USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 19 SER OG : rot 4:sc= 0.458 USER MOD Single : A 23 THR OG1 : rot -97:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.772 5.781 -6.938 1.00 3.12 N ATOM 139 CA GLY A 18 -1.435 4.739 -7.700 1.00 63.11 C ATOM 140 C GLY A 18 -1.961 5.239 -9.031 1.00 41.41 C ATOM 141 O GLY A 18 -1.704 6.379 -9.418 1.00 72.11 O ATOM 0 HA2 GLY A 18 -0.737 3.920 -7.873 1.00 63.11 H new ATOM 0 HA3 GLY A 18 -2.261 4.335 -7.115 1.00 63.11 H new ATOM 145 N SER A 19 -2.697 4.384 -9.733 1.00 22.54 N ATOM 146 CA SER A 19 -3.256 4.744 -11.031 1.00 34.52 C ATOM 147 C SER A 19 -4.468 3.878 -11.361 1.00 1.32 C ATOM 148 O SER A 19 -5.406 4.327 -12.019 1.00 11.52 O ATOM 149 CB SER A 19 -2.196 4.594 -12.125 1.00 0.14 C ATOM 150 OG SER A 19 -1.147 5.532 -11.950 1.00 53.05 O ATOM 0 H SER A 19 -2.920 3.438 -9.425 1.00 22.54 H new ATOM 0 HA SER A 19 -3.577 5.785 -10.984 1.00 34.52 H new ATOM 0 HB2 SER A 19 -1.791 3.582 -12.107 1.00 0.14 H new ATOM 0 HB3 SER A 19 -2.656 4.736 -13.103 1.00 0.14 H new ATOM 0 HG SER A 19 -1.295 6.038 -11.124 1.00 53.05 H new ATOM 156 N GLY A 20 -4.441 2.632 -10.896 1.00 13.21 N ATOM 157 CA GLY A 20 -5.542 1.722 -11.151 1.00 71.02 C ATOM 158 C GLY A 20 -5.718 0.701 -10.045 1.00 43.31 C ATOM 159 O GLY A 20 -6.483 0.919 -9.105 1.00 2.33 O ATOM 0 H GLY A 20 -3.677 2.237 -10.348 1.00 13.21 H new ATOM 0 HA2 GLY A 20 -6.463 2.294 -11.264 1.00 71.02 H new ATOM 0 HA3 GLY A 20 -5.371 1.205 -12.095 1.00 71.02 H new ATOM 163 N TRP A 21 -5.009 -0.417 -10.156 1.00 64.21 N ATOM 164 CA TRP A 21 -5.092 -1.477 -9.156 1.00 30.05 C ATOM 165 C TRP A 21 -4.743 -0.946 -7.771 1.00 54.23 C ATOM 166 O TRP A 21 -5.186 -1.489 -6.757 1.00 25.22 O ATOM 167 CB TRP A 21 -4.157 -2.628 -9.527 1.00 62.45 C ATOM 168 CG TRP A 21 -2.952 -2.190 -10.304 1.00 42.32 C ATOM 169 CD1 TRP A 21 -2.159 -1.109 -10.043 1.00 73.41 C ATOM 170 CD2 TRP A 21 -2.407 -2.821 -11.467 1.00 2.44 C ATOM 171 NE1 TRP A 21 -1.152 -1.031 -10.975 1.00 0.22 N ATOM 172 CE2 TRP A 21 -1.282 -2.069 -11.860 1.00 44.42 C ATOM 173 CE3 TRP A 21 -2.757 -3.948 -12.214 1.00 31.53 C ATOM 174 CZ2 TRP A 21 -0.509 -2.409 -12.966 1.00 33.21 C ATOM 175 CZ3 TRP A 21 -1.990 -4.283 -13.313 1.00 75.24 C ATOM 176 CH2 TRP A 21 -0.875 -3.517 -13.680 1.00 61.22 C ATOM 0 H TRP A 21 -4.371 -0.613 -10.927 1.00 64.21 H new ATOM 0 HA TRP A 21 -6.118 -1.845 -9.134 1.00 30.05 H new ATOM 0 HB2 TRP A 21 -3.830 -3.129 -8.616 1.00 62.45 H new ATOM 0 HB3 TRP A 21 -4.711 -3.362 -10.113 1.00 62.45 H new ATOM 0 HD1 TRP A 21 -2.302 -0.418 -9.225 1.00 73.41 H new ATOM 0 HE1 TRP A 21 -0.425 -0.316 -11.003 1.00 0.22 H new ATOM 0 HE3 TRP A 21 -3.612 -4.547 -11.937 1.00 31.53 H new ATOM 0 HZ2 TRP A 21 0.350 -1.819 -13.251 1.00 33.21 H new ATOM 0 HZ3 TRP A 21 -2.254 -5.150 -13.900 1.00 75.24 H new ATOM 0 HH2 TRP A 21 -0.294 -3.807 -14.543 1.00 61.22 H new ATOM 187 N LEU A 22 -3.944 0.114 -7.732 1.00 11.42 N ATOM 188 CA LEU A 22 -3.535 0.719 -6.468 1.00 72.43 C ATOM 189 C LEU A 22 -4.719 1.382 -5.773 1.00 60.21 C ATOM 190 O LEU A 22 -4.565 2.016 -4.728 1.00 32.00 O ATOM 191 CB LEU A 22 -2.427 1.746 -6.707 1.00 22.52 C ATOM 192 CG LEU A 22 -1.067 1.184 -7.122 1.00 61.40 C ATOM 193 CD1 LEU A 22 -0.991 -0.305 -6.819 1.00 31.54 C ATOM 194 CD2 LEU A 22 -0.810 1.444 -8.599 1.00 60.15 C ATOM 0 H LEU A 22 -3.566 0.573 -8.561 1.00 11.42 H new ATOM 0 HA LEU A 22 -3.155 -0.072 -5.821 1.00 72.43 H new ATOM 0 HB2 LEU A 22 -2.762 2.439 -7.479 1.00 22.52 H new ATOM 0 HB3 LEU A 22 -2.294 2.326 -5.794 1.00 22.52 H new ATOM 0 HG LEU A 22 -0.294 1.692 -6.545 1.00 61.40 H new ATOM 0 HD11 LEU A 22 -0.016 -0.688 -7.121 1.00 31.54 H new ATOM 0 HD12 LEU A 22 -1.129 -0.466 -5.750 1.00 31.54 H new ATOM 0 HD13 LEU A 22 -1.773 -0.829 -7.369 1.00 31.54 H new ATOM 0 HD21 LEU A 22 0.162 1.037 -8.876 1.00 60.15 H new ATOM 0 HD22 LEU A 22 -1.587 0.964 -9.194 1.00 60.15 H new ATOM 0 HD23 LEU A 22 -0.821 2.518 -8.787 1.00 60.15 H new ATOM 206 N THR A 23 -5.904 1.231 -6.358 1.00 53.03 N ATOM 207 CA THR A 23 -7.114 1.814 -5.794 1.00 51.01 C ATOM 208 C THR A 23 -7.629 0.986 -4.622 1.00 33.14 C ATOM 209 O THR A 23 -8.774 1.138 -4.198 1.00 61.25 O ATOM 210 CB THR A 23 -8.226 1.930 -6.853 1.00 5.15 C ATOM 211 OG1 THR A 23 -8.444 0.661 -7.478 1.00 61.04 O ATOM 212 CG2 THR A 23 -7.863 2.965 -7.908 1.00 13.02 C ATOM 0 H THR A 23 -6.050 0.710 -7.222 1.00 53.03 H new ATOM 0 HA THR A 23 -6.851 2.811 -5.442 1.00 51.01 H new ATOM 0 HB THR A 23 -9.140 2.249 -6.353 1.00 5.15 H new ATOM 0 HG1 THR A 23 -7.946 0.622 -8.321 1.00 61.04 H new ATOM 0 HG21 THR A 23 -8.663 3.029 -8.645 1.00 13.02 H new ATOM 0 HG22 THR A 23 -7.728 3.937 -7.433 1.00 13.02 H new ATOM 0 HG23 THR A 23 -6.937 2.671 -8.402 1.00 13.02 H new ATOM 220 N GLY A 24 -6.775 0.110 -4.102 1.00 43.51 N ATOM 221 CA GLY A 24 -7.163 -0.728 -2.982 1.00 15.42 C ATOM 222 C GLY A 24 -7.105 -2.205 -3.316 1.00 13.14 C ATOM 223 O GLY A 24 -8.086 -2.927 -3.137 1.00 30.12 O ATOM 0 H GLY A 24 -5.822 -0.034 -4.436 1.00 43.51 H new ATOM 0 HA2 GLY A 24 -6.507 -0.524 -2.135 1.00 15.42 H new ATOM 0 HA3 GLY A 24 -8.175 -0.468 -2.671 1.00 15.42 H new ATOM 227 N TRP A 25 -5.955 -2.655 -3.805 1.00 64.21 N ATOM 228 CA TRP A 25 -5.775 -4.056 -4.168 1.00 45.13 C ATOM 229 C TRP A 25 -4.555 -4.647 -3.469 1.00 45.50 C ATOM 230 O TRP A 25 -3.819 -5.444 -4.051 1.00 55.04 O ATOM 231 CB TRP A 25 -5.627 -4.198 -5.683 1.00 20.14 C ATOM 232 CG TRP A 25 -4.210 -4.084 -6.155 1.00 35.12 C ATOM 233 CD1 TRP A 25 -3.344 -3.056 -5.911 1.00 4.14 C ATOM 234 CD2 TRP A 25 -3.493 -5.032 -6.955 1.00 43.01 C ATOM 235 NE1 TRP A 25 -2.134 -3.308 -6.510 1.00 51.11 N ATOM 236 CE2 TRP A 25 -2.199 -4.514 -7.156 1.00 44.11 C ATOM 237 CE3 TRP A 25 -3.819 -6.268 -7.518 1.00 71.34 C ATOM 238 CZ2 TRP A 25 -1.234 -5.191 -7.897 1.00 3.21 C ATOM 239 CZ3 TRP A 25 -2.860 -6.939 -8.254 1.00 43.43 C ATOM 240 CH2 TRP A 25 -1.580 -6.399 -8.438 1.00 44.22 C ATOM 0 H TRP A 25 -5.134 -2.070 -3.959 1.00 64.21 H new ATOM 0 HA TRP A 25 -6.659 -4.605 -3.844 1.00 45.13 H new ATOM 0 HB2 TRP A 25 -6.028 -5.164 -5.991 1.00 20.14 H new ATOM 0 HB3 TRP A 25 -6.228 -3.432 -6.173 1.00 20.14 H new ATOM 0 HD1 TRP A 25 -3.577 -2.174 -5.332 1.00 4.14 H new ATOM 0 HE1 TRP A 25 -1.319 -2.696 -6.479 1.00 51.11 H new ATOM 0 HE3 TRP A 25 -4.803 -6.692 -7.381 1.00 71.34 H new ATOM 0 HZ2 TRP A 25 -0.247 -4.777 -8.040 1.00 3.21 H new ATOM 0 HZ3 TRP A 25 -3.101 -7.895 -8.694 1.00 43.43 H new ATOM 0 HH2 TRP A 25 -0.852 -6.947 -9.018 1.00 44.22 H new ATOM 251 N LEU A 26 -4.347 -4.252 -2.217 1.00 21.04 N ATOM 252 CA LEU A 26 -3.216 -4.743 -1.439 1.00 52.41 C ATOM 253 C LEU A 26 -3.471 -4.577 0.056 1.00 0.23 C ATOM 254 O LEU A 26 -4.279 -3.753 0.485 1.00 22.11 O ATOM 255 CB LEU A 26 -1.938 -4.003 -1.836 1.00 52.51 C ATOM 256 CG LEU A 26 -1.994 -2.477 -1.754 1.00 31.53 C ATOM 257 CD1 LEU A 26 -0.637 -1.913 -1.363 1.00 10.05 C ATOM 258 CD2 LEU A 26 -2.455 -1.889 -3.080 1.00 14.01 C ATOM 0 H LEU A 26 -4.947 -3.594 -1.720 1.00 21.04 H new ATOM 0 HA LEU A 26 -3.094 -5.805 -1.652 1.00 52.41 H new ATOM 0 HB2 LEU A 26 -1.127 -4.352 -1.197 1.00 52.51 H new ATOM 0 HB3 LEU A 26 -1.682 -4.283 -2.858 1.00 52.51 H new ATOM 0 HG LEU A 26 -2.715 -2.200 -0.985 1.00 31.53 H new ATOM 0 HD11 LEU A 26 -0.696 -0.826 -1.310 1.00 10.05 H new ATOM 0 HD12 LEU A 26 -0.345 -2.309 -0.390 1.00 10.05 H new ATOM 0 HD13 LEU A 26 0.105 -2.200 -2.109 1.00 10.05 H new ATOM 0 HD21 LEU A 26 -2.489 -0.802 -3.004 1.00 14.01 H new ATOM 0 HD22 LEU A 26 -1.758 -2.176 -3.867 1.00 14.01 H new ATOM 0 HD23 LEU A 26 -3.449 -2.267 -3.320 1.00 14.01 H new ATOM 270 N PRO A 27 -2.763 -5.375 0.869 1.00 45.44 N ATOM 271 CA PRO A 27 -2.894 -5.332 2.330 1.00 72.22 C ATOM 272 C PRO A 27 -2.320 -4.052 2.925 1.00 52.33 C ATOM 273 O PRO A 27 -2.063 -3.082 2.212 1.00 24.23 O ATOM 274 CB PRO A 27 -2.086 -6.547 2.793 1.00 72.44 C ATOM 275 CG PRO A 27 -1.097 -6.782 1.704 1.00 53.14 C ATOM 276 CD PRO A 27 -1.782 -6.380 0.428 1.00 12.23 C ATOM 0 HA PRO A 27 -3.937 -5.350 2.648 1.00 72.22 H new ATOM 0 HB2 PRO A 27 -1.589 -6.353 3.744 1.00 72.44 H new ATOM 0 HB3 PRO A 27 -2.727 -7.416 2.940 1.00 72.44 H new ATOM 0 HG2 PRO A 27 -0.194 -6.194 1.864 1.00 53.14 H new ATOM 0 HG3 PRO A 27 -0.794 -7.829 1.671 1.00 53.14 H new ATOM 0 HD2 PRO A 27 -1.077 -5.965 -0.293 1.00 12.23 H new ATOM 0 HD3 PRO A 27 -2.266 -7.230 -0.053 1.00 12.23 H new