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=-0.15) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.410 -1.822 0.736 1.00 75.02 N ATOM 107 CA TYR A 6 -4.038 -1.640 -0.661 1.00 51.13 C ATOM 108 C TYR A 6 -2.875 -0.661 -0.794 1.00 31.24 C ATOM 109 O TYR A 6 -2.049 -0.778 -1.699 1.00 12.31 O ATOM 110 CB TYR A 6 -5.236 -1.138 -1.469 1.00 32.21 C ATOM 111 CG TYR A 6 -6.565 -1.655 -0.966 1.00 23.43 C ATOM 112 CD1 TYR A 6 -7.257 -0.990 0.038 1.00 11.52 C ATOM 113 CD2 TYR A 6 -7.130 -2.809 -1.496 1.00 24.35 C ATOM 114 CE1 TYR A 6 -8.471 -1.459 0.502 1.00 63.23 C ATOM 115 CE2 TYR A 6 -8.343 -3.285 -1.040 1.00 74.11 C ATOM 116 CZ TYR A 6 -9.010 -2.607 -0.040 1.00 43.33 C ATOM 117 OH TYR A 6 -10.220 -3.077 0.417 1.00 43.40 O ATOM 0 HA TYR A 6 -3.722 -2.606 -1.054 1.00 51.13 H new ATOM 0 HB2 TYR A 6 -5.248 -0.048 -1.447 1.00 32.21 H new ATOM 0 HB3 TYR A 6 -5.111 -1.434 -2.510 1.00 32.21 H new ATOM 0 HD1 TYR A 6 -6.839 -0.090 0.464 1.00 11.52 H new ATOM 0 HD2 TYR A 6 -6.611 -3.343 -2.278 1.00 24.35 H new ATOM 0 HE1 TYR A 6 -8.995 -0.930 1.284 1.00 63.23 H new ATOM 0 HE2 TYR A 6 -8.768 -4.183 -1.464 1.00 74.11 H new ATOM 0 HH TYR A 6 -10.459 -3.894 -0.070 1.00 43.40 H new ATOM 127 N LEU A 7 -2.818 0.304 0.117 1.00 13.15 N ATOM 128 CA LEU A 7 -1.757 1.306 0.106 1.00 74.24 C ATOM 129 C LEU A 7 -0.487 0.761 0.752 1.00 32.23 C ATOM 130 O LEU A 7 0.611 1.260 0.506 1.00 72.34 O ATOM 131 CB LEU A 7 -2.213 2.569 0.836 1.00 1.45 C ATOM 132 CG LEU A 7 -3.239 3.435 0.104 1.00 23.20 C ATOM 133 CD1 LEU A 7 -2.769 3.741 -1.309 1.00 64.21 C ATOM 134 CD2 LEU A 7 -4.596 2.747 0.079 1.00 31.15 C ATOM 0 H LEU A 7 -3.494 0.414 0.873 1.00 13.15 H new ATOM 0 HA LEU A 7 -1.537 1.554 -0.932 1.00 74.24 H new ATOM 0 HB2 LEU A 7 -2.635 2.276 1.798 1.00 1.45 H new ATOM 0 HB3 LEU A 7 -1.335 3.180 1.046 1.00 1.45 H new ATOM 0 HG LEU A 7 -3.341 4.377 0.643 1.00 23.20 H new ATOM 0 HD11 LEU A 7 -3.512 4.358 -1.814 1.00 64.21 H new ATOM 0 HD12 LEU A 7 -1.820 4.276 -1.269 1.00 64.21 H new ATOM 0 HD13 LEU A 7 -2.637 2.809 -1.859 1.00 64.21 H new ATOM 0 HD21 LEU A 7 -5.314 3.377 -0.446 1.00 31.15 H new ATOM 0 HD22 LEU A 7 -4.509 1.790 -0.435 1.00 31.15 H new ATOM 0 HD23 LEU A 7 -4.938 2.580 1.100 1.00 31.15 H new ATOM 146 N SER A 8 -0.645 -0.268 1.579 1.00 61.13 N ATOM 147 CA SER A 8 0.489 -0.880 2.262 1.00 75.30 C ATOM 148 C SER A 8 1.387 -1.616 1.273 1.00 73.04 C ATOM 149 O SER A 8 2.487 -2.047 1.617 1.00 62.51 O ATOM 150 CB SER A 8 -0.002 -1.848 3.341 1.00 64.43 C ATOM 151 OG SER A 8 0.939 -1.953 4.397 1.00 54.34 O ATOM 0 H SER A 8 -1.547 -0.695 1.792 1.00 61.13 H new ATOM 0 HA SER A 8 1.070 -0.087 2.732 1.00 75.30 H new ATOM 0 HB2 SER A 8 -0.959 -1.504 3.735 1.00 64.43 H new ATOM 0 HB3 SER A 8 -0.172 -2.831 2.902 1.00 64.43 H new ATOM 0 HG SER A 8 0.602 -2.576 5.075 1.00 54.34 H new ATOM 157 N VAL A 9 0.908 -1.757 0.040 1.00 71.01 N ATOM 158 CA VAL A 9 1.666 -2.440 -1.001 1.00 44.42 C ATOM 159 C VAL A 9 1.920 -1.519 -2.190 1.00 14.53 C ATOM 160 O VAL A 9 2.737 -1.820 -3.059 1.00 71.35 O ATOM 161 CB VAL A 9 0.935 -3.703 -1.492 1.00 33.53 C ATOM 162 CG1 VAL A 9 0.491 -4.555 -0.311 1.00 62.13 C ATOM 163 CG2 VAL A 9 -0.253 -3.326 -2.364 1.00 21.42 C ATOM 0 H VAL A 9 -0.001 -1.407 -0.261 1.00 71.01 H new ATOM 0 HA VAL A 9 2.619 -2.730 -0.559 1.00 44.42 H new ATOM 0 HB VAL A 9 1.627 -4.291 -2.095 1.00 33.53 H new ATOM 0 HG11 VAL A 9 -0.024 -5.443 -0.677 1.00 62.13 H new ATOM 0 HG12 VAL A 9 1.363 -4.854 0.270 1.00 62.13 H new ATOM 0 HG13 VAL A 9 -0.185 -3.978 0.320 1.00 62.13 H new ATOM 0 HG21 VAL A 9 -0.758 -4.231 -2.702 1.00 21.42 H new ATOM 0 HG22 VAL A 9 -0.949 -2.716 -1.787 1.00 21.42 H new ATOM 0 HG23 VAL A 9 0.095 -2.760 -3.228 1.00 21.42 H new ATOM 173 N PHE A 10 1.212 -0.394 -2.221 1.00 44.24 N ATOM 174 CA PHE A 10 1.360 0.571 -3.303 1.00 54.34 C ATOM 175 C PHE A 10 2.000 1.861 -2.799 1.00 14.33 C ATOM 176 O PHE A 10 3.035 2.295 -3.306 1.00 24.44 O ATOM 177 CB PHE A 10 -0.002 0.877 -3.932 1.00 61.44 C ATOM 178 CG PHE A 10 -0.039 0.657 -5.418 1.00 4.00 C ATOM 179 CD1 PHE A 10 0.780 1.393 -6.260 1.00 4.01 C ATOM 180 CD2 PHE A 10 -0.890 -0.284 -5.972 1.00 13.03 C ATOM 181 CE1 PHE A 10 0.748 1.193 -7.628 1.00 13.13 C ATOM 182 CE2 PHE A 10 -0.927 -0.488 -7.339 1.00 3.01 C ATOM 183 CZ PHE A 10 -0.106 0.252 -8.168 1.00 32.24 C ATOM 0 H PHE A 10 0.531 -0.129 -1.509 1.00 44.24 H new ATOM 0 HA PHE A 10 2.012 0.134 -4.059 1.00 54.34 H new ATOM 0 HB2 PHE A 10 -0.760 0.251 -3.461 1.00 61.44 H new ATOM 0 HB3 PHE A 10 -0.267 1.913 -3.719 1.00 61.44 H new ATOM 0 HD1 PHE A 10 1.450 2.130 -5.843 1.00 4.01 H new ATOM 0 HD2 PHE A 10 -1.533 -0.866 -5.328 1.00 13.03 H new ATOM 0 HE1 PHE A 10 1.391 1.773 -8.274 1.00 13.13 H new ATOM 0 HE2 PHE A 10 -1.597 -1.225 -7.758 1.00 3.01 H new ATOM 0 HZ PHE A 10 -0.132 0.095 -9.236 1.00 32.24 H new ATOM 193 N PHE A 11 1.374 2.472 -1.797 1.00 44.44 N ATOM 194 CA PHE A 11 1.880 3.713 -1.224 1.00 4.43 C ATOM 195 C PHE A 11 3.090 3.447 -0.331 1.00 50.54 C ATOM 196 O PHE A 11 3.846 4.361 -0.004 1.00 5.52 O ATOM 197 CB PHE A 11 0.784 4.414 -0.419 1.00 21.43 C ATOM 198 CG PHE A 11 1.209 4.794 0.971 1.00 40.11 C ATOM 199 CD1 PHE A 11 1.863 5.992 1.205 1.00 14.44 C ATOM 200 CD2 PHE A 11 0.955 3.953 2.042 1.00 10.33 C ATOM 201 CE1 PHE A 11 2.256 6.345 2.482 1.00 42.43 C ATOM 202 CE2 PHE A 11 1.346 4.300 3.322 1.00 63.51 C ATOM 203 CZ PHE A 11 1.997 5.498 3.542 1.00 14.22 C ATOM 0 H PHE A 11 0.516 2.127 -1.366 1.00 44.44 H new ATOM 0 HA PHE A 11 2.190 4.361 -2.044 1.00 4.43 H new ATOM 0 HB2 PHE A 11 0.471 5.311 -0.952 1.00 21.43 H new ATOM 0 HB3 PHE A 11 -0.086 3.760 -0.358 1.00 21.43 H new ATOM 0 HD1 PHE A 11 2.068 6.658 0.380 1.00 14.44 H new ATOM 0 HD2 PHE A 11 0.446 3.015 1.875 1.00 10.33 H new ATOM 0 HE1 PHE A 11 2.765 7.282 2.651 1.00 42.43 H new ATOM 0 HE2 PHE A 11 1.143 3.635 4.149 1.00 63.51 H new ATOM 0 HZ PHE A 11 2.303 5.772 4.541 1.00 14.22 H new ATOM 213 N ARG A 12 3.265 2.189 0.057 1.00 22.21 N ATOM 214 CA ARG A 12 4.381 1.801 0.913 1.00 11.32 C ATOM 215 C ARG A 12 5.715 2.147 0.257 1.00 75.11 C ATOM 216 O ARG A 12 6.740 2.254 0.929 1.00 72.24 O ATOM 217 CB ARG A 12 4.322 0.303 1.216 1.00 64.13 C ATOM 218 CG ARG A 12 4.504 -0.574 -0.012 1.00 45.21 C ATOM 219 CD ARG A 12 5.092 -1.928 0.353 1.00 30.52 C ATOM 220 NE ARG A 12 6.539 -1.966 0.169 1.00 43.22 N ATOM 221 CZ ARG A 12 7.126 -2.114 -1.014 1.00 72.14 C ATOM 222 NH1 ARG A 12 6.392 -2.239 -2.111 1.00 52.30 N ATOM 223 NH2 ARG A 12 8.450 -2.138 -1.102 1.00 63.12 N ATOM 0 H ARG A 12 2.649 1.420 -0.207 1.00 22.21 H new ATOM 0 HA ARG A 12 4.300 2.357 1.847 1.00 11.32 H new ATOM 0 HB2 ARG A 12 5.094 0.058 1.945 1.00 64.13 H new ATOM 0 HB3 ARG A 12 3.362 0.072 1.678 1.00 64.13 H new ATOM 0 HG2 ARG A 12 3.542 -0.715 -0.506 1.00 45.21 H new ATOM 0 HG3 ARG A 12 5.158 -0.072 -0.725 1.00 45.21 H new ATOM 0 HD2 ARG A 12 4.853 -2.159 1.391 1.00 30.52 H new ATOM 0 HD3 ARG A 12 4.629 -2.701 -0.260 1.00 30.52 H new ATOM 0 HE ARG A 12 7.132 -1.874 0.993 1.00 43.22 H new ATOM 0 HH11 ARG A 12 5.374 -2.222 -2.048 1.00 52.30 H new ATOM 0 HH12 ARG A 12 6.845 -2.352 -3.018 1.00 52.30 H new ATOM 0 HH21 ARG A 12 9.019 -2.043 -0.261 1.00 63.12 H new ATOM 0 HH22 ARG A 12 8.899 -2.252 -2.011 1.00 63.12 H new ATOM 237 N LYS A 13 5.693 2.320 -1.060 1.00 75.34 N ATOM 238 CA LYS A 13 6.898 2.655 -1.809 1.00 61.22 C ATOM 239 C LYS A 13 7.255 4.128 -1.636 1.00 65.31 C ATOM 240 O LYS A 13 7.283 4.887 -2.605 1.00 63.11 O ATOM 241 CB LYS A 13 6.706 2.336 -3.293 1.00 65.22 C ATOM 242 CG LYS A 13 7.011 0.890 -3.649 1.00 43.31 C ATOM 243 CD LYS A 13 8.498 0.592 -3.546 1.00 34.33 C ATOM 244 CE LYS A 13 9.034 -0.020 -4.831 1.00 33.13 C ATOM 245 NZ LYS A 13 10.495 -0.291 -4.748 1.00 24.50 N ATOM 0 H LYS A 13 4.853 2.234 -1.631 1.00 75.34 H new ATOM 0 HA LYS A 13 7.718 2.053 -1.418 1.00 61.22 H new ATOM 0 HB2 LYS A 13 5.677 2.561 -3.574 1.00 65.22 H new ATOM 0 HB3 LYS A 13 7.348 2.990 -3.883 1.00 65.22 H new ATOM 0 HG2 LYS A 13 6.459 0.226 -2.983 1.00 43.31 H new ATOM 0 HG3 LYS A 13 6.667 0.683 -4.662 1.00 43.31 H new ATOM 0 HD2 LYS A 13 9.040 1.512 -3.326 1.00 34.33 H new ATOM 0 HD3 LYS A 13 8.677 -0.090 -2.715 1.00 34.33 H new ATOM 0 HE2 LYS A 13 8.504 -0.949 -5.040 1.00 33.13 H new ATOM 0 HE3 LYS A 13 8.836 0.654 -5.664 1.00 33.13 H new ATOM 0 HZ1 LYS A 13 10.822 -0.708 -5.643 1.00 24.50 H new ATOM 0 HZ2 LYS A 13 11.004 0.599 -4.574 1.00 24.50 H new ATOM 0 HZ3 LYS A 13 10.681 -0.954 -3.969 1.00 24.50 H new ATOM 259 N HIS A 14 7.528 4.525 -0.397 1.00 63.33 N ATOM 260 CA HIS A 14 7.885 5.906 -0.098 1.00 44.02 C ATOM 261 C HIS A 14 8.652 5.997 1.218 1.00 43.21 C ATOM 262 O HIS A 14 9.755 6.542 1.267 1.00 31.42 O ATOM 263 CB HIS A 14 6.630 6.777 -0.032 1.00 33.31 C ATOM 264 CG HIS A 14 6.583 7.841 -1.085 1.00 74.20 C ATOM 265 ND1 HIS A 14 6.106 7.617 -2.360 1.00 15.12 N ATOM 266 CD2 HIS A 14 6.953 9.141 -1.047 1.00 44.43 C ATOM 267 CE1 HIS A 14 6.187 8.733 -3.060 1.00 43.43 C ATOM 268 NE2 HIS A 14 6.698 9.675 -2.287 1.00 62.51 N ATOM 0 H HIS A 14 7.509 3.909 0.416 1.00 63.33 H new ATOM 0 HA HIS A 14 8.529 6.270 -0.899 1.00 44.02 H new ATOM 0 HB2 HIS A 14 5.751 6.141 -0.131 1.00 33.31 H new ATOM 0 HB3 HIS A 14 6.575 7.247 0.950 1.00 33.31 H new ATOM 0 HD2 HIS A 14 7.371 9.663 -0.199 1.00 44.43 H new ATOM 0 HE1 HIS A 14 5.887 8.856 -4.090 1.00 43.43 H new ATOM 0 HE2 HIS A 14 6.874 10.640 -2.565 1.00 62.51 H new ATOM 276 N ILE A 15 8.061 5.460 2.279 1.00 53.30 N ATOM 277 CA ILE A 15 8.689 5.481 3.594 1.00 33.41 C ATOM 278 C ILE A 15 9.097 4.078 4.031 1.00 22.41 C ATOM 279 O ILE A 15 10.081 3.901 4.750 1.00 33.20 O ATOM 280 CB ILE A 15 7.750 6.084 4.657 1.00 63.43 C ATOM 281 CG1 ILE A 15 7.102 7.365 4.128 1.00 73.43 C ATOM 282 CG2 ILE A 15 8.515 6.363 5.942 1.00 32.13 C ATOM 283 CD1 ILE A 15 5.775 7.130 3.440 1.00 51.14 C ATOM 0 H ILE A 15 7.148 5.005 2.254 1.00 53.30 H new ATOM 0 HA ILE A 15 9.578 6.106 3.509 1.00 33.41 H new ATOM 0 HB ILE A 15 6.962 5.363 4.875 1.00 63.43 H new ATOM 0 HG12 ILE A 15 6.955 8.057 4.957 1.00 73.43 H new ATOM 0 HG13 ILE A 15 7.785 7.846 3.428 1.00 73.43 H new ATOM 0 HG21 ILE A 15 7.838 6.789 6.683 1.00 32.13 H new ATOM 0 HG22 ILE A 15 8.934 5.433 6.325 1.00 32.13 H new ATOM 0 HG23 ILE A 15 9.321 7.068 5.740 1.00 32.13 H new ATOM 0 HD11 ILE A 15 5.373 8.081 3.090 1.00 51.14 H new ATOM 0 HD12 ILE A 15 5.919 6.462 2.590 1.00 51.14 H new ATOM 0 HD13 ILE A 15 5.076 6.677 4.143 1.00 51.14 H new ATOM 295 N THR A 16 8.336 3.081 3.589 1.00 54.33 N ATOM 296 CA THR A 16 8.618 1.694 3.932 1.00 21.05 C ATOM 297 C THR A 16 8.068 0.743 2.875 1.00 42.22 C ATOM 298 O THR A 16 8.069 -0.474 3.060 1.00 62.15 O ATOM 299 CB THR A 16 8.020 1.322 5.302 1.00 71.42 C ATOM 300 OG1 THR A 16 7.144 2.360 5.753 1.00 32.13 O ATOM 301 CG2 THR A 16 9.119 1.096 6.329 1.00 31.24 C ATOM 0 H THR A 16 7.519 3.210 2.992 1.00 54.33 H new ATOM 0 HA THR A 16 9.702 1.594 3.977 1.00 21.05 H new ATOM 0 HB THR A 16 7.456 0.396 5.188 1.00 71.42 H new ATOM 0 HG1 THR A 16 6.767 2.115 6.624 1.00 32.13 H new ATOM 0 HG21 THR A 16 8.672 0.835 7.288 1.00 31.24 H new ATOM 0 HG22 THR A 16 9.766 0.284 5.997 1.00 31.24 H new ATOM 0 HG23 THR A 16 9.707 2.007 6.439 1.00 31.24 H new