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= -0.238 USER MOD Single : A 23 THR OG1 : rot -88:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.458 6.626 -5.480 1.00 60.52 N ATOM 139 CA GLY A 18 -2.472 5.797 -6.106 1.00 3.02 C ATOM 140 C GLY A 18 -2.989 6.391 -7.401 1.00 60.12 C ATOM 141 O GLY A 18 -2.932 7.605 -7.601 1.00 21.41 O ATOM 0 HA2 GLY A 18 -2.057 4.808 -6.303 1.00 3.02 H new ATOM 0 HA3 GLY A 18 -3.304 5.662 -5.415 1.00 3.02 H new ATOM 145 N SER A 19 -3.492 5.535 -8.284 1.00 32.14 N ATOM 146 CA SER A 19 -4.016 5.982 -9.569 1.00 1.22 C ATOM 147 C SER A 19 -5.087 5.023 -10.081 1.00 55.42 C ATOM 148 O SER A 19 -6.043 5.437 -10.737 1.00 74.33 O ATOM 149 CB SER A 19 -2.885 6.095 -10.593 1.00 34.31 C ATOM 150 OG SER A 19 -1.695 6.572 -9.988 1.00 70.42 O ATOM 0 H SER A 19 -3.548 4.528 -8.133 1.00 32.14 H new ATOM 0 HA SER A 19 -4.468 6.964 -9.428 1.00 1.22 H new ATOM 0 HB2 SER A 19 -2.701 5.121 -11.046 1.00 34.31 H new ATOM 0 HB3 SER A 19 -3.183 6.768 -11.396 1.00 34.31 H new ATOM 0 HG SER A 19 -0.987 6.634 -10.663 1.00 70.42 H new ATOM 156 N GLY A 20 -4.920 3.740 -9.778 1.00 10.42 N ATOM 157 CA GLY A 20 -5.879 2.743 -10.215 1.00 41.33 C ATOM 158 C GLY A 20 -5.953 1.558 -9.273 1.00 63.13 C ATOM 159 O GLY A 20 -6.747 1.552 -8.333 1.00 51.31 O ATOM 0 H GLY A 20 -4.137 3.373 -9.237 1.00 10.42 H new ATOM 0 HA2 GLY A 20 -6.865 3.202 -10.295 1.00 41.33 H new ATOM 0 HA3 GLY A 20 -5.608 2.395 -11.212 1.00 41.33 H new ATOM 163 N TRP A 21 -5.124 0.551 -9.526 1.00 31.41 N ATOM 164 CA TRP A 21 -5.101 -0.647 -8.694 1.00 21.51 C ATOM 165 C TRP A 21 -4.876 -0.288 -7.229 1.00 42.03 C ATOM 166 O TRP A 21 -5.284 -1.024 -6.329 1.00 54.43 O ATOM 167 CB TRP A 21 -4.007 -1.603 -9.171 1.00 42.32 C ATOM 168 CG TRP A 21 -2.845 -0.905 -9.813 1.00 21.33 C ATOM 169 CD1 TRP A 21 -2.215 0.220 -9.362 1.00 31.04 C ATOM 170 CD2 TRP A 21 -2.178 -1.284 -11.021 1.00 32.35 C ATOM 171 NE1 TRP A 21 -1.197 0.562 -10.217 1.00 44.23 N ATOM 172 CE2 TRP A 21 -1.153 -0.345 -11.242 1.00 62.25 C ATOM 173 CE3 TRP A 21 -2.346 -2.327 -11.936 1.00 34.10 C ATOM 174 CZ2 TRP A 21 -0.301 -0.419 -12.342 1.00 41.43 C ATOM 175 CZ3 TRP A 21 -1.501 -2.399 -13.026 1.00 54.44 C ATOM 176 CH2 TRP A 21 -0.488 -1.450 -13.223 1.00 5.34 C ATOM 0 H TRP A 21 -4.460 0.540 -10.300 1.00 31.41 H new ATOM 0 HA TRP A 21 -6.069 -1.140 -8.784 1.00 21.51 H new ATOM 0 HB2 TRP A 21 -3.648 -2.185 -8.322 1.00 42.32 H new ATOM 0 HB3 TRP A 21 -4.436 -2.308 -9.883 1.00 42.32 H new ATOM 0 HD1 TRP A 21 -2.479 0.761 -8.465 1.00 31.04 H new ATOM 0 HE1 TRP A 21 -0.574 1.362 -10.107 1.00 44.23 H new ATOM 0 HE3 TRP A 21 -3.123 -3.064 -11.793 1.00 34.10 H new ATOM 0 HZ2 TRP A 21 0.480 0.312 -12.494 1.00 41.43 H new ATOM 0 HZ3 TRP A 21 -1.623 -3.201 -13.739 1.00 54.44 H new ATOM 0 HH2 TRP A 21 0.157 -1.534 -14.086 1.00 5.34 H new ATOM 187 N LEU A 22 -4.225 0.847 -6.996 1.00 61.00 N ATOM 188 CA LEU A 22 -3.946 1.304 -5.640 1.00 31.02 C ATOM 189 C LEU A 22 -5.233 1.712 -4.927 1.00 63.15 C ATOM 190 O LEU A 22 -5.201 2.201 -3.797 1.00 73.13 O ATOM 191 CB LEU A 22 -2.970 2.481 -5.667 1.00 32.34 C ATOM 192 CG LEU A 22 -1.537 2.155 -6.090 1.00 23.21 C ATOM 193 CD1 LEU A 22 -1.283 0.658 -6.003 1.00 74.30 C ATOM 194 CD2 LEU A 22 -1.267 2.664 -7.498 1.00 50.42 C ATOM 0 H LEU A 22 -3.881 1.467 -7.729 1.00 61.00 H new ATOM 0 HA LEU A 22 -3.494 0.478 -5.091 1.00 31.02 H new ATOM 0 HB2 LEU A 22 -3.364 3.238 -6.344 1.00 32.34 H new ATOM 0 HB3 LEU A 22 -2.942 2.926 -4.673 1.00 32.34 H new ATOM 0 HG LEU A 22 -0.853 2.659 -5.407 1.00 23.21 H new ATOM 0 HD11 LEU A 22 -0.258 0.444 -6.308 1.00 74.30 H new ATOM 0 HD12 LEU A 22 -1.434 0.322 -4.977 1.00 74.30 H new ATOM 0 HD13 LEU A 22 -1.974 0.133 -6.662 1.00 74.30 H new ATOM 0 HD21 LEU A 22 -0.243 2.423 -7.782 1.00 50.42 H new ATOM 0 HD22 LEU A 22 -1.958 2.190 -8.195 1.00 50.42 H new ATOM 0 HD23 LEU A 22 -1.407 3.745 -7.527 1.00 50.42 H new ATOM 206 N THR A 23 -6.363 1.504 -5.594 1.00 22.03 N ATOM 207 CA THR A 23 -7.660 1.848 -5.025 1.00 0.20 C ATOM 208 C THR A 23 -8.112 0.804 -4.012 1.00 65.34 C ATOM 209 O THR A 23 -9.283 0.750 -3.639 1.00 52.12 O ATOM 210 CB THR A 23 -8.736 1.984 -6.119 1.00 62.13 C ATOM 211 OG1 THR A 23 -8.757 0.806 -6.934 1.00 2.42 O ATOM 212 CG2 THR A 23 -8.473 3.204 -6.989 1.00 42.04 C ATOM 0 H THR A 23 -6.407 1.099 -6.529 1.00 22.03 H new ATOM 0 HA THR A 23 -7.539 2.808 -4.523 1.00 0.20 H new ATOM 0 HB THR A 23 -9.704 2.107 -5.633 1.00 62.13 H new ATOM 0 HG1 THR A 23 -8.122 0.908 -7.673 1.00 2.42 H new ATOM 0 HG21 THR A 23 -9.246 3.279 -7.754 1.00 42.04 H new ATOM 0 HG22 THR A 23 -8.486 4.102 -6.371 1.00 42.04 H new ATOM 0 HG23 THR A 23 -7.498 3.107 -7.467 1.00 42.04 H new ATOM 220 N GLY A 24 -7.173 -0.029 -3.568 1.00 11.44 N ATOM 221 CA GLY A 24 -7.494 -1.062 -2.601 1.00 13.41 C ATOM 222 C GLY A 24 -7.229 -2.456 -3.132 1.00 15.52 C ATOM 223 O GLY A 24 -8.114 -3.312 -3.114 1.00 53.31 O ATOM 0 H GLY A 24 -6.196 -0.006 -3.862 1.00 11.44 H new ATOM 0 HA2 GLY A 24 -6.907 -0.904 -1.696 1.00 13.41 H new ATOM 0 HA3 GLY A 24 -8.543 -0.978 -2.319 1.00 13.41 H new ATOM 227 N TRP A 25 -6.011 -2.684 -3.609 1.00 3.22 N ATOM 228 CA TRP A 25 -5.634 -3.985 -4.150 1.00 4.54 C ATOM 229 C TRP A 25 -4.371 -4.509 -3.475 1.00 44.22 C ATOM 230 O TRP A 25 -3.515 -5.114 -4.122 1.00 24.13 O ATOM 231 CB TRP A 25 -5.416 -3.888 -5.661 1.00 31.02 C ATOM 232 CG TRP A 25 -4.009 -3.536 -6.037 1.00 73.24 C ATOM 233 CD1 TRP A 25 -3.291 -2.458 -5.608 1.00 44.32 C ATOM 234 CD2 TRP A 25 -3.151 -4.266 -6.922 1.00 72.43 C ATOM 235 NE1 TRP A 25 -2.038 -2.473 -6.173 1.00 2.45 N ATOM 236 CE2 TRP A 25 -1.928 -3.572 -6.982 1.00 43.41 C ATOM 237 CE3 TRP A 25 -3.297 -5.439 -7.668 1.00 21.22 C ATOM 238 CZ2 TRP A 25 -0.859 -4.012 -7.758 1.00 30.23 C ATOM 239 CZ3 TRP A 25 -2.237 -5.874 -8.438 1.00 65.11 C ATOM 240 CH2 TRP A 25 -1.029 -5.163 -8.478 1.00 74.40 C ATOM 0 H TRP A 25 -5.268 -1.986 -3.632 1.00 3.22 H new ATOM 0 HA TRP A 25 -6.447 -4.683 -3.951 1.00 4.54 H new ATOM 0 HB2 TRP A 25 -5.680 -4.840 -6.121 1.00 31.02 H new ATOM 0 HB3 TRP A 25 -6.092 -3.138 -6.071 1.00 31.02 H new ATOM 0 HD1 TRP A 25 -3.654 -1.704 -4.925 1.00 44.32 H new ATOM 0 HE1 TRP A 25 -1.308 -1.778 -6.015 1.00 2.45 H new ATOM 0 HE3 TRP A 25 -4.223 -5.995 -7.642 1.00 21.22 H new ATOM 0 HZ2 TRP A 25 0.071 -3.464 -7.790 1.00 30.23 H new ATOM 0 HZ3 TRP A 25 -2.340 -6.778 -9.020 1.00 65.11 H new ATOM 0 HH2 TRP A 25 -0.218 -5.531 -9.089 1.00 74.40 H new ATOM 251 N LEU A 26 -4.260 -4.274 -2.172 1.00 32.22 N ATOM 252 CA LEU A 26 -3.101 -4.724 -1.409 1.00 62.35 C ATOM 253 C LEU A 26 -3.422 -4.791 0.080 1.00 5.12 C ATOM 254 O LEU A 26 -4.339 -4.135 0.572 1.00 0.12 O ATOM 255 CB LEU A 26 -1.915 -3.787 -1.646 1.00 64.22 C ATOM 256 CG LEU A 26 -2.161 -2.306 -1.355 1.00 23.45 C ATOM 257 CD1 LEU A 26 -0.894 -1.646 -0.834 1.00 24.22 C ATOM 258 CD2 LEU A 26 -2.662 -1.593 -2.603 1.00 44.00 C ATOM 0 H LEU A 26 -4.959 -3.774 -1.622 1.00 32.22 H new ATOM 0 HA LEU A 26 -2.839 -5.725 -1.750 1.00 62.35 H new ATOM 0 HB2 LEU A 26 -1.082 -4.124 -1.029 1.00 64.22 H new ATOM 0 HB3 LEU A 26 -1.602 -3.885 -2.685 1.00 64.22 H new ATOM 0 HG LEU A 26 -2.928 -2.230 -0.585 1.00 23.45 H new ATOM 0 HD11 LEU A 26 -1.089 -0.593 -0.633 1.00 24.22 H new ATOM 0 HD12 LEU A 26 -0.579 -2.139 0.086 1.00 24.22 H new ATOM 0 HD13 LEU A 26 -0.105 -1.733 -1.581 1.00 24.22 H new ATOM 0 HD21 LEU A 26 -2.832 -0.540 -2.377 1.00 44.00 H new ATOM 0 HD22 LEU A 26 -1.918 -1.679 -3.395 1.00 44.00 H new ATOM 0 HD23 LEU A 26 -3.596 -2.049 -2.932 1.00 44.00 H new ATOM 270 N PRO A 27 -2.647 -5.601 0.817 1.00 63.11 N ATOM 271 CA PRO A 27 -2.827 -5.771 2.262 1.00 14.52 C ATOM 272 C PRO A 27 -2.436 -4.522 3.046 1.00 74.14 C ATOM 273 O PRO A 27 -2.281 -3.441 2.476 1.00 71.14 O ATOM 274 CB PRO A 27 -1.889 -6.931 2.602 1.00 22.14 C ATOM 275 CG PRO A 27 -0.844 -6.898 1.541 1.00 51.22 C ATOM 276 CD PRO A 27 -1.534 -6.413 0.296 1.00 31.10 C ATOM 0 HA PRO A 27 -3.869 -5.956 2.524 1.00 14.52 H new ATOM 0 HB2 PRO A 27 -1.451 -6.808 3.593 1.00 22.14 H new ATOM 0 HB3 PRO A 27 -2.421 -7.882 2.604 1.00 22.14 H new ATOM 0 HG2 PRO A 27 -0.027 -6.233 1.819 1.00 51.22 H new ATOM 0 HG3 PRO A 27 -0.412 -7.887 1.388 1.00 51.22 H new ATOM 0 HD2 PRO A 27 -0.865 -5.823 -0.330 1.00 31.10 H new ATOM 0 HD3 PRO A 27 -1.893 -7.242 -0.314 1.00 31.10 H new