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 -83:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.075 5.425 -7.277 1.00 53.41 N ATOM 139 CA GLY A 18 -0.884 4.445 -7.977 1.00 22.40 C ATOM 140 C GLY A 18 -1.405 4.965 -9.302 1.00 53.42 C ATOM 141 O GLY A 18 -1.063 6.070 -9.722 1.00 61.22 O ATOM 0 HA2 GLY A 18 -0.292 3.546 -8.150 1.00 22.40 H new ATOM 0 HA3 GLY A 18 -1.725 4.156 -7.347 1.00 22.40 H new ATOM 145 N SER A 19 -2.237 4.166 -9.963 1.00 61.35 N ATOM 146 CA SER A 19 -2.804 4.549 -11.251 1.00 22.54 C ATOM 147 C SER A 19 -4.119 3.819 -11.505 1.00 51.11 C ATOM 148 O SER A 19 -5.030 4.358 -12.131 1.00 44.04 O ATOM 149 CB SER A 19 -1.814 4.247 -12.378 1.00 71.42 C ATOM 150 OG SER A 19 -2.200 3.090 -13.099 1.00 54.30 O ATOM 0 H SER A 19 -2.533 3.249 -9.628 1.00 61.35 H new ATOM 0 HA SER A 19 -3.002 5.621 -11.228 1.00 22.54 H new ATOM 0 HB2 SER A 19 -1.758 5.099 -13.055 1.00 71.42 H new ATOM 0 HB3 SER A 19 -0.817 4.104 -11.962 1.00 71.42 H new ATOM 0 HG SER A 19 -1.552 2.919 -13.815 1.00 54.30 H new ATOM 156 N GLY A 20 -4.210 2.587 -11.012 1.00 30.14 N ATOM 157 CA GLY A 20 -5.417 1.802 -11.196 1.00 21.14 C ATOM 158 C GLY A 20 -5.657 0.833 -10.054 1.00 43.04 C ATOM 159 O GLY A 20 -6.405 1.134 -9.124 1.00 21.15 O ATOM 0 H GLY A 20 -3.470 2.119 -10.489 1.00 30.14 H new ATOM 0 HA2 GLY A 20 -6.272 2.472 -11.286 1.00 21.14 H new ATOM 0 HA3 GLY A 20 -5.347 1.247 -12.131 1.00 21.14 H new ATOM 163 N TRP A 21 -5.024 -0.332 -10.126 1.00 65.43 N ATOM 164 CA TRP A 21 -5.175 -1.348 -9.092 1.00 22.32 C ATOM 165 C TRP A 21 -4.689 -0.829 -7.743 1.00 21.20 C ATOM 166 O TRP A 21 -5.131 -1.294 -6.692 1.00 13.12 O ATOM 167 CB TRP A 21 -4.402 -2.612 -9.474 1.00 15.12 C ATOM 168 CG TRP A 21 -3.190 -2.338 -10.310 1.00 5.42 C ATOM 169 CD1 TRP A 21 -2.264 -1.352 -10.113 1.00 61.53 C ATOM 170 CD2 TRP A 21 -2.772 -3.056 -11.476 1.00 41.31 C ATOM 171 NE1 TRP A 21 -1.296 -1.414 -11.087 1.00 75.42 N ATOM 172 CE2 TRP A 21 -1.585 -2.451 -11.934 1.00 72.32 C ATOM 173 CE3 TRP A 21 -3.284 -4.151 -12.177 1.00 13.00 C ATOM 174 CZ2 TRP A 21 -0.905 -2.906 -13.061 1.00 70.45 C ATOM 175 CZ3 TRP A 21 -2.609 -4.601 -13.295 1.00 22.10 C ATOM 176 CH2 TRP A 21 -1.429 -3.981 -13.728 1.00 20.04 C ATOM 0 H TRP A 21 -4.401 -0.596 -10.890 1.00 65.43 H new ATOM 0 HA TRP A 21 -6.235 -1.589 -9.007 1.00 22.32 H new ATOM 0 HB2 TRP A 21 -4.098 -3.131 -8.565 1.00 15.12 H new ATOM 0 HB3 TRP A 21 -5.065 -3.284 -10.018 1.00 15.12 H new ATOM 0 HD1 TRP A 21 -2.289 -0.630 -9.310 1.00 61.53 H new ATOM 0 HE1 TRP A 21 -0.493 -0.790 -11.166 1.00 75.42 H new ATOM 0 HE3 TRP A 21 -4.192 -4.637 -11.850 1.00 13.00 H new ATOM 0 HZ2 TRP A 21 0.003 -2.428 -13.397 1.00 70.45 H new ATOM 0 HZ3 TRP A 21 -2.997 -5.445 -13.845 1.00 22.10 H new ATOM 0 HH2 TRP A 21 -0.923 -4.358 -14.605 1.00 20.04 H new ATOM 187 N LEU A 22 -3.778 0.137 -7.779 1.00 45.33 N ATOM 188 CA LEU A 22 -3.232 0.721 -6.559 1.00 43.24 C ATOM 189 C LEU A 22 -4.295 1.526 -5.818 1.00 34.44 C ATOM 190 O LEU A 22 -4.011 2.163 -4.803 1.00 42.30 O ATOM 191 CB LEU A 22 -2.036 1.616 -6.889 1.00 70.10 C ATOM 192 CG LEU A 22 -0.772 0.899 -7.366 1.00 55.23 C ATOM 193 CD1 LEU A 22 -0.834 -0.580 -7.016 1.00 3.44 C ATOM 194 CD2 LEU A 22 -0.585 1.087 -8.864 1.00 1.11 C ATOM 0 H LEU A 22 -3.402 0.533 -8.640 1.00 45.33 H new ATOM 0 HA LEU A 22 -2.902 -0.092 -5.913 1.00 43.24 H new ATOM 0 HB2 LEU A 22 -2.340 2.325 -7.659 1.00 70.10 H new ATOM 0 HB3 LEU A 22 -1.787 2.197 -6.001 1.00 70.10 H new ATOM 0 HG LEU A 22 0.086 1.337 -6.856 1.00 55.23 H new ATOM 0 HD11 LEU A 22 0.073 -1.074 -7.363 1.00 3.44 H new ATOM 0 HD12 LEU A 22 -0.919 -0.695 -5.935 1.00 3.44 H new ATOM 0 HD13 LEU A 22 -1.701 -1.032 -7.499 1.00 3.44 H new ATOM 0 HD21 LEU A 22 0.319 0.570 -9.186 1.00 1.11 H new ATOM 0 HD22 LEU A 22 -1.445 0.676 -9.392 1.00 1.11 H new ATOM 0 HD23 LEU A 22 -0.495 2.150 -9.089 1.00 1.11 H new ATOM 206 N THR A 23 -5.521 1.490 -6.329 1.00 62.20 N ATOM 207 CA THR A 23 -6.627 2.215 -5.717 1.00 15.15 C ATOM 208 C THR A 23 -7.140 1.489 -4.477 1.00 3.34 C ATOM 209 O THR A 23 -8.231 1.774 -3.986 1.00 44.04 O ATOM 210 CB THR A 23 -7.793 2.404 -6.705 1.00 32.43 C ATOM 211 OG1 THR A 23 -8.180 1.138 -7.253 1.00 65.12 O ATOM 212 CG2 THR A 23 -7.401 3.350 -7.830 1.00 11.31 C ATOM 0 H THR A 23 -5.773 0.966 -7.167 1.00 62.20 H new ATOM 0 HA THR A 23 -6.242 3.194 -5.431 1.00 15.15 H new ATOM 0 HB THR A 23 -8.633 2.838 -6.163 1.00 32.43 H new ATOM 0 HG1 THR A 23 -7.587 0.909 -7.999 1.00 65.12 H new ATOM 0 HG21 THR A 23 -8.240 3.468 -8.515 1.00 11.31 H new ATOM 0 HG22 THR A 23 -7.134 4.321 -7.413 1.00 11.31 H new ATOM 0 HG23 THR A 23 -6.547 2.940 -8.369 1.00 11.31 H new ATOM 220 N GLY A 24 -6.342 0.551 -3.974 1.00 74.11 N ATOM 221 CA GLY A 24 -6.733 -0.200 -2.795 1.00 42.40 C ATOM 222 C GLY A 24 -6.831 -1.689 -3.063 1.00 11.25 C ATOM 223 O GLY A 24 -7.853 -2.311 -2.773 1.00 32.40 O ATOM 0 H GLY A 24 -5.433 0.298 -4.362 1.00 74.11 H new ATOM 0 HA2 GLY A 24 -6.009 -0.024 -1.999 1.00 42.40 H new ATOM 0 HA3 GLY A 24 -7.695 0.166 -2.437 1.00 42.40 H new ATOM 227 N TRP A 25 -5.768 -2.260 -3.616 1.00 4.45 N ATOM 228 CA TRP A 25 -5.739 -3.686 -3.924 1.00 51.34 C ATOM 229 C TRP A 25 -4.505 -4.348 -3.321 1.00 42.13 C ATOM 230 O TRP A 25 -3.886 -5.212 -3.944 1.00 72.11 O ATOM 231 CB TRP A 25 -5.762 -3.901 -5.438 1.00 23.33 C ATOM 232 CG TRP A 25 -4.395 -3.970 -6.049 1.00 12.04 C ATOM 233 CD1 TRP A 25 -3.400 -3.040 -5.939 1.00 32.11 C ATOM 234 CD2 TRP A 25 -3.872 -5.024 -6.865 1.00 30.11 C ATOM 235 NE1 TRP A 25 -2.291 -3.452 -6.638 1.00 73.21 N ATOM 236 CE2 TRP A 25 -2.555 -4.666 -7.215 1.00 34.22 C ATOM 237 CE3 TRP A 25 -4.388 -6.235 -7.334 1.00 11.44 C ATOM 238 CZ2 TRP A 25 -1.751 -5.478 -8.011 1.00 2.41 C ATOM 239 CZ3 TRP A 25 -3.588 -7.039 -8.123 1.00 61.13 C ATOM 240 CH2 TRP A 25 -2.282 -6.658 -8.455 1.00 3.44 C ATOM 0 H TRP A 25 -4.914 -1.758 -3.861 1.00 4.45 H new ATOM 0 HA TRP A 25 -6.625 -4.146 -3.486 1.00 51.34 H new ATOM 0 HB2 TRP A 25 -6.298 -4.824 -5.659 1.00 23.33 H new ATOM 0 HB3 TRP A 25 -6.320 -3.089 -5.905 1.00 23.33 H new ATOM 0 HD1 TRP A 25 -3.474 -2.116 -5.384 1.00 32.11 H new ATOM 0 HE1 TRP A 25 -1.414 -2.937 -6.715 1.00 73.21 H new ATOM 0 HE3 TRP A 25 -5.394 -6.537 -7.084 1.00 11.44 H new ATOM 0 HZ2 TRP A 25 -0.744 -5.186 -8.269 1.00 2.41 H new ATOM 0 HZ3 TRP A 25 -3.977 -7.977 -8.490 1.00 61.13 H new ATOM 0 HH2 TRP A 25 -1.682 -7.309 -9.074 1.00 3.44 H new ATOM 251 N LEU A 26 -4.153 -3.938 -2.108 1.00 33.33 N ATOM 252 CA LEU A 26 -2.991 -4.493 -1.421 1.00 34.52 C ATOM 253 C LEU A 26 -3.241 -4.588 0.081 1.00 54.30 C ATOM 254 O LEU A 26 -4.128 -3.933 0.630 1.00 31.52 O ATOM 255 CB LEU A 26 -1.755 -3.634 -1.691 1.00 50.44 C ATOM 256 CG LEU A 26 -1.975 -2.121 -1.682 1.00 31.10 C ATOM 257 CD1 LEU A 26 -2.618 -1.667 -2.984 1.00 35.31 C ATOM 258 CD2 LEU A 26 -2.831 -1.713 -0.492 1.00 52.43 C ATOM 0 H LEU A 26 -4.654 -3.224 -1.580 1.00 33.33 H new ATOM 0 HA LEU A 26 -2.818 -5.498 -1.806 1.00 34.52 H new ATOM 0 HB2 LEU A 26 -0.999 -3.876 -0.944 1.00 50.44 H new ATOM 0 HB3 LEU A 26 -1.346 -3.916 -2.661 1.00 50.44 H new ATOM 0 HG LEU A 26 -1.005 -1.633 -1.590 1.00 31.10 H new ATOM 0 HD11 LEU A 26 -2.767 -0.587 -2.959 1.00 35.31 H new ATOM 0 HD12 LEU A 26 -1.968 -1.925 -3.820 1.00 35.31 H new ATOM 0 HD13 LEU A 26 -3.581 -2.163 -3.107 1.00 35.31 H new ATOM 0 HD21 LEU A 26 -2.977 -0.633 -0.502 1.00 52.43 H new ATOM 0 HD22 LEU A 26 -3.799 -2.211 -0.552 1.00 52.43 H new ATOM 0 HD23 LEU A 26 -2.331 -2.003 0.432 1.00 52.43 H new ATOM 270 N PRO A 27 -2.440 -5.420 0.763 1.00 71.30 N ATOM 271 CA PRO A 27 -2.553 -5.618 2.211 1.00 11.12 C ATOM 272 C PRO A 27 -2.112 -4.389 3.001 1.00 64.23 C ATOM 273 O PRO A 27 -1.953 -3.303 2.441 1.00 74.22 O ATOM 274 CB PRO A 27 -1.611 -6.794 2.484 1.00 63.05 C ATOM 275 CG PRO A 27 -0.619 -6.749 1.374 1.00 1.25 C ATOM 276 CD PRO A 27 -1.362 -6.232 0.174 1.00 45.33 C ATOM 0 HA PRO A 27 -3.583 -5.799 2.517 1.00 11.12 H new ATOM 0 HB2 PRO A 27 -1.124 -6.695 3.454 1.00 63.05 H new ATOM 0 HB3 PRO A 27 -2.152 -7.740 2.494 1.00 63.05 H new ATOM 0 HG2 PRO A 27 0.218 -6.097 1.625 1.00 1.25 H new ATOM 0 HG3 PRO A 27 -0.205 -7.739 1.180 1.00 1.25 H new ATOM 0 HD2 PRO A 27 -0.717 -5.636 -0.472 1.00 45.33 H new ATOM 0 HD3 PRO A 27 -1.758 -7.045 -0.434 1.00 45.33 H new