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 -20:sc= 0.831 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.541 -2.363 0.504 1.00 31.40 N ATOM 107 CA TYR A 6 -4.037 -2.146 -0.847 1.00 54.11 C ATOM 108 C TYR A 6 -3.044 -0.989 -0.879 1.00 51.00 C ATOM 109 O TYR A 6 -2.045 -1.032 -1.598 1.00 23.44 O ATOM 110 CB TYR A 6 -5.195 -1.866 -1.806 1.00 54.42 C ATOM 111 CG TYR A 6 -6.463 -2.616 -1.462 1.00 4.41 C ATOM 112 CD1 TYR A 6 -7.382 -2.090 -0.563 1.00 51.21 C ATOM 113 CD2 TYR A 6 -6.739 -3.851 -2.034 1.00 41.32 C ATOM 114 CE1 TYR A 6 -8.540 -2.772 -0.245 1.00 20.44 C ATOM 115 CE2 TYR A 6 -7.896 -4.540 -1.723 1.00 44.31 C ATOM 116 CZ TYR A 6 -8.793 -3.997 -0.828 1.00 5.24 C ATOM 117 OH TYR A 6 -9.946 -4.680 -0.515 1.00 22.23 O ATOM 0 HA TYR A 6 -3.521 -3.052 -1.165 1.00 54.11 H new ATOM 0 HB2 TYR A 6 -5.405 -0.796 -1.806 1.00 54.42 H new ATOM 0 HB3 TYR A 6 -4.889 -2.131 -2.818 1.00 54.42 H new ATOM 0 HD1 TYR A 6 -7.188 -1.131 -0.105 1.00 51.21 H new ATOM 0 HD2 TYR A 6 -6.037 -4.280 -2.734 1.00 41.32 H new ATOM 0 HE1 TYR A 6 -9.244 -2.349 0.456 1.00 20.44 H new ATOM 0 HE2 TYR A 6 -8.096 -5.498 -2.179 1.00 44.31 H new ATOM 0 HH TYR A 6 -9.971 -5.524 -1.012 1.00 22.23 H new ATOM 127 N LEU A 7 -3.326 0.046 -0.094 1.00 41.24 N ATOM 128 CA LEU A 7 -2.458 1.216 -0.031 1.00 53.52 C ATOM 129 C LEU A 7 -1.229 0.937 0.827 1.00 25.34 C ATOM 130 O LEU A 7 -0.212 1.621 0.713 1.00 1.13 O ATOM 131 CB LEU A 7 -3.225 2.414 0.531 1.00 2.51 C ATOM 132 CG LEU A 7 -4.359 2.956 -0.341 1.00 63.12 C ATOM 133 CD1 LEU A 7 -3.886 3.140 -1.775 1.00 52.01 C ATOM 134 CD2 LEU A 7 -5.562 2.026 -0.289 1.00 15.52 C ATOM 0 H LEU A 7 -4.149 0.098 0.507 1.00 41.24 H new ATOM 0 HA LEU A 7 -2.126 1.447 -1.043 1.00 53.52 H new ATOM 0 HB2 LEU A 7 -3.641 2.132 1.498 1.00 2.51 H new ATOM 0 HB3 LEU A 7 -2.515 3.221 0.712 1.00 2.51 H new ATOM 0 HG LEU A 7 -4.660 3.928 0.049 1.00 63.12 H new ATOM 0 HD11 LEU A 7 -4.705 3.526 -2.382 1.00 52.01 H new ATOM 0 HD12 LEU A 7 -3.055 3.845 -1.796 1.00 52.01 H new ATOM 0 HD13 LEU A 7 -3.558 2.181 -2.176 1.00 52.01 H new ATOM 0 HD21 LEU A 7 -6.359 2.427 -0.915 1.00 15.52 H new ATOM 0 HD22 LEU A 7 -5.275 1.040 -0.654 1.00 15.52 H new ATOM 0 HD23 LEU A 7 -5.914 1.944 0.739 1.00 15.52 H new ATOM 146 N SER A 8 -1.329 -0.074 1.684 1.00 72.22 N ATOM 147 CA SER A 8 -0.225 -0.444 2.562 1.00 54.31 C ATOM 148 C SER A 8 0.963 -0.958 1.755 1.00 61.31 C ATOM 149 O SER A 8 2.099 -0.951 2.228 1.00 24.13 O ATOM 150 CB SER A 8 -0.677 -1.510 3.563 1.00 61.14 C ATOM 151 OG SER A 8 0.344 -2.466 3.785 1.00 44.00 O ATOM 0 H SER A 8 -2.163 -0.652 1.789 1.00 72.22 H new ATOM 0 HA SER A 8 0.087 0.447 3.107 1.00 54.31 H new ATOM 0 HB2 SER A 8 -0.947 -1.036 4.507 1.00 61.14 H new ATOM 0 HB3 SER A 8 -1.571 -2.009 3.189 1.00 61.14 H new ATOM 0 HG SER A 8 0.031 -3.135 4.429 1.00 44.00 H new ATOM 157 N VAL A 9 0.691 -1.406 0.533 1.00 52.40 N ATOM 158 CA VAL A 9 1.736 -1.924 -0.342 1.00 0.35 C ATOM 159 C VAL A 9 1.946 -1.012 -1.545 1.00 41.13 C ATOM 160 O VAL A 9 2.920 -1.158 -2.286 1.00 12.14 O ATOM 161 CB VAL A 9 1.401 -3.343 -0.838 1.00 52.12 C ATOM 162 CG1 VAL A 9 1.072 -4.254 0.334 1.00 15.11 C ATOM 163 CG2 VAL A 9 0.250 -3.301 -1.832 1.00 3.33 C ATOM 0 H VAL A 9 -0.244 -1.421 0.127 1.00 52.40 H new ATOM 0 HA VAL A 9 2.653 -1.961 0.246 1.00 0.35 H new ATOM 0 HB VAL A 9 2.276 -3.748 -1.347 1.00 52.12 H new ATOM 0 HG11 VAL A 9 0.838 -5.252 -0.036 1.00 15.11 H new ATOM 0 HG12 VAL A 9 1.929 -4.307 1.005 1.00 15.11 H new ATOM 0 HG13 VAL A 9 0.213 -3.856 0.874 1.00 15.11 H new ATOM 0 HG21 VAL A 9 0.026 -4.312 -2.172 1.00 3.33 H new ATOM 0 HG22 VAL A 9 -0.631 -2.877 -1.351 1.00 3.33 H new ATOM 0 HG23 VAL A 9 0.529 -2.684 -2.686 1.00 3.33 H new ATOM 173 N PHE A 10 1.028 -0.071 -1.736 1.00 10.11 N ATOM 174 CA PHE A 10 1.112 0.864 -2.851 1.00 14.52 C ATOM 175 C PHE A 10 1.849 2.136 -2.440 1.00 34.24 C ATOM 176 O PHE A 10 2.403 2.845 -3.280 1.00 25.15 O ATOM 177 CB PHE A 10 -0.289 1.215 -3.357 1.00 62.43 C ATOM 178 CG PHE A 10 -0.458 1.018 -4.837 1.00 13.22 C ATOM 179 CD1 PHE A 10 -0.020 1.983 -5.732 1.00 32.43 C ATOM 180 CD2 PHE A 10 -1.053 -0.129 -5.333 1.00 75.25 C ATOM 181 CE1 PHE A 10 -0.175 1.805 -7.093 1.00 50.24 C ATOM 182 CE2 PHE A 10 -1.211 -0.313 -6.695 1.00 22.34 C ATOM 183 CZ PHE A 10 -0.770 0.655 -7.575 1.00 42.42 C ATOM 0 H PHE A 10 0.217 0.064 -1.133 1.00 10.11 H new ATOM 0 HA PHE A 10 1.671 0.383 -3.654 1.00 14.52 H new ATOM 0 HB2 PHE A 10 -1.021 0.602 -2.831 1.00 62.43 H new ATOM 0 HB3 PHE A 10 -0.506 2.254 -3.110 1.00 62.43 H new ATOM 0 HD1 PHE A 10 0.447 2.883 -5.361 1.00 32.43 H new ATOM 0 HD2 PHE A 10 -1.398 -0.890 -4.648 1.00 75.25 H new ATOM 0 HE1 PHE A 10 0.169 2.564 -7.780 1.00 50.24 H new ATOM 0 HE2 PHE A 10 -1.678 -1.212 -7.069 1.00 22.34 H new ATOM 0 HZ PHE A 10 -0.890 0.513 -8.639 1.00 42.42 H new ATOM 193 N PHE A 11 1.848 2.419 -1.141 1.00 43.15 N ATOM 194 CA PHE A 11 2.515 3.606 -0.618 1.00 33.12 C ATOM 195 C PHE A 11 3.977 3.311 -0.297 1.00 52.31 C ATOM 196 O PHE A 11 4.675 4.140 0.287 1.00 31.00 O ATOM 197 CB PHE A 11 1.797 4.108 0.638 1.00 73.51 C ATOM 198 CG PHE A 11 0.733 5.128 0.352 1.00 51.20 C ATOM 199 CD1 PHE A 11 -0.537 4.735 -0.038 1.00 65.31 C ATOM 200 CD2 PHE A 11 1.003 6.482 0.475 1.00 61.34 C ATOM 201 CE1 PHE A 11 -1.517 5.673 -0.303 1.00 21.25 C ATOM 202 CE2 PHE A 11 0.026 7.424 0.212 1.00 2.02 C ATOM 203 CZ PHE A 11 -1.236 7.018 -0.176 1.00 2.31 C ATOM 0 H PHE A 11 1.393 1.843 -0.432 1.00 43.15 H new ATOM 0 HA PHE A 11 2.478 4.380 -1.384 1.00 33.12 H new ATOM 0 HB2 PHE A 11 1.347 3.259 1.153 1.00 73.51 H new ATOM 0 HB3 PHE A 11 2.531 4.541 1.318 1.00 73.51 H new ATOM 0 HD1 PHE A 11 -0.764 3.684 -0.136 1.00 65.31 H new ATOM 0 HD2 PHE A 11 1.988 6.805 0.780 1.00 61.34 H new ATOM 0 HE1 PHE A 11 -2.502 5.353 -0.609 1.00 21.25 H new ATOM 0 HE2 PHE A 11 0.249 8.476 0.310 1.00 2.02 H new ATOM 0 HZ PHE A 11 -2.002 7.752 -0.380 1.00 2.31 H new ATOM 213 N ARG A 12 4.434 2.125 -0.685 1.00 31.23 N ATOM 214 CA ARG A 12 5.812 1.719 -0.437 1.00 4.21 C ATOM 215 C ARG A 12 6.706 2.079 -1.622 1.00 34.52 C ATOM 216 O ARG A 12 7.734 1.444 -1.853 1.00 21.13 O ATOM 217 CB ARG A 12 5.883 0.215 -0.170 1.00 2.14 C ATOM 218 CG ARG A 12 5.764 -0.634 -1.424 1.00 64.25 C ATOM 219 CD ARG A 12 5.397 -2.072 -1.092 1.00 41.13 C ATOM 220 NE ARG A 12 5.089 -2.848 -2.290 1.00 15.01 N ATOM 221 CZ ARG A 12 4.980 -4.172 -2.299 1.00 62.42 C ATOM 222 NH1 ARG A 12 5.154 -4.863 -1.181 1.00 41.12 N ATOM 223 NH2 ARG A 12 4.696 -4.807 -3.429 1.00 21.31 N ATOM 0 H ARG A 12 3.870 1.429 -1.172 1.00 31.23 H new ATOM 0 HA ARG A 12 6.170 2.254 0.443 1.00 4.21 H new ATOM 0 HB2 ARG A 12 6.827 -0.013 0.324 1.00 2.14 H new ATOM 0 HB3 ARG A 12 5.087 -0.060 0.521 1.00 2.14 H new ATOM 0 HG2 ARG A 12 5.008 -0.207 -2.083 1.00 64.25 H new ATOM 0 HG3 ARG A 12 6.708 -0.615 -1.968 1.00 64.25 H new ATOM 0 HD2 ARG A 12 6.222 -2.543 -0.557 1.00 41.13 H new ATOM 0 HD3 ARG A 12 4.537 -2.081 -0.423 1.00 41.13 H new ATOM 0 HE ARG A 12 4.950 -2.346 -3.167 1.00 15.01 H new ATOM 0 HH11 ARG A 12 5.372 -4.378 -0.311 1.00 41.12 H new ATOM 0 HH12 ARG A 12 5.070 -5.879 -1.191 1.00 41.12 H new ATOM 0 HH21 ARG A 12 4.561 -4.279 -4.291 1.00 21.31 H new ATOM 0 HH22 ARG A 12 4.612 -5.824 -3.436 1.00 21.31 H new ATOM 237 N LYS A 13 6.303 3.101 -2.370 1.00 25.15 N ATOM 238 CA LYS A 13 7.067 3.547 -3.530 1.00 75.41 C ATOM 239 C LYS A 13 7.806 4.846 -3.229 1.00 72.10 C ATOM 240 O LYS A 13 8.982 4.995 -3.562 1.00 32.43 O ATOM 241 CB LYS A 13 6.139 3.741 -4.732 1.00 12.24 C ATOM 242 CG LYS A 13 6.628 3.055 -5.995 1.00 3.23 C ATOM 243 CD LYS A 13 6.680 4.019 -7.169 1.00 2.32 C ATOM 244 CE LYS A 13 6.767 3.280 -8.494 1.00 42.11 C ATOM 245 NZ LYS A 13 7.464 4.085 -9.534 1.00 42.03 N ATOM 0 H LYS A 13 5.452 3.636 -2.194 1.00 25.15 H new ATOM 0 HA LYS A 13 7.803 2.779 -3.767 1.00 75.41 H new ATOM 0 HB2 LYS A 13 5.149 3.359 -4.481 1.00 12.24 H new ATOM 0 HB3 LYS A 13 6.029 4.808 -4.927 1.00 12.24 H new ATOM 0 HG2 LYS A 13 7.620 2.637 -5.822 1.00 3.23 H new ATOM 0 HG3 LYS A 13 5.968 2.222 -6.236 1.00 3.23 H new ATOM 0 HD2 LYS A 13 5.792 4.651 -7.162 1.00 2.32 H new ATOM 0 HD3 LYS A 13 7.541 4.678 -7.062 1.00 2.32 H new ATOM 0 HE2 LYS A 13 7.295 2.338 -8.350 1.00 42.11 H new ATOM 0 HE3 LYS A 13 5.763 3.033 -8.839 1.00 42.11 H new ATOM 0 HZ1 LYS A 13 7.502 3.546 -10.422 1.00 42.03 H new ATOM 0 HZ2 LYS A 13 6.946 4.973 -9.690 1.00 42.03 H new ATOM 0 HZ3 LYS A 13 8.431 4.299 -9.217 1.00 42.03 H new ATOM 259 N HIS A 14 7.109 5.784 -2.595 1.00 42.52 N ATOM 260 CA HIS A 14 7.701 7.071 -2.247 1.00 2.40 C ATOM 261 C HIS A 14 8.746 6.909 -1.146 1.00 53.13 C ATOM 262 O HIS A 14 9.671 7.713 -1.034 1.00 24.32 O ATOM 263 CB HIS A 14 6.616 8.050 -1.795 1.00 41.14 C ATOM 264 CG HIS A 14 5.907 8.722 -2.930 1.00 75.15 C ATOM 265 ND1 HIS A 14 6.278 9.954 -3.426 1.00 73.14 N ATOM 266 CD2 HIS A 14 4.843 8.326 -3.669 1.00 21.13 C ATOM 267 CE1 HIS A 14 5.472 10.288 -4.418 1.00 60.43 C ATOM 268 NE2 HIS A 14 4.593 9.316 -4.587 1.00 12.03 N ATOM 0 H HIS A 14 6.135 5.677 -2.312 1.00 42.52 H new ATOM 0 HA HIS A 14 8.192 7.469 -3.135 1.00 2.40 H new ATOM 0 HB2 HIS A 14 5.886 7.516 -1.187 1.00 41.14 H new ATOM 0 HB3 HIS A 14 7.067 8.811 -1.157 1.00 41.14 H new ATOM 0 HD2 HIS A 14 4.293 7.403 -3.557 1.00 21.13 H new ATOM 0 HE1 HIS A 14 5.523 11.201 -4.993 1.00 60.43 H new ATOM 0 HE2 HIS A 14 3.850 9.303 -5.286 1.00 12.03 H new ATOM 276 N ILE A 15 8.589 5.866 -0.339 1.00 23.12 N ATOM 277 CA ILE A 15 9.519 5.599 0.752 1.00 43.24 C ATOM 278 C ILE A 15 10.858 5.094 0.222 1.00 52.42 C ATOM 279 O ILE A 15 11.894 5.250 0.869 1.00 31.24 O ATOM 280 CB ILE A 15 8.947 4.565 1.739 1.00 4.02 C ATOM 281 CG1 ILE A 15 9.964 4.266 2.843 1.00 71.30 C ATOM 282 CG2 ILE A 15 8.563 3.290 1.006 1.00 35.43 C ATOM 283 CD1 ILE A 15 9.344 3.678 4.091 1.00 23.53 C ATOM 0 H ILE A 15 7.828 5.192 -0.419 1.00 23.12 H new ATOM 0 HA ILE A 15 9.671 6.543 1.275 1.00 43.24 H new ATOM 0 HB ILE A 15 8.050 4.980 2.199 1.00 4.02 H new ATOM 0 HG12 ILE A 15 10.713 3.574 2.458 1.00 71.30 H new ATOM 0 HG13 ILE A 15 10.485 5.187 3.105 1.00 71.30 H new ATOM 0 HG21 ILE A 15 8.160 2.569 1.717 1.00 35.43 H new ATOM 0 HG22 ILE A 15 7.809 3.517 0.252 1.00 35.43 H new ATOM 0 HG23 ILE A 15 9.444 2.869 0.522 1.00 35.43 H new ATOM 0 HD11 ILE A 15 10.122 3.491 4.831 1.00 23.53 H new ATOM 0 HD12 ILE A 15 8.615 4.378 4.500 1.00 23.53 H new ATOM 0 HD13 ILE A 15 8.847 2.740 3.843 1.00 23.53 H new ATOM 295 N THR A 16 10.828 4.488 -0.961 1.00 30.50 N ATOM 296 CA THR A 16 12.038 3.960 -1.579 1.00 24.53 C ATOM 297 C THR A 16 12.821 3.092 -0.601 1.00 74.32 C ATOM 298 O THR A 16 12.499 1.920 -0.399 1.00 55.53 O ATOM 299 CB THR A 16 12.951 5.093 -2.086 1.00 53.12 C ATOM 300 OG1 THR A 16 13.631 5.703 -0.984 1.00 41.33 O ATOM 301 CG2 THR A 16 12.144 6.143 -2.835 1.00 74.54 C ATOM 0 H THR A 16 9.979 4.351 -1.510 1.00 30.50 H new ATOM 0 HA THR A 16 11.720 3.353 -2.426 1.00 24.53 H new ATOM 0 HB THR A 16 13.682 4.663 -2.771 1.00 53.12 H new ATOM 0 HG1 THR A 16 13.150 5.506 -0.153 1.00 41.33 H new ATOM 0 HG21 THR A 16 12.809 6.933 -3.184 1.00 74.54 H new ATOM 0 HG22 THR A 16 11.650 5.681 -3.690 1.00 74.54 H new ATOM 0 HG23 THR A 16 11.393 6.569 -2.169 1.00 74.54 H new