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= 0.0529 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0601 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -19.000 1.011 12.816 1.00 2.14 N ATOM 87 CA TRP A 9 -19.058 -0.252 12.089 1.00 12.03 C ATOM 88 C TRP A 9 -19.276 -0.013 10.599 1.00 2.23 C ATOM 89 O TRP A 9 -18.752 -0.745 9.759 1.00 21.11 O ATOM 90 CB TRP A 9 -20.178 -1.133 12.646 1.00 62.12 C ATOM 91 CG TRP A 9 -20.013 -1.454 14.101 1.00 74.35 C ATOM 92 CD1 TRP A 9 -20.834 -1.071 15.122 1.00 13.24 C ATOM 93 CD2 TRP A 9 -18.962 -2.223 14.695 1.00 71.42 C ATOM 94 NE1 TRP A 9 -20.357 -1.555 16.316 1.00 25.12 N ATOM 95 CE2 TRP A 9 -19.210 -2.266 16.081 1.00 64.21 C ATOM 96 CE3 TRP A 9 -17.837 -2.882 14.191 1.00 51.30 C ATOM 97 CZ2 TRP A 9 -18.372 -2.940 16.966 1.00 72.02 C ATOM 98 CZ3 TRP A 9 -17.007 -3.550 15.071 1.00 42.24 C ATOM 99 CH2 TRP A 9 -17.278 -3.576 16.445 1.00 1.31 C ATOM 0 HA TRP A 9 -18.104 -0.763 12.220 1.00 12.03 H new ATOM 0 HB2 TRP A 9 -21.134 -0.630 12.498 1.00 62.12 H new ATOM 0 HB3 TRP A 9 -20.216 -2.063 12.078 1.00 62.12 H new ATOM 0 HD1 TRP A 9 -21.727 -0.475 15.008 1.00 13.24 H new ATOM 0 HE1 TRP A 9 -20.787 -1.409 17.229 1.00 25.12 H new ATOM 0 HE3 TRP A 9 -17.620 -2.869 13.133 1.00 51.30 H new ATOM 0 HZ2 TRP A 9 -18.578 -2.960 18.026 1.00 72.02 H new ATOM 0 HZ3 TRP A 9 -16.134 -4.061 14.693 1.00 42.24 H new ATOM 0 HH2 TRP A 9 -16.610 -4.108 17.106 1.00 1.31 H new ATOM 110 N THR A 10 -20.052 1.017 10.277 1.00 50.24 N ATOM 111 CA THR A 10 -20.339 1.352 8.888 1.00 53.04 C ATOM 112 C THR A 10 -19.054 1.565 8.096 1.00 10.11 C ATOM 113 O THR A 10 -18.753 0.815 7.167 1.00 55.22 O ATOM 114 CB THR A 10 -21.209 2.619 8.783 1.00 1.24 C ATOM 115 OG1 THR A 10 -22.574 2.302 9.078 1.00 1.32 O ATOM 116 CG2 THR A 10 -21.113 3.228 7.393 1.00 54.33 C ATOM 0 H THR A 10 -20.493 1.634 10.959 1.00 50.24 H new ATOM 0 HA THR A 10 -20.886 0.509 8.467 1.00 53.04 H new ATOM 0 HB THR A 10 -20.841 3.346 9.507 1.00 1.24 H new ATOM 0 HG1 THR A 10 -23.120 3.113 9.011 1.00 1.32 H new ATOM 0 HG21 THR A 10 -21.736 4.121 7.343 1.00 54.33 H new ATOM 0 HG22 THR A 10 -20.077 3.496 7.184 1.00 54.33 H new ATOM 0 HG23 THR A 10 -21.457 2.504 6.654 1.00 54.33 H new ATOM 124 N CYS A 11 -18.298 2.592 8.470 1.00 23.42 N ATOM 125 CA CYS A 11 -17.044 2.904 7.796 1.00 65.23 C ATOM 126 C CYS A 11 -16.119 1.690 7.777 1.00 71.22 C ATOM 127 O CYS A 11 -15.399 1.460 6.805 1.00 40.43 O ATOM 128 CB CYS A 11 -16.347 4.078 8.486 1.00 13.14 C ATOM 129 SG CYS A 11 -17.416 5.532 8.739 1.00 64.14 S ATOM 0 H CYS A 11 -18.533 3.222 9.237 1.00 23.42 H new ATOM 0 HA CYS A 11 -17.274 3.180 6.767 1.00 65.23 H new ATOM 0 HB2 CYS A 11 -15.969 3.745 9.453 1.00 13.14 H new ATOM 0 HB3 CYS A 11 -15.483 4.374 7.891 1.00 13.14 H new ATOM 0 HG CYS A 11 -16.739 6.471 9.331 1.00 64.14 H new ATOM 134 N ILE A 12 -16.145 0.916 8.857 1.00 55.41 N ATOM 135 CA ILE A 12 -15.311 -0.274 8.964 1.00 74.32 C ATOM 136 C ILE A 12 -15.672 -1.296 7.891 1.00 33.32 C ATOM 137 O ILE A 12 -14.884 -1.552 6.975 1.00 42.32 O ATOM 138 CB ILE A 12 -15.445 -0.932 10.350 1.00 62.52 C ATOM 139 CG1 ILE A 12 -14.821 -0.040 11.425 1.00 43.05 C ATOM 140 CG2 ILE A 12 -14.791 -2.306 10.349 1.00 62.11 C ATOM 141 CD1 ILE A 12 -14.824 -0.662 12.803 1.00 13.14 C ATOM 0 H ILE A 12 -16.735 1.092 9.670 1.00 55.41 H new ATOM 0 HA ILE A 12 -14.280 0.049 8.822 1.00 74.32 H new ATOM 0 HB ILE A 12 -16.504 -1.055 10.577 1.00 62.52 H new ATOM 0 HG12 ILE A 12 -13.794 0.192 11.142 1.00 43.05 H new ATOM 0 HG13 ILE A 12 -15.363 0.905 11.461 1.00 43.05 H new ATOM 0 HG21 ILE A 12 -14.894 -2.759 11.335 1.00 62.11 H new ATOM 0 HG22 ILE A 12 -15.276 -2.940 9.607 1.00 62.11 H new ATOM 0 HG23 ILE A 12 -13.734 -2.205 10.104 1.00 62.11 H new ATOM 0 HD11 ILE A 12 -14.367 0.026 13.514 1.00 13.14 H new ATOM 0 HD12 ILE A 12 -15.850 -0.868 13.107 1.00 13.14 H new ATOM 0 HD13 ILE A 12 -14.257 -1.593 12.783 1.00 13.14 H new ATOM 164 N ALA A 14 -17.559 -1.281 5.274 1.00 10.42 N ATOM 165 CA ALA A 14 -17.576 -0.852 3.881 1.00 32.01 C ATOM 166 C ALA A 14 -16.166 -0.810 3.302 1.00 10.44 C ATOM 167 O ALA A 14 -15.933 -1.247 2.176 1.00 32.14 O ATOM 168 CB ALA A 14 -18.241 0.511 3.756 1.00 32.23 C ATOM 0 HA ALA A 14 -18.153 -1.579 3.310 1.00 32.01 H new ATOM 0 HB1 ALA A 14 -18.247 0.819 2.710 1.00 32.23 H new ATOM 0 HB2 ALA A 14 -19.266 0.451 4.122 1.00 32.23 H new ATOM 0 HB3 ALA A 14 -17.687 1.241 4.346 1.00 32.23 H new ATOM 174 N GLY A 15 -15.227 -0.279 4.080 1.00 15.35 N ATOM 175 CA GLY A 15 -13.852 -0.188 3.627 1.00 21.21 C ATOM 176 C GLY A 15 -13.167 -1.540 3.580 1.00 2.41 C ATOM 177 O GLY A 15 -12.523 -1.884 2.589 1.00 53.54 O ATOM 0 H GLY A 15 -15.395 0.090 5.016 1.00 15.35 H new ATOM 0 HA2 GLY A 15 -13.829 0.263 2.635 1.00 21.21 H new ATOM 0 HA3 GLY A 15 -13.297 0.474 4.291 1.00 21.21 H new ATOM 181 N VAL A 16 -13.303 -2.308 4.656 1.00 73.30 N ATOM 182 CA VAL A 16 -12.692 -3.630 4.734 1.00 0.30 C ATOM 183 C VAL A 16 -13.019 -4.460 3.498 1.00 20.42 C ATOM 184 O VAL A 16 -12.134 -5.093 2.913 1.00 25.32 O ATOM 185 CB VAL A 16 -13.159 -4.391 5.989 1.00 42.10 C ATOM 186 CG1 VAL A 16 -12.703 -5.841 5.934 1.00 33.13 C ATOM 187 CG2 VAL A 16 -12.644 -3.709 7.248 1.00 40.15 C ATOM 0 H VAL A 16 -13.831 -2.038 5.486 1.00 73.30 H new ATOM 0 HA VAL A 16 -11.614 -3.478 4.791 1.00 0.30 H new ATOM 0 HB VAL A 16 -14.249 -4.378 6.016 1.00 42.10 H new ATOM 0 HG11 VAL A 16 -13.042 -6.363 6.829 1.00 33.13 H new ATOM 0 HG12 VAL A 16 -13.125 -6.322 5.051 1.00 33.13 H new ATOM 0 HG13 VAL A 16 -11.615 -5.879 5.882 1.00 33.13 H new ATOM 0 HG21 VAL A 16 -12.983 -4.260 8.125 1.00 40.15 H new ATOM 0 HG22 VAL A 16 -11.554 -3.689 7.231 1.00 40.15 H new ATOM 0 HG23 VAL A 16 -13.025 -2.689 7.291 1.00 40.15 H new ATOM 233 N ALA A 20 -10.036 -6.437 1.038 1.00 52.21 N ATOM 234 CA ALA A 20 -10.007 -7.893 0.976 1.00 41.21 C ATOM 235 C ALA A 20 -10.442 -8.393 -0.397 1.00 54.33 C ATOM 236 O ALA A 20 -10.447 -9.596 -0.658 1.00 3.32 O ATOM 237 CB ALA A 20 -10.894 -8.485 2.061 1.00 23.21 C ATOM 0 HA ALA A 20 -8.980 -8.219 1.143 1.00 41.21 H new ATOM 0 HB1 ALA A 20 -10.863 -9.573 2.003 1.00 23.21 H new ATOM 0 HB2 ALA A 20 -10.536 -8.163 3.039 1.00 23.21 H new ATOM 0 HB3 ALA A 20 -11.919 -8.143 1.919 1.00 23.21 H new ATOM 243 N SER A 21 -10.809 -7.461 -1.272 1.00 61.51 N ATOM 244 CA SER A 21 -11.251 -7.808 -2.618 1.00 22.53 C ATOM 245 C SER A 21 -10.060 -7.948 -3.561 1.00 51.25 C ATOM 246 O SER A 21 -9.961 -8.916 -4.317 1.00 12.05 O ATOM 247 CB SER A 21 -12.216 -6.748 -3.150 1.00 13.43 C ATOM 248 OG SER A 21 -13.441 -7.332 -3.558 1.00 51.30 O ATOM 0 H SER A 21 -10.809 -6.461 -1.073 1.00 61.51 H new ATOM 0 HA SER A 21 -11.768 -8.766 -2.569 1.00 22.53 H new ATOM 0 HB2 SER A 21 -12.404 -6.003 -2.377 1.00 13.43 H new ATOM 0 HB3 SER A 21 -11.760 -6.226 -3.992 1.00 13.43 H new ATOM 0 HG SER A 21 -14.041 -6.633 -3.892 1.00 51.30 H new ATOM 254 N LEU A 22 -9.158 -6.974 -3.513 1.00 50.10 N ATOM 255 CA LEU A 22 -7.973 -6.986 -4.363 1.00 65.11 C ATOM 256 C LEU A 22 -6.700 -6.954 -3.523 1.00 63.41 C ATOM 257 O LEU A 22 -5.784 -7.750 -3.734 1.00 21.01 O ATOM 258 CB LEU A 22 -7.995 -5.793 -5.321 1.00 31.44 C ATOM 259 CG LEU A 22 -9.366 -5.404 -5.876 1.00 3.04 C ATOM 260 CD1 LEU A 22 -9.235 -4.252 -6.860 1.00 15.35 C ATOM 261 CD2 LEU A 22 -10.032 -6.601 -6.538 1.00 54.31 C ATOM 0 H LEU A 22 -9.225 -6.166 -2.894 1.00 50.10 H new ATOM 0 HA LEU A 22 -7.982 -7.909 -4.942 1.00 65.11 H new ATOM 0 HB2 LEU A 22 -7.576 -4.930 -4.804 1.00 31.44 H new ATOM 0 HB3 LEU A 22 -7.335 -6.014 -6.160 1.00 31.44 H new ATOM 0 HG LEU A 22 -9.994 -5.077 -5.047 1.00 3.04 H new ATOM 0 HD11 LEU A 22 -10.220 -3.988 -7.245 1.00 15.35 H new ATOM 0 HD12 LEU A 22 -8.800 -3.390 -6.355 1.00 15.35 H new ATOM 0 HD13 LEU A 22 -8.591 -4.551 -7.687 1.00 15.35 H new ATOM 0 HD21 LEU A 22 -11.006 -6.306 -6.927 1.00 54.31 H new ATOM 0 HD22 LEU A 22 -9.407 -6.958 -7.357 1.00 54.31 H new ATOM 0 HD23 LEU A 22 -10.160 -7.398 -5.805 1.00 54.31 H new ATOM 273 N CYS A 23 -6.650 -6.031 -2.569 1.00 22.34 N ATOM 274 CA CYS A 23 -5.491 -5.896 -1.695 1.00 22.14 C ATOM 275 C CYS A 23 -4.758 -7.227 -1.553 1.00 71.21 C ATOM 276 O CYS A 23 -5.332 -8.240 -1.153 1.00 24.51 O ATOM 277 CB CYS A 23 -5.921 -5.389 -0.317 1.00 33.33 C ATOM 278 SG CYS A 23 -6.785 -3.786 -0.351 1.00 11.23 S ATOM 0 H CYS A 23 -7.399 -5.365 -2.381 1.00 22.34 H new ATOM 0 HA CYS A 23 -4.811 -5.173 -2.145 1.00 22.14 H new ATOM 0 HB2 CYS A 23 -6.573 -6.131 0.144 1.00 33.33 H new ATOM 0 HB3 CYS A 23 -5.039 -5.301 0.317 1.00 33.33 H new ATOM 0 HG CYS A 23 -7.110 -3.443 0.860 1.00 11.23 H new ATOM 283 N PRO A 24 -3.460 -7.226 -1.889 1.00 25.21 N ATOM 284 CA PRO A 24 -2.620 -8.425 -1.807 1.00 62.00 C ATOM 285 C PRO A 24 -2.772 -9.149 -0.474 1.00 30.51 C ATOM 286 O PRO A 24 -2.768 -8.522 0.586 1.00 13.11 O ATOM 287 CB PRO A 24 -1.200 -7.874 -1.957 1.00 64.23 C ATOM 288 CG PRO A 24 -1.364 -6.608 -2.724 1.00 43.33 C ATOM 289 CD PRO A 24 -2.711 -6.055 -2.374 1.00 2.41 C ATOM 0 HA PRO A 24 -2.888 -9.163 -2.563 1.00 62.00 H new ATOM 0 HB2 PRO A 24 -0.742 -7.691 -0.985 1.00 64.23 H new ATOM 0 HB3 PRO A 24 -0.556 -8.577 -2.486 1.00 64.23 H new ATOM 0 HG2 PRO A 24 -0.577 -5.898 -2.469 1.00 43.33 H new ATOM 0 HG3 PRO A 24 -1.290 -6.794 -3.795 1.00 43.33 H new ATOM 0 HD2 PRO A 24 -2.639 -5.282 -1.609 1.00 2.41 H new ATOM 0 HD3 PRO A 24 -3.194 -5.602 -3.240 1.00 2.41 H new