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 -91:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -2.290 6.669 -5.185 1.00 33.55 N ATOM 139 CA GLY A 18 -2.938 5.690 -6.038 1.00 53.23 C ATOM 140 C GLY A 18 -3.481 6.301 -7.314 1.00 73.23 C ATOM 141 O GLY A 18 -3.468 7.520 -7.480 1.00 0.14 O ATOM 0 HA2 GLY A 18 -2.226 4.904 -6.290 1.00 53.23 H new ATOM 0 HA3 GLY A 18 -3.753 5.218 -5.490 1.00 53.23 H new ATOM 145 N SER A 19 -3.958 5.452 -8.218 1.00 44.24 N ATOM 146 CA SER A 19 -4.503 5.916 -9.489 1.00 73.43 C ATOM 147 C SER A 19 -5.548 4.940 -10.021 1.00 55.01 C ATOM 148 O SER A 19 -6.521 5.340 -10.657 1.00 43.13 O ATOM 149 CB SER A 19 -3.383 6.090 -10.515 1.00 12.12 C ATOM 150 OG SER A 19 -3.359 5.010 -11.433 1.00 55.52 O ATOM 0 H SER A 19 -3.978 4.440 -8.094 1.00 44.24 H new ATOM 0 HA SER A 19 -4.984 6.879 -9.320 1.00 73.43 H new ATOM 0 HB2 SER A 19 -3.522 7.027 -11.055 1.00 12.12 H new ATOM 0 HB3 SER A 19 -2.423 6.157 -10.002 1.00 12.12 H new ATOM 0 HG SER A 19 -2.635 5.146 -12.079 1.00 55.52 H new ATOM 156 N GLY A 20 -5.338 3.654 -9.753 1.00 72.31 N ATOM 157 CA GLY A 20 -6.269 2.638 -10.211 1.00 5.21 C ATOM 158 C GLY A 20 -6.320 1.439 -9.286 1.00 22.22 C ATOM 159 O GLY A 20 -7.163 1.370 -8.393 1.00 43.13 O ATOM 0 H GLY A 20 -4.540 3.298 -9.227 1.00 72.31 H new ATOM 0 HA2 GLY A 20 -7.265 3.073 -10.292 1.00 5.21 H new ATOM 0 HA3 GLY A 20 -5.982 2.310 -11.210 1.00 5.21 H new ATOM 163 N TRP A 21 -5.416 0.490 -9.502 1.00 35.11 N ATOM 164 CA TRP A 21 -5.362 -0.715 -8.681 1.00 70.20 C ATOM 165 C TRP A 21 -5.139 -0.364 -7.214 1.00 63.54 C ATOM 166 O TRP A 21 -5.520 -1.121 -6.320 1.00 71.55 O ATOM 167 CB TRP A 21 -4.249 -1.641 -9.172 1.00 15.34 C ATOM 168 CG TRP A 21 -3.104 -0.911 -9.805 1.00 20.23 C ATOM 169 CD1 TRP A 21 -2.498 0.222 -9.343 1.00 0.34 C ATOM 170 CD2 TRP A 21 -2.429 -1.262 -11.018 1.00 24.43 C ATOM 171 NE1 TRP A 21 -1.487 0.596 -10.195 1.00 1.24 N ATOM 172 CE2 TRP A 21 -1.424 -0.299 -11.231 1.00 3.42 C ATOM 173 CE3 TRP A 21 -2.575 -2.299 -11.945 1.00 3.41 C ATOM 174 CZ2 TRP A 21 -0.572 -0.341 -12.331 1.00 64.45 C ATOM 175 CZ3 TRP A 21 -1.729 -2.339 -13.037 1.00 72.11 C ATOM 176 CH2 TRP A 21 -0.738 -1.366 -13.222 1.00 71.11 C ATOM 0 H TRP A 21 -4.711 0.531 -10.238 1.00 35.11 H new ATOM 0 HA TRP A 21 -6.319 -1.230 -8.770 1.00 70.20 H new ATOM 0 HB2 TRP A 21 -3.877 -2.227 -8.332 1.00 15.34 H new ATOM 0 HB3 TRP A 21 -4.664 -2.346 -9.893 1.00 15.34 H new ATOM 0 HD1 TRP A 21 -2.773 0.747 -8.440 1.00 0.34 H new ATOM 0 HE1 TRP A 21 -0.881 1.408 -10.076 1.00 1.24 H new ATOM 0 HE3 TRP A 21 -3.335 -3.055 -11.810 1.00 3.41 H new ATOM 0 HZ2 TRP A 21 0.192 0.408 -12.476 1.00 64.45 H new ATOM 0 HZ3 TRP A 21 -1.834 -3.134 -13.760 1.00 72.11 H new ATOM 0 HH2 TRP A 21 -0.092 -1.426 -14.085 1.00 71.11 H new ATOM 187 N LEU A 22 -4.521 0.786 -6.972 1.00 11.00 N ATOM 188 CA LEU A 22 -4.247 1.237 -5.611 1.00 63.41 C ATOM 189 C LEU A 22 -5.541 1.594 -4.887 1.00 13.01 C ATOM 190 O LEU A 22 -5.519 2.071 -3.751 1.00 34.32 O ATOM 191 CB LEU A 22 -3.310 2.445 -5.632 1.00 64.22 C ATOM 192 CG LEU A 22 -1.870 2.171 -6.066 1.00 31.43 C ATOM 193 CD1 LEU A 22 -1.563 0.683 -5.987 1.00 65.24 C ATOM 194 CD2 LEU A 22 -1.628 2.693 -7.475 1.00 71.41 C ATOM 0 H LEU A 22 -4.200 1.424 -7.700 1.00 11.00 H new ATOM 0 HA LEU A 22 -3.764 0.421 -5.073 1.00 63.41 H new ATOM 0 HB2 LEU A 22 -3.733 3.196 -6.300 1.00 64.22 H new ATOM 0 HB3 LEU A 22 -3.290 2.882 -4.633 1.00 64.22 H new ATOM 0 HG LEU A 22 -1.200 2.697 -5.386 1.00 31.43 H new ATOM 0 HD11 LEU A 22 -0.534 0.507 -6.300 1.00 65.24 H new ATOM 0 HD12 LEU A 22 -1.695 0.338 -4.961 1.00 65.24 H new ATOM 0 HD13 LEU A 22 -2.240 0.136 -6.643 1.00 65.24 H new ATOM 0 HD21 LEU A 22 -0.598 2.489 -7.767 1.00 71.41 H new ATOM 0 HD22 LEU A 22 -2.307 2.196 -8.169 1.00 71.41 H new ATOM 0 HD23 LEU A 22 -1.806 3.768 -7.500 1.00 71.41 H new ATOM 206 N THR A 23 -6.669 1.359 -5.549 1.00 71.32 N ATOM 207 CA THR A 23 -7.973 1.654 -4.968 1.00 45.20 C ATOM 208 C THR A 23 -8.381 0.585 -3.962 1.00 72.12 C ATOM 209 O THR A 23 -9.547 0.491 -3.579 1.00 10.33 O ATOM 210 CB THR A 23 -9.061 1.764 -6.053 1.00 11.33 C ATOM 211 OG1 THR A 23 -9.064 0.584 -6.864 1.00 33.23 O ATOM 212 CG2 THR A 23 -8.830 2.987 -6.929 1.00 15.41 C ATOM 0 H THR A 23 -6.706 0.965 -6.489 1.00 71.32 H new ATOM 0 HA THR A 23 -7.881 2.613 -4.458 1.00 45.20 H new ATOM 0 HB THR A 23 -10.027 1.868 -5.559 1.00 11.33 H new ATOM 0 HG1 THR A 23 -8.470 0.714 -7.633 1.00 33.23 H new ATOM 0 HG21 THR A 23 -9.611 3.044 -7.688 1.00 15.41 H new ATOM 0 HG22 THR A 23 -8.857 3.886 -6.313 1.00 15.41 H new ATOM 0 HG23 THR A 23 -7.857 2.908 -7.414 1.00 15.41 H new ATOM 220 N GLY A 24 -7.413 -0.221 -3.535 1.00 74.21 N ATOM 221 CA GLY A 24 -7.693 -1.273 -2.576 1.00 53.12 C ATOM 222 C GLY A 24 -7.391 -2.654 -3.125 1.00 51.45 C ATOM 223 O GLY A 24 -8.250 -3.536 -3.110 1.00 34.33 O ATOM 0 H GLY A 24 -6.440 -0.164 -3.836 1.00 74.21 H new ATOM 0 HA2 GLY A 24 -7.102 -1.106 -1.676 1.00 53.12 H new ATOM 0 HA3 GLY A 24 -8.742 -1.223 -2.283 1.00 53.12 H new ATOM 227 N TRP A 25 -6.170 -2.840 -3.611 1.00 15.21 N ATOM 228 CA TRP A 25 -5.757 -4.123 -4.169 1.00 33.40 C ATOM 229 C TRP A 25 -4.475 -4.618 -3.509 1.00 55.55 C ATOM 230 O TRP A 25 -3.606 -5.190 -4.168 1.00 22.15 O ATOM 231 CB TRP A 25 -5.554 -4.003 -5.681 1.00 12.23 C ATOM 232 CG TRP A 25 -4.160 -3.602 -6.062 1.00 65.15 C ATOM 233 CD1 TRP A 25 -3.477 -2.502 -5.628 1.00 13.34 C ATOM 234 CD2 TRP A 25 -3.283 -4.295 -6.957 1.00 73.03 C ATOM 235 NE1 TRP A 25 -2.227 -2.470 -6.199 1.00 71.24 N ATOM 236 CE2 TRP A 25 -2.083 -3.560 -7.017 1.00 43.32 C ATOM 237 CE3 TRP A 25 -3.394 -5.466 -7.710 1.00 73.32 C ATOM 238 CZ2 TRP A 25 -1.005 -3.957 -7.802 1.00 33.31 C ATOM 239 CZ3 TRP A 25 -2.322 -5.861 -8.490 1.00 44.31 C ATOM 240 CH2 TRP A 25 -1.141 -5.108 -8.530 1.00 74.22 C ATOM 0 H TRP A 25 -5.448 -2.119 -3.630 1.00 15.21 H new ATOM 0 HA TRP A 25 -6.547 -4.848 -3.971 1.00 33.40 H new ATOM 0 HB2 TRP A 25 -5.791 -4.958 -6.149 1.00 12.23 H new ATOM 0 HB3 TRP A 25 -6.257 -3.270 -6.078 1.00 12.23 H new ATOM 0 HD1 TRP A 25 -3.862 -1.766 -4.938 1.00 13.34 H new ATOM 0 HE1 TRP A 25 -1.521 -1.751 -6.040 1.00 71.24 H new ATOM 0 HE3 TRP A 25 -4.300 -6.053 -7.684 1.00 73.32 H new ATOM 0 HZ2 TRP A 25 -0.094 -3.378 -7.836 1.00 33.31 H new ATOM 0 HZ3 TRP A 25 -2.397 -6.764 -9.077 1.00 44.31 H new ATOM 0 HH2 TRP A 25 -0.321 -5.443 -9.148 1.00 74.22 H new ATOM 251 N LEU A 26 -4.363 -4.394 -2.204 1.00 72.24 N ATOM 252 CA LEU A 26 -3.186 -4.818 -1.453 1.00 31.31 C ATOM 253 C LEU A 26 -3.503 -4.941 0.033 1.00 44.12 C ATOM 254 O LEU A 26 -4.450 -4.340 0.542 1.00 55.34 O ATOM 255 CB LEU A 26 -2.040 -3.827 -1.663 1.00 54.42 C ATOM 256 CG LEU A 26 -2.357 -2.362 -1.363 1.00 14.15 C ATOM 257 CD1 LEU A 26 -1.126 -1.649 -0.822 1.00 65.35 C ATOM 258 CD2 LEU A 26 -2.876 -1.663 -2.610 1.00 22.24 C ATOM 0 H LEU A 26 -5.073 -3.921 -1.644 1.00 72.24 H new ATOM 0 HA LEU A 26 -2.883 -5.798 -1.822 1.00 31.31 H new ATOM 0 HB2 LEU A 26 -1.202 -4.133 -1.036 1.00 54.42 H new ATOM 0 HB3 LEU A 26 -1.707 -3.901 -2.698 1.00 54.42 H new ATOM 0 HG LEU A 26 -3.135 -2.327 -0.601 1.00 14.15 H new ATOM 0 HD11 LEU A 26 -1.371 -0.607 -0.614 1.00 65.35 H new ATOM 0 HD12 LEU A 26 -0.799 -2.135 0.097 1.00 65.35 H new ATOM 0 HD13 LEU A 26 -0.326 -1.693 -1.561 1.00 65.35 H new ATOM 0 HD21 LEU A 26 -3.097 -0.621 -2.378 1.00 22.24 H new ATOM 0 HD22 LEU A 26 -2.120 -1.708 -3.394 1.00 22.24 H new ATOM 0 HD23 LEU A 26 -3.784 -2.158 -2.953 1.00 22.24 H new ATOM 270 N PRO A 27 -2.693 -5.735 0.749 1.00 22.41 N ATOM 271 CA PRO A 27 -2.865 -5.953 2.188 1.00 30.31 C ATOM 272 C PRO A 27 -2.530 -4.710 3.006 1.00 74.43 C ATOM 273 O PRO A 27 -2.420 -3.609 2.466 1.00 71.00 O ATOM 274 CB PRO A 27 -1.876 -7.080 2.498 1.00 24.41 C ATOM 275 CG PRO A 27 -0.834 -6.970 1.438 1.00 52.12 C ATOM 276 CD PRO A 27 -1.545 -6.482 0.206 1.00 12.34 C ATOM 0 HA PRO A 27 -3.897 -6.192 2.443 1.00 30.31 H new ATOM 0 HB2 PRO A 27 -1.444 -6.965 3.492 1.00 24.41 H new ATOM 0 HB3 PRO A 27 -2.365 -8.054 2.473 1.00 24.41 H new ATOM 0 HG2 PRO A 27 -0.047 -6.276 1.735 1.00 52.12 H new ATOM 0 HG3 PRO A 27 -0.358 -7.934 1.258 1.00 52.12 H new ATOM 0 HD2 PRO A 27 -0.903 -5.846 -0.403 1.00 12.34 H new ATOM 0 HD3 PRO A 27 -1.867 -7.309 -0.427 1.00 12.34 H new