USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0629 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.599 -2.313 0.536 1.00 41.11 N ATOM 107 CA TYR A 6 -4.046 -2.093 -0.795 1.00 74.14 C ATOM 108 C TYR A 6 -2.940 -1.043 -0.760 1.00 13.14 C ATOM 109 O TYR A 6 -1.848 -1.256 -1.287 1.00 23.32 O ATOM 110 CB TYR A 6 -5.148 -1.656 -1.762 1.00 74.52 C ATOM 111 CG TYR A 6 -6.490 -2.294 -1.479 1.00 10.54 C ATOM 112 CD1 TYR A 6 -6.793 -3.563 -1.957 1.00 13.54 C ATOM 113 CD2 TYR A 6 -7.455 -1.626 -0.734 1.00 24.43 C ATOM 114 CE1 TYR A 6 -8.018 -4.148 -1.701 1.00 20.43 C ATOM 115 CE2 TYR A 6 -8.681 -2.205 -0.472 1.00 33.13 C ATOM 116 CZ TYR A 6 -8.958 -3.466 -0.957 1.00 73.04 C ATOM 117 OH TYR A 6 -10.180 -4.045 -0.700 1.00 24.33 O ATOM 0 HA TYR A 6 -3.618 -3.033 -1.142 1.00 74.14 H new ATOM 0 HB2 TYR A 6 -5.253 -0.572 -1.714 1.00 74.52 H new ATOM 0 HB3 TYR A 6 -4.845 -1.902 -2.780 1.00 74.52 H new ATOM 0 HD1 TYR A 6 -6.059 -4.101 -2.538 1.00 13.54 H new ATOM 0 HD2 TYR A 6 -7.242 -0.638 -0.354 1.00 24.43 H new ATOM 0 HE1 TYR A 6 -8.239 -5.134 -2.082 1.00 20.43 H new ATOM 0 HE2 TYR A 6 -9.419 -1.673 0.110 1.00 33.13 H new ATOM 0 HH TYR A 6 -10.725 -3.433 -0.162 1.00 24.33 H new ATOM 127 N LEU A 7 -3.231 0.092 -0.134 1.00 15.04 N ATOM 128 CA LEU A 7 -2.262 1.177 -0.027 1.00 15.30 C ATOM 129 C LEU A 7 -1.080 0.768 0.845 1.00 63.54 C ATOM 130 O LEU A 7 0.009 1.333 0.737 1.00 34.41 O ATOM 131 CB LEU A 7 -2.928 2.427 0.552 1.00 74.12 C ATOM 132 CG LEU A 7 -3.890 3.167 -0.379 1.00 0.14 C ATOM 133 CD1 LEU A 7 -3.227 3.448 -1.718 1.00 62.41 C ATOM 134 CD2 LEU A 7 -5.168 2.365 -0.572 1.00 35.21 C ATOM 0 H LEU A 7 -4.130 0.285 0.307 1.00 15.04 H new ATOM 0 HA LEU A 7 -1.892 1.400 -1.028 1.00 15.30 H new ATOM 0 HB2 LEU A 7 -3.473 2.140 1.452 1.00 74.12 H new ATOM 0 HB3 LEU A 7 -2.146 3.121 0.860 1.00 74.12 H new ATOM 0 HG LEU A 7 -4.149 4.120 0.081 1.00 0.14 H new ATOM 0 HD11 LEU A 7 -3.927 3.975 -2.367 1.00 62.41 H new ATOM 0 HD12 LEU A 7 -2.341 4.064 -1.563 1.00 62.41 H new ATOM 0 HD13 LEU A 7 -2.937 2.507 -2.185 1.00 62.41 H new ATOM 0 HD21 LEU A 7 -5.841 2.907 -1.237 1.00 35.21 H new ATOM 0 HD22 LEU A 7 -4.927 1.396 -1.010 1.00 35.21 H new ATOM 0 HD23 LEU A 7 -5.653 2.216 0.393 1.00 35.21 H new ATOM 146 N SER A 8 -1.300 -0.220 1.706 1.00 33.23 N ATOM 147 CA SER A 8 -0.253 -0.705 2.598 1.00 71.13 C ATOM 148 C SER A 8 0.985 -1.119 1.807 1.00 14.04 C ATOM 149 O SER A 8 2.100 -1.109 2.328 1.00 20.22 O ATOM 150 CB SER A 8 -0.764 -1.887 3.423 1.00 22.53 C ATOM 151 OG SER A 8 -0.478 -3.118 2.782 1.00 20.52 O ATOM 0 H SER A 8 -2.194 -0.701 1.805 1.00 33.23 H new ATOM 0 HA SER A 8 0.022 0.107 3.272 1.00 71.13 H new ATOM 0 HB2 SER A 8 -0.303 -1.872 4.410 1.00 22.53 H new ATOM 0 HB3 SER A 8 -1.840 -1.792 3.572 1.00 22.53 H new ATOM 0 HG SER A 8 -0.813 -3.858 3.330 1.00 20.52 H new ATOM 157 N VAL A 9 0.779 -1.483 0.545 1.00 12.25 N ATOM 158 CA VAL A 9 1.877 -1.899 -0.319 1.00 33.43 C ATOM 159 C VAL A 9 2.094 -0.902 -1.451 1.00 53.11 C ATOM 160 O VAL A 9 3.176 -0.835 -2.035 1.00 14.20 O ATOM 161 CB VAL A 9 1.620 -3.294 -0.920 1.00 14.10 C ATOM 162 CG1 VAL A 9 0.284 -3.324 -1.647 1.00 71.11 C ATOM 163 CG2 VAL A 9 2.754 -3.688 -1.854 1.00 75.23 C ATOM 0 H VAL A 9 -0.138 -1.498 0.099 1.00 12.25 H new ATOM 0 HA VAL A 9 2.772 -1.938 0.302 1.00 33.43 H new ATOM 0 HB VAL A 9 1.580 -4.020 -0.108 1.00 14.10 H new ATOM 0 HG11 VAL A 9 0.119 -4.317 -2.065 1.00 71.11 H new ATOM 0 HG12 VAL A 9 -0.517 -3.088 -0.946 1.00 71.11 H new ATOM 0 HG13 VAL A 9 0.291 -2.588 -2.451 1.00 71.11 H new ATOM 0 HG21 VAL A 9 2.556 -4.676 -2.270 1.00 75.23 H new ATOM 0 HG22 VAL A 9 2.828 -2.962 -2.664 1.00 75.23 H new ATOM 0 HG23 VAL A 9 3.692 -3.709 -1.299 1.00 75.23 H new ATOM 173 N PHE A 10 1.058 -0.127 -1.757 1.00 31.54 N ATOM 174 CA PHE A 10 1.135 0.867 -2.820 1.00 54.31 C ATOM 175 C PHE A 10 1.866 2.119 -2.343 1.00 30.44 C ATOM 176 O PHE A 10 2.448 2.853 -3.141 1.00 3.44 O ATOM 177 CB PHE A 10 -0.269 1.237 -3.304 1.00 32.21 C ATOM 178 CG PHE A 10 -0.422 1.181 -4.797 1.00 55.30 C ATOM 179 CD1 PHE A 10 0.181 2.132 -5.604 1.00 54.34 C ATOM 180 CD2 PHE A 10 -1.169 0.178 -5.393 1.00 72.02 C ATOM 181 CE1 PHE A 10 0.040 2.084 -6.979 1.00 23.25 C ATOM 182 CE2 PHE A 10 -1.313 0.124 -6.767 1.00 4.10 C ATOM 183 CZ PHE A 10 -0.706 1.078 -7.561 1.00 31.14 C ATOM 0 H PHE A 10 0.156 -0.169 -1.283 1.00 31.54 H new ATOM 0 HA PHE A 10 1.696 0.433 -3.648 1.00 54.31 H new ATOM 0 HB2 PHE A 10 -0.992 0.561 -2.847 1.00 32.21 H new ATOM 0 HB3 PHE A 10 -0.510 2.243 -2.959 1.00 32.21 H new ATOM 0 HD1 PHE A 10 0.768 2.920 -5.154 1.00 54.34 H new ATOM 0 HD2 PHE A 10 -1.645 -0.571 -4.777 1.00 72.02 H new ATOM 0 HE1 PHE A 10 0.513 2.833 -7.597 1.00 23.25 H new ATOM 0 HE2 PHE A 10 -1.899 -0.663 -7.219 1.00 4.10 H new ATOM 0 HZ PHE A 10 -0.815 1.037 -8.635 1.00 31.14 H new ATOM 193 N PHE A 11 1.831 2.355 -1.035 1.00 73.43 N ATOM 194 CA PHE A 11 2.488 3.517 -0.450 1.00 43.34 C ATOM 195 C PHE A 11 4.000 3.318 -0.399 1.00 3.32 C ATOM 196 O PHE A 11 4.746 4.234 -0.051 1.00 41.13 O ATOM 197 CB PHE A 11 1.949 3.780 0.957 1.00 11.50 C ATOM 198 CG PHE A 11 0.809 4.758 0.989 1.00 3.41 C ATOM 199 CD1 PHE A 11 -0.223 4.669 0.070 1.00 54.43 C ATOM 200 CD2 PHE A 11 0.771 5.767 1.938 1.00 22.04 C ATOM 201 CE1 PHE A 11 -1.274 5.568 0.097 1.00 62.53 C ATOM 202 CE2 PHE A 11 -0.277 6.668 1.971 1.00 63.45 C ATOM 203 CZ PHE A 11 -1.300 6.569 1.048 1.00 62.52 C ATOM 0 H PHE A 11 1.354 1.756 -0.361 1.00 73.43 H new ATOM 0 HA PHE A 11 2.274 4.380 -1.080 1.00 43.34 H new ATOM 0 HB2 PHE A 11 1.621 2.837 1.394 1.00 11.50 H new ATOM 0 HB3 PHE A 11 2.758 4.157 1.583 1.00 11.50 H new ATOM 0 HD1 PHE A 11 -0.207 3.889 -0.676 1.00 54.43 H new ATOM 0 HD2 PHE A 11 1.569 5.851 2.660 1.00 22.04 H new ATOM 0 HE1 PHE A 11 -2.073 5.487 -0.625 1.00 62.53 H new ATOM 0 HE2 PHE A 11 -0.296 7.448 2.717 1.00 63.45 H new ATOM 0 HZ PHE A 11 -2.119 7.273 1.070 1.00 62.52 H new ATOM 213 N ARG A 12 4.445 2.115 -0.747 1.00 11.15 N ATOM 214 CA ARG A 12 5.867 1.794 -0.738 1.00 41.43 C ATOM 215 C ARG A 12 6.597 2.529 -1.859 1.00 54.31 C ATOM 216 O ARG A 12 7.826 2.534 -1.916 1.00 5.12 O ATOM 217 CB ARG A 12 6.072 0.286 -0.885 1.00 63.43 C ATOM 218 CG ARG A 12 5.980 -0.205 -2.321 1.00 51.40 C ATOM 219 CD ARG A 12 5.913 -1.722 -2.388 1.00 62.33 C ATOM 220 NE ARG A 12 7.026 -2.286 -3.148 1.00 54.03 N ATOM 221 CZ ARG A 12 8.240 -2.475 -2.643 1.00 74.13 C ATOM 222 NH1 ARG A 12 8.496 -2.148 -1.384 1.00 51.44 N ATOM 223 NH2 ARG A 12 9.200 -2.993 -3.398 1.00 61.21 N ATOM 0 H ARG A 12 3.841 1.347 -1.039 1.00 11.15 H new ATOM 0 HA ARG A 12 6.281 2.119 0.217 1.00 41.43 H new ATOM 0 HB2 ARG A 12 7.049 0.020 -0.481 1.00 63.43 H new ATOM 0 HB3 ARG A 12 5.326 -0.234 -0.284 1.00 63.43 H new ATOM 0 HG2 ARG A 12 5.096 0.221 -2.796 1.00 51.40 H new ATOM 0 HG3 ARG A 12 6.845 0.147 -2.883 1.00 51.40 H new ATOM 0 HD2 ARG A 12 5.920 -2.130 -1.377 1.00 62.33 H new ATOM 0 HD3 ARG A 12 4.971 -2.023 -2.847 1.00 62.33 H new ATOM 0 HE ARG A 12 6.862 -2.549 -4.120 1.00 54.03 H new ATOM 0 HH11 ARG A 12 7.760 -1.750 -0.801 1.00 51.44 H new ATOM 0 HH12 ARG A 12 9.429 -2.294 -0.999 1.00 51.44 H new ATOM 0 HH21 ARG A 12 9.006 -3.246 -4.367 1.00 61.21 H new ATOM 0 HH22 ARG A 12 10.132 -3.138 -3.010 1.00 61.21 H new ATOM 237 N LYS A 13 5.830 3.149 -2.750 1.00 1.31 N ATOM 238 CA LYS A 13 6.402 3.888 -3.869 1.00 54.43 C ATOM 239 C LYS A 13 6.933 5.243 -3.412 1.00 64.01 C ATOM 240 O LYS A 13 6.480 6.289 -3.879 1.00 24.32 O ATOM 241 CB LYS A 13 5.353 4.084 -4.966 1.00 51.35 C ATOM 242 CG LYS A 13 5.945 4.463 -6.313 1.00 52.00 C ATOM 243 CD LYS A 13 5.041 4.039 -7.459 1.00 10.24 C ATOM 244 CE LYS A 13 4.172 5.192 -7.939 1.00 21.44 C ATOM 245 NZ LYS A 13 4.895 6.068 -8.901 1.00 63.13 N ATOM 0 H LYS A 13 4.810 3.154 -2.719 1.00 1.31 H new ATOM 0 HA LYS A 13 7.234 3.307 -4.268 1.00 54.43 H new ATOM 0 HB2 LYS A 13 4.779 3.164 -5.077 1.00 51.35 H new ATOM 0 HB3 LYS A 13 4.654 4.860 -4.654 1.00 51.35 H new ATOM 0 HG2 LYS A 13 6.102 5.541 -6.352 1.00 52.00 H new ATOM 0 HG3 LYS A 13 6.922 3.994 -6.427 1.00 52.00 H new ATOM 0 HD2 LYS A 13 5.648 3.671 -8.286 1.00 10.24 H new ATOM 0 HD3 LYS A 13 4.407 3.213 -7.137 1.00 10.24 H new ATOM 0 HE2 LYS A 13 3.273 4.797 -8.412 1.00 21.44 H new ATOM 0 HE3 LYS A 13 3.847 5.783 -7.083 1.00 21.44 H new ATOM 0 HZ1 LYS A 13 4.269 6.841 -9.204 1.00 63.13 H new ATOM 0 HZ2 LYS A 13 5.739 6.466 -8.442 1.00 63.13 H new ATOM 0 HZ3 LYS A 13 5.183 5.510 -9.730 1.00 63.13 H new ATOM 259 N HIS A 14 7.898 5.217 -2.498 1.00 10.12 N ATOM 260 CA HIS A 14 8.493 6.444 -1.979 1.00 60.23 C ATOM 261 C HIS A 14 9.869 6.169 -1.381 1.00 3.23 C ATOM 262 O HIS A 14 10.879 6.689 -1.857 1.00 73.14 O ATOM 263 CB HIS A 14 7.581 7.072 -0.925 1.00 24.44 C ATOM 264 CG HIS A 14 7.053 8.418 -1.315 1.00 33.44 C ATOM 265 ND1 HIS A 14 5.789 8.609 -1.832 1.00 32.32 N ATOM 266 CD2 HIS A 14 7.624 9.643 -1.259 1.00 1.42 C ATOM 267 CE1 HIS A 14 5.606 9.894 -2.079 1.00 23.40 C ATOM 268 NE2 HIS A 14 6.705 10.543 -1.740 1.00 0.35 N ATOM 0 H HIS A 14 8.285 4.360 -2.102 1.00 10.12 H new ATOM 0 HA HIS A 14 8.610 7.142 -2.808 1.00 60.23 H new ATOM 0 HB2 HIS A 14 6.742 6.402 -0.737 1.00 24.44 H new ATOM 0 HB3 HIS A 14 8.131 7.164 0.011 1.00 24.44 H new ATOM 0 HD2 HIS A 14 8.618 9.871 -0.902 1.00 1.42 H new ATOM 0 HE1 HIS A 14 4.711 10.338 -2.488 1.00 23.40 H new ATOM 0 HE2 HIS A 14 6.848 11.550 -1.822 1.00 0.35 H new ATOM 276 N ILE A 15 9.901 5.351 -0.335 1.00 25.35 N ATOM 277 CA ILE A 15 11.154 5.008 0.328 1.00 34.41 C ATOM 278 C ILE A 15 11.631 3.619 -0.084 1.00 43.42 C ATOM 279 O ILE A 15 12.833 3.364 -0.171 1.00 71.04 O ATOM 280 CB ILE A 15 11.011 5.055 1.861 1.00 71.02 C ATOM 281 CG1 ILE A 15 10.294 6.337 2.289 1.00 74.03 C ATOM 282 CG2 ILE A 15 12.377 4.960 2.523 1.00 22.42 C ATOM 283 CD1 ILE A 15 8.792 6.185 2.388 1.00 71.04 C ATOM 0 H ILE A 15 9.074 4.913 0.072 1.00 25.35 H new ATOM 0 HA ILE A 15 11.889 5.750 0.017 1.00 34.41 H new ATOM 0 HB ILE A 15 10.413 4.202 2.182 1.00 71.02 H new ATOM 0 HG12 ILE A 15 10.683 6.656 3.256 1.00 74.03 H new ATOM 0 HG13 ILE A 15 10.525 7.128 1.576 1.00 74.03 H new ATOM 0 HG21 ILE A 15 12.260 4.995 3.606 1.00 22.42 H new ATOM 0 HG22 ILE A 15 12.854 4.022 2.239 1.00 22.42 H new ATOM 0 HG23 ILE A 15 12.997 5.795 2.198 1.00 22.42 H new ATOM 0 HD11 ILE A 15 8.350 7.133 2.696 1.00 71.04 H new ATOM 0 HD12 ILE A 15 8.391 5.896 1.417 1.00 71.04 H new ATOM 0 HD13 ILE A 15 8.552 5.417 3.123 1.00 71.04 H new ATOM 295 N THR A 16 10.682 2.724 -0.339 1.00 10.21 N ATOM 296 CA THR A 16 11.005 1.362 -0.743 1.00 31.30 C ATOM 297 C THR A 16 10.093 0.892 -1.871 1.00 21.13 C ATOM 298 O THR A 16 10.114 1.444 -2.971 1.00 43.20 O ATOM 299 CB THR A 16 10.886 0.382 0.440 1.00 63.13 C ATOM 300 OG1 THR A 16 10.989 -0.967 -0.030 1.00 34.15 O ATOM 301 CG2 THR A 16 9.565 0.572 1.169 1.00 31.32 C ATOM 0 H THR A 16 9.683 2.918 -0.273 1.00 10.21 H new ATOM 0 HA THR A 16 12.037 1.373 -1.094 1.00 31.30 H new ATOM 0 HB THR A 16 11.699 0.586 1.137 1.00 63.13 H new ATOM 0 HG1 THR A 16 10.914 -1.584 0.728 1.00 34.15 H new ATOM 0 HG21 THR A 16 9.504 -0.131 2.000 1.00 31.32 H new ATOM 0 HG22 THR A 16 9.503 1.591 1.550 1.00 31.32 H new ATOM 0 HG23 THR A 16 8.740 0.392 0.480 1.00 31.32 H new