USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 81 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 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0414 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -14.239 0.840 15.256 1.00 43.22 N ATOM 87 CA TRP A 9 -14.718 -0.390 14.635 1.00 44.43 C ATOM 88 C TRP A 9 -15.263 -0.117 13.237 1.00 23.01 C ATOM 89 O TRP A 9 -14.915 -0.807 12.278 1.00 2.20 O ATOM 90 CB TRP A 9 -15.800 -1.035 15.501 1.00 14.31 C ATOM 91 CG TRP A 9 -15.264 -1.667 16.750 1.00 42.14 C ATOM 92 CD1 TRP A 9 -15.511 -1.280 18.036 1.00 51.12 C ATOM 93 CD2 TRP A 9 -14.388 -2.796 16.830 1.00 64.41 C ATOM 94 NE1 TRP A 9 -14.841 -2.101 18.911 1.00 54.22 N ATOM 95 CE2 TRP A 9 -14.146 -3.040 18.196 1.00 3.31 C ATOM 96 CE3 TRP A 9 -13.786 -3.627 15.881 1.00 23.10 C ATOM 97 CZ2 TRP A 9 -13.327 -4.078 18.633 1.00 12.44 C ATOM 98 CZ3 TRP A 9 -12.973 -4.657 16.317 1.00 53.43 C ATOM 99 CH2 TRP A 9 -12.751 -4.875 17.683 1.00 64.33 C ATOM 0 HA TRP A 9 -13.876 -1.076 14.549 1.00 44.43 H new ATOM 0 HB2 TRP A 9 -16.537 -0.279 15.772 1.00 14.31 H new ATOM 0 HB3 TRP A 9 -16.321 -1.792 14.915 1.00 14.31 H new ATOM 0 HD1 TRP A 9 -16.140 -0.451 18.323 1.00 51.12 H new ATOM 0 HE1 TRP A 9 -14.858 -2.024 19.928 1.00 54.22 H new ATOM 0 HE3 TRP A 9 -13.953 -3.467 14.826 1.00 23.10 H new ATOM 0 HZ2 TRP A 9 -13.153 -4.248 19.685 1.00 12.44 H new ATOM 0 HZ3 TRP A 9 -12.501 -5.304 15.592 1.00 53.43 H new ATOM 0 HH2 TRP A 9 -12.112 -5.689 17.992 1.00 64.33 H new ATOM 110 N THR A 10 -16.120 0.893 13.127 1.00 2.43 N ATOM 111 CA THR A 10 -16.714 1.256 11.847 1.00 44.22 C ATOM 112 C THR A 10 -15.644 1.436 10.776 1.00 42.11 C ATOM 113 O THR A 10 -15.693 0.801 9.722 1.00 41.21 O ATOM 114 CB THR A 10 -17.537 2.553 11.957 1.00 50.42 C ATOM 115 OG1 THR A 10 -18.420 2.479 13.082 1.00 51.25 O ATOM 116 CG2 THR A 10 -18.342 2.792 10.688 1.00 11.54 C ATOM 0 H THR A 10 -16.418 1.475 13.910 1.00 2.43 H new ATOM 0 HA THR A 10 -17.376 0.438 11.562 1.00 44.22 H new ATOM 0 HB THR A 10 -16.846 3.385 12.092 1.00 50.42 H new ATOM 0 HG1 THR A 10 -18.938 3.308 13.146 1.00 51.25 H new ATOM 0 HG21 THR A 10 -18.915 3.714 10.789 1.00 11.54 H new ATOM 0 HG22 THR A 10 -17.665 2.877 9.838 1.00 11.54 H new ATOM 0 HG23 THR A 10 -19.023 1.957 10.527 1.00 11.54 H new ATOM 124 N CYS A 11 -14.677 2.305 11.052 1.00 22.42 N ATOM 125 CA CYS A 11 -13.594 2.568 10.113 1.00 42.44 C ATOM 126 C CYS A 11 -12.892 1.273 9.714 1.00 3.34 C ATOM 127 O CYS A 11 -12.498 1.098 8.561 1.00 44.50 O ATOM 128 CB CYS A 11 -12.584 3.541 10.726 1.00 53.04 C ATOM 129 SG CYS A 11 -13.221 5.234 10.945 1.00 74.51 S ATOM 0 H CYS A 11 -14.622 2.839 11.919 1.00 22.42 H new ATOM 0 HA CYS A 11 -14.024 3.017 9.218 1.00 42.44 H new ATOM 0 HB2 CYS A 11 -12.266 3.156 11.695 1.00 53.04 H new ATOM 0 HB3 CYS A 11 -11.699 3.577 10.091 1.00 53.04 H new ATOM 0 HG CYS A 11 -12.296 5.981 11.471 1.00 74.51 H new ATOM 134 N ILE A 12 -12.739 0.370 10.676 1.00 34.44 N ATOM 135 CA ILE A 12 -12.087 -0.909 10.426 1.00 65.41 C ATOM 136 C ILE A 12 -12.865 -1.733 9.406 1.00 65.25 C ATOM 137 O ILE A 12 -12.424 -1.899 8.263 1.00 1.30 O ATOM 138 CB ILE A 12 -11.936 -1.728 11.722 1.00 45.31 C ATOM 139 CG1 ILE A 12 -10.726 -1.239 12.521 1.00 22.23 C ATOM 140 CG2 ILE A 12 -11.802 -3.209 11.401 1.00 41.35 C ATOM 141 CD1 ILE A 12 -10.555 -1.943 13.849 1.00 21.03 C ATOM 0 H ILE A 12 -13.058 0.500 11.636 1.00 34.44 H new ATOM 0 HA ILE A 12 -11.097 -0.685 10.030 1.00 65.41 H new ATOM 0 HB ILE A 12 -12.830 -1.588 12.329 1.00 45.31 H new ATOM 0 HG12 ILE A 12 -9.825 -1.382 11.924 1.00 22.23 H new ATOM 0 HG13 ILE A 12 -10.825 -0.168 12.697 1.00 22.23 H new ATOM 0 HG21 ILE A 12 -11.696 -3.774 12.327 1.00 41.35 H new ATOM 0 HG22 ILE A 12 -12.691 -3.548 10.869 1.00 41.35 H new ATOM 0 HG23 ILE A 12 -10.923 -3.368 10.777 1.00 41.35 H new ATOM 0 HD11 ILE A 12 -9.678 -1.546 14.361 1.00 21.03 H new ATOM 0 HD12 ILE A 12 -11.440 -1.779 14.464 1.00 21.03 H new ATOM 0 HD13 ILE A 12 -10.424 -3.012 13.680 1.00 21.03 H new ATOM 164 N ALA A 14 -15.337 -1.235 7.455 1.00 2.13 N ATOM 165 CA ALA A 14 -15.659 -0.634 6.167 1.00 62.00 C ATOM 166 C ALA A 14 -14.457 -0.670 5.229 1.00 51.51 C ATOM 167 O ALA A 14 -14.585 -1.010 4.054 1.00 44.24 O ATOM 168 CB ALA A 14 -16.140 0.797 6.357 1.00 31.25 C ATOM 0 HA ALA A 14 -16.460 -1.217 5.712 1.00 62.00 H new ATOM 0 HB1 ALA A 14 -16.377 1.233 5.387 1.00 31.25 H new ATOM 0 HB2 ALA A 14 -17.032 0.801 6.984 1.00 31.25 H new ATOM 0 HB3 ALA A 14 -15.357 1.384 6.837 1.00 31.25 H new ATOM 174 N GLY A 15 -13.289 -0.315 5.757 1.00 53.23 N ATOM 175 CA GLY A 15 -12.082 -0.312 4.952 1.00 63.32 C ATOM 176 C GLY A 15 -11.617 -1.711 4.599 1.00 75.44 C ATOM 177 O GLY A 15 -11.307 -1.997 3.442 1.00 3.21 O ATOM 0 H GLY A 15 -13.158 -0.030 6.727 1.00 53.23 H new ATOM 0 HA2 GLY A 15 -12.262 0.250 4.035 1.00 63.32 H new ATOM 0 HA3 GLY A 15 -11.290 0.205 5.493 1.00 63.32 H new ATOM 181 N VAL A 16 -11.568 -2.587 5.598 1.00 53.13 N ATOM 182 CA VAL A 16 -11.138 -3.964 5.387 1.00 42.20 C ATOM 183 C VAL A 16 -11.873 -4.595 4.210 1.00 22.51 C ATOM 184 O VAL A 16 -11.253 -5.223 3.345 1.00 70.11 O ATOM 185 CB VAL A 16 -11.370 -4.823 6.644 1.00 31.01 C ATOM 186 CG1 VAL A 16 -11.135 -6.294 6.337 1.00 61.05 C ATOM 187 CG2 VAL A 16 -10.472 -4.357 7.780 1.00 35.35 C ATOM 0 H VAL A 16 -11.821 -2.367 6.561 1.00 53.13 H new ATOM 0 HA VAL A 16 -10.070 -3.933 5.170 1.00 42.20 H new ATOM 0 HB VAL A 16 -12.407 -4.704 6.958 1.00 31.01 H new ATOM 0 HG11 VAL A 16 -11.304 -6.885 7.237 1.00 61.05 H new ATOM 0 HG12 VAL A 16 -11.824 -6.617 5.556 1.00 61.05 H new ATOM 0 HG13 VAL A 16 -10.109 -6.435 5.997 1.00 61.05 H new ATOM 0 HG21 VAL A 16 -10.649 -4.975 8.660 1.00 35.35 H new ATOM 0 HG22 VAL A 16 -9.428 -4.445 7.478 1.00 35.35 H new ATOM 0 HG23 VAL A 16 -10.695 -3.316 8.016 1.00 35.35 H new ATOM 233 N ALA A 20 -9.850 -6.461 0.847 1.00 54.14 N ATOM 234 CA ALA A 20 -10.005 -7.895 0.634 1.00 0.41 C ATOM 235 C ALA A 20 -10.773 -8.179 -0.652 1.00 72.30 C ATOM 236 O ALA A 20 -10.965 -9.335 -1.029 1.00 20.32 O ATOM 237 CB ALA A 20 -10.708 -8.532 1.823 1.00 15.44 C ATOM 0 HA ALA A 20 -9.011 -8.332 0.537 1.00 0.41 H new ATOM 0 HB1 ALA A 20 -10.817 -9.603 1.650 1.00 15.44 H new ATOM 0 HB2 ALA A 20 -10.118 -8.368 2.725 1.00 15.44 H new ATOM 0 HB3 ALA A 20 -11.693 -8.082 1.947 1.00 15.44 H new ATOM 243 N SER A 21 -11.211 -7.118 -1.321 1.00 54.24 N ATOM 244 CA SER A 21 -11.963 -7.254 -2.563 1.00 71.25 C ATOM 245 C SER A 21 -11.022 -7.394 -3.756 1.00 5.22 C ATOM 246 O SER A 21 -11.191 -8.279 -4.596 1.00 14.52 O ATOM 247 CB SER A 21 -12.882 -6.047 -2.763 1.00 60.44 C ATOM 248 OG SER A 21 -13.546 -5.707 -1.559 1.00 33.22 O ATOM 0 H SER A 21 -11.058 -6.154 -1.024 1.00 54.24 H new ATOM 0 HA SER A 21 -12.570 -8.156 -2.494 1.00 71.25 H new ATOM 0 HB2 SER A 21 -12.298 -5.196 -3.113 1.00 60.44 H new ATOM 0 HB3 SER A 21 -13.617 -6.270 -3.537 1.00 60.44 H new ATOM 0 HG SER A 21 -14.126 -4.932 -1.713 1.00 33.22 H new ATOM 254 N LEU A 22 -10.028 -6.514 -3.823 1.00 72.40 N ATOM 255 CA LEU A 22 -9.058 -6.538 -4.912 1.00 41.11 C ATOM 256 C LEU A 22 -7.640 -6.698 -4.374 1.00 65.43 C ATOM 257 O LEU A 22 -6.879 -7.547 -4.841 1.00 74.21 O ATOM 258 CB LEU A 22 -9.160 -5.256 -5.740 1.00 4.41 C ATOM 259 CG LEU A 22 -10.571 -4.711 -5.963 1.00 1.23 C ATOM 260 CD1 LEU A 22 -10.556 -3.596 -6.997 1.00 65.11 C ATOM 261 CD2 LEU A 22 -11.512 -5.827 -6.392 1.00 42.25 C ATOM 0 H LEU A 22 -9.873 -5.776 -3.136 1.00 72.40 H new ATOM 0 HA LEU A 22 -9.284 -7.393 -5.549 1.00 41.11 H new ATOM 0 HB2 LEU A 22 -8.567 -4.483 -5.251 1.00 4.41 H new ATOM 0 HB3 LEU A 22 -8.705 -5.439 -6.713 1.00 4.41 H new ATOM 0 HG LEU A 22 -10.934 -4.299 -5.021 1.00 1.23 H new ATOM 0 HD11 LEU A 22 -11.569 -3.221 -7.142 1.00 65.11 H new ATOM 0 HD12 LEU A 22 -9.915 -2.786 -6.649 1.00 65.11 H new ATOM 0 HD13 LEU A 22 -10.173 -3.981 -7.942 1.00 65.11 H new ATOM 0 HD21 LEU A 22 -12.512 -5.421 -6.546 1.00 42.25 H new ATOM 0 HD22 LEU A 22 -11.153 -6.269 -7.321 1.00 42.25 H new ATOM 0 HD23 LEU A 22 -11.547 -6.592 -5.616 1.00 42.25 H new ATOM 273 N CYS A 23 -7.290 -5.879 -3.388 1.00 41.14 N ATOM 274 CA CYS A 23 -5.964 -5.930 -2.785 1.00 21.12 C ATOM 275 C CYS A 23 -5.352 -7.320 -2.932 1.00 73.44 C ATOM 276 O CYS A 23 -5.923 -8.325 -2.507 1.00 61.22 O ATOM 277 CB CYS A 23 -6.039 -5.548 -1.305 1.00 71.51 C ATOM 278 SG CYS A 23 -6.719 -3.886 -1.000 1.00 23.13 S ATOM 0 H CYS A 23 -7.907 -5.171 -2.989 1.00 41.14 H new ATOM 0 HA CYS A 23 -5.328 -5.215 -3.307 1.00 21.12 H new ATOM 0 HB2 CYS A 23 -6.653 -6.282 -0.782 1.00 71.51 H new ATOM 0 HB3 CYS A 23 -5.039 -5.604 -0.875 1.00 71.51 H new ATOM 0 HG CYS A 23 -6.744 -3.656 0.279 1.00 23.13 H new ATOM 283 N PRO A 24 -4.163 -7.381 -3.549 1.00 61.13 N ATOM 284 CA PRO A 24 -3.447 -8.642 -3.767 1.00 12.24 C ATOM 285 C PRO A 24 -3.379 -9.495 -2.505 1.00 12.15 C ATOM 286 O PRO A 24 -3.098 -8.988 -1.418 1.00 12.43 O ATOM 287 CB PRO A 24 -2.046 -8.187 -4.181 1.00 24.20 C ATOM 288 CG PRO A 24 -2.246 -6.835 -4.774 1.00 24.23 C ATOM 289 CD PRO A 24 -3.425 -6.223 -4.082 1.00 23.44 C ATOM 0 HA PRO A 24 -3.942 -9.270 -4.508 1.00 12.24 H new ATOM 0 HB2 PRO A 24 -1.373 -8.148 -3.324 1.00 24.20 H new ATOM 0 HB3 PRO A 24 -1.604 -8.874 -4.902 1.00 24.20 H new ATOM 0 HG2 PRO A 24 -1.357 -6.219 -4.638 1.00 24.23 H new ATOM 0 HG3 PRO A 24 -2.423 -6.907 -5.847 1.00 24.23 H new ATOM 0 HD2 PRO A 24 -3.114 -5.546 -3.286 1.00 23.44 H new ATOM 0 HD3 PRO A 24 -4.037 -5.643 -4.773 1.00 23.44 H new