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 18:sc= 0.536 USER MOD Single : A 23 THR OG1 : rot -94:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -0.763 6.058 -6.394 1.00 71.14 N ATOM 139 CA GLY A 18 -1.476 5.075 -7.189 1.00 23.23 C ATOM 140 C GLY A 18 -2.001 5.650 -8.489 1.00 45.40 C ATOM 141 O GLY A 18 -1.743 6.810 -8.810 1.00 55.15 O ATOM 0 HA2 GLY A 18 -0.812 4.238 -7.407 1.00 23.23 H new ATOM 0 HA3 GLY A 18 -2.309 4.678 -6.609 1.00 23.23 H new ATOM 145 N SER A 19 -2.737 4.837 -9.240 1.00 1.54 N ATOM 146 CA SER A 19 -3.295 5.272 -10.516 1.00 24.43 C ATOM 147 C SER A 19 -4.542 4.465 -10.865 1.00 10.44 C ATOM 148 O SER A 19 -5.477 4.981 -11.478 1.00 42.50 O ATOM 149 CB SER A 19 -2.253 5.128 -11.626 1.00 61.41 C ATOM 150 OG SER A 19 -1.342 6.213 -11.615 1.00 53.00 O ATOM 0 H SER A 19 -2.961 3.874 -8.988 1.00 1.54 H new ATOM 0 HA SER A 19 -3.576 6.321 -10.425 1.00 24.43 H new ATOM 0 HB2 SER A 19 -1.710 4.192 -11.499 1.00 61.41 H new ATOM 0 HB3 SER A 19 -2.752 5.078 -12.594 1.00 61.41 H new ATOM 0 HG SER A 19 -1.389 6.671 -10.750 1.00 53.00 H new ATOM 156 N GLY A 20 -4.550 3.196 -10.470 1.00 44.25 N ATOM 157 CA GLY A 20 -5.686 2.338 -10.751 1.00 43.53 C ATOM 158 C GLY A 20 -5.875 1.265 -9.698 1.00 22.50 C ATOM 159 O GLY A 20 -6.682 1.421 -8.780 1.00 75.20 O ATOM 0 H GLY A 20 -3.790 2.746 -9.960 1.00 44.25 H new ATOM 0 HA2 GLY A 20 -6.589 2.945 -10.813 1.00 43.53 H new ATOM 0 HA3 GLY A 20 -5.550 1.867 -11.725 1.00 43.53 H new ATOM 163 N TRP A 21 -5.133 0.172 -9.829 1.00 72.44 N ATOM 164 CA TRP A 21 -5.224 -0.933 -8.882 1.00 23.32 C ATOM 165 C TRP A 21 -4.813 -0.487 -7.483 1.00 2.33 C ATOM 166 O TRP A 21 -5.239 -1.068 -6.484 1.00 3.33 O ATOM 167 CB TRP A 21 -4.344 -2.098 -9.338 1.00 32.24 C ATOM 168 CG TRP A 21 -3.140 -1.663 -10.116 1.00 64.43 C ATOM 169 CD1 TRP A 21 -2.300 -0.629 -9.815 1.00 55.32 C ATOM 170 CD2 TRP A 21 -2.641 -2.249 -11.323 1.00 32.52 C ATOM 171 NE1 TRP A 21 -1.310 -0.537 -10.764 1.00 51.25 N ATOM 172 CE2 TRP A 21 -1.496 -1.520 -11.698 1.00 74.03 C ATOM 173 CE3 TRP A 21 -3.049 -3.321 -12.122 1.00 13.21 C ATOM 174 CZ2 TRP A 21 -0.759 -1.829 -12.839 1.00 43.30 C ATOM 175 CZ3 TRP A 21 -2.317 -3.626 -13.253 1.00 51.30 C ATOM 176 CH2 TRP A 21 -1.181 -2.882 -13.603 1.00 35.02 C ATOM 0 H TRP A 21 -4.461 0.027 -10.582 1.00 72.44 H new ATOM 0 HA TRP A 21 -6.262 -1.263 -8.848 1.00 23.32 H new ATOM 0 HB2 TRP A 21 -4.019 -2.662 -8.464 1.00 32.24 H new ATOM 0 HB3 TRP A 21 -4.939 -2.775 -9.951 1.00 32.24 H new ATOM 0 HD1 TRP A 21 -2.399 0.020 -8.958 1.00 55.32 H new ATOM 0 HE1 TRP A 21 -0.558 0.152 -10.771 1.00 51.25 H new ATOM 0 HE3 TRP A 21 -3.922 -3.901 -11.860 1.00 13.21 H new ATOM 0 HZ2 TRP A 21 0.116 -1.257 -13.111 1.00 43.30 H new ATOM 0 HZ3 TRP A 21 -2.625 -4.451 -13.878 1.00 51.30 H new ATOM 0 HH2 TRP A 21 -0.629 -3.146 -14.493 1.00 35.02 H new ATOM 187 N LEU A 22 -3.982 0.548 -7.417 1.00 41.34 N ATOM 188 CA LEU A 22 -3.513 1.073 -6.140 1.00 65.51 C ATOM 189 C LEU A 22 -4.654 1.728 -5.369 1.00 43.11 C ATOM 190 O LEU A 22 -4.446 2.303 -4.299 1.00 53.34 O ATOM 191 CB LEU A 22 -2.386 2.084 -6.364 1.00 74.31 C ATOM 192 CG LEU A 22 -1.059 1.509 -6.862 1.00 1.34 C ATOM 193 CD1 LEU A 22 -1.006 0.008 -6.629 1.00 55.21 C ATOM 194 CD2 LEU A 22 -0.858 1.832 -8.335 1.00 61.32 C ATOM 0 H LEU A 22 -3.619 1.040 -8.234 1.00 41.34 H new ATOM 0 HA LEU A 22 -3.132 0.239 -5.550 1.00 65.51 H new ATOM 0 HB2 LEU A 22 -2.730 2.828 -7.083 1.00 74.31 H new ATOM 0 HB3 LEU A 22 -2.203 2.608 -5.426 1.00 74.31 H new ATOM 0 HG LEU A 22 -0.249 1.970 -6.297 1.00 1.34 H new ATOM 0 HD11 LEU A 22 -0.055 -0.383 -6.990 1.00 55.21 H new ATOM 0 HD12 LEU A 22 -1.102 -0.198 -5.563 1.00 55.21 H new ATOM 0 HD13 LEU A 22 -1.823 -0.473 -7.167 1.00 55.21 H new ATOM 0 HD21 LEU A 22 0.091 1.415 -8.673 1.00 61.32 H new ATOM 0 HD22 LEU A 22 -1.672 1.399 -8.917 1.00 61.32 H new ATOM 0 HD23 LEU A 22 -0.849 2.913 -8.472 1.00 61.32 H new ATOM 206 N THR A 23 -5.862 1.637 -5.916 1.00 61.33 N ATOM 207 CA THR A 23 -7.036 2.219 -5.280 1.00 52.31 C ATOM 208 C THR A 23 -7.513 1.361 -4.115 1.00 71.12 C ATOM 209 O THR A 23 -8.634 1.517 -3.633 1.00 52.01 O ATOM 210 CB THR A 23 -8.192 2.391 -6.283 1.00 71.12 C ATOM 211 OG1 THR A 23 -8.465 1.144 -6.934 1.00 12.53 O ATOM 212 CG2 THR A 23 -7.853 3.448 -7.324 1.00 13.35 C ATOM 0 H THR A 23 -6.052 1.165 -6.800 1.00 61.33 H new ATOM 0 HA THR A 23 -6.739 3.199 -4.908 1.00 52.31 H new ATOM 0 HB THR A 23 -9.076 2.715 -5.733 1.00 71.12 H new ATOM 0 HG1 THR A 23 -7.975 1.103 -7.782 1.00 12.53 H new ATOM 0 HG21 THR A 23 -8.684 3.552 -8.021 1.00 13.35 H new ATOM 0 HG22 THR A 23 -7.674 4.402 -6.829 1.00 13.35 H new ATOM 0 HG23 THR A 23 -6.958 3.148 -7.869 1.00 13.35 H new ATOM 220 N GLY A 24 -6.653 0.452 -3.663 1.00 75.24 N ATOM 221 CA GLY A 24 -7.006 -0.418 -2.558 1.00 23.10 C ATOM 222 C GLY A 24 -6.976 -1.885 -2.941 1.00 13.42 C ATOM 223 O GLY A 24 -7.949 -2.608 -2.730 1.00 25.20 O ATOM 0 H GLY A 24 -5.718 0.304 -4.043 1.00 75.24 H new ATOM 0 HA2 GLY A 24 -6.317 -0.248 -1.731 1.00 23.10 H new ATOM 0 HA3 GLY A 24 -8.003 -0.160 -2.200 1.00 23.10 H new ATOM 227 N TRP A 25 -5.858 -2.323 -3.508 1.00 63.12 N ATOM 228 CA TRP A 25 -5.706 -3.714 -3.923 1.00 14.11 C ATOM 229 C TRP A 25 -4.434 -4.320 -3.341 1.00 52.11 C ATOM 230 O TRP A 25 -3.733 -5.079 -4.013 1.00 4.44 O ATOM 231 CB TRP A 25 -5.681 -3.810 -5.449 1.00 63.44 C ATOM 232 CG TRP A 25 -4.301 -3.722 -6.027 1.00 53.32 C ATOM 233 CD1 TRP A 25 -3.389 -2.727 -5.821 1.00 44.52 C ATOM 234 CD2 TRP A 25 -3.678 -4.663 -6.908 1.00 0.22 C ATOM 235 NE1 TRP A 25 -2.236 -2.992 -6.520 1.00 60.11 N ATOM 236 CE2 TRP A 25 -2.388 -4.175 -7.194 1.00 54.32 C ATOM 237 CE3 TRP A 25 -4.083 -5.871 -7.481 1.00 31.11 C ATOM 238 CZ2 TRP A 25 -1.503 -4.854 -8.028 1.00 12.34 C ATOM 239 CZ3 TRP A 25 -3.205 -6.543 -8.309 1.00 63.41 C ATOM 240 CH2 TRP A 25 -1.927 -6.034 -8.575 1.00 72.34 C ATOM 0 H TRP A 25 -5.044 -1.736 -3.691 1.00 63.12 H new ATOM 0 HA TRP A 25 -6.559 -4.277 -3.544 1.00 14.11 H new ATOM 0 HB2 TRP A 25 -6.136 -4.753 -5.754 1.00 63.44 H new ATOM 0 HB3 TRP A 25 -6.294 -3.011 -5.866 1.00 63.44 H new ATOM 0 HD1 TRP A 25 -3.550 -1.859 -5.200 1.00 44.52 H new ATOM 0 HE1 TRP A 25 -1.403 -2.404 -6.535 1.00 60.11 H new ATOM 0 HE3 TRP A 25 -5.065 -6.272 -7.280 1.00 31.11 H new ATOM 0 HZ2 TRP A 25 -0.518 -4.463 -8.235 1.00 12.34 H new ATOM 0 HZ3 TRP A 25 -3.509 -7.477 -8.759 1.00 63.41 H new ATOM 0 HH2 TRP A 25 -1.263 -6.584 -9.225 1.00 72.34 H new ATOM 251 N LEU A 26 -4.142 -3.982 -2.090 1.00 30.11 N ATOM 252 CA LEU A 26 -2.953 -4.495 -1.418 1.00 24.31 C ATOM 253 C LEU A 26 -3.224 -4.726 0.065 1.00 65.34 C ATOM 254 O LEU A 26 -4.172 -4.191 0.639 1.00 2.43 O ATOM 255 CB LEU A 26 -1.787 -3.520 -1.588 1.00 43.32 C ATOM 256 CG LEU A 26 -2.130 -2.035 -1.468 1.00 52.04 C ATOM 257 CD1 LEU A 26 -2.780 -1.533 -2.748 1.00 74.21 C ATOM 258 CD2 LEU A 26 -3.041 -1.793 -0.274 1.00 3.34 C ATOM 0 H LEU A 26 -4.711 -3.356 -1.521 1.00 30.11 H new ATOM 0 HA LEU A 26 -2.691 -5.449 -1.874 1.00 24.31 H new ATOM 0 HB2 LEU A 26 -1.029 -3.758 -0.842 1.00 43.32 H new ATOM 0 HB3 LEU A 26 -1.337 -3.690 -2.566 1.00 43.32 H new ATOM 0 HG LEU A 26 -1.205 -1.479 -1.312 1.00 52.04 H new ATOM 0 HD11 LEU A 26 -3.017 -0.474 -2.645 1.00 74.21 H new ATOM 0 HD12 LEU A 26 -2.093 -1.671 -3.583 1.00 74.21 H new ATOM 0 HD13 LEU A 26 -3.696 -2.094 -2.935 1.00 74.21 H new ATOM 0 HD21 LEU A 26 -3.275 -0.731 -0.204 1.00 3.34 H new ATOM 0 HD22 LEU A 26 -3.963 -2.360 -0.399 1.00 3.34 H new ATOM 0 HD23 LEU A 26 -2.538 -2.115 0.638 1.00 3.34 H new ATOM 270 N PRO A 27 -2.372 -5.543 0.702 1.00 63.24 N ATOM 271 CA PRO A 27 -2.497 -5.862 2.127 1.00 65.51 C ATOM 272 C PRO A 27 -2.173 -4.669 3.020 1.00 14.21 C ATOM 273 O PRO A 27 -2.092 -3.533 2.550 1.00 3.03 O ATOM 274 CB PRO A 27 -1.468 -6.978 2.333 1.00 41.31 C ATOM 275 CG PRO A 27 -0.460 -6.766 1.257 1.00 0.31 C ATOM 276 CD PRO A 27 -1.219 -6.217 0.080 1.00 1.33 C ATOM 0 HA PRO A 27 -3.515 -6.147 2.392 1.00 65.51 H new ATOM 0 HB2 PRO A 27 -1.011 -6.918 3.321 1.00 41.31 H new ATOM 0 HB3 PRO A 27 -1.930 -7.962 2.255 1.00 41.31 H new ATOM 0 HG2 PRO A 27 0.315 -6.071 1.580 1.00 0.31 H new ATOM 0 HG3 PRO A 27 0.038 -7.701 0.999 1.00 0.31 H new ATOM 0 HD2 PRO A 27 -0.612 -5.522 -0.501 1.00 1.33 H new ATOM 0 HD3 PRO A 27 -1.535 -7.009 -0.599 1.00 1.33 H new