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= -0.128 X(o=-0.13,f=-0.021) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.480 -2.574 0.338 1.00 10.41 N ATOM 107 CA TYR A 6 -3.689 -2.385 -0.872 1.00 74.12 C ATOM 108 C TYR A 6 -2.817 -1.137 -0.764 1.00 34.54 C ATOM 109 O TYR A 6 -1.762 -1.047 -1.393 1.00 22.12 O ATOM 110 CB TYR A 6 -4.604 -2.277 -2.093 1.00 63.44 C ATOM 111 CG TYR A 6 -5.328 -0.954 -2.192 1.00 33.24 C ATOM 112 CD1 TYR A 6 -6.450 -0.694 -1.414 1.00 32.22 C ATOM 113 CD2 TYR A 6 -4.891 0.037 -3.062 1.00 21.11 C ATOM 114 CE1 TYR A 6 -7.116 0.513 -1.501 1.00 55.14 C ATOM 115 CE2 TYR A 6 -5.549 1.248 -3.155 1.00 2.15 C ATOM 116 CZ TYR A 6 -6.661 1.481 -2.373 1.00 71.14 C ATOM 117 OH TYR A 6 -7.320 2.686 -2.462 1.00 10.03 O ATOM 0 HA TYR A 6 -3.038 -3.252 -0.989 1.00 74.12 H new ATOM 0 HB2 TYR A 6 -4.011 -2.425 -2.995 1.00 63.44 H new ATOM 0 HB3 TYR A 6 -5.338 -3.082 -2.059 1.00 63.44 H new ATOM 0 HD1 TYR A 6 -6.807 -1.449 -0.729 1.00 32.22 H new ATOM 0 HD2 TYR A 6 -4.021 -0.143 -3.677 1.00 21.11 H new ATOM 0 HE1 TYR A 6 -7.987 0.698 -0.890 1.00 55.14 H new ATOM 0 HE2 TYR A 6 -5.195 2.008 -3.836 1.00 2.15 H new ATOM 0 HH TYR A 6 -6.871 3.256 -3.121 1.00 10.03 H new ATOM 127 N LEU A 7 -3.265 -0.179 0.039 1.00 41.45 N ATOM 128 CA LEU A 7 -2.527 1.064 0.232 1.00 72.22 C ATOM 129 C LEU A 7 -1.285 0.833 1.086 1.00 1.50 C ATOM 130 O LEU A 7 -0.316 1.588 1.009 1.00 41.31 O ATOM 131 CB LEU A 7 -3.423 2.116 0.888 1.00 45.32 C ATOM 132 CG LEU A 7 -4.616 2.593 0.060 1.00 42.44 C ATOM 133 CD1 LEU A 7 -5.527 3.479 0.895 1.00 31.52 C ATOM 134 CD2 LEU A 7 -4.141 3.335 -1.182 1.00 75.30 C ATOM 0 H LEU A 7 -4.136 -0.239 0.567 1.00 41.45 H new ATOM 0 HA LEU A 7 -2.210 1.425 -0.746 1.00 72.22 H new ATOM 0 HB2 LEU A 7 -3.798 1.710 1.828 1.00 45.32 H new ATOM 0 HB3 LEU A 7 -2.810 2.982 1.137 1.00 45.32 H new ATOM 0 HG LEU A 7 -5.185 1.719 -0.257 1.00 42.44 H new ATOM 0 HD11 LEU A 7 -6.370 3.808 0.288 1.00 31.52 H new ATOM 0 HD12 LEU A 7 -5.895 2.916 1.753 1.00 31.52 H new ATOM 0 HD13 LEU A 7 -4.969 4.348 1.244 1.00 31.52 H new ATOM 0 HD21 LEU A 7 -5.004 3.667 -1.759 1.00 75.30 H new ATOM 0 HD22 LEU A 7 -3.548 4.200 -0.885 1.00 75.30 H new ATOM 0 HD23 LEU A 7 -3.530 2.669 -1.792 1.00 75.30 H new ATOM 146 N SER A 8 -1.320 -0.217 1.899 1.00 23.25 N ATOM 147 CA SER A 8 -0.197 -0.548 2.770 1.00 14.14 C ATOM 148 C SER A 8 1.045 -0.884 1.951 1.00 51.12 C ATOM 149 O SER A 8 2.163 -0.875 2.466 1.00 61.14 O ATOM 150 CB SER A 8 -0.558 -1.726 3.678 1.00 41.53 C ATOM 151 OG SER A 8 0.262 -1.749 4.833 1.00 53.23 O ATOM 0 H SER A 8 -2.113 -0.854 1.973 1.00 23.25 H new ATOM 0 HA SER A 8 0.021 0.323 3.387 1.00 14.14 H new ATOM 0 HB2 SER A 8 -1.605 -1.655 3.973 1.00 41.53 H new ATOM 0 HB3 SER A 8 -0.445 -2.661 3.129 1.00 41.53 H new ATOM 0 HG SER A 8 0.011 -2.510 5.398 1.00 53.23 H new ATOM 157 N VAL A 9 0.840 -1.180 0.672 1.00 63.21 N ATOM 158 CA VAL A 9 1.942 -1.518 -0.221 1.00 64.33 C ATOM 159 C VAL A 9 2.047 -0.520 -1.368 1.00 42.21 C ATOM 160 O VAL A 9 3.119 -0.325 -1.940 1.00 5.10 O ATOM 161 CB VAL A 9 1.779 -2.936 -0.802 1.00 3.30 C ATOM 162 CG1 VAL A 9 0.390 -3.115 -1.392 1.00 52.02 C ATOM 163 CG2 VAL A 9 2.851 -3.209 -1.846 1.00 63.45 C ATOM 0 H VAL A 9 -0.079 -1.193 0.231 1.00 63.21 H new ATOM 0 HA VAL A 9 2.854 -1.479 0.374 1.00 64.33 H new ATOM 0 HB VAL A 9 1.899 -3.658 0.006 1.00 3.30 H new ATOM 0 HG11 VAL A 9 0.294 -4.122 -1.797 1.00 52.02 H new ATOM 0 HG12 VAL A 9 -0.358 -2.964 -0.614 1.00 52.02 H new ATOM 0 HG13 VAL A 9 0.237 -2.387 -2.189 1.00 52.02 H new ATOM 0 HG21 VAL A 9 2.721 -4.215 -2.246 1.00 63.45 H new ATOM 0 HG22 VAL A 9 2.765 -2.483 -2.654 1.00 63.45 H new ATOM 0 HG23 VAL A 9 3.836 -3.125 -1.387 1.00 63.45 H new ATOM 173 N PHE A 10 0.925 0.111 -1.700 1.00 41.35 N ATOM 174 CA PHE A 10 0.890 1.091 -2.780 1.00 63.40 C ATOM 175 C PHE A 10 1.766 2.295 -2.450 1.00 72.01 C ATOM 176 O PHE A 10 2.281 2.966 -3.345 1.00 3.34 O ATOM 177 CB PHE A 10 -0.548 1.545 -3.038 1.00 2.45 C ATOM 178 CG PHE A 10 -0.897 1.631 -4.495 1.00 72.32 C ATOM 179 CD1 PHE A 10 -0.362 2.630 -5.292 1.00 64.33 C ATOM 180 CD2 PHE A 10 -1.761 0.713 -5.069 1.00 74.44 C ATOM 181 CE1 PHE A 10 -0.683 2.710 -6.634 1.00 43.42 C ATOM 182 CE2 PHE A 10 -2.086 0.789 -6.410 1.00 73.45 C ATOM 183 CZ PHE A 10 -1.545 1.789 -7.195 1.00 21.54 C ATOM 0 H PHE A 10 0.029 -0.039 -1.237 1.00 41.35 H new ATOM 0 HA PHE A 10 1.280 0.617 -3.681 1.00 63.40 H new ATOM 0 HB2 PHE A 10 -1.233 0.852 -2.549 1.00 2.45 H new ATOM 0 HB3 PHE A 10 -0.700 2.521 -2.578 1.00 2.45 H new ATOM 0 HD1 PHE A 10 0.313 3.354 -4.860 1.00 64.33 H new ATOM 0 HD2 PHE A 10 -2.186 -0.072 -4.461 1.00 74.44 H new ATOM 0 HE1 PHE A 10 -0.259 3.494 -7.244 1.00 43.42 H new ATOM 0 HE2 PHE A 10 -2.762 0.067 -6.844 1.00 73.45 H new ATOM 0 HZ PHE A 10 -1.796 1.850 -8.244 1.00 21.54 H new ATOM 193 N PHE A 11 1.930 2.565 -1.159 1.00 61.41 N ATOM 194 CA PHE A 11 2.741 3.690 -0.710 1.00 65.11 C ATOM 195 C PHE A 11 4.210 3.291 -0.597 1.00 70.40 C ATOM 196 O PHE A 11 5.074 4.128 -0.341 1.00 23.03 O ATOM 197 CB PHE A 11 2.235 4.204 0.640 1.00 62.03 C ATOM 198 CG PHE A 11 1.159 5.245 0.519 1.00 24.22 C ATOM 199 CD1 PHE A 11 1.485 6.585 0.392 1.00 11.53 C ATOM 200 CD2 PHE A 11 -0.178 4.883 0.534 1.00 64.44 C ATOM 201 CE1 PHE A 11 0.497 7.546 0.281 1.00 62.32 C ATOM 202 CE2 PHE A 11 -1.170 5.838 0.422 1.00 60.14 C ATOM 203 CZ PHE A 11 -0.832 7.172 0.297 1.00 34.32 C ATOM 0 H PHE A 11 1.512 2.020 -0.405 1.00 61.41 H new ATOM 0 HA PHE A 11 2.655 4.486 -1.450 1.00 65.11 H new ATOM 0 HB2 PHE A 11 1.853 3.364 1.220 1.00 62.03 H new ATOM 0 HB3 PHE A 11 3.073 4.622 1.198 1.00 62.03 H new ATOM 0 HD1 PHE A 11 2.523 6.883 0.380 1.00 11.53 H new ATOM 0 HD2 PHE A 11 -0.448 3.842 0.634 1.00 64.44 H new ATOM 0 HE1 PHE A 11 0.764 8.588 0.182 1.00 62.32 H new ATOM 0 HE2 PHE A 11 -2.209 5.542 0.432 1.00 60.14 H new ATOM 0 HZ PHE A 11 -1.606 7.921 0.212 1.00 34.32 H new ATOM 213 N ARG A 12 4.483 2.004 -0.790 1.00 5.45 N ATOM 214 CA ARG A 12 5.845 1.492 -0.707 1.00 3.15 C ATOM 215 C ARG A 12 6.567 1.650 -2.042 1.00 72.41 C ATOM 216 O ARG A 12 7.172 0.705 -2.549 1.00 25.10 O ATOM 217 CB ARG A 12 5.836 0.020 -0.292 1.00 31.22 C ATOM 218 CG ARG A 12 6.994 -0.365 0.613 1.00 24.44 C ATOM 219 CD ARG A 12 6.515 -1.127 1.839 1.00 3.24 C ATOM 220 NE ARG A 12 7.346 -2.295 2.117 1.00 30.32 N ATOM 221 CZ ARG A 12 8.511 -2.235 2.752 1.00 41.02 C ATOM 222 NH1 ARG A 12 8.980 -1.068 3.173 1.00 42.10 N ATOM 223 NH2 ARG A 12 9.210 -3.342 2.968 1.00 75.43 N ATOM 0 H ARG A 12 3.779 1.298 -1.005 1.00 5.45 H new ATOM 0 HA ARG A 12 6.378 2.071 0.047 1.00 3.15 H new ATOM 0 HB2 ARG A 12 4.898 -0.199 0.219 1.00 31.22 H new ATOM 0 HB3 ARG A 12 5.864 -0.601 -1.187 1.00 31.22 H new ATOM 0 HG2 ARG A 12 7.703 -0.978 0.057 1.00 24.44 H new ATOM 0 HG3 ARG A 12 7.526 0.533 0.927 1.00 24.44 H new ATOM 0 HD2 ARG A 12 6.522 -0.463 2.704 1.00 3.24 H new ATOM 0 HD3 ARG A 12 5.483 -1.444 1.688 1.00 3.24 H new ATOM 0 HE ARG A 12 7.013 -3.208 1.806 1.00 30.32 H new ATOM 0 HH11 ARG A 12 8.446 -0.215 3.009 1.00 42.10 H new ATOM 0 HH12 ARG A 12 9.875 -1.024 3.661 1.00 42.10 H new ATOM 0 HH21 ARG A 12 8.853 -4.242 2.646 1.00 75.43 H new ATOM 0 HH22 ARG A 12 10.104 -3.293 3.456 1.00 75.43 H new ATOM 237 N LYS A 13 6.497 2.850 -2.608 1.00 24.12 N ATOM 238 CA LYS A 13 7.144 3.134 -3.884 1.00 32.45 C ATOM 239 C LYS A 13 8.382 4.002 -3.685 1.00 10.44 C ATOM 240 O LYS A 13 8.607 4.960 -4.426 1.00 32.23 O ATOM 241 CB LYS A 13 6.165 3.832 -4.831 1.00 21.45 C ATOM 242 CG LYS A 13 6.316 3.407 -6.281 1.00 53.40 C ATOM 243 CD LYS A 13 5.998 4.549 -7.233 1.00 5.34 C ATOM 244 CE LYS A 13 4.875 4.181 -8.190 1.00 14.25 C ATOM 245 NZ LYS A 13 4.774 5.143 -9.322 1.00 51.33 N ATOM 0 H LYS A 13 5.998 3.642 -2.203 1.00 24.12 H new ATOM 0 HA LYS A 13 7.454 2.187 -4.325 1.00 32.45 H new ATOM 0 HB2 LYS A 13 5.146 3.625 -4.504 1.00 21.45 H new ATOM 0 HB3 LYS A 13 6.309 4.910 -4.760 1.00 21.45 H new ATOM 0 HG2 LYS A 13 7.334 3.060 -6.455 1.00 53.40 H new ATOM 0 HG3 LYS A 13 5.653 2.566 -6.486 1.00 53.40 H new ATOM 0 HD2 LYS A 13 5.715 5.433 -6.661 1.00 5.34 H new ATOM 0 HD3 LYS A 13 6.891 4.810 -7.801 1.00 5.34 H new ATOM 0 HE2 LYS A 13 5.045 3.177 -8.580 1.00 14.25 H new ATOM 0 HE3 LYS A 13 3.929 4.157 -7.648 1.00 14.25 H new ATOM 0 HZ1 LYS A 13 3.997 4.858 -9.952 1.00 51.33 H new ATOM 0 HZ2 LYS A 13 4.587 6.097 -8.952 1.00 51.33 H new ATOM 0 HZ3 LYS A 13 5.667 5.148 -9.854 1.00 51.33 H new ATOM 259 N HIS A 14 9.184 3.662 -2.680 1.00 61.42 N ATOM 260 CA HIS A 14 10.401 4.410 -2.386 1.00 23.41 C ATOM 261 C HIS A 14 11.571 3.464 -2.130 1.00 55.53 C ATOM 262 O HIS A 14 12.661 3.650 -2.672 1.00 41.04 O ATOM 263 CB HIS A 14 10.188 5.316 -1.173 1.00 74.30 C ATOM 264 CG HIS A 14 10.340 6.774 -1.480 1.00 41.23 C ATOM 265 ND1 HIS A 14 9.522 7.745 -0.946 1.00 53.41 N ATOM 266 CD2 HIS A 14 11.227 7.424 -2.271 1.00 32.11 C ATOM 267 CE1 HIS A 14 9.896 8.930 -1.395 1.00 72.14 C ATOM 268 NE2 HIS A 14 10.929 8.763 -2.201 1.00 71.35 N ATOM 0 H HIS A 14 9.013 2.874 -2.056 1.00 61.42 H new ATOM 0 HA HIS A 14 10.638 5.027 -3.253 1.00 23.41 H new ATOM 0 HB2 HIS A 14 9.191 5.140 -0.769 1.00 74.30 H new ATOM 0 HB3 HIS A 14 10.900 5.041 -0.395 1.00 74.30 H new ATOM 0 HD2 HIS A 14 12.020 6.973 -2.849 1.00 32.11 H new ATOM 0 HE1 HIS A 14 9.435 9.874 -1.145 1.00 72.14 H new ATOM 0 HE2 HIS A 14 11.425 9.507 -2.692 1.00 71.35 H new ATOM 276 N ILE A 15 11.338 2.453 -1.300 1.00 50.44 N ATOM 277 CA ILE A 15 12.372 1.480 -0.972 1.00 61.14 C ATOM 278 C ILE A 15 12.043 0.110 -1.557 1.00 2.41 C ATOM 279 O ILE A 15 12.936 -0.642 -1.948 1.00 2.25 O ATOM 280 CB ILE A 15 12.557 1.345 0.550 1.00 13.33 C ATOM 281 CG1 ILE A 15 12.566 2.726 1.209 1.00 24.31 C ATOM 282 CG2 ILE A 15 13.842 0.594 0.864 1.00 62.33 C ATOM 283 CD1 ILE A 15 11.204 3.175 1.692 1.00 21.20 C ATOM 0 H ILE A 15 10.442 2.286 -0.842 1.00 50.44 H new ATOM 0 HA ILE A 15 13.300 1.847 -1.410 1.00 61.14 H new ATOM 0 HB ILE A 15 11.720 0.776 0.953 1.00 13.33 H new ATOM 0 HG12 ILE A 15 13.255 2.712 2.053 1.00 24.31 H new ATOM 0 HG13 ILE A 15 12.949 3.457 0.497 1.00 24.31 H new ATOM 0 HG21 ILE A 15 13.958 0.507 1.944 1.00 62.33 H new ATOM 0 HG22 ILE A 15 13.799 -0.402 0.422 1.00 62.33 H new ATOM 0 HG23 ILE A 15 14.691 1.138 0.451 1.00 62.33 H new ATOM 0 HD11 ILE A 15 11.287 4.162 2.148 1.00 21.20 H new ATOM 0 HD12 ILE A 15 10.516 3.222 0.848 1.00 21.20 H new ATOM 0 HD13 ILE A 15 10.827 2.465 2.429 1.00 21.20 H new ATOM 295 N THR A 16 10.753 -0.207 -1.617 1.00 42.23 N ATOM 296 CA THR A 16 10.305 -1.485 -2.154 1.00 50.01 C ATOM 297 C THR A 16 8.784 -1.556 -2.208 1.00 71.21 C ATOM 298 O THR A 16 8.194 -1.659 -3.285 1.00 24.42 O ATOM 299 CB THR A 16 10.833 -2.664 -1.315 1.00 63.20 C ATOM 300 OG1 THR A 16 10.557 -3.901 -1.979 1.00 73.23 O ATOM 301 CG2 THR A 16 10.196 -2.671 0.067 1.00 63.52 C ATOM 0 H THR A 16 10.001 0.404 -1.300 1.00 42.23 H new ATOM 0 HA THR A 16 10.706 -1.560 -3.165 1.00 50.01 H new ATOM 0 HB THR A 16 11.911 -2.547 -1.201 1.00 63.20 H new ATOM 0 HG1 THR A 16 10.898 -4.645 -1.440 1.00 73.23 H new ATOM 0 HG21 THR A 16 10.584 -3.512 0.642 1.00 63.52 H new ATOM 0 HG22 THR A 16 10.433 -1.740 0.582 1.00 63.52 H new ATOM 0 HG23 THR A 16 9.115 -2.766 -0.031 1.00 63.52 H new