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= 0.0458 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0424 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -18.556 2.597 12.734 1.00 23.43 N ATOM 87 CA TRP A 9 -18.757 1.352 12.002 1.00 63.53 C ATOM 88 C TRP A 9 -18.862 1.613 10.503 1.00 21.42 C ATOM 89 O TRP A 9 -18.409 0.808 9.689 1.00 64.33 O ATOM 90 CB TRP A 9 -20.017 0.642 12.498 1.00 32.50 C ATOM 91 CG TRP A 9 -19.769 -0.259 13.670 1.00 13.34 C ATOM 92 CD1 TRP A 9 -20.368 -0.192 14.896 1.00 4.42 C ATOM 93 CD2 TRP A 9 -18.855 -1.359 13.727 1.00 35.45 C ATOM 94 NE1 TRP A 9 -19.881 -1.184 15.712 1.00 63.40 N ATOM 95 CE2 TRP A 9 -18.953 -1.915 15.018 1.00 4.03 C ATOM 96 CE3 TRP A 9 -17.966 -1.931 12.813 1.00 34.25 C ATOM 97 CZ2 TRP A 9 -18.193 -3.012 15.415 1.00 31.32 C ATOM 98 CZ3 TRP A 9 -17.213 -3.020 13.209 1.00 11.00 C ATOM 99 CH2 TRP A 9 -17.331 -3.552 14.500 1.00 4.10 C ATOM 0 HA TRP A 9 -17.894 0.711 12.181 1.00 63.53 H new ATOM 0 HB2 TRP A 9 -20.761 1.389 12.774 1.00 32.50 H new ATOM 0 HB3 TRP A 9 -20.441 0.056 11.682 1.00 32.50 H new ATOM 0 HD1 TRP A 9 -21.115 0.534 15.182 1.00 4.42 H new ATOM 0 HE1 TRP A 9 -20.164 -1.350 16.678 1.00 63.40 H new ATOM 0 HE3 TRP A 9 -17.869 -1.529 11.815 1.00 34.25 H new ATOM 0 HZ2 TRP A 9 -18.281 -3.422 16.410 1.00 31.32 H new ATOM 0 HZ3 TRP A 9 -16.522 -3.469 12.511 1.00 11.00 H new ATOM 0 HH2 TRP A 9 -16.730 -4.405 14.778 1.00 4.10 H new ATOM 110 N THR A 10 -19.463 2.743 10.144 1.00 22.03 N ATOM 111 CA THR A 10 -19.628 3.109 8.743 1.00 11.24 C ATOM 112 C THR A 10 -18.285 3.147 8.023 1.00 74.43 C ATOM 113 O THR A 10 -18.040 2.364 7.104 1.00 32.11 O ATOM 114 CB THR A 10 -20.314 4.481 8.599 1.00 70.25 C ATOM 115 OG1 THR A 10 -21.693 4.381 8.971 1.00 71.34 O ATOM 116 CG2 THR A 10 -20.205 4.992 7.170 1.00 3.31 C ATOM 0 H THR A 10 -19.844 3.421 10.805 1.00 22.03 H new ATOM 0 HA THR A 10 -20.259 2.345 8.288 1.00 11.24 H new ATOM 0 HB THR A 10 -19.810 5.186 9.260 1.00 70.25 H new ATOM 0 HG1 THR A 10 -22.121 5.258 8.878 1.00 71.34 H new ATOM 0 HG21 THR A 10 -20.696 5.962 7.092 1.00 3.31 H new ATOM 0 HG22 THR A 10 -19.154 5.095 6.899 1.00 3.31 H new ATOM 0 HG23 THR A 10 -20.686 4.286 6.493 1.00 3.31 H new ATOM 124 N CYS A 11 -17.418 4.060 8.445 1.00 42.22 N ATOM 125 CA CYS A 11 -16.099 4.200 7.840 1.00 63.11 C ATOM 126 C CYS A 11 -15.350 2.870 7.855 1.00 41.32 C ATOM 127 O CYS A 11 -14.619 2.548 6.918 1.00 23.30 O ATOM 128 CB CYS A 11 -15.286 5.264 8.580 1.00 44.04 C ATOM 129 SG CYS A 11 -16.165 6.842 8.814 1.00 41.11 S ATOM 0 H CYS A 11 -17.605 4.715 9.204 1.00 42.22 H new ATOM 0 HA CYS A 11 -16.233 4.510 6.804 1.00 63.11 H new ATOM 0 HB2 CYS A 11 -14.998 4.873 9.556 1.00 44.04 H new ATOM 0 HB3 CYS A 11 -14.365 5.452 8.028 1.00 44.04 H new ATOM 0 HG CYS A 11 -15.397 7.676 9.451 1.00 41.11 H new ATOM 134 N ILE A 12 -15.538 2.104 8.924 1.00 71.23 N ATOM 135 CA ILE A 12 -14.882 0.809 9.060 1.00 50.32 C ATOM 136 C ILE A 12 -15.324 -0.149 7.959 1.00 65.20 C ATOM 137 O ILE A 12 -14.532 -0.504 7.079 1.00 20.22 O ATOM 138 CB ILE A 12 -15.176 0.170 10.430 1.00 53.32 C ATOM 139 CG1 ILE A 12 -14.455 0.937 11.540 1.00 10.21 C ATOM 140 CG2 ILE A 12 -14.760 -1.293 10.432 1.00 5.13 C ATOM 141 CD1 ILE A 12 -14.614 0.311 12.908 1.00 4.31 C ATOM 0 H ILE A 12 -16.139 2.357 9.708 1.00 71.23 H new ATOM 0 HA ILE A 12 -13.810 0.987 8.974 1.00 50.32 H new ATOM 0 HB ILE A 12 -16.249 0.222 10.616 1.00 53.32 H new ATOM 0 HG12 ILE A 12 -13.394 0.998 11.298 1.00 10.21 H new ATOM 0 HG13 ILE A 12 -14.834 1.958 11.570 1.00 10.21 H new ATOM 0 HG21 ILE A 12 -14.974 -1.731 11.407 1.00 5.13 H new ATOM 0 HG22 ILE A 12 -15.315 -1.830 9.663 1.00 5.13 H new ATOM 0 HG23 ILE A 12 -13.692 -1.368 10.227 1.00 5.13 H new ATOM 0 HD11 ILE A 12 -14.077 0.907 13.646 1.00 4.31 H new ATOM 0 HD12 ILE A 12 -15.671 0.275 13.171 1.00 4.31 H new ATOM 0 HD13 ILE A 12 -14.208 -0.701 12.895 1.00 4.31 H new ATOM 164 N ALA A 14 -17.050 0.132 5.251 1.00 13.24 N ATOM 165 CA ALA A 14 -16.936 0.564 3.864 1.00 43.10 C ATOM 166 C ALA A 14 -15.505 0.415 3.359 1.00 64.41 C ATOM 167 O ALA A 14 -15.275 -0.047 2.242 1.00 73.11 O ATOM 168 CB ALA A 14 -17.400 2.006 3.720 1.00 74.31 C ATOM 0 HA ALA A 14 -17.577 -0.075 3.257 1.00 43.10 H new ATOM 0 HB1 ALA A 14 -17.309 2.315 2.679 1.00 74.31 H new ATOM 0 HB2 ALA A 14 -18.441 2.086 4.033 1.00 74.31 H new ATOM 0 HB3 ALA A 14 -16.783 2.651 4.345 1.00 74.31 H new ATOM 174 N GLY A 15 -14.544 0.809 4.190 1.00 53.24 N ATOM 175 CA GLY A 15 -13.147 0.712 3.808 1.00 34.45 C ATOM 176 C GLY A 15 -12.653 -0.721 3.781 1.00 4.15 C ATOM 177 O GLY A 15 -12.012 -1.146 2.820 1.00 72.31 O ATOM 0 H GLY A 15 -14.708 1.193 5.120 1.00 53.24 H new ATOM 0 HA2 GLY A 15 -13.011 1.159 2.823 1.00 34.45 H new ATOM 0 HA3 GLY A 15 -12.541 1.289 4.507 1.00 34.45 H new ATOM 181 N VAL A 16 -12.948 -1.468 4.841 1.00 51.43 N ATOM 182 CA VAL A 16 -12.528 -2.861 4.935 1.00 14.32 C ATOM 183 C VAL A 16 -12.902 -3.634 3.676 1.00 53.14 C ATOM 184 O VAL A 16 -12.083 -4.381 3.130 1.00 74.13 O ATOM 185 CB VAL A 16 -13.159 -3.555 6.157 1.00 60.32 C ATOM 186 CG1 VAL A 16 -12.908 -5.055 6.107 1.00 13.31 C ATOM 187 CG2 VAL A 16 -12.617 -2.958 7.447 1.00 75.31 C ATOM 0 H VAL A 16 -13.476 -1.131 5.646 1.00 51.43 H new ATOM 0 HA VAL A 16 -11.444 -2.858 5.047 1.00 14.32 H new ATOM 0 HB VAL A 16 -14.236 -3.390 6.132 1.00 60.32 H new ATOM 0 HG11 VAL A 16 -13.361 -5.529 6.978 1.00 13.31 H new ATOM 0 HG12 VAL A 16 -13.349 -5.468 5.199 1.00 13.31 H new ATOM 0 HG13 VAL A 16 -11.835 -5.245 6.108 1.00 13.31 H new ATOM 0 HG21 VAL A 16 -13.073 -3.460 8.300 1.00 75.31 H new ATOM 0 HG22 VAL A 16 -11.536 -3.091 7.483 1.00 75.31 H new ATOM 0 HG23 VAL A 16 -12.853 -1.894 7.483 1.00 75.31 H new ATOM 233 N ALA A 20 -10.096 -5.994 1.351 1.00 63.32 N ATOM 234 CA ALA A 20 -10.264 -7.440 1.276 1.00 35.20 C ATOM 235 C ALA A 20 -10.699 -7.871 -0.121 1.00 15.43 C ATOM 236 O ALA A 20 -10.860 -9.061 -0.392 1.00 44.52 O ATOM 237 CB ALA A 20 -11.275 -7.908 2.313 1.00 2.11 C ATOM 0 HA ALA A 20 -9.301 -7.904 1.487 1.00 35.20 H new ATOM 0 HB1 ALA A 20 -11.391 -8.990 2.246 1.00 2.11 H new ATOM 0 HB2 ALA A 20 -10.923 -7.642 3.310 1.00 2.11 H new ATOM 0 HB3 ALA A 20 -12.236 -7.428 2.127 1.00 2.11 H new ATOM 243 N SER A 21 -10.890 -6.895 -1.003 1.00 42.01 N ATOM 244 CA SER A 21 -11.311 -7.173 -2.371 1.00 60.12 C ATOM 245 C SER A 21 -10.108 -7.472 -3.260 1.00 25.41 C ATOM 246 O SER A 21 -10.108 -8.442 -4.020 1.00 3.03 O ATOM 247 CB SER A 21 -12.095 -5.987 -2.937 1.00 62.31 C ATOM 248 OG SER A 21 -13.370 -6.394 -3.401 1.00 74.13 O ATOM 0 H SER A 21 -10.760 -5.905 -0.795 1.00 42.01 H new ATOM 0 HA SER A 21 -11.956 -8.052 -2.355 1.00 60.12 H new ATOM 0 HB2 SER A 21 -12.211 -5.223 -2.168 1.00 62.31 H new ATOM 0 HB3 SER A 21 -11.535 -5.533 -3.755 1.00 62.31 H new ATOM 0 HG SER A 21 -13.852 -5.618 -3.756 1.00 74.13 H new ATOM 254 N LEU A 22 -9.083 -6.633 -3.159 1.00 63.13 N ATOM 255 CA LEU A 22 -7.871 -6.806 -3.953 1.00 73.23 C ATOM 256 C LEU A 22 -6.647 -6.952 -3.055 1.00 34.33 C ATOM 257 O LEU A 22 -5.839 -7.864 -3.232 1.00 44.44 O ATOM 258 CB LEU A 22 -7.684 -5.619 -4.900 1.00 33.21 C ATOM 259 CG LEU A 22 -8.960 -5.045 -5.517 1.00 33.22 C ATOM 260 CD1 LEU A 22 -8.627 -3.918 -6.482 1.00 65.51 C ATOM 261 CD2 LEU A 22 -9.750 -6.138 -6.222 1.00 60.14 C ATOM 0 H LEU A 22 -9.067 -5.826 -2.535 1.00 63.13 H new ATOM 0 HA LEU A 22 -7.979 -7.718 -4.540 1.00 73.23 H new ATOM 0 HB2 LEU A 22 -7.177 -4.822 -4.356 1.00 33.21 H new ATOM 0 HB3 LEU A 22 -7.020 -5.926 -5.708 1.00 33.21 H new ATOM 0 HG LEU A 22 -9.577 -4.638 -4.716 1.00 33.22 H new ATOM 0 HD11 LEU A 22 -9.548 -3.522 -6.911 1.00 65.51 H new ATOM 0 HD12 LEU A 22 -8.105 -3.124 -5.948 1.00 65.51 H new ATOM 0 HD13 LEU A 22 -7.989 -4.299 -7.280 1.00 65.51 H new ATOM 0 HD21 LEU A 22 -10.655 -5.711 -6.655 1.00 60.14 H new ATOM 0 HD22 LEU A 22 -9.140 -6.575 -7.013 1.00 60.14 H new ATOM 0 HD23 LEU A 22 -10.022 -6.912 -5.504 1.00 60.14 H new ATOM 273 N CYS A 23 -6.519 -6.050 -2.088 1.00 3.12 N ATOM 274 CA CYS A 23 -5.395 -6.078 -1.159 1.00 71.24 C ATOM 275 C CYS A 23 -4.856 -7.497 -1.000 1.00 75.14 C ATOM 276 O CYS A 23 -5.583 -8.428 -0.652 1.00 23.13 O ATOM 277 CB CYS A 23 -5.818 -5.526 0.203 1.00 34.02 C ATOM 278 SG CYS A 23 -6.445 -3.816 0.151 1.00 70.34 S ATOM 0 H CYS A 23 -7.180 -5.290 -1.927 1.00 3.12 H new ATOM 0 HA CYS A 23 -4.603 -5.451 -1.567 1.00 71.24 H new ATOM 0 HB2 CYS A 23 -6.590 -6.172 0.621 1.00 34.02 H new ATOM 0 HB3 CYS A 23 -4.965 -5.568 0.881 1.00 34.02 H new ATOM 0 HG CYS A 23 -6.779 -3.440 1.350 1.00 70.34 H new ATOM 283 N PRO A 24 -3.552 -7.667 -1.262 1.00 21.42 N ATOM 284 CA PRO A 24 -2.886 -8.969 -1.154 1.00 13.01 C ATOM 285 C PRO A 24 -3.212 -9.680 0.155 1.00 0.12 C ATOM 286 O PRO A 24 -3.170 -9.074 1.227 1.00 54.43 O ATOM 287 CB PRO A 24 -1.399 -8.613 -1.213 1.00 42.32 C ATOM 288 CG PRO A 24 -1.347 -7.328 -1.965 1.00 42.24 C ATOM 289 CD PRO A 24 -2.626 -6.602 -1.682 1.00 72.22 C ATOM 0 HA PRO A 24 -3.205 -9.656 -1.938 1.00 13.01 H new ATOM 0 HB2 PRO A 24 -0.978 -8.504 -0.214 1.00 42.32 H new ATOM 0 HB3 PRO A 24 -0.825 -9.391 -1.718 1.00 42.32 H new ATOM 0 HG2 PRO A 24 -0.489 -6.733 -1.653 1.00 42.24 H new ATOM 0 HG3 PRO A 24 -1.236 -7.511 -3.034 1.00 42.24 H new ATOM 0 HD2 PRO A 24 -2.496 -5.854 -0.900 1.00 72.22 H new ATOM 0 HD3 PRO A 24 -2.993 -6.079 -2.565 1.00 72.22 H new