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 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -106:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.732 7.031 -4.689 1.00 41.22 N ATOM 139 CA GLY A 18 -1.671 6.224 -5.447 1.00 50.31 C ATOM 140 C GLY A 18 -2.171 6.931 -6.691 1.00 32.14 C ATOM 141 O GLY A 18 -2.049 8.150 -6.812 1.00 43.41 O ATOM 0 HA2 GLY A 18 -1.192 5.287 -5.733 1.00 50.31 H new ATOM 0 HA3 GLY A 18 -2.520 5.968 -4.813 1.00 50.31 H new ATOM 145 N SER A 19 -2.735 6.166 -7.619 1.00 73.41 N ATOM 146 CA SER A 19 -3.251 6.725 -8.863 1.00 34.44 C ATOM 147 C SER A 19 -4.405 5.884 -9.400 1.00 33.01 C ATOM 148 O SER A 19 -5.347 6.408 -9.993 1.00 45.42 O ATOM 149 CB SER A 19 -2.138 6.812 -9.908 1.00 21.03 C ATOM 150 OG SER A 19 -2.252 5.770 -10.862 1.00 5.51 O ATOM 0 H SER A 19 -2.847 5.156 -7.533 1.00 73.41 H new ATOM 0 HA SER A 19 -3.623 7.728 -8.655 1.00 34.44 H new ATOM 0 HB2 SER A 19 -2.183 7.777 -10.412 1.00 21.03 H new ATOM 0 HB3 SER A 19 -1.167 6.754 -9.416 1.00 21.03 H new ATOM 0 HG SER A 19 -1.530 5.849 -11.520 1.00 5.51 H new ATOM 156 N GLY A 20 -4.323 4.574 -9.188 1.00 30.22 N ATOM 157 CA GLY A 20 -5.365 3.680 -9.657 1.00 31.44 C ATOM 158 C GLY A 20 -5.517 2.455 -8.777 1.00 30.43 C ATOM 159 O GLY A 20 -6.372 2.420 -7.892 1.00 54.41 O ATOM 0 H GLY A 20 -3.553 4.116 -8.700 1.00 30.22 H new ATOM 0 HA2 GLY A 20 -6.312 4.218 -9.692 1.00 31.44 H new ATOM 0 HA3 GLY A 20 -5.139 3.366 -10.676 1.00 31.44 H new ATOM 163 N TRP A 21 -4.689 1.447 -9.021 1.00 64.15 N ATOM 164 CA TRP A 21 -4.736 0.212 -8.245 1.00 11.14 C ATOM 165 C TRP A 21 -4.428 0.481 -6.776 1.00 2.21 C ATOM 166 O TRP A 21 -4.854 -0.267 -5.894 1.00 41.24 O ATOM 167 CB TRP A 21 -3.746 -0.807 -8.808 1.00 61.23 C ATOM 168 CG TRP A 21 -2.543 -0.179 -9.445 1.00 54.03 C ATOM 169 CD1 TRP A 21 -1.807 0.862 -8.956 1.00 62.44 C ATOM 170 CD2 TRP A 21 -1.941 -0.549 -10.690 1.00 62.45 C ATOM 171 NE1 TRP A 21 -0.782 1.159 -9.822 1.00 10.44 N ATOM 172 CE2 TRP A 21 -0.842 0.308 -10.893 1.00 65.42 C ATOM 173 CE3 TRP A 21 -2.221 -1.524 -11.651 1.00 73.12 C ATOM 174 CZ2 TRP A 21 -0.027 0.219 -12.018 1.00 4.55 C ATOM 175 CZ3 TRP A 21 -1.412 -1.610 -12.768 1.00 63.42 C ATOM 176 CH2 TRP A 21 -0.324 -0.743 -12.943 1.00 72.43 C ATOM 0 H TRP A 21 -3.976 1.459 -9.750 1.00 64.15 H new ATOM 0 HA TRP A 21 -5.745 -0.195 -8.317 1.00 11.14 H new ATOM 0 HB2 TRP A 21 -3.419 -1.467 -8.005 1.00 61.23 H new ATOM 0 HB3 TRP A 21 -4.255 -1.429 -9.545 1.00 61.23 H new ATOM 0 HD1 TRP A 21 -2.002 1.376 -8.026 1.00 62.44 H new ATOM 0 HE1 TRP A 21 -0.088 1.895 -9.688 1.00 10.44 H new ATOM 0 HE3 TRP A 21 -3.055 -2.198 -11.523 1.00 73.12 H new ATOM 0 HZ2 TRP A 21 0.811 0.887 -12.155 1.00 4.55 H new ATOM 0 HZ3 TRP A 21 -1.621 -2.358 -13.519 1.00 63.42 H new ATOM 0 HH2 TRP A 21 0.291 -0.837 -13.826 1.00 72.43 H new ATOM 187 N LEU A 22 -3.686 1.553 -6.518 1.00 0.21 N ATOM 188 CA LEU A 22 -3.321 1.921 -5.154 1.00 15.22 C ATOM 189 C LEU A 22 -4.545 2.380 -4.368 1.00 22.33 C ATOM 190 O LEU A 22 -4.434 2.810 -3.219 1.00 53.43 O ATOM 191 CB LEU A 22 -2.266 3.028 -5.169 1.00 21.12 C ATOM 192 CG LEU A 22 -0.876 2.625 -5.664 1.00 75.43 C ATOM 193 CD1 LEU A 22 -0.720 1.112 -5.640 1.00 2.05 C ATOM 194 CD2 LEU A 22 -0.632 3.165 -7.066 1.00 1.13 C ATOM 0 H LEU A 22 -3.326 2.182 -7.235 1.00 0.21 H new ATOM 0 HA LEU A 22 -2.907 1.040 -4.664 1.00 15.22 H new ATOM 0 HB2 LEU A 22 -2.631 3.842 -5.796 1.00 21.12 H new ATOM 0 HB3 LEU A 22 -2.169 3.423 -4.158 1.00 21.12 H new ATOM 0 HG LEU A 22 -0.133 3.058 -4.995 1.00 75.43 H new ATOM 0 HD11 LEU A 22 0.275 0.843 -5.995 1.00 2.05 H new ATOM 0 HD12 LEU A 22 -0.852 0.749 -4.621 1.00 2.05 H new ATOM 0 HD13 LEU A 22 -1.471 0.658 -6.287 1.00 2.05 H new ATOM 0 HD21 LEU A 22 0.362 2.869 -7.402 1.00 1.13 H new ATOM 0 HD22 LEU A 22 -1.381 2.761 -7.747 1.00 1.13 H new ATOM 0 HD23 LEU A 22 -0.702 4.253 -7.054 1.00 1.13 H new ATOM 206 N THR A 23 -5.714 2.284 -4.994 1.00 23.03 N ATOM 207 CA THR A 23 -6.959 2.688 -4.353 1.00 32.44 C ATOM 208 C THR A 23 -7.425 1.641 -3.347 1.00 53.12 C ATOM 209 O THR A 23 -8.576 1.651 -2.913 1.00 52.31 O ATOM 210 CB THR A 23 -8.075 2.919 -5.388 1.00 12.51 C ATOM 211 OG1 THR A 23 -8.218 1.764 -6.222 1.00 40.31 O ATOM 212 CG2 THR A 23 -7.771 4.137 -6.248 1.00 3.41 C ATOM 0 H THR A 23 -5.824 1.930 -5.944 1.00 23.03 H new ATOM 0 HA THR A 23 -6.756 3.624 -3.833 1.00 32.44 H new ATOM 0 HB THR A 23 -9.007 3.096 -4.851 1.00 12.51 H new ATOM 0 HG1 THR A 23 -7.845 1.952 -7.108 1.00 40.31 H new ATOM 0 HG21 THR A 23 -8.573 4.281 -6.972 1.00 3.41 H new ATOM 0 HG22 THR A 23 -7.692 5.020 -5.614 1.00 3.41 H new ATOM 0 HG23 THR A 23 -6.829 3.984 -6.775 1.00 3.41 H new ATOM 220 N GLY A 24 -6.522 0.737 -2.979 1.00 43.44 N ATOM 221 CA GLY A 24 -6.860 -0.305 -2.027 1.00 5.42 C ATOM 222 C GLY A 24 -6.696 -1.696 -2.606 1.00 24.25 C ATOM 223 O GLY A 24 -7.618 -2.509 -2.554 1.00 32.11 O ATOM 0 H GLY A 24 -5.562 0.708 -3.323 1.00 43.44 H new ATOM 0 HA2 GLY A 24 -6.228 -0.205 -1.145 1.00 5.42 H new ATOM 0 HA3 GLY A 24 -7.890 -0.171 -1.698 1.00 5.42 H new ATOM 227 N TRP A 25 -5.520 -1.969 -3.159 1.00 73.12 N ATOM 228 CA TRP A 25 -5.239 -3.272 -3.752 1.00 42.01 C ATOM 229 C TRP A 25 -3.953 -3.862 -3.186 1.00 44.21 C ATOM 230 O TRP A 25 -3.163 -4.468 -3.913 1.00 25.21 O ATOM 231 CB TRP A 25 -5.133 -3.150 -5.273 1.00 53.13 C ATOM 232 CG TRP A 25 -3.738 -2.882 -5.751 1.00 54.22 C ATOM 233 CD1 TRP A 25 -2.918 -1.864 -5.357 1.00 45.24 C ATOM 234 CD2 TRP A 25 -3.002 -3.642 -6.716 1.00 53.25 C ATOM 235 NE1 TRP A 25 -1.715 -1.946 -6.018 1.00 32.55 N ATOM 236 CE2 TRP A 25 -1.741 -3.029 -6.856 1.00 14.10 C ATOM 237 CE3 TRP A 25 -3.284 -4.782 -7.473 1.00 51.11 C ATOM 238 CZ2 TRP A 25 -0.769 -3.517 -7.724 1.00 64.02 C ATOM 239 CZ3 TRP A 25 -2.317 -5.266 -8.334 1.00 30.30 C ATOM 240 CH2 TRP A 25 -1.072 -4.635 -8.454 1.00 25.13 C ATOM 0 H TRP A 25 -4.746 -1.307 -3.209 1.00 73.12 H new ATOM 0 HA TRP A 25 -6.063 -3.942 -3.504 1.00 42.01 H new ATOM 0 HB2 TRP A 25 -5.496 -4.071 -5.730 1.00 53.13 H new ATOM 0 HB3 TRP A 25 -5.787 -2.346 -5.612 1.00 53.13 H new ATOM 0 HD1 TRP A 25 -3.176 -1.106 -4.633 1.00 45.24 H new ATOM 0 HE1 TRP A 25 -0.931 -1.304 -5.903 1.00 32.55 H new ATOM 0 HE3 TRP A 25 -4.240 -5.276 -7.387 1.00 51.11 H new ATOM 0 HZ2 TRP A 25 0.191 -3.031 -7.819 1.00 64.02 H new ATOM 0 HZ3 TRP A 25 -2.525 -6.146 -8.925 1.00 30.30 H new ATOM 0 HH2 TRP A 25 -0.337 -5.038 -9.135 1.00 25.13 H new ATOM 251 N LEU A 26 -3.746 -3.682 -1.886 1.00 10.42 N ATOM 252 CA LEU A 26 -2.553 -4.197 -1.223 1.00 20.24 C ATOM 253 C LEU A 26 -2.879 -4.669 0.192 1.00 54.45 C ATOM 254 O LEU A 26 -3.897 -4.301 0.776 1.00 11.22 O ATOM 255 CB LEU A 26 -1.466 -3.121 -1.175 1.00 54.34 C ATOM 256 CG LEU A 26 -1.941 -1.699 -0.875 1.00 21.01 C ATOM 257 CD1 LEU A 26 -2.563 -1.070 -2.112 1.00 63.43 C ATOM 258 CD2 LEU A 26 -2.933 -1.701 0.280 1.00 2.11 C ATOM 0 H LEU A 26 -4.389 -3.183 -1.270 1.00 10.42 H new ATOM 0 HA LEU A 26 -2.187 -5.048 -1.797 1.00 20.24 H new ATOM 0 HB2 LEU A 26 -0.735 -3.405 -0.418 1.00 54.34 H new ATOM 0 HB3 LEU A 26 -0.947 -3.114 -2.133 1.00 54.34 H new ATOM 0 HG LEU A 26 -1.076 -1.102 -0.586 1.00 21.01 H new ATOM 0 HD11 LEU A 26 -2.895 -0.058 -1.878 1.00 63.43 H new ATOM 0 HD12 LEU A 26 -1.824 -1.034 -2.912 1.00 63.43 H new ATOM 0 HD13 LEU A 26 -3.417 -1.667 -2.433 1.00 63.43 H new ATOM 0 HD21 LEU A 26 -3.261 -0.681 0.480 1.00 2.11 H new ATOM 0 HD22 LEU A 26 -3.795 -2.314 0.018 1.00 2.11 H new ATOM 0 HD23 LEU A 26 -2.454 -2.109 1.170 1.00 2.11 H new ATOM 270 N PRO A 27 -1.992 -5.502 0.756 1.00 1.02 N ATOM 271 CA PRO A 27 -2.161 -6.040 2.109 1.00 30.25 C ATOM 272 C PRO A 27 -1.989 -4.971 3.184 1.00 53.13 C ATOM 273 O PRO A 27 -1.983 -3.775 2.890 1.00 62.12 O ATOM 274 CB PRO A 27 -1.051 -7.088 2.215 1.00 34.44 C ATOM 275 CG PRO A 27 -0.012 -6.640 1.247 1.00 3.53 C ATOM 276 CD PRO A 27 -0.755 -5.982 0.118 1.00 73.32 C ATOM 0 HA PRO A 27 -3.162 -6.442 2.266 1.00 30.25 H new ATOM 0 HB2 PRO A 27 -0.652 -7.140 3.228 1.00 34.44 H new ATOM 0 HB3 PRO A 27 -1.421 -8.083 1.966 1.00 34.44 H new ATOM 0 HG2 PRO A 27 0.683 -5.943 1.715 1.00 3.53 H new ATOM 0 HG3 PRO A 27 0.576 -7.484 0.887 1.00 3.53 H new ATOM 0 HD2 PRO A 27 -0.182 -5.162 -0.316 1.00 73.32 H new ATOM 0 HD3 PRO A 27 -0.965 -6.685 -0.688 1.00 73.32 H new