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= 0.0526 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.380 1.187 14.581 1.00 30.20 N ATOM 87 CA TRP A 9 -15.746 -0.103 14.007 1.00 23.44 C ATOM 88 C TRP A 9 -16.223 0.056 12.568 1.00 0.32 C ATOM 89 O TRP A 9 -15.795 -0.677 11.676 1.00 0.20 O ATOM 90 CB TRP A 9 -16.837 -0.768 14.849 1.00 44.12 C ATOM 91 CG TRP A 9 -16.308 -1.455 16.071 1.00 20.14 C ATOM 92 CD1 TRP A 9 -16.455 -1.050 17.367 1.00 4.23 C ATOM 93 CD2 TRP A 9 -15.547 -2.667 16.112 1.00 44.14 C ATOM 94 NE1 TRP A 9 -15.830 -1.937 18.211 1.00 51.23 N ATOM 95 CE2 TRP A 9 -15.266 -2.938 17.465 1.00 34.12 C ATOM 96 CE3 TRP A 9 -15.076 -3.550 15.136 1.00 32.34 C ATOM 97 CZ2 TRP A 9 -14.536 -4.054 17.865 1.00 73.33 C ATOM 98 CZ3 TRP A 9 -14.351 -4.658 15.535 1.00 55.54 C ATOM 99 CH2 TRP A 9 -14.088 -4.902 16.889 1.00 62.31 C ATOM 0 HA TRP A 9 -14.859 -0.737 14.007 1.00 23.44 H new ATOM 0 HB2 TRP A 9 -17.563 -0.014 15.151 1.00 44.12 H new ATOM 0 HB3 TRP A 9 -17.369 -1.494 14.234 1.00 44.12 H new ATOM 0 HD1 TRP A 9 -16.984 -0.163 17.682 1.00 4.23 H new ATOM 0 HE1 TRP A 9 -15.792 -1.862 19.228 1.00 51.23 H new ATOM 0 HE3 TRP A 9 -15.275 -3.370 14.090 1.00 32.34 H new ATOM 0 HZ2 TRP A 9 -14.331 -4.244 18.908 1.00 73.33 H new ATOM 0 HZ3 TRP A 9 -13.981 -5.347 14.790 1.00 55.54 H new ATOM 0 HH2 TRP A 9 -13.520 -5.777 17.168 1.00 62.31 H new ATOM 110 N THR A 10 -17.112 1.020 12.347 1.00 34.54 N ATOM 111 CA THR A 10 -17.648 1.275 11.016 1.00 33.53 C ATOM 112 C THR A 10 -16.529 1.440 9.995 1.00 24.32 C ATOM 113 O THR A 10 -16.486 0.736 8.986 1.00 71.42 O ATOM 114 CB THR A 10 -18.533 2.535 10.999 1.00 14.01 C ATOM 115 OG1 THR A 10 -19.577 2.414 11.972 1.00 74.14 O ATOM 116 CG2 THR A 10 -19.140 2.752 9.621 1.00 61.51 C ATOM 0 H THR A 10 -17.476 1.637 13.073 1.00 34.54 H new ATOM 0 HA THR A 10 -18.255 0.410 10.749 1.00 33.53 H new ATOM 0 HB THR A 10 -17.908 3.394 11.242 1.00 14.01 H new ATOM 0 HG1 THR A 10 -20.134 3.220 11.956 1.00 74.14 H new ATOM 0 HG21 THR A 10 -19.761 3.648 9.634 1.00 61.51 H new ATOM 0 HG22 THR A 10 -18.343 2.873 8.887 1.00 61.51 H new ATOM 0 HG23 THR A 10 -19.752 1.890 9.353 1.00 61.51 H new ATOM 124 N CYS A 11 -15.622 2.374 10.264 1.00 73.43 N ATOM 125 CA CYS A 11 -14.501 2.632 9.368 1.00 30.34 C ATOM 126 C CYS A 11 -13.714 1.352 9.099 1.00 13.12 C ATOM 127 O CYS A 11 -13.240 1.126 7.985 1.00 33.35 O ATOM 128 CB CYS A 11 -13.578 3.695 9.967 1.00 63.32 C ATOM 129 SG CYS A 11 -14.321 5.355 10.065 1.00 21.13 S ATOM 0 H CYS A 11 -15.642 2.965 11.095 1.00 73.43 H new ATOM 0 HA CYS A 11 -14.900 2.998 8.422 1.00 30.34 H new ATOM 0 HB2 CYS A 11 -13.282 3.381 10.968 1.00 63.32 H new ATOM 0 HB3 CYS A 11 -12.669 3.750 9.368 1.00 63.32 H new ATOM 0 HG CYS A 11 -13.465 6.183 10.587 1.00 21.13 H new ATOM 134 N ILE A 12 -13.580 0.520 10.126 1.00 33.40 N ATOM 135 CA ILE A 12 -12.853 -0.737 10.000 1.00 62.20 C ATOM 136 C ILE A 12 -13.523 -1.662 8.990 1.00 55.44 C ATOM 137 O ILE A 12 -13.002 -1.875 7.890 1.00 74.42 O ATOM 138 CB ILE A 12 -12.747 -1.465 11.353 1.00 11.33 C ATOM 139 CG1 ILE A 12 -11.818 -0.699 12.298 1.00 53.34 C ATOM 140 CG2 ILE A 12 -12.250 -2.888 11.152 1.00 63.31 C ATOM 141 CD1 ILE A 12 -11.554 -1.419 13.601 1.00 22.21 C ATOM 0 H ILE A 12 -13.965 0.694 11.054 1.00 33.40 H new ATOM 0 HA ILE A 12 -11.851 -0.487 9.651 1.00 62.20 H new ATOM 0 HB ILE A 12 -13.738 -1.508 11.804 1.00 11.33 H new ATOM 0 HG12 ILE A 12 -10.869 -0.518 11.794 1.00 53.34 H new ATOM 0 HG13 ILE A 12 -12.256 0.276 12.513 1.00 53.34 H new ATOM 0 HG21 ILE A 12 -12.181 -3.389 12.118 1.00 63.31 H new ATOM 0 HG22 ILE A 12 -12.946 -3.429 10.512 1.00 63.31 H new ATOM 0 HG23 ILE A 12 -11.266 -2.867 10.683 1.00 63.31 H new ATOM 0 HD11 ILE A 12 -10.888 -0.818 14.220 1.00 22.21 H new ATOM 0 HD12 ILE A 12 -12.496 -1.576 14.127 1.00 22.21 H new ATOM 0 HD13 ILE A 12 -11.087 -2.383 13.396 1.00 22.21 H new ATOM 164 N ALA A 14 -15.891 -1.404 6.873 1.00 60.14 N ATOM 165 CA ALA A 14 -16.167 -0.896 5.534 1.00 24.34 C ATOM 166 C ALA A 14 -14.914 -0.929 4.666 1.00 44.11 C ATOM 167 O ALA A 14 -14.960 -1.341 3.508 1.00 42.44 O ATOM 168 CB ALA A 14 -16.722 0.518 5.611 1.00 43.34 C ATOM 0 HA ALA A 14 -16.913 -1.543 5.073 1.00 24.34 H new ATOM 0 HB1 ALA A 14 -16.924 0.885 4.605 1.00 43.34 H new ATOM 0 HB2 ALA A 14 -17.647 0.515 6.188 1.00 43.34 H new ATOM 0 HB3 ALA A 14 -15.994 1.169 6.095 1.00 43.34 H new ATOM 174 N GLY A 15 -13.794 -0.491 5.234 1.00 42.03 N ATOM 175 CA GLY A 15 -12.544 -0.478 4.496 1.00 11.22 C ATOM 176 C GLY A 15 -12.001 -1.871 4.251 1.00 23.51 C ATOM 177 O GLY A 15 -11.619 -2.209 3.130 1.00 35.03 O ATOM 0 H GLY A 15 -13.730 -0.145 6.191 1.00 42.03 H new ATOM 0 HA2 GLY A 15 -12.695 0.023 3.540 1.00 11.22 H new ATOM 0 HA3 GLY A 15 -11.806 0.104 5.048 1.00 11.22 H new ATOM 181 N VAL A 16 -11.963 -2.684 5.303 1.00 51.32 N ATOM 182 CA VAL A 16 -11.462 -4.049 5.197 1.00 43.30 C ATOM 183 C VAL A 16 -12.107 -4.782 4.026 1.00 3.13 C ATOM 184 O VAL A 16 -11.417 -5.433 3.235 1.00 63.32 O ATOM 185 CB VAL A 16 -11.720 -4.843 6.491 1.00 25.20 C ATOM 186 CG1 VAL A 16 -11.408 -6.318 6.284 1.00 43.53 C ATOM 187 CG2 VAL A 16 -10.900 -4.273 7.638 1.00 2.44 C ATOM 0 H VAL A 16 -12.273 -2.420 6.238 1.00 51.32 H new ATOM 0 HA VAL A 16 -10.387 -3.980 5.030 1.00 43.30 H new ATOM 0 HB VAL A 16 -12.775 -4.752 6.748 1.00 25.20 H new ATOM 0 HG11 VAL A 16 -11.596 -6.863 7.209 1.00 43.53 H new ATOM 0 HG12 VAL A 16 -12.043 -6.717 5.492 1.00 43.53 H new ATOM 0 HG13 VAL A 16 -10.361 -6.432 6.002 1.00 43.53 H new ATOM 0 HG21 VAL A 16 -11.095 -4.846 8.544 1.00 2.44 H new ATOM 0 HG22 VAL A 16 -9.840 -4.332 7.392 1.00 2.44 H new ATOM 0 HG23 VAL A 16 -11.177 -3.231 7.801 1.00 2.44 H new ATOM 233 N ALA A 20 -9.831 -6.738 0.884 1.00 63.51 N ATOM 234 CA ALA A 20 -9.911 -8.188 0.752 1.00 4.12 C ATOM 235 C ALA A 20 -10.599 -8.584 -0.550 1.00 12.25 C ATOM 236 O ALA A 20 -10.723 -9.768 -0.862 1.00 44.14 O ATOM 237 CB ALA A 20 -10.645 -8.786 1.943 1.00 24.40 C ATOM 0 HA ALA A 20 -8.895 -8.583 0.729 1.00 4.12 H new ATOM 0 HB1 ALA A 20 -10.698 -9.869 1.832 1.00 24.40 H new ATOM 0 HB2 ALA A 20 -10.110 -8.541 2.861 1.00 24.40 H new ATOM 0 HB3 ALA A 20 -11.654 -8.377 1.991 1.00 24.40 H new ATOM 243 N SER A 21 -11.047 -7.585 -1.304 1.00 62.43 N ATOM 244 CA SER A 21 -11.727 -7.830 -2.570 1.00 74.15 C ATOM 245 C SER A 21 -10.721 -7.995 -3.705 1.00 41.12 C ATOM 246 O SER A 21 -10.808 -8.934 -4.497 1.00 35.40 O ATOM 247 CB SER A 21 -12.687 -6.682 -2.888 1.00 14.01 C ATOM 248 OG SER A 21 -13.428 -6.304 -1.740 1.00 61.42 O ATOM 0 H SER A 21 -10.951 -6.599 -1.060 1.00 62.43 H new ATOM 0 HA SER A 21 -12.296 -8.755 -2.475 1.00 74.15 H new ATOM 0 HB2 SER A 21 -12.124 -5.826 -3.260 1.00 14.01 H new ATOM 0 HB3 SER A 21 -13.370 -6.984 -3.682 1.00 14.01 H new ATOM 0 HG SER A 21 -14.033 -5.568 -1.969 1.00 61.42 H new ATOM 254 N LEU A 22 -9.765 -7.075 -3.778 1.00 33.11 N ATOM 255 CA LEU A 22 -8.741 -7.117 -4.815 1.00 44.34 C ATOM 256 C LEU A 22 -7.346 -7.175 -4.201 1.00 63.41 C ATOM 257 O LEU A 22 -6.523 -8.010 -4.580 1.00 52.21 O ATOM 258 CB LEU A 22 -8.858 -5.893 -5.726 1.00 13.04 C ATOM 259 CG LEU A 22 -10.280 -5.433 -6.051 1.00 2.42 C ATOM 260 CD1 LEU A 22 -10.263 -4.391 -7.159 1.00 12.03 C ATOM 261 CD2 LEU A 22 -11.148 -6.619 -6.444 1.00 43.05 C ATOM 0 H LEU A 22 -9.678 -6.291 -3.131 1.00 33.11 H new ATOM 0 HA LEU A 22 -8.896 -8.019 -5.407 1.00 44.34 H new ATOM 0 HB2 LEU A 22 -8.327 -5.064 -5.258 1.00 13.04 H new ATOM 0 HB3 LEU A 22 -8.345 -6.111 -6.663 1.00 13.04 H new ATOM 0 HG LEU A 22 -10.707 -4.977 -5.158 1.00 2.42 H new ATOM 0 HD11 LEU A 22 -11.283 -4.075 -7.377 1.00 12.03 H new ATOM 0 HD12 LEU A 22 -9.677 -3.529 -6.839 1.00 12.03 H new ATOM 0 HD13 LEU A 22 -9.817 -4.821 -8.056 1.00 12.03 H new ATOM 0 HD21 LEU A 22 -12.156 -6.273 -6.672 1.00 43.05 H new ATOM 0 HD22 LEU A 22 -10.724 -7.105 -7.323 1.00 43.05 H new ATOM 0 HD23 LEU A 22 -11.187 -7.331 -5.619 1.00 43.05 H new ATOM 273 N CYS A 23 -7.086 -6.286 -3.249 1.00 13.51 N ATOM 274 CA CYS A 23 -5.792 -6.236 -2.580 1.00 31.23 C ATOM 275 C CYS A 23 -5.109 -7.600 -2.615 1.00 62.25 C ATOM 276 O CYS A 23 -5.660 -8.610 -2.177 1.00 71.12 O ATOM 277 CB CYS A 23 -5.961 -5.776 -1.130 1.00 71.14 C ATOM 278 SG CYS A 23 -6.724 -4.131 -0.957 1.00 2.13 S ATOM 0 H CYS A 23 -7.756 -5.589 -2.923 1.00 13.51 H new ATOM 0 HA CYS A 23 -5.164 -5.520 -3.111 1.00 31.23 H new ATOM 0 HB2 CYS A 23 -6.571 -6.506 -0.597 1.00 71.14 H new ATOM 0 HB3 CYS A 23 -4.984 -5.764 -0.647 1.00 71.14 H new ATOM 0 HG CYS A 23 -6.827 -3.831 0.304 1.00 2.13 H new ATOM 283 N PRO A 24 -3.879 -7.632 -3.150 1.00 0.02 N ATOM 284 CA PRO A 24 -3.093 -8.865 -3.255 1.00 72.11 C ATOM 285 C PRO A 24 -3.071 -9.652 -1.949 1.00 54.20 C ATOM 286 O PRO A 24 -2.872 -9.082 -0.875 1.00 50.34 O ATOM 287 CB PRO A 24 -1.689 -8.363 -3.600 1.00 52.42 C ATOM 288 CG PRO A 24 -1.911 -7.052 -4.273 1.00 63.25 C ATOM 289 CD PRO A 24 -3.161 -6.466 -3.692 1.00 25.52 C ATOM 0 HA PRO A 24 -3.509 -9.551 -3.993 1.00 72.11 H new ATOM 0 HB2 PRO A 24 -1.078 -8.250 -2.705 1.00 52.42 H new ATOM 0 HB3 PRO A 24 -1.169 -9.061 -4.255 1.00 52.42 H new ATOM 0 HG2 PRO A 24 -1.062 -6.387 -4.111 1.00 63.25 H new ATOM 0 HG3 PRO A 24 -2.012 -7.184 -5.350 1.00 63.25 H new ATOM 0 HD2 PRO A 24 -2.936 -5.737 -2.913 1.00 25.52 H new ATOM 0 HD3 PRO A 24 -3.751 -5.950 -4.450 1.00 25.52 H new