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 -35:sc= 0.544 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.441 -2.387 0.405 1.00 50.13 N ATOM 107 CA TYR A 6 -3.750 -2.168 -0.860 1.00 2.42 C ATOM 108 C TYR A 6 -2.814 -0.967 -0.769 1.00 14.40 C ATOM 109 O TYR A 6 -1.762 -0.933 -1.409 1.00 53.10 O ATOM 110 CB TYR A 6 -4.761 -1.956 -1.988 1.00 12.41 C ATOM 111 CG TYR A 6 -6.050 -2.723 -1.799 1.00 23.45 C ATOM 112 CD1 TYR A 6 -7.094 -2.193 -1.052 1.00 13.42 C ATOM 113 CD2 TYR A 6 -6.223 -3.981 -2.364 1.00 44.34 C ATOM 114 CE1 TYR A 6 -8.274 -2.891 -0.875 1.00 44.11 C ATOM 115 CE2 TYR A 6 -7.398 -4.685 -2.194 1.00 74.25 C ATOM 116 CZ TYR A 6 -8.421 -4.136 -1.449 1.00 21.23 C ATOM 117 OH TYR A 6 -9.593 -4.836 -1.276 1.00 12.34 O ATOM 0 HA TYR A 6 -3.154 -3.055 -1.077 1.00 2.42 H new ATOM 0 HB2 TYR A 6 -4.989 -0.893 -2.065 1.00 12.41 H new ATOM 0 HB3 TYR A 6 -4.306 -2.254 -2.933 1.00 12.41 H new ATOM 0 HD1 TYR A 6 -6.982 -1.218 -0.601 1.00 13.42 H new ATOM 0 HD2 TYR A 6 -5.424 -4.415 -2.946 1.00 44.34 H new ATOM 0 HE1 TYR A 6 -9.076 -2.464 -0.291 1.00 44.11 H new ATOM 0 HE2 TYR A 6 -7.516 -5.661 -2.642 1.00 74.25 H new ATOM 0 HH TYR A 6 -9.534 -5.694 -1.746 1.00 12.34 H new ATOM 127 N LEU A 7 -3.204 0.019 0.033 1.00 64.41 N ATOM 128 CA LEU A 7 -2.400 1.223 0.211 1.00 13.11 C ATOM 129 C LEU A 7 -1.157 0.930 1.044 1.00 11.32 C ATOM 130 O LEU A 7 -0.156 1.642 0.955 1.00 20.23 O ATOM 131 CB LEU A 7 -3.231 2.320 0.879 1.00 5.14 C ATOM 132 CG LEU A 7 -4.398 2.873 0.061 1.00 62.41 C ATOM 133 CD1 LEU A 7 -3.955 3.175 -1.362 1.00 45.11 C ATOM 134 CD2 LEU A 7 -5.561 1.892 0.061 1.00 3.01 C ATOM 0 H LEU A 7 -4.071 0.008 0.570 1.00 64.41 H new ATOM 0 HA LEU A 7 -2.081 1.566 -0.773 1.00 13.11 H new ATOM 0 HB2 LEU A 7 -3.625 1.929 1.817 1.00 5.14 H new ATOM 0 HB3 LEU A 7 -2.567 3.147 1.132 1.00 5.14 H new ATOM 0 HG LEU A 7 -4.732 3.803 0.522 1.00 62.41 H new ATOM 0 HD11 LEU A 7 -4.798 3.568 -1.930 1.00 45.11 H new ATOM 0 HD12 LEU A 7 -3.154 3.914 -1.345 1.00 45.11 H new ATOM 0 HD13 LEU A 7 -3.595 2.260 -1.833 1.00 45.11 H new ATOM 0 HD21 LEU A 7 -6.383 2.302 -0.526 1.00 3.01 H new ATOM 0 HD22 LEU A 7 -5.239 0.947 -0.376 1.00 3.01 H new ATOM 0 HD23 LEU A 7 -5.895 1.724 1.085 1.00 3.01 H new ATOM 146 N SER A 8 -1.227 -0.122 1.853 1.00 13.13 N ATOM 147 CA SER A 8 -0.109 -0.508 2.704 1.00 23.34 C ATOM 148 C SER A 8 1.070 -0.992 1.866 1.00 41.42 C ATOM 149 O SER A 8 2.196 -1.094 2.356 1.00 52.33 O ATOM 150 CB SER A 8 -0.538 -1.604 3.682 1.00 64.30 C ATOM 151 OG SER A 8 -0.766 -1.073 4.976 1.00 43.13 O ATOM 0 H SER A 8 -2.047 -0.722 1.937 1.00 13.13 H new ATOM 0 HA SER A 8 0.205 0.370 3.269 1.00 23.34 H new ATOM 0 HB2 SER A 8 -1.446 -2.085 3.318 1.00 64.30 H new ATOM 0 HB3 SER A 8 0.233 -2.373 3.732 1.00 64.30 H new ATOM 0 HG SER A 8 -1.041 -1.793 5.581 1.00 43.13 H new ATOM 157 N VAL A 9 0.804 -1.290 0.598 1.00 14.32 N ATOM 158 CA VAL A 9 1.842 -1.762 -0.311 1.00 13.42 C ATOM 159 C VAL A 9 2.033 -0.797 -1.475 1.00 1.21 C ATOM 160 O VAL A 9 3.112 -0.723 -2.064 1.00 62.41 O ATOM 161 CB VAL A 9 1.508 -3.160 -0.865 1.00 40.44 C ATOM 162 CG1 VAL A 9 1.334 -4.157 0.269 1.00 23.41 C ATOM 163 CG2 VAL A 9 0.259 -3.103 -1.733 1.00 44.14 C ATOM 0 H VAL A 9 -0.122 -1.213 0.177 1.00 14.32 H new ATOM 0 HA VAL A 9 2.766 -1.819 0.264 1.00 13.42 H new ATOM 0 HB VAL A 9 2.340 -3.495 -1.485 1.00 40.44 H new ATOM 0 HG11 VAL A 9 1.099 -5.139 -0.142 1.00 23.41 H new ATOM 0 HG12 VAL A 9 2.257 -4.217 0.845 1.00 23.41 H new ATOM 0 HG13 VAL A 9 0.521 -3.831 0.918 1.00 23.41 H new ATOM 0 HG21 VAL A 9 0.037 -4.099 -2.117 1.00 44.14 H new ATOM 0 HG22 VAL A 9 -0.582 -2.747 -1.138 1.00 44.14 H new ATOM 0 HG23 VAL A 9 0.427 -2.422 -2.567 1.00 44.14 H new ATOM 173 N PHE A 10 0.979 -0.057 -1.803 1.00 0.03 N ATOM 174 CA PHE A 10 1.031 0.904 -2.898 1.00 41.31 C ATOM 175 C PHE A 10 1.842 2.134 -2.504 1.00 5.50 C ATOM 176 O PHE A 10 2.529 2.732 -3.334 1.00 33.31 O ATOM 177 CB PHE A 10 -0.384 1.322 -3.305 1.00 63.13 C ATOM 178 CG PHE A 10 -0.760 0.891 -4.694 1.00 62.02 C ATOM 179 CD1 PHE A 10 -0.180 1.489 -5.800 1.00 70.24 C ATOM 180 CD2 PHE A 10 -1.695 -0.113 -4.892 1.00 32.32 C ATOM 181 CE1 PHE A 10 -0.523 1.094 -7.079 1.00 73.45 C ATOM 182 CE2 PHE A 10 -2.042 -0.513 -6.169 1.00 15.54 C ATOM 183 CZ PHE A 10 -1.457 0.092 -7.264 1.00 24.40 C ATOM 0 H PHE A 10 0.079 -0.105 -1.326 1.00 0.03 H new ATOM 0 HA PHE A 10 1.520 0.424 -3.746 1.00 41.31 H new ATOM 0 HB2 PHE A 10 -1.097 0.900 -2.597 1.00 63.13 H new ATOM 0 HB3 PHE A 10 -0.468 2.406 -3.234 1.00 63.13 H new ATOM 0 HD1 PHE A 10 0.549 2.274 -5.661 1.00 70.24 H new ATOM 0 HD2 PHE A 10 -2.157 -0.588 -4.039 1.00 32.32 H new ATOM 0 HE1 PHE A 10 -0.062 1.568 -7.933 1.00 73.45 H new ATOM 0 HE2 PHE A 10 -2.770 -1.298 -6.310 1.00 15.54 H new ATOM 0 HZ PHE A 10 -1.729 -0.217 -8.263 1.00 24.40 H new ATOM 193 N PHE A 11 1.759 2.509 -1.232 1.00 70.40 N ATOM 194 CA PHE A 11 2.485 3.669 -0.727 1.00 12.20 C ATOM 195 C PHE A 11 3.947 3.323 -0.462 1.00 22.04 C ATOM 196 O PHE A 11 4.734 4.177 -0.055 1.00 21.33 O ATOM 197 CB PHE A 11 1.831 4.187 0.556 1.00 35.31 C ATOM 198 CG PHE A 11 0.740 5.189 0.309 1.00 1.35 C ATOM 199 CD1 PHE A 11 1.037 6.535 0.163 1.00 43.33 C ATOM 200 CD2 PHE A 11 -0.584 4.787 0.225 1.00 22.14 C ATOM 201 CE1 PHE A 11 0.036 7.460 -0.065 1.00 11.20 C ATOM 202 CE2 PHE A 11 -1.589 5.707 -0.002 1.00 20.22 C ATOM 203 CZ PHE A 11 -1.279 7.046 -0.146 1.00 61.51 C ATOM 0 H PHE A 11 1.196 2.026 -0.532 1.00 70.40 H new ATOM 0 HA PHE A 11 2.447 4.449 -1.487 1.00 12.20 H new ATOM 0 HB2 PHE A 11 1.420 3.344 1.111 1.00 35.31 H new ATOM 0 HB3 PHE A 11 2.595 4.642 1.186 1.00 35.31 H new ATOM 0 HD1 PHE A 11 2.063 6.865 0.228 1.00 43.33 H new ATOM 0 HD2 PHE A 11 -0.833 3.742 0.338 1.00 22.14 H new ATOM 0 HE1 PHE A 11 0.282 8.505 -0.180 1.00 11.20 H new ATOM 0 HE2 PHE A 11 -2.616 5.380 -0.067 1.00 20.22 H new ATOM 0 HZ PHE A 11 -2.064 7.767 -0.322 1.00 61.51 H new ATOM 213 N ARG A 12 4.302 2.064 -0.694 1.00 64.13 N ATOM 214 CA ARG A 12 5.668 1.603 -0.479 1.00 3.33 C ATOM 215 C ARG A 12 6.494 1.733 -1.756 1.00 1.21 C ATOM 216 O ARG A 12 7.330 0.881 -2.057 1.00 5.51 O ATOM 217 CB ARG A 12 5.670 0.149 -0.004 1.00 24.30 C ATOM 218 CG ARG A 12 6.622 -0.113 1.153 1.00 51.34 C ATOM 219 CD ARG A 12 5.914 -0.795 2.312 1.00 24.13 C ATOM 220 NE ARG A 12 6.741 -1.831 2.926 1.00 43.34 N ATOM 221 CZ ARG A 12 6.351 -2.565 3.961 1.00 22.03 C ATOM 222 NH1 ARG A 12 5.152 -2.380 4.495 1.00 24.22 N ATOM 223 NH2 ARG A 12 7.161 -3.488 4.464 1.00 22.20 N ATOM 0 H ARG A 12 3.662 1.345 -1.031 1.00 64.13 H new ATOM 0 HA ARG A 12 6.119 2.230 0.290 1.00 3.33 H new ATOM 0 HB2 ARG A 12 4.660 -0.127 0.298 1.00 24.30 H new ATOM 0 HB3 ARG A 12 5.940 -0.497 -0.839 1.00 24.30 H new ATOM 0 HG2 ARG A 12 7.448 -0.737 0.812 1.00 51.34 H new ATOM 0 HG3 ARG A 12 7.053 0.829 1.492 1.00 51.34 H new ATOM 0 HD2 ARG A 12 5.649 -0.051 3.063 1.00 24.13 H new ATOM 0 HD3 ARG A 12 4.983 -1.237 1.958 1.00 24.13 H new ATOM 0 HE ARG A 12 7.669 -2.000 2.538 1.00 43.34 H new ATOM 0 HH11 ARG A 12 4.526 -1.672 4.111 1.00 24.22 H new ATOM 0 HH12 ARG A 12 4.855 -2.946 5.290 1.00 24.22 H new ATOM 0 HH21 ARG A 12 8.084 -3.634 4.055 1.00 22.20 H new ATOM 0 HH22 ARG A 12 6.861 -4.052 5.259 1.00 22.20 H new ATOM 237 N LYS A 13 6.252 2.804 -2.504 1.00 1.13 N ATOM 238 CA LYS A 13 6.972 3.048 -3.748 1.00 23.23 C ATOM 239 C LYS A 13 8.206 3.910 -3.502 1.00 70.22 C ATOM 240 O LYS A 13 8.480 4.848 -4.253 1.00 20.31 O ATOM 241 CB LYS A 13 6.056 3.729 -4.767 1.00 71.11 C ATOM 242 CG LYS A 13 6.300 3.284 -6.198 1.00 30.43 C ATOM 243 CD LYS A 13 5.220 2.328 -6.677 1.00 53.00 C ATOM 244 CE LYS A 13 5.585 1.698 -8.012 1.00 53.12 C ATOM 245 NZ LYS A 13 6.203 0.355 -7.840 1.00 74.45 N ATOM 0 H LYS A 13 5.562 3.518 -2.270 1.00 1.13 H new ATOM 0 HA LYS A 13 7.295 2.086 -4.146 1.00 23.23 H new ATOM 0 HB2 LYS A 13 5.018 3.524 -4.504 1.00 71.11 H new ATOM 0 HB3 LYS A 13 6.194 4.808 -4.703 1.00 71.11 H new ATOM 0 HG2 LYS A 13 6.331 4.156 -6.851 1.00 30.43 H new ATOM 0 HG3 LYS A 13 7.274 2.799 -6.268 1.00 30.43 H new ATOM 0 HD2 LYS A 13 5.070 1.545 -5.933 1.00 53.00 H new ATOM 0 HD3 LYS A 13 4.275 2.863 -6.772 1.00 53.00 H new ATOM 0 HE2 LYS A 13 4.691 1.610 -8.629 1.00 53.12 H new ATOM 0 HE3 LYS A 13 6.277 2.351 -8.545 1.00 53.12 H new ATOM 0 HZ1 LYS A 13 6.437 -0.041 -8.773 1.00 74.45 H new ATOM 0 HZ2 LYS A 13 7.070 0.442 -7.273 1.00 74.45 H new ATOM 0 HZ3 LYS A 13 5.534 -0.276 -7.354 1.00 74.45 H new ATOM 259 N HIS A 14 8.950 3.586 -2.449 1.00 34.41 N ATOM 260 CA HIS A 14 10.156 4.329 -2.107 1.00 2.22 C ATOM 261 C HIS A 14 11.257 3.388 -1.628 1.00 21.01 C ATOM 262 O HIS A 14 12.306 3.271 -2.262 1.00 63.02 O ATOM 263 CB HIS A 14 9.851 5.368 -1.026 1.00 72.22 C ATOM 264 CG HIS A 14 10.113 6.777 -1.459 1.00 41.13 C ATOM 265 ND1 HIS A 14 9.223 7.509 -2.217 1.00 14.43 N ATOM 266 CD2 HIS A 14 11.172 7.591 -1.237 1.00 33.55 C ATOM 267 CE1 HIS A 14 9.723 8.711 -2.442 1.00 2.31 C ATOM 268 NE2 HIS A 14 10.905 8.786 -1.857 1.00 11.00 N ATOM 0 H HIS A 14 8.738 2.813 -1.818 1.00 34.41 H new ATOM 0 HA HIS A 14 10.505 4.840 -3.004 1.00 2.22 H new ATOM 0 HB2 HIS A 14 8.806 5.276 -0.730 1.00 72.22 H new ATOM 0 HB3 HIS A 14 10.453 5.150 -0.144 1.00 72.22 H new ATOM 0 HD2 HIS A 14 12.062 7.345 -0.676 1.00 33.55 H new ATOM 0 HE1 HIS A 14 9.247 9.498 -3.008 1.00 2.31 H new ATOM 0 HE2 HIS A 14 11.520 9.600 -1.865 1.00 11.00 H new ATOM 276 N ILE A 15 11.011 2.721 -0.505 1.00 40.15 N ATOM 277 CA ILE A 15 11.981 1.790 0.057 1.00 3.24 C ATOM 278 C ILE A 15 11.743 0.372 -0.451 1.00 52.33 C ATOM 279 O ILE A 15 12.687 -0.369 -0.725 1.00 53.13 O ATOM 280 CB ILE A 15 11.930 1.786 1.597 1.00 44.44 C ATOM 281 CG1 ILE A 15 11.957 3.219 2.133 1.00 51.31 C ATOM 282 CG2 ILE A 15 13.092 0.982 2.164 1.00 51.35 C ATOM 283 CD1 ILE A 15 10.584 3.770 2.450 1.00 0.43 C ATOM 0 H ILE A 15 10.149 2.808 0.033 1.00 40.15 H new ATOM 0 HA ILE A 15 12.966 2.128 -0.266 1.00 3.24 H new ATOM 0 HB ILE A 15 10.999 1.316 1.914 1.00 44.44 H new ATOM 0 HG12 ILE A 15 12.569 3.250 3.034 1.00 51.31 H new ATOM 0 HG13 ILE A 15 12.438 3.864 1.398 1.00 51.31 H new ATOM 0 HG21 ILE A 15 13.042 0.989 3.253 1.00 51.35 H new ATOM 0 HG22 ILE A 15 13.033 -0.045 1.804 1.00 51.35 H new ATOM 0 HG23 ILE A 15 14.034 1.426 1.841 1.00 51.35 H new ATOM 0 HD11 ILE A 15 10.679 4.789 2.825 1.00 0.43 H new ATOM 0 HD12 ILE A 15 9.975 3.771 1.546 1.00 0.43 H new ATOM 0 HD13 ILE A 15 10.108 3.147 3.207 1.00 0.43 H new ATOM 295 N THR A 16 10.472 0.001 -0.576 1.00 70.45 N ATOM 296 CA THR A 16 10.108 -1.328 -1.054 1.00 2.34 C ATOM 297 C THR A 16 11.061 -2.387 -0.510 1.00 54.13 C ATOM 298 O THR A 16 10.924 -3.572 -0.813 1.00 24.21 O ATOM 299 CB THR A 16 10.110 -1.393 -2.592 1.00 34.01 C ATOM 300 OG1 THR A 16 9.532 -2.627 -3.032 1.00 25.32 O ATOM 301 CG2 THR A 16 11.525 -1.267 -3.137 1.00 1.02 C ATOM 0 H THR A 16 9.678 0.601 -0.353 1.00 70.45 H new ATOM 0 HA THR A 16 9.100 -1.529 -0.692 1.00 2.34 H new ATOM 0 HB THR A 16 9.516 -0.560 -2.969 1.00 34.01 H new ATOM 0 HG1 THR A 16 9.771 -3.342 -2.406 1.00 25.32 H new ATOM 0 HG21 THR A 16 11.501 -1.316 -4.226 1.00 1.02 H new ATOM 0 HG22 THR A 16 11.951 -0.313 -2.826 1.00 1.02 H new ATOM 0 HG23 THR A 16 12.138 -2.082 -2.751 1.00 1.02 H new