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= -0.0817 X(o=-0.082,f=-0.0034) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 106 N TYR A 6 -4.529 -2.347 0.412 1.00 3.01 N ATOM 107 CA TYR A 6 -3.983 -2.088 -0.915 1.00 13.20 C ATOM 108 C TYR A 6 -3.006 -0.917 -0.882 1.00 43.13 C ATOM 109 O TYR A 6 -2.026 -0.890 -1.628 1.00 11.55 O ATOM 110 CB TYR A 6 -5.111 -1.797 -1.906 1.00 31.32 C ATOM 111 CG TYR A 6 -6.394 -2.536 -1.597 1.00 11.34 C ATOM 112 CD1 TYR A 6 -7.360 -1.975 -0.771 1.00 52.14 C ATOM 113 CD2 TYR A 6 -6.639 -3.795 -2.131 1.00 41.11 C ATOM 114 CE1 TYR A 6 -8.533 -2.647 -0.487 1.00 21.14 C ATOM 115 CE2 TYR A 6 -7.809 -4.474 -1.853 1.00 35.24 C ATOM 116 CZ TYR A 6 -8.753 -3.896 -1.029 1.00 61.20 C ATOM 117 OH TYR A 6 -9.920 -4.568 -0.748 1.00 33.12 O ATOM 0 HA TYR A 6 -3.445 -2.979 -1.239 1.00 13.20 H new ATOM 0 HB2 TYR A 6 -5.311 -0.726 -1.912 1.00 31.32 H new ATOM 0 HB3 TYR A 6 -4.780 -2.065 -2.909 1.00 31.32 H new ATOM 0 HD1 TYR A 6 -7.191 -0.998 -0.344 1.00 52.14 H new ATOM 0 HD2 TYR A 6 -5.901 -4.251 -2.775 1.00 41.11 H new ATOM 0 HE1 TYR A 6 -9.274 -2.196 0.156 1.00 21.14 H new ATOM 0 HE2 TYR A 6 -7.984 -5.451 -2.278 1.00 35.24 H new ATOM 0 HH TYR A 6 -9.919 -5.433 -1.209 1.00 33.12 H new ATOM 127 N LEU A 7 -3.279 0.050 -0.012 1.00 30.30 N ATOM 128 CA LEU A 7 -2.425 1.224 0.120 1.00 21.24 C ATOM 129 C LEU A 7 -1.220 0.924 1.006 1.00 70.31 C ATOM 130 O LEU A 7 -0.228 1.652 0.989 1.00 25.44 O ATOM 131 CB LEU A 7 -3.220 2.395 0.701 1.00 4.21 C ATOM 132 CG LEU A 7 -4.318 2.969 -0.195 1.00 3.23 C ATOM 133 CD1 LEU A 7 -3.785 3.227 -1.596 1.00 30.22 C ATOM 134 CD2 LEU A 7 -5.514 2.029 -0.241 1.00 45.20 C ATOM 0 H LEU A 7 -4.086 0.043 0.612 1.00 30.30 H new ATOM 0 HA LEU A 7 -2.065 1.494 -0.873 1.00 21.24 H new ATOM 0 HB2 LEU A 7 -3.675 2.071 1.637 1.00 4.21 H new ATOM 0 HB3 LEU A 7 -2.523 3.196 0.946 1.00 4.21 H new ATOM 0 HG LEU A 7 -4.644 3.920 0.227 1.00 3.23 H new ATOM 0 HD11 LEU A 7 -4.581 3.635 -2.219 1.00 30.22 H new ATOM 0 HD12 LEU A 7 -2.961 3.939 -1.547 1.00 30.22 H new ATOM 0 HD13 LEU A 7 -3.430 2.291 -2.028 1.00 30.22 H new ATOM 0 HD21 LEU A 7 -6.286 2.453 -0.883 1.00 45.20 H new ATOM 0 HD22 LEU A 7 -5.202 1.063 -0.638 1.00 45.20 H new ATOM 0 HD23 LEU A 7 -5.912 1.897 0.765 1.00 45.20 H new ATOM 146 N SER A 8 -1.313 -0.154 1.779 1.00 43.42 N ATOM 147 CA SER A 8 -0.231 -0.549 2.673 1.00 33.41 C ATOM 148 C SER A 8 0.971 -1.052 1.881 1.00 63.54 C ATOM 149 O SER A 8 2.078 -1.158 2.410 1.00 34.50 O ATOM 150 CB SER A 8 -0.711 -1.635 3.638 1.00 74.15 C ATOM 151 OG SER A 8 0.298 -2.606 3.856 1.00 64.11 O ATOM 0 H SER A 8 -2.126 -0.769 1.804 1.00 43.42 H new ATOM 0 HA SER A 8 0.074 0.327 3.245 1.00 33.41 H new ATOM 0 HB2 SER A 8 -0.995 -1.182 4.588 1.00 74.15 H new ATOM 0 HB3 SER A 8 -1.602 -2.116 3.235 1.00 74.15 H new ATOM 0 HG SER A 8 -0.033 -3.288 4.477 1.00 64.11 H new ATOM 157 N VAL A 9 0.747 -1.361 0.608 1.00 44.01 N ATOM 158 CA VAL A 9 1.811 -1.852 -0.260 1.00 3.12 C ATOM 159 C VAL A 9 2.064 -0.892 -1.417 1.00 23.11 C ATOM 160 O VAL A 9 3.157 -0.861 -1.985 1.00 35.23 O ATOM 161 CB VAL A 9 1.477 -3.244 -0.826 1.00 61.05 C ATOM 162 CG1 VAL A 9 1.086 -4.196 0.294 1.00 65.45 C ATOM 163 CG2 VAL A 9 0.369 -3.145 -1.863 1.00 14.30 C ATOM 0 H VAL A 9 -0.163 -1.280 0.154 1.00 44.01 H new ATOM 0 HA VAL A 9 2.710 -1.924 0.352 1.00 3.12 H new ATOM 0 HB VAL A 9 2.367 -3.642 -1.315 1.00 61.05 H new ATOM 0 HG11 VAL A 9 0.853 -5.175 -0.125 1.00 65.45 H new ATOM 0 HG12 VAL A 9 1.913 -4.290 0.997 1.00 65.45 H new ATOM 0 HG13 VAL A 9 0.211 -3.806 0.814 1.00 65.45 H new ATOM 0 HG21 VAL A 9 0.146 -4.138 -2.253 1.00 14.30 H new ATOM 0 HG22 VAL A 9 -0.525 -2.727 -1.401 1.00 14.30 H new ATOM 0 HG23 VAL A 9 0.692 -2.499 -2.680 1.00 14.30 H new ATOM 173 N PHE A 10 1.048 -0.108 -1.761 1.00 3.42 N ATOM 174 CA PHE A 10 1.160 0.854 -2.851 1.00 72.24 C ATOM 175 C PHE A 10 1.976 2.070 -2.422 1.00 51.35 C ATOM 176 O PHE A 10 2.771 2.602 -3.197 1.00 43.23 O ATOM 177 CB PHE A 10 -0.230 1.296 -3.314 1.00 2.32 C ATOM 178 CG PHE A 10 -0.552 0.886 -4.721 1.00 70.34 C ATOM 179 CD1 PHE A 10 0.154 1.414 -5.790 1.00 30.23 C ATOM 180 CD2 PHE A 10 -1.562 -0.028 -4.978 1.00 32.24 C ATOM 181 CE1 PHE A 10 -0.139 1.038 -7.088 1.00 4.43 C ATOM 182 CE2 PHE A 10 -1.859 -0.408 -6.273 1.00 11.32 C ATOM 183 CZ PHE A 10 -1.148 0.126 -7.329 1.00 13.25 C ATOM 0 H PHE A 10 0.138 -0.120 -1.301 1.00 3.42 H new ATOM 0 HA PHE A 10 1.674 0.368 -3.680 1.00 72.24 H new ATOM 0 HB2 PHE A 10 -0.978 0.876 -2.642 1.00 2.32 H new ATOM 0 HB3 PHE A 10 -0.303 2.381 -3.235 1.00 2.32 H new ATOM 0 HD1 PHE A 10 0.943 2.128 -5.607 1.00 30.23 H new ATOM 0 HD2 PHE A 10 -2.123 -0.448 -4.157 1.00 32.24 H new ATOM 0 HE1 PHE A 10 0.420 1.457 -7.912 1.00 4.43 H new ATOM 0 HE2 PHE A 10 -2.647 -1.123 -6.459 1.00 11.32 H new ATOM 0 HZ PHE A 10 -1.380 -0.169 -8.342 1.00 13.25 H new ATOM 193 N PHE A 11 1.774 2.505 -1.183 1.00 34.54 N ATOM 194 CA PHE A 11 2.489 3.658 -0.650 1.00 32.42 C ATOM 195 C PHE A 11 3.982 3.365 -0.533 1.00 53.00 C ATOM 196 O PHE A 11 4.791 4.276 -0.354 1.00 62.14 O ATOM 197 CB PHE A 11 1.925 4.047 0.718 1.00 54.54 C ATOM 198 CG PHE A 11 0.883 5.127 0.651 1.00 41.43 C ATOM 199 CD1 PHE A 11 -0.447 4.812 0.423 1.00 14.44 C ATOM 200 CD2 PHE A 11 1.233 6.457 0.814 1.00 5.52 C ATOM 201 CE1 PHE A 11 -1.409 5.803 0.362 1.00 64.11 C ATOM 202 CE2 PHE A 11 0.277 7.453 0.754 1.00 71.23 C ATOM 203 CZ PHE A 11 -1.046 7.125 0.527 1.00 45.55 C ATOM 0 H PHE A 11 1.120 2.076 -0.529 1.00 34.54 H new ATOM 0 HA PHE A 11 2.353 4.490 -1.341 1.00 32.42 H new ATOM 0 HB2 PHE A 11 1.492 3.164 1.188 1.00 54.54 H new ATOM 0 HB3 PHE A 11 2.742 4.381 1.358 1.00 54.54 H new ATOM 0 HD1 PHE A 11 -0.736 3.780 0.291 1.00 14.44 H new ATOM 0 HD2 PHE A 11 2.266 6.719 0.990 1.00 5.52 H new ATOM 0 HE1 PHE A 11 -2.442 5.544 0.186 1.00 64.11 H new ATOM 0 HE2 PHE A 11 0.563 8.486 0.884 1.00 71.23 H new ATOM 0 HZ PHE A 11 -1.795 7.902 0.479 1.00 45.55 H new ATOM 213 N ARG A 12 4.338 2.088 -0.632 1.00 45.52 N ATOM 214 CA ARG A 12 5.732 1.675 -0.536 1.00 4.31 C ATOM 215 C ARG A 12 6.477 1.963 -1.836 1.00 1.00 C ATOM 216 O ARG A 12 7.033 1.059 -2.459 1.00 63.41 O ATOM 217 CB ARG A 12 5.823 0.184 -0.203 1.00 41.01 C ATOM 218 CG ARG A 12 5.289 -0.165 1.177 1.00 62.24 C ATOM 219 CD ARG A 12 5.501 -1.636 1.499 1.00 73.11 C ATOM 220 NE ARG A 12 6.781 -1.873 2.160 1.00 3.13 N ATOM 221 CZ ARG A 12 7.210 -3.076 2.525 1.00 15.31 C ATOM 222 NH1 ARG A 12 6.462 -4.147 2.294 1.00 24.41 N ATOM 223 NH2 ARG A 12 8.387 -3.210 3.123 1.00 74.43 N ATOM 0 H ARG A 12 3.680 1.322 -0.779 1.00 45.52 H new ATOM 0 HA ARG A 12 6.199 2.249 0.264 1.00 4.31 H new ATOM 0 HB2 ARG A 12 5.268 -0.381 -0.952 1.00 41.01 H new ATOM 0 HB3 ARG A 12 6.864 -0.132 -0.271 1.00 41.01 H new ATOM 0 HG2 ARG A 12 5.787 0.449 1.927 1.00 62.24 H new ATOM 0 HG3 ARG A 12 4.226 0.070 1.228 1.00 62.24 H new ATOM 0 HD2 ARG A 12 4.692 -1.987 2.140 1.00 73.11 H new ATOM 0 HD3 ARG A 12 5.455 -2.219 0.579 1.00 73.11 H new ATOM 0 HE ARG A 12 7.379 -1.070 2.352 1.00 3.13 H new ATOM 0 HH11 ARG A 12 5.556 -4.047 1.836 1.00 24.41 H new ATOM 0 HH12 ARG A 12 6.793 -5.070 2.575 1.00 24.41 H new ATOM 0 HH21 ARG A 12 8.964 -2.388 3.303 1.00 74.43 H new ATOM 0 HH22 ARG A 12 8.715 -4.135 3.403 1.00 74.43 H new ATOM 237 N LYS A 13 6.482 3.228 -2.240 1.00 41.45 N ATOM 238 CA LYS A 13 7.158 3.637 -3.467 1.00 1.43 C ATOM 239 C LYS A 13 8.153 4.759 -3.190 1.00 51.32 C ATOM 240 O LYS A 13 8.338 5.656 -4.015 1.00 35.35 O ATOM 241 CB LYS A 13 6.135 4.094 -4.509 1.00 21.11 C ATOM 242 CG LYS A 13 6.429 3.589 -5.911 1.00 1.31 C ATOM 243 CD LYS A 13 5.686 4.398 -6.962 1.00 74.33 C ATOM 244 CE LYS A 13 4.619 3.563 -7.655 1.00 43.24 C ATOM 245 NZ LYS A 13 4.487 3.919 -9.095 1.00 72.43 N ATOM 0 H LYS A 13 6.026 3.989 -1.736 1.00 41.45 H new ATOM 0 HA LYS A 13 7.704 2.778 -3.856 1.00 1.43 H new ATOM 0 HB2 LYS A 13 5.145 3.751 -4.209 1.00 21.11 H new ATOM 0 HB3 LYS A 13 6.105 5.183 -4.523 1.00 21.11 H new ATOM 0 HG2 LYS A 13 7.501 3.642 -6.100 1.00 1.31 H new ATOM 0 HG3 LYS A 13 6.143 2.540 -5.988 1.00 1.31 H new ATOM 0 HD2 LYS A 13 5.223 5.267 -6.494 1.00 74.33 H new ATOM 0 HD3 LYS A 13 6.393 4.773 -7.701 1.00 74.33 H new ATOM 0 HE2 LYS A 13 4.868 2.506 -7.563 1.00 43.24 H new ATOM 0 HE3 LYS A 13 3.661 3.709 -7.155 1.00 43.24 H new ATOM 0 HZ1 LYS A 13 3.751 3.329 -9.532 1.00 72.43 H new ATOM 0 HZ2 LYS A 13 4.224 4.922 -9.182 1.00 72.43 H new ATOM 0 HZ3 LYS A 13 5.394 3.755 -9.578 1.00 72.43 H new ATOM 259 N HIS A 14 8.794 4.704 -2.027 1.00 51.01 N ATOM 260 CA HIS A 14 9.772 5.714 -1.644 1.00 4.45 C ATOM 261 C HIS A 14 10.968 5.075 -0.944 1.00 41.10 C ATOM 262 O HIS A 14 12.110 5.233 -1.377 1.00 2.21 O ATOM 263 CB HIS A 14 9.129 6.757 -0.728 1.00 70.02 C ATOM 264 CG HIS A 14 9.145 8.143 -1.295 1.00 61.31 C ATOM 265 ND1 HIS A 14 8.055 8.986 -1.256 1.00 34.43 N ATOM 266 CD2 HIS A 14 10.129 8.834 -1.916 1.00 41.34 C ATOM 267 CE1 HIS A 14 8.366 10.133 -1.829 1.00 2.34 C ATOM 268 NE2 HIS A 14 9.620 10.068 -2.238 1.00 45.41 N ATOM 0 H HIS A 14 8.653 3.970 -1.333 1.00 51.01 H new ATOM 0 HA HIS A 14 10.123 6.205 -2.551 1.00 4.45 H new ATOM 0 HB2 HIS A 14 8.097 6.467 -0.529 1.00 70.02 H new ATOM 0 HB3 HIS A 14 9.650 6.759 0.229 1.00 70.02 H new ATOM 0 HD2 HIS A 14 11.129 8.481 -2.120 1.00 41.34 H new ATOM 0 HE1 HIS A 14 7.707 10.981 -1.944 1.00 2.34 H new ATOM 0 HE2 HIS A 14 10.128 10.813 -2.715 1.00 45.41 H new ATOM 276 N ILE A 15 10.698 4.355 0.139 1.00 63.42 N ATOM 277 CA ILE A 15 11.752 3.692 0.897 1.00 23.41 C ATOM 278 C ILE A 15 11.874 2.224 0.502 1.00 72.13 C ATOM 279 O ILE A 15 12.974 1.671 0.454 1.00 35.32 O ATOM 280 CB ILE A 15 11.498 3.783 2.413 1.00 13.44 C ATOM 281 CG1 ILE A 15 11.062 5.200 2.795 1.00 44.14 C ATOM 282 CG2 ILE A 15 12.745 3.381 3.186 1.00 72.13 C ATOM 283 CD1 ILE A 15 9.563 5.400 2.769 1.00 5.41 C ATOM 0 H ILE A 15 9.759 4.216 0.511 1.00 63.42 H new ATOM 0 HA ILE A 15 12.682 4.209 0.660 1.00 23.41 H new ATOM 0 HB ILE A 15 10.696 3.093 2.673 1.00 13.44 H new ATOM 0 HG12 ILE A 15 11.433 5.428 3.794 1.00 44.14 H new ATOM 0 HG13 ILE A 15 11.527 5.911 2.112 1.00 44.14 H new ATOM 0 HG21 ILE A 15 12.548 3.451 4.256 1.00 72.13 H new ATOM 0 HG22 ILE A 15 13.015 2.356 2.933 1.00 72.13 H new ATOM 0 HG23 ILE A 15 13.566 4.048 2.924 1.00 72.13 H new ATOM 0 HD11 ILE A 15 9.328 6.427 3.050 1.00 5.41 H new ATOM 0 HD12 ILE A 15 9.187 5.204 1.765 1.00 5.41 H new ATOM 0 HD13 ILE A 15 9.092 4.714 3.473 1.00 5.41 H new ATOM 295 N THR A 16 10.737 1.597 0.216 1.00 35.04 N ATOM 296 CA THR A 16 10.715 0.194 -0.177 1.00 30.21 C ATOM 297 C THR A 16 9.868 -0.015 -1.426 1.00 42.24 C ATOM 298 O THR A 16 10.130 -0.917 -2.222 1.00 41.04 O ATOM 299 CB THR A 16 10.168 -0.697 0.955 1.00 63.51 C ATOM 300 OG1 THR A 16 10.029 0.067 2.157 1.00 11.04 O ATOM 301 CG2 THR A 16 11.092 -1.881 1.205 1.00 74.33 C ATOM 0 H THR A 16 9.819 2.040 0.249 1.00 35.04 H new ATOM 0 HA THR A 16 11.746 -0.091 -0.389 1.00 30.21 H new ATOM 0 HB THR A 16 9.192 -1.075 0.651 1.00 63.51 H new ATOM 0 HG1 THR A 16 9.679 -0.507 2.871 1.00 11.04 H new ATOM 0 HG21 THR A 16 10.686 -2.496 2.008 1.00 74.33 H new ATOM 0 HG22 THR A 16 11.173 -2.478 0.296 1.00 74.33 H new ATOM 0 HG23 THR A 16 12.080 -1.518 1.490 1.00 74.33 H new