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= 0.0679 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0373 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -18.777 2.142 12.683 1.00 4.23 N ATOM 87 CA TRP A 9 -18.926 0.897 11.938 1.00 14.23 C ATOM 88 C TRP A 9 -19.024 1.167 10.441 1.00 50.21 C ATOM 89 O TRP A 9 -18.534 0.386 9.625 1.00 30.51 O ATOM 90 CB TRP A 9 -20.167 0.140 12.414 1.00 12.05 C ATOM 91 CG TRP A 9 -19.914 -0.719 13.616 1.00 21.21 C ATOM 92 CD1 TRP A 9 -20.212 -0.420 14.915 1.00 64.10 C ATOM 93 CD2 TRP A 9 -19.309 -2.017 13.630 1.00 53.04 C ATOM 94 NE1 TRP A 9 -19.828 -1.454 15.735 1.00 14.11 N ATOM 95 CE2 TRP A 9 -19.273 -2.446 14.971 1.00 52.21 C ATOM 96 CE3 TRP A 9 -18.797 -2.859 12.639 1.00 30.33 C ATOM 97 CZ2 TRP A 9 -18.744 -3.678 15.344 1.00 61.30 C ATOM 98 CZ3 TRP A 9 -18.272 -4.082 13.011 1.00 22.12 C ATOM 99 CH2 TRP A 9 -18.249 -4.483 14.354 1.00 50.23 C ATOM 0 HA TRP A 9 -18.043 0.285 12.121 1.00 14.23 H new ATOM 0 HB2 TRP A 9 -20.954 0.857 12.648 1.00 12.05 H new ATOM 0 HB3 TRP A 9 -20.537 -0.485 11.601 1.00 12.05 H new ATOM 0 HD1 TRP A 9 -20.680 0.494 15.249 1.00 64.10 H new ATOM 0 HE1 TRP A 9 -19.938 -1.479 16.749 1.00 14.11 H new ATOM 0 HE3 TRP A 9 -18.811 -2.559 11.601 1.00 30.33 H new ATOM 0 HZ2 TRP A 9 -18.725 -3.988 16.378 1.00 61.30 H new ATOM 0 HZ3 TRP A 9 -17.872 -4.740 12.254 1.00 22.12 H new ATOM 0 HH2 TRP A 9 -17.833 -5.445 14.612 1.00 50.23 H new ATOM 110 N THR A 10 -19.660 2.279 10.084 1.00 3.24 N ATOM 111 CA THR A 10 -19.822 2.651 8.685 1.00 51.42 C ATOM 112 C THR A 10 -18.474 2.741 7.980 1.00 44.13 C ATOM 113 O THR A 10 -18.191 1.975 7.058 1.00 53.34 O ATOM 114 CB THR A 10 -20.553 4.000 8.543 1.00 33.23 C ATOM 115 OG1 THR A 10 -21.827 3.937 9.194 1.00 74.22 O ATOM 116 CG2 THR A 10 -20.744 4.361 7.078 1.00 63.01 C ATOM 0 H THR A 10 -20.071 2.937 10.746 1.00 3.24 H new ATOM 0 HA THR A 10 -20.422 1.870 8.218 1.00 51.42 H new ATOM 0 HB THR A 10 -19.942 4.770 9.013 1.00 33.23 H new ATOM 0 HG1 THR A 10 -22.285 4.798 9.101 1.00 74.22 H new ATOM 0 HG21 THR A 10 -21.262 5.317 7.003 1.00 63.01 H new ATOM 0 HG22 THR A 10 -19.771 4.437 6.592 1.00 63.01 H new ATOM 0 HG23 THR A 10 -21.336 3.588 6.587 1.00 63.01 H new ATOM 124 N CYS A 11 -17.643 3.680 8.419 1.00 3.51 N ATOM 125 CA CYS A 11 -16.323 3.871 7.830 1.00 24.44 C ATOM 126 C CYS A 11 -15.528 2.568 7.843 1.00 34.35 C ATOM 127 O CYS A 11 -14.775 2.279 6.913 1.00 3.14 O ATOM 128 CB CYS A 11 -15.555 4.956 8.588 1.00 51.23 C ATOM 129 SG CYS A 11 -16.491 6.501 8.824 1.00 33.25 S ATOM 0 H CYS A 11 -17.861 4.321 9.182 1.00 3.51 H new ATOM 0 HA CYS A 11 -16.457 4.185 6.795 1.00 24.44 H new ATOM 0 HB2 CYS A 11 -15.265 4.567 9.564 1.00 51.23 H new ATOM 0 HB3 CYS A 11 -14.635 5.180 8.048 1.00 51.23 H new ATOM 0 HG CYS A 11 -15.760 7.356 9.476 1.00 33.25 H new ATOM 134 N ILE A 12 -15.703 1.785 8.903 1.00 12.41 N ATOM 135 CA ILE A 12 -15.004 0.513 9.036 1.00 14.25 C ATOM 136 C ILE A 12 -15.399 -0.450 7.922 1.00 23.10 C ATOM 137 O ILE A 12 -14.585 -0.768 7.048 1.00 20.34 O ATOM 138 CB ILE A 12 -15.293 -0.148 10.397 1.00 13.12 C ATOM 139 CG1 ILE A 12 -14.432 0.487 11.490 1.00 3.35 C ATOM 140 CG2 ILE A 12 -15.043 -1.647 10.322 1.00 41.43 C ATOM 141 CD1 ILE A 12 -15.041 0.391 12.872 1.00 44.02 C ATOM 0 H ILE A 12 -16.323 2.009 9.682 1.00 12.41 H new ATOM 0 HA ILE A 12 -13.938 0.729 8.965 1.00 14.25 H new ATOM 0 HB ILE A 12 -16.342 0.013 10.647 1.00 13.12 H new ATOM 0 HG12 ILE A 12 -13.455 0.004 11.498 1.00 3.35 H new ATOM 0 HG13 ILE A 12 -14.267 1.537 11.247 1.00 3.35 H new ATOM 0 HG21 ILE A 12 -15.252 -2.100 11.291 1.00 41.43 H new ATOM 0 HG22 ILE A 12 -15.695 -2.087 9.568 1.00 41.43 H new ATOM 0 HG23 ILE A 12 -14.003 -1.829 10.053 1.00 41.43 H new ATOM 0 HD11 ILE A 12 -14.376 0.862 13.596 1.00 44.02 H new ATOM 0 HD12 ILE A 12 -16.005 0.899 12.881 1.00 44.02 H new ATOM 0 HD13 ILE A 12 -15.181 -0.657 13.136 1.00 44.02 H new ATOM 164 N ALA A 14 -17.100 -0.203 5.198 1.00 32.43 N ATOM 165 CA ALA A 14 -16.986 0.246 3.816 1.00 24.04 C ATOM 166 C ALA A 14 -15.545 0.150 3.326 1.00 71.14 C ATOM 167 O ALA A 14 -15.288 -0.294 2.207 1.00 33.14 O ATOM 168 CB ALA A 14 -17.497 1.672 3.681 1.00 14.52 C ATOM 0 HA ALA A 14 -17.598 -0.408 3.195 1.00 24.04 H new ATOM 0 HB1 ALA A 14 -17.406 1.994 2.644 1.00 14.52 H new ATOM 0 HB2 ALA A 14 -18.543 1.714 3.983 1.00 14.52 H new ATOM 0 HB3 ALA A 14 -16.908 2.331 4.319 1.00 14.52 H new ATOM 174 N GLY A 15 -14.608 0.570 4.170 1.00 44.33 N ATOM 175 CA GLY A 15 -13.204 0.524 3.803 1.00 73.11 C ATOM 176 C GLY A 15 -12.661 -0.891 3.767 1.00 41.31 C ATOM 177 O GLY A 15 -11.997 -1.285 2.808 1.00 54.44 O ATOM 0 H GLY A 15 -14.796 0.941 5.101 1.00 44.33 H new ATOM 0 HA2 GLY A 15 -13.072 0.986 2.824 1.00 73.11 H new ATOM 0 HA3 GLY A 15 -12.626 1.114 4.514 1.00 73.11 H new ATOM 181 N VAL A 16 -12.941 -1.657 4.816 1.00 21.50 N ATOM 182 CA VAL A 16 -12.475 -3.036 4.901 1.00 30.52 C ATOM 183 C VAL A 16 -12.810 -3.809 3.630 1.00 22.12 C ATOM 184 O VAL A 16 -11.960 -4.520 3.084 1.00 22.41 O ATOM 185 CB VAL A 16 -13.094 -3.764 6.109 1.00 22.33 C ATOM 186 CG1 VAL A 16 -12.787 -5.253 6.051 1.00 43.12 C ATOM 187 CG2 VAL A 16 -12.591 -3.158 7.411 1.00 65.52 C ATOM 0 H VAL A 16 -13.488 -1.346 5.619 1.00 21.50 H new ATOM 0 HA VAL A 16 -11.393 -2.997 5.025 1.00 30.52 H new ATOM 0 HB VAL A 16 -14.176 -3.639 6.070 1.00 22.33 H new ATOM 0 HG11 VAL A 16 -13.233 -5.750 6.913 1.00 43.12 H new ATOM 0 HG12 VAL A 16 -13.201 -5.674 5.135 1.00 43.12 H new ATOM 0 HG13 VAL A 16 -11.707 -5.403 6.064 1.00 43.12 H new ATOM 0 HG21 VAL A 16 -13.038 -3.684 8.254 1.00 65.52 H new ATOM 0 HG22 VAL A 16 -11.506 -3.250 7.460 1.00 65.52 H new ATOM 0 HG23 VAL A 16 -12.868 -2.105 7.453 1.00 65.52 H new ATOM 233 N ALA A 20 -9.901 -6.042 1.305 1.00 42.53 N ATOM 234 CA ALA A 20 -10.016 -7.492 1.212 1.00 50.40 C ATOM 235 C ALA A 20 -10.409 -7.922 -0.197 1.00 65.13 C ATOM 236 O ALA A 20 -10.516 -9.114 -0.485 1.00 61.12 O ATOM 237 CB ALA A 20 -11.028 -8.006 2.224 1.00 34.54 C ATOM 0 HA ALA A 20 -9.041 -7.925 1.437 1.00 50.40 H new ATOM 0 HB1 ALA A 20 -11.104 -9.090 2.144 1.00 34.54 H new ATOM 0 HB2 ALA A 20 -10.705 -7.738 3.230 1.00 34.54 H new ATOM 0 HB3 ALA A 20 -12.002 -7.558 2.025 1.00 34.54 H new ATOM 243 N SER A 21 -10.622 -6.944 -1.072 1.00 33.32 N ATOM 244 CA SER A 21 -11.008 -7.222 -2.450 1.00 64.54 C ATOM 245 C SER A 21 -9.778 -7.469 -3.319 1.00 22.40 C ATOM 246 O SER A 21 -9.729 -8.431 -4.087 1.00 25.20 O ATOM 247 CB SER A 21 -11.822 -6.059 -3.019 1.00 74.12 C ATOM 248 OG SER A 21 -13.065 -6.509 -3.530 1.00 14.21 O ATOM 0 H SER A 21 -10.534 -5.952 -0.851 1.00 33.32 H new ATOM 0 HA SER A 21 -11.622 -8.122 -2.454 1.00 64.54 H new ATOM 0 HB2 SER A 21 -11.993 -5.315 -2.241 1.00 74.12 H new ATOM 0 HB3 SER A 21 -11.256 -5.568 -3.811 1.00 74.12 H new ATOM 0 HG SER A 21 -13.567 -5.747 -3.886 1.00 14.21 H new ATOM 254 N LEU A 22 -8.786 -6.594 -3.192 1.00 35.41 N ATOM 255 CA LEU A 22 -7.555 -6.716 -3.965 1.00 10.14 C ATOM 256 C LEU A 22 -6.344 -6.829 -3.044 1.00 62.15 C ATOM 257 O LEU A 22 -5.507 -7.717 -3.209 1.00 24.11 O ATOM 258 CB LEU A 22 -7.393 -5.512 -4.895 1.00 25.43 C ATOM 259 CG LEU A 22 -8.677 -4.974 -5.527 1.00 23.33 C ATOM 260 CD1 LEU A 22 -8.367 -3.814 -6.460 1.00 21.20 C ATOM 261 CD2 LEU A 22 -9.408 -6.081 -6.273 1.00 12.33 C ATOM 0 H LEU A 22 -8.810 -5.793 -2.561 1.00 35.41 H new ATOM 0 HA LEU A 22 -7.619 -7.624 -4.564 1.00 10.14 H new ATOM 0 HB2 LEU A 22 -6.923 -4.705 -4.333 1.00 25.43 H new ATOM 0 HB3 LEU A 22 -6.705 -5.786 -5.695 1.00 25.43 H new ATOM 0 HG LEU A 22 -9.326 -4.609 -4.731 1.00 23.33 H new ATOM 0 HD11 LEU A 22 -9.293 -3.444 -6.901 1.00 21.20 H new ATOM 0 HD12 LEU A 22 -7.887 -3.013 -5.898 1.00 21.20 H new ATOM 0 HD13 LEU A 22 -7.698 -4.152 -7.252 1.00 21.20 H new ATOM 0 HD21 LEU A 22 -10.320 -5.680 -6.717 1.00 12.33 H new ATOM 0 HD22 LEU A 22 -8.765 -6.476 -7.060 1.00 12.33 H new ATOM 0 HD23 LEU A 22 -9.664 -6.881 -5.578 1.00 12.33 H new ATOM 273 N CYS A 23 -6.258 -5.925 -2.074 1.00 63.33 N ATOM 274 CA CYS A 23 -5.150 -5.924 -1.126 1.00 14.30 C ATOM 275 C CYS A 23 -4.569 -7.326 -0.966 1.00 51.43 C ATOM 276 O CYS A 23 -5.266 -8.277 -0.614 1.00 71.30 O ATOM 277 CB CYS A 23 -5.615 -5.395 0.232 1.00 15.22 C ATOM 278 SG CYS A 23 -6.313 -3.713 0.176 1.00 74.01 S ATOM 0 H CYS A 23 -6.942 -5.184 -1.924 1.00 63.33 H new ATOM 0 HA CYS A 23 -4.371 -5.270 -1.517 1.00 14.30 H new ATOM 0 HB2 CYS A 23 -6.365 -6.075 0.637 1.00 15.22 H new ATOM 0 HB3 CYS A 23 -4.771 -5.404 0.922 1.00 15.22 H new ATOM 0 HG CYS A 23 -6.679 -3.355 1.371 1.00 74.01 H new ATOM 283 N PRO A 24 -3.261 -7.457 -1.231 1.00 23.10 N ATOM 284 CA PRO A 24 -2.556 -8.738 -1.123 1.00 11.02 C ATOM 285 C PRO A 24 -2.857 -9.456 0.188 1.00 22.23 C ATOM 286 O PRO A 24 -2.859 -8.841 1.256 1.00 43.05 O ATOM 287 CB PRO A 24 -1.080 -8.337 -1.187 1.00 31.41 C ATOM 288 CG PRO A 24 -1.069 -7.053 -1.941 1.00 43.23 C ATOM 289 CD PRO A 24 -2.368 -6.365 -1.656 1.00 34.43 C ATOM 0 HA PRO A 24 -2.856 -9.436 -1.905 1.00 11.02 H new ATOM 0 HB2 PRO A 24 -0.660 -8.214 -0.189 1.00 31.41 H new ATOM 0 HB3 PRO A 24 -0.485 -9.098 -1.692 1.00 31.41 H new ATOM 0 HG2 PRO A 24 -0.228 -6.432 -1.632 1.00 43.23 H new ATOM 0 HG3 PRO A 24 -0.955 -7.235 -3.010 1.00 43.23 H new ATOM 0 HD2 PRO A 24 -2.258 -5.612 -0.876 1.00 34.43 H new ATOM 0 HD3 PRO A 24 -2.752 -5.855 -2.539 1.00 34.43 H new