251 N LEU A 14 22.850 -0.220 2.551 1.00 0.00 N ATOM 252 CA LEU A 14 24.210 -0.644 2.852 1.00 0.00 C ATOM 253 C LEU A 14 24.976 -0.881 1.558 1.00 0.00 C ATOM 254 O LEU A 14 26.202 -0.925 1.554 1.00 0.00 O ATOM 255 CB LEU A 14 24.199 -1.932 3.680 1.00 0.00 C ATOM 256 CG LEU A 14 23.209 -1.798 4.840 1.00 0.00 C ATOM 257 CD1 LEU A 14 22.149 -2.891 4.720 1.00 0.00 C ATOM 258 CD2 LEU A 14 23.951 -1.951 6.168 1.00 0.00 C ATOM 0 H LEU A 14 22.119 -0.866 2.851 1.00 0.00 H new ATOM 0 HA LEU A 14 24.698 0.143 3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 14 23.922 -2.777 3.050 1.00 0.00 H new ATOM 0 HB3 LEU A 14 25.198 -2.136 4.065 1.00 0.00 H new ATOM 0 HG LEU A 14 22.734 -0.818 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 14 21.440 -2.802 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.621 -2.783 3.773 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.629 -3.869 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 14 23.245 -1.855 6.993 1.00 0.00 H new ATOM 0 HD22 LEU A 14 24.426 -2.931 6.209 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.712 -1.176 6.251 1.00 0.00 H new ATOM 270 N LYS A 15 24.242 -1.051 0.465 1.00 0.00 N ATOM 271 CA LYS A 15 24.871 -1.299 -0.831 1.00 0.00 C ATOM 272 C LYS A 15 25.215 0.005 -1.556 1.00 0.00 C ATOM 273 O LYS A 15 26.278 0.121 -2.167 1.00 0.00 O ATOM 274 CB LYS A 15 23.939 -2.138 -1.709 1.00 0.00 C ATOM 275 CG LYS A 15 23.372 -3.325 -0.906 1.00 0.00 C ATOM 276 CD LYS A 15 24.478 -4.356 -0.654 1.00 0.00 C ATOM 277 CE LYS A 15 24.820 -4.394 0.835 1.00 0.00 C ATOM 278 NZ LYS A 15 25.716 -5.548 1.108 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.223 -1.023 0.447 1.00 0.00 H new ATOM 0 HA LYS A 15 25.800 -1.839 -0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.123 -1.518 -2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.482 -2.506 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.966 -2.974 0.043 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.550 -3.786 -1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.152 -5.341 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 15 25.365 -4.101 -1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 15 25.306 -3.464 1.131 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.908 -4.480 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 25.949 -5.574 2.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 25.236 -6.431 0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 26.590 -5.447 0.554 1.00 0.00 H new ATOM 292 N ILE A 16 24.310 0.978 -1.507 1.00 0.00 N ATOM 293 CA ILE A 16 24.539 2.244 -2.182 1.00 0.00 C ATOM 294 C ILE A 16 25.144 3.260 -1.218 1.00 0.00 C ATOM 295 O ILE A 16 25.772 4.230 -1.639 1.00 0.00 O ATOM 296 CB ILE A 16 23.214 2.758 -2.794 1.00 0.00 C ATOM 297 CG1 ILE A 16 22.782 4.089 -2.161 1.00 0.00 C ATOM 298 CG2 ILE A 16 22.093 1.730 -2.597 1.00 0.00 C ATOM 299 CD1 ILE A 16 22.320 3.863 -0.721 1.00 0.00 C ATOM 0 H ILE A 16 23.421 0.913 -1.011 1.00 0.00 H new ATOM 0 HA ILE A 16 25.253 2.097 -2.993 1.00 0.00 H new ATOM 0 HB ILE A 16 23.391 2.912 -3.858 1.00 0.00 H new ATOM 0 HG12 ILE A 16 23.613 4.795 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 16 21.975 4.533 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 16 21.170 2.110 -3.034 1.00 0.00 H new ATOM 0 HG22 ILE A 16 22.367 0.795 -3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 16 21.944 1.554 -1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 16 22.016 4.814 -0.283 1.00 0.00 H new ATOM 0 HD12 ILE A 16 21.476 3.174 -0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.138 3.440 -0.138 1.00 0.00 H new ATOM 311 N ALA A 17 24.952 3.025 0.072 1.00 0.00 N ATOM 312 CA ALA A 17 25.481 3.916 1.100 1.00 0.00 C ATOM 313 C ALA A 17 26.719 3.310 1.742 1.00 0.00 C ATOM 314 O ALA A 17 27.139 3.735 2.819 1.00 0.00 O ATOM 315 CB ALA A 17 24.431 4.177 2.184 1.00 0.00 C ATOM 0 H ALA A 17 24.434 2.225 0.434 1.00 0.00 H new ATOM 0 HA ALA A 17 25.744 4.859 0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 17 24.846 4.843 2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.552 4.640 1.735 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.146 3.233 2.649 1.00 0.00 H new ATOM 321 N PHE A 18 27.301 2.312 1.085 1.00 0.00 N ATOM 322 CA PHE A 18 28.485 1.664 1.614 1.00 0.00 C ATOM 323 C PHE A 18 29.623 2.659 1.645 1.00 0.00 C ATOM 324 O PHE A 18 30.631 2.456 2.322 1.00 0.00 O ATOM 325 CB PHE A 18 28.871 0.478 0.725 1.00 0.00 C ATOM 326 CG PHE A 18 29.746 -0.484 1.502 1.00 0.00 C ATOM 327 CD1 PHE A 18 29.194 -1.647 2.058 1.00 0.00 C ATOM 328 CD2 PHE A 18 31.109 -0.213 1.668 1.00 0.00 C ATOM 329 CE1 PHE A 18 30.000 -2.530 2.783 1.00 0.00 C ATOM 330 CE2 PHE A 18 31.916 -1.100 2.394 1.00 0.00 C ATOM 331 CZ PHE A 18 31.360 -2.260 2.950 1.00 0.00 C ATOM 0 H PHE A 18 26.972 1.940 0.194 1.00 0.00 H new ATOM 0 HA PHE A 18 28.280 1.303 2.622 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.974 -0.033 0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.401 0.832 -0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.144 -1.861 1.926 1.00 0.00 H new ATOM 0 HD2 PHE A 18 31.539 0.679 1.237 1.00 0.00 H new ATOM 0 HE1 PHE A 18 29.570 -3.422 3.214 1.00 0.00 H new ATOM 0 HE2 PHE A 18 32.967 -0.889 2.525 1.00 0.00 H new ATOM 0 HZ PHE A 18 31.983 -2.944 3.507 1.00 0.00 H new