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= 0.0329 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= 0.0586 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.561 1.989 14.298 1.00 51.14 N ATOM 87 CA TRP A 9 -16.070 0.806 13.613 1.00 13.01 C ATOM 88 C TRP A 9 -16.380 1.114 12.152 1.00 31.52 C ATOM 89 O TRP A 9 -16.136 0.291 11.268 1.00 0.44 O ATOM 90 CB TRP A 9 -17.326 0.286 14.315 1.00 1.21 C ATOM 91 CG TRP A 9 -17.038 -0.399 15.617 1.00 71.14 C ATOM 92 CD1 TRP A 9 -17.366 0.044 16.866 1.00 31.22 C ATOM 93 CD2 TRP A 9 -16.362 -1.648 15.796 1.00 31.32 C ATOM 94 NE1 TRP A 9 -16.935 -0.855 17.812 1.00 43.02 N ATOM 95 CE2 TRP A 9 -16.317 -1.902 17.181 1.00 24.10 C ATOM 96 CE3 TRP A 9 -15.793 -2.578 14.922 1.00 22.21 C ATOM 97 CZ2 TRP A 9 -15.723 -3.046 17.709 1.00 53.22 C ATOM 98 CZ3 TRP A 9 -15.204 -3.713 15.448 1.00 51.45 C ATOM 99 CH2 TRP A 9 -15.174 -3.939 16.830 1.00 64.10 C ATOM 0 HA TRP A 9 -15.298 0.037 13.647 1.00 13.01 H new ATOM 0 HB2 TRP A 9 -18.005 1.120 14.494 1.00 1.21 H new ATOM 0 HB3 TRP A 9 -17.842 -0.409 13.653 1.00 1.21 H new ATOM 0 HD1 TRP A 9 -17.887 0.965 17.079 1.00 31.22 H new ATOM 0 HE1 TRP A 9 -17.056 -0.758 18.820 1.00 43.02 H new ATOM 0 HE3 TRP A 9 -15.813 -2.413 13.855 1.00 22.21 H new ATOM 0 HZ2 TRP A 9 -15.697 -3.222 18.774 1.00 53.22 H new ATOM 0 HZ3 TRP A 9 -14.759 -4.438 14.782 1.00 51.45 H new ATOM 0 HH2 TRP A 9 -14.708 -4.836 17.209 1.00 64.10 H new ATOM 110 N THR A 10 -16.919 2.303 11.904 1.00 75.04 N ATOM 111 CA THR A 10 -17.263 2.718 10.550 1.00 54.24 C ATOM 112 C THR A 10 -16.036 2.718 9.646 1.00 62.12 C ATOM 113 O THR A 10 -16.013 2.049 8.612 1.00 33.02 O ATOM 114 CB THR A 10 -17.896 4.123 10.536 1.00 32.44 C ATOM 115 OG1 THR A 10 -18.648 4.332 11.737 1.00 52.43 O ATOM 116 CG2 THR A 10 -18.803 4.296 9.327 1.00 3.31 C ATOM 0 H THR A 10 -17.127 2.996 12.623 1.00 75.04 H new ATOM 0 HA THR A 10 -17.988 1.997 10.174 1.00 54.24 H new ATOM 0 HB THR A 10 -17.094 4.859 10.476 1.00 32.44 H new ATOM 0 HG1 THR A 10 -19.046 5.227 11.722 1.00 52.43 H new ATOM 0 HG21 THR A 10 -19.238 5.295 9.339 1.00 3.31 H new ATOM 0 HG22 THR A 10 -18.222 4.164 8.414 1.00 3.31 H new ATOM 0 HG23 THR A 10 -19.600 3.553 9.360 1.00 3.31 H new ATOM 124 N CYS A 11 -15.015 3.471 10.042 1.00 53.24 N ATOM 125 CA CYS A 11 -13.783 3.558 9.268 1.00 41.13 C ATOM 126 C CYS A 11 -13.206 2.170 9.005 1.00 33.24 C ATOM 127 O CYS A 11 -12.661 1.906 7.933 1.00 20.55 O ATOM 128 CB CYS A 11 -12.754 4.419 10.003 1.00 41.22 C ATOM 129 SG CYS A 11 -13.228 6.171 10.163 1.00 75.31 S ATOM 0 H CYS A 11 -15.017 4.030 10.895 1.00 53.24 H new ATOM 0 HA CYS A 11 -14.018 4.022 8.310 1.00 41.13 H new ATOM 0 HB2 CYS A 11 -12.594 4.005 10.998 1.00 41.22 H new ATOM 0 HB3 CYS A 11 -11.802 4.358 9.476 1.00 41.22 H new ATOM 0 HG CYS A 11 -12.296 6.816 10.800 1.00 75.31 H new ATOM 134 N ILE A 12 -13.331 1.288 9.991 1.00 32.41 N ATOM 135 CA ILE A 12 -12.824 -0.073 9.866 1.00 31.34 C ATOM 136 C ILE A 12 -13.531 -0.823 8.742 1.00 13.43 C ATOM 137 O ILE A 12 -12.938 -1.084 7.690 1.00 14.02 O ATOM 138 CB ILE A 12 -12.995 -0.860 11.179 1.00 23.13 C ATOM 139 CG1 ILE A 12 -11.879 -0.501 12.163 1.00 31.11 C ATOM 140 CG2 ILE A 12 -13.003 -2.356 10.903 1.00 74.10 C ATOM 141 CD1 ILE A 12 -12.270 -0.684 13.613 1.00 52.31 C ATOM 0 H ILE A 12 -13.779 1.491 10.885 1.00 32.41 H new ATOM 0 HA ILE A 12 -11.762 0.007 9.634 1.00 31.34 H new ATOM 0 HB ILE A 12 -13.951 -0.588 11.627 1.00 23.13 H new ATOM 0 HG12 ILE A 12 -11.006 -1.117 11.950 1.00 31.11 H new ATOM 0 HG13 ILE A 12 -11.584 0.536 12.003 1.00 31.11 H new ATOM 0 HG21 ILE A 12 -13.125 -2.898 11.841 1.00 74.10 H new ATOM 0 HG22 ILE A 12 -13.829 -2.598 10.234 1.00 74.10 H new ATOM 0 HG23 ILE A 12 -12.061 -2.645 10.436 1.00 74.10 H new ATOM 0 HD11 ILE A 12 -11.431 -0.411 14.253 1.00 52.31 H new ATOM 0 HD12 ILE A 12 -13.124 -0.047 13.843 1.00 52.31 H new ATOM 0 HD13 ILE A 12 -12.537 -1.726 13.789 1.00 52.31 H new ATOM 164 N ALA A 14 -15.574 -0.053 6.427 1.00 64.03 N ATOM 165 CA ALA A 14 -15.618 0.555 5.103 1.00 62.13 C ATOM 166 C ALA A 14 -14.308 0.335 4.353 1.00 20.35 C ATOM 167 O ALA A 14 -14.307 -0.003 3.170 1.00 13.34 O ATOM 168 CB ALA A 14 -15.921 2.042 5.214 1.00 23.24 C ATOM 0 HA ALA A 14 -16.416 0.074 4.537 1.00 62.13 H new ATOM 0 HB1 ALA A 14 -15.951 2.483 4.217 1.00 23.24 H new ATOM 0 HB2 ALA A 14 -16.886 2.181 5.701 1.00 23.24 H new ATOM 0 HB3 ALA A 14 -15.144 2.529 5.803 1.00 23.24 H new ATOM 174 N GLY A 15 -13.193 0.529 5.051 1.00 64.12 N ATOM 175 CA GLY A 15 -11.891 0.348 4.434 1.00 33.34 C ATOM 176 C GLY A 15 -11.581 -1.109 4.153 1.00 51.05 C ATOM 177 O GLY A 15 -11.153 -1.459 3.052 1.00 14.44 O ATOM 0 H GLY A 15 -13.168 0.808 6.032 1.00 64.12 H new ATOM 0 HA2 GLY A 15 -11.853 0.911 3.501 1.00 33.34 H new ATOM 0 HA3 GLY A 15 -11.122 0.761 5.087 1.00 33.34 H new ATOM 181 N VAL A 16 -11.795 -1.962 5.149 1.00 14.24 N ATOM 182 CA VAL A 16 -11.535 -3.389 5.004 1.00 73.02 C ATOM 183 C VAL A 16 -12.184 -3.939 3.739 1.00 64.45 C ATOM 184 O VAL A 16 -11.549 -4.676 2.976 1.00 72.20 O ATOM 185 CB VAL A 16 -12.053 -4.181 6.219 1.00 14.21 C ATOM 186 CG1 VAL A 16 -11.985 -5.676 5.951 1.00 65.50 C ATOM 187 CG2 VAL A 16 -11.263 -3.818 7.467 1.00 13.43 C ATOM 0 H VAL A 16 -12.148 -1.689 6.066 1.00 14.24 H new ATOM 0 HA VAL A 16 -10.454 -3.508 4.937 1.00 73.02 H new ATOM 0 HB VAL A 16 -13.096 -3.914 6.387 1.00 14.21 H new ATOM 0 HG11 VAL A 16 -12.355 -6.219 6.821 1.00 65.50 H new ATOM 0 HG12 VAL A 16 -12.599 -5.918 5.084 1.00 65.50 H new ATOM 0 HG13 VAL A 16 -10.952 -5.964 5.756 1.00 65.50 H new ATOM 0 HG21 VAL A 16 -11.642 -4.387 8.316 1.00 13.43 H new ATOM 0 HG22 VAL A 16 -10.210 -4.055 7.313 1.00 13.43 H new ATOM 0 HG23 VAL A 16 -11.370 -2.752 7.668 1.00 13.43 H new ATOM 233 N ALA A 20 -9.997 -6.121 0.679 1.00 62.12 N ATOM 234 CA ALA A 20 -10.320 -7.524 0.450 1.00 42.25 C ATOM 235 C ALA A 20 -10.922 -7.729 -0.936 1.00 63.15 C ATOM 236 O ALA A 20 -11.214 -8.856 -1.336 1.00 33.12 O ATOM 237 CB ALA A 20 -11.275 -8.028 1.522 1.00 42.54 C ATOM 0 HA ALA A 20 -9.395 -8.098 0.505 1.00 42.25 H new ATOM 0 HB1 ALA A 20 -11.507 -9.077 1.338 1.00 42.54 H new ATOM 0 HB2 ALA A 20 -10.809 -7.926 2.502 1.00 42.54 H new ATOM 0 HB3 ALA A 20 -12.194 -7.443 1.495 1.00 42.54 H new ATOM 243 N SER A 21 -11.105 -6.633 -1.665 1.00 43.25 N ATOM 244 CA SER A 21 -11.676 -6.693 -3.006 1.00 13.43 C ATOM 245 C SER A 21 -10.598 -6.991 -4.043 1.00 52.53 C ATOM 246 O SER A 21 -10.763 -7.866 -4.894 1.00 33.23 O ATOM 247 CB SER A 21 -12.375 -5.375 -3.344 1.00 55.41 C ATOM 248 OG SER A 21 -13.162 -4.920 -2.256 1.00 62.41 O ATOM 0 H SER A 21 -10.866 -5.693 -1.350 1.00 43.25 H new ATOM 0 HA SER A 21 -12.408 -7.500 -3.027 1.00 13.43 H new ATOM 0 HB2 SER A 21 -11.631 -4.620 -3.599 1.00 55.41 H new ATOM 0 HB3 SER A 21 -13.006 -5.510 -4.222 1.00 55.41 H new ATOM 0 HG SER A 21 -13.597 -4.075 -2.497 1.00 62.41 H new ATOM 254 N LEU A 22 -9.494 -6.256 -3.967 1.00 41.02 N ATOM 255 CA LEU A 22 -8.387 -6.440 -4.899 1.00 62.12 C ATOM 256 C LEU A 22 -7.102 -6.793 -4.156 1.00 74.20 C ATOM 257 O LEU A 22 -6.411 -7.749 -4.509 1.00 31.22 O ATOM 258 CB LEU A 22 -8.177 -5.173 -5.729 1.00 51.44 C ATOM 259 CG LEU A 22 -9.445 -4.430 -6.153 1.00 30.11 C ATOM 260 CD1 LEU A 22 -9.116 -3.349 -7.171 1.00 21.41 C ATOM 261 CD2 LEU A 22 -10.469 -5.403 -6.718 1.00 34.43 C ATOM 0 H LEU A 22 -9.342 -5.527 -3.270 1.00 41.02 H new ATOM 0 HA LEU A 22 -8.639 -7.266 -5.565 1.00 62.12 H new ATOM 0 HB2 LEU A 22 -7.552 -4.487 -5.157 1.00 51.44 H new ATOM 0 HB3 LEU A 22 -7.619 -5.439 -6.627 1.00 51.44 H new ATOM 0 HG LEU A 22 -9.874 -3.952 -5.272 1.00 30.11 H new ATOM 0 HD11 LEU A 22 -10.031 -2.831 -7.461 1.00 21.41 H new ATOM 0 HD12 LEU A 22 -8.419 -2.636 -6.732 1.00 21.41 H new ATOM 0 HD13 LEU A 22 -8.662 -3.804 -8.051 1.00 21.41 H new ATOM 0 HD21 LEU A 22 -11.365 -4.857 -7.014 1.00 34.43 H new ATOM 0 HD22 LEU A 22 -10.049 -5.910 -7.587 1.00 34.43 H new ATOM 0 HD23 LEU A 22 -10.728 -6.140 -5.958 1.00 34.43 H new ATOM 273 N CYS A 23 -6.790 -6.017 -3.124 1.00 44.20 N ATOM 274 CA CYS A 23 -5.590 -6.248 -2.329 1.00 4.41 C ATOM 275 C CYS A 23 -5.195 -7.722 -2.354 1.00 54.43 C ATOM 276 O CYS A 23 -5.951 -8.599 -1.936 1.00 24.23 O ATOM 277 CB CYS A 23 -5.814 -5.793 -0.885 1.00 63.14 C ATOM 278 SG CYS A 23 -6.306 -4.047 -0.724 1.00 1.43 S ATOM 0 H CYS A 23 -7.352 -5.222 -2.818 1.00 44.20 H new ATOM 0 HA CYS A 23 -4.778 -5.666 -2.765 1.00 4.41 H new ATOM 0 HB2 CYS A 23 -6.583 -6.419 -0.433 1.00 63.14 H new ATOM 0 HB3 CYS A 23 -4.897 -5.955 -0.318 1.00 63.14 H new ATOM 0 HG CYS A 23 -6.474 -3.758 0.532 1.00 1.43 H new ATOM 283 N PRO A 24 -3.984 -8.001 -2.857 1.00 23.30 N ATOM 284 CA PRO A 24 -3.461 -9.368 -2.948 1.00 41.25 C ATOM 285 C PRO A 24 -3.633 -10.143 -1.646 1.00 42.35 C ATOM 286 O PRO A 24 -3.454 -9.592 -0.559 1.00 44.12 O ATOM 287 CB PRO A 24 -1.976 -9.160 -3.255 1.00 3.53 C ATOM 288 CG PRO A 24 -1.910 -7.831 -3.927 1.00 30.55 C ATOM 289 CD PRO A 24 -3.031 -7.005 -3.374 1.00 64.22 C ATOM 0 HA PRO A 24 -3.987 -9.956 -3.700 1.00 41.25 H new ATOM 0 HB2 PRO A 24 -1.378 -9.173 -2.344 1.00 3.53 H new ATOM 0 HB3 PRO A 24 -1.591 -9.949 -3.900 1.00 3.53 H new ATOM 0 HG2 PRO A 24 -0.949 -7.352 -3.740 1.00 30.55 H new ATOM 0 HG3 PRO A 24 -2.007 -7.940 -5.007 1.00 30.55 H new ATOM 0 HD2 PRO A 24 -2.684 -6.337 -2.585 1.00 64.22 H new ATOM 0 HD3 PRO A 24 -3.484 -6.380 -4.144 1.00 64.22 H new