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= 0.00945 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0718 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -19.904 0.728 11.916 1.00 52.40 N ATOM 87 CA TRP A 9 -19.956 -0.400 10.994 1.00 60.43 C ATOM 88 C TRP A 9 -19.948 0.079 9.546 1.00 24.52 C ATOM 89 O TRP A 9 -19.192 -0.430 8.717 1.00 2.13 O ATOM 90 CB TRP A 9 -21.204 -1.244 11.258 1.00 71.15 C ATOM 91 CG TRP A 9 -21.100 -2.090 12.491 1.00 41.43 C ATOM 92 CD1 TRP A 9 -21.948 -2.086 13.561 1.00 2.42 C ATOM 93 CD2 TRP A 9 -20.089 -3.061 12.781 1.00 60.14 C ATOM 94 NE1 TRP A 9 -21.525 -2.996 14.499 1.00 21.23 N ATOM 95 CE2 TRP A 9 -20.387 -3.608 14.044 1.00 73.41 C ATOM 96 CE3 TRP A 9 -18.962 -3.524 12.095 1.00 13.44 C ATOM 97 CZ2 TRP A 9 -19.598 -4.592 14.634 1.00 73.44 C ATOM 98 CZ3 TRP A 9 -18.180 -4.500 12.682 1.00 31.02 C ATOM 99 CH2 TRP A 9 -18.501 -5.026 13.940 1.00 31.55 C ATOM 0 HA TRP A 9 -19.070 -1.013 11.159 1.00 60.43 H new ATOM 0 HB2 TRP A 9 -22.067 -0.584 11.351 1.00 71.15 H new ATOM 0 HB3 TRP A 9 -21.386 -1.889 10.398 1.00 71.15 H new ATOM 0 HD1 TRP A 9 -22.823 -1.460 13.656 1.00 2.42 H new ATOM 0 HE1 TRP A 9 -21.984 -3.185 15.390 1.00 21.23 H new ATOM 0 HE3 TRP A 9 -18.707 -3.126 11.124 1.00 13.44 H new ATOM 0 HZ2 TRP A 9 -19.843 -4.998 15.604 1.00 73.44 H new ATOM 0 HZ3 TRP A 9 -17.306 -4.864 12.162 1.00 31.02 H new ATOM 0 HH2 TRP A 9 -17.870 -5.789 14.371 1.00 31.55 H new ATOM 110 N THR A 10 -20.793 1.060 9.247 1.00 3.31 N ATOM 111 CA THR A 10 -20.883 1.607 7.899 1.00 22.01 C ATOM 112 C THR A 10 -19.499 1.801 7.291 1.00 44.21 C ATOM 113 O THR A 10 -19.143 1.147 6.311 1.00 65.55 O ATOM 114 CB THR A 10 -21.630 2.954 7.888 1.00 4.20 C ATOM 115 OG1 THR A 10 -22.914 2.807 8.504 1.00 51.45 O ATOM 116 CG2 THR A 10 -21.799 3.467 6.466 1.00 4.50 C ATOM 0 H THR A 10 -21.425 1.492 9.921 1.00 3.31 H new ATOM 0 HA THR A 10 -21.441 0.886 7.302 1.00 22.01 H new ATOM 0 HB THR A 10 -21.039 3.677 8.450 1.00 4.20 H new ATOM 0 HG1 THR A 10 -23.382 3.668 8.495 1.00 51.45 H new ATOM 0 HG21 THR A 10 -22.329 4.419 6.483 1.00 4.50 H new ATOM 0 HG22 THR A 10 -20.819 3.606 6.010 1.00 4.50 H new ATOM 0 HG23 THR A 10 -22.371 2.744 5.884 1.00 4.50 H new ATOM 124 N CYS A 11 -18.721 2.704 7.878 1.00 3.23 N ATOM 125 CA CYS A 11 -17.374 2.985 7.395 1.00 73.13 C ATOM 126 C CYS A 11 -16.545 1.706 7.320 1.00 33.14 C ATOM 127 O CYS A 11 -15.733 1.532 6.411 1.00 55.51 O ATOM 128 CB CYS A 11 -16.684 4.001 8.307 1.00 62.03 C ATOM 129 SG CYS A 11 -17.581 5.577 8.477 1.00 11.24 S ATOM 0 H CYS A 11 -19.001 3.254 8.690 1.00 3.23 H new ATOM 0 HA CYS A 11 -17.455 3.404 6.392 1.00 73.13 H new ATOM 0 HB2 CYS A 11 -16.557 3.559 9.295 1.00 62.03 H new ATOM 0 HB3 CYS A 11 -15.686 4.203 7.918 1.00 62.03 H new ATOM 0 HG CYS A 11 -16.921 6.369 9.268 1.00 11.24 H new ATOM 134 N ILE A 12 -16.756 0.814 8.283 1.00 52.15 N ATOM 135 CA ILE A 12 -16.030 -0.449 8.325 1.00 1.12 C ATOM 136 C ILE A 12 -16.337 -1.301 7.099 1.00 63.25 C ATOM 137 O ILE A 12 -15.467 -1.515 6.248 1.00 63.15 O ATOM 138 CB ILE A 12 -16.372 -1.253 9.594 1.00 54.34 C ATOM 139 CG1 ILE A 12 -15.518 -0.778 10.771 1.00 62.33 C ATOM 140 CG2 ILE A 12 -16.168 -2.740 9.349 1.00 31.31 C ATOM 141 CD1 ILE A 12 -15.908 -1.403 12.092 1.00 73.54 C ATOM 0 H ILE A 12 -17.423 0.943 9.044 1.00 52.15 H new ATOM 0 HA ILE A 12 -14.968 -0.202 8.336 1.00 1.12 H new ATOM 0 HB ILE A 12 -17.420 -1.086 9.841 1.00 54.34 H new ATOM 0 HG12 ILE A 12 -14.472 -1.006 10.565 1.00 62.33 H new ATOM 0 HG13 ILE A 12 -15.598 0.306 10.853 1.00 62.33 H new ATOM 0 HG21 ILE A 12 -16.414 -3.295 10.254 1.00 31.31 H new ATOM 0 HG22 ILE A 12 -16.816 -3.067 8.536 1.00 31.31 H new ATOM 0 HG23 ILE A 12 -15.128 -2.925 9.081 1.00 31.31 H new ATOM 0 HD11 ILE A 12 -15.261 -1.020 12.881 1.00 73.54 H new ATOM 0 HD12 ILE A 12 -16.944 -1.154 12.320 1.00 73.54 H new ATOM 0 HD13 ILE A 12 -15.801 -2.486 12.028 1.00 73.54 H new ATOM 164 N ALA A 14 -17.886 -0.813 4.314 1.00 43.51 N ATOM 165 CA ALA A 14 -17.701 -0.225 2.993 1.00 44.01 C ATOM 166 C ALA A 14 -16.231 -0.241 2.586 1.00 71.22 C ATOM 167 O ALA A 14 -15.895 -0.571 1.449 1.00 33.53 O ATOM 168 CB ALA A 14 -18.242 1.197 2.967 1.00 22.21 C ATOM 0 HA ALA A 14 -18.257 -0.827 2.274 1.00 44.01 H new ATOM 0 HB1 ALA A 14 -18.097 1.623 1.974 1.00 22.21 H new ATOM 0 HB2 ALA A 14 -19.306 1.186 3.205 1.00 22.21 H new ATOM 0 HB3 ALA A 14 -17.711 1.802 3.703 1.00 22.21 H new ATOM 174 N GLY A 15 -15.358 0.119 3.522 1.00 32.31 N ATOM 175 CA GLY A 15 -13.935 0.139 3.241 1.00 43.35 C ATOM 176 C GLY A 15 -13.348 -1.253 3.117 1.00 40.25 C ATOM 177 O GLY A 15 -12.610 -1.542 2.175 1.00 44.33 O ATOM 0 H GLY A 15 -15.611 0.397 4.470 1.00 32.31 H new ATOM 0 HA2 GLY A 15 -13.758 0.688 2.316 1.00 43.35 H new ATOM 0 HA3 GLY A 15 -13.419 0.678 4.035 1.00 43.35 H new ATOM 181 N VAL A 16 -13.675 -2.118 4.071 1.00 73.53 N ATOM 182 CA VAL A 16 -13.175 -3.488 4.065 1.00 72.02 C ATOM 183 C VAL A 16 -13.398 -4.148 2.709 1.00 63.42 C ATOM 184 O VAL A 16 -12.490 -4.784 2.162 1.00 1.10 O ATOM 185 CB VAL A 16 -13.854 -4.338 5.155 1.00 31.21 C ATOM 186 CG1 VAL A 16 -13.498 -5.807 4.986 1.00 24.21 C ATOM 187 CG2 VAL A 16 -13.462 -3.842 6.538 1.00 1.44 C ATOM 0 H VAL A 16 -14.284 -1.895 4.858 1.00 73.53 H new ATOM 0 HA VAL A 16 -12.106 -3.436 4.269 1.00 72.02 H new ATOM 0 HB VAL A 16 -14.934 -4.236 5.050 1.00 31.21 H new ATOM 0 HG11 VAL A 16 -13.987 -6.392 5.765 1.00 24.21 H new ATOM 0 HG12 VAL A 16 -13.834 -6.153 4.008 1.00 24.21 H new ATOM 0 HG13 VAL A 16 -12.418 -5.931 5.063 1.00 24.21 H new ATOM 0 HG21 VAL A 16 -13.951 -4.454 7.296 1.00 1.44 H new ATOM 0 HG22 VAL A 16 -12.381 -3.912 6.657 1.00 1.44 H new ATOM 0 HG23 VAL A 16 -13.773 -2.804 6.654 1.00 1.44 H new ATOM 233 N ALA A 20 -10.216 -5.994 0.392 1.00 62.02 N ATOM 234 CA ALA A 20 -10.258 -7.433 0.162 1.00 11.21 C ATOM 235 C ALA A 20 -10.448 -7.747 -1.318 1.00 34.11 C ATOM 236 O ALA A 20 -10.461 -8.911 -1.718 1.00 61.04 O ATOM 237 CB ALA A 20 -11.370 -8.066 0.985 1.00 22.24 C ATOM 0 HA ALA A 20 -9.303 -7.855 0.476 1.00 11.21 H new ATOM 0 HB1 ALA A 20 -11.390 -9.141 0.804 1.00 22.24 H new ATOM 0 HB2 ALA A 20 -11.190 -7.880 2.044 1.00 22.24 H new ATOM 0 HB3 ALA A 20 -12.328 -7.632 0.698 1.00 22.24 H new ATOM 243 N SER A 21 -10.597 -6.702 -2.126 1.00 21.13 N ATOM 244 CA SER A 21 -10.791 -6.867 -3.561 1.00 73.44 C ATOM 245 C SER A 21 -9.452 -7.006 -4.279 1.00 1.14 C ATOM 246 O SER A 21 -9.262 -7.908 -5.095 1.00 60.15 O ATOM 247 CB SER A 21 -11.568 -5.679 -4.132 1.00 61.34 C ATOM 248 OG SER A 21 -12.670 -5.345 -3.306 1.00 25.51 O ATOM 0 H SER A 21 -10.587 -5.732 -1.811 1.00 21.13 H new ATOM 0 HA SER A 21 -11.366 -7.779 -3.722 1.00 73.44 H new ATOM 0 HB2 SER A 21 -10.906 -4.818 -4.225 1.00 61.34 H new ATOM 0 HB3 SER A 21 -11.921 -5.920 -5.135 1.00 61.34 H new ATOM 0 HG SER A 21 -13.149 -4.582 -3.692 1.00 25.51 H new ATOM 254 N LEU A 22 -8.526 -6.106 -3.968 1.00 3.25 N ATOM 255 CA LEU A 22 -7.203 -6.126 -4.581 1.00 65.04 C ATOM 256 C LEU A 22 -6.113 -6.263 -3.523 1.00 31.44 C ATOM 257 O LEU A 22 -5.218 -7.100 -3.643 1.00 22.34 O ATOM 258 CB LEU A 22 -6.978 -4.852 -5.398 1.00 71.31 C ATOM 259 CG LEU A 22 -8.190 -4.326 -6.168 1.00 31.22 C ATOM 260 CD1 LEU A 22 -7.774 -3.227 -7.133 1.00 64.30 C ATOM 261 CD2 LEU A 22 -8.882 -5.459 -6.912 1.00 43.24 C ATOM 0 H LEU A 22 -8.667 -5.353 -3.295 1.00 3.25 H new ATOM 0 HA LEU A 22 -7.151 -6.990 -5.244 1.00 65.04 H new ATOM 0 HB2 LEU A 22 -6.633 -4.068 -4.724 1.00 71.31 H new ATOM 0 HB3 LEU A 22 -6.173 -5.038 -6.109 1.00 71.31 H new ATOM 0 HG LEU A 22 -8.896 -3.904 -5.452 1.00 31.22 H new ATOM 0 HD11 LEU A 22 -8.650 -2.865 -7.672 1.00 64.30 H new ATOM 0 HD12 LEU A 22 -7.325 -2.404 -6.576 1.00 64.30 H new ATOM 0 HD13 LEU A 22 -7.048 -3.622 -7.844 1.00 64.30 H new ATOM 0 HD21 LEU A 22 -9.742 -5.066 -7.454 1.00 43.24 H new ATOM 0 HD22 LEU A 22 -8.184 -5.911 -7.617 1.00 43.24 H new ATOM 0 HD23 LEU A 22 -9.216 -6.212 -6.198 1.00 43.24 H new ATOM 273 N CYS A 23 -6.197 -5.438 -2.485 1.00 5.13 N ATOM 274 CA CYS A 23 -5.220 -5.467 -1.403 1.00 64.50 C ATOM 275 C CYS A 23 -4.626 -6.864 -1.245 1.00 23.25 C ATOM 276 O CYS A 23 -5.326 -7.834 -0.954 1.00 61.43 O ATOM 277 CB CYS A 23 -5.868 -5.025 -0.090 1.00 30.02 C ATOM 278 SG CYS A 23 -6.639 -3.376 -0.160 1.00 31.01 S ATOM 0 H CYS A 23 -6.932 -4.740 -2.370 1.00 5.13 H new ATOM 0 HA CYS A 23 -4.416 -4.775 -1.654 1.00 64.50 H new ATOM 0 HB2 CYS A 23 -6.625 -5.756 0.194 1.00 30.02 H new ATOM 0 HB3 CYS A 23 -5.112 -5.028 0.695 1.00 30.02 H new ATOM 0 HG CYS A 23 -7.162 -3.092 0.996 1.00 31.01 H new ATOM 283 N PRO A 24 -3.303 -6.970 -1.439 1.00 62.10 N ATOM 284 CA PRO A 24 -2.585 -8.243 -1.322 1.00 41.22 C ATOM 285 C PRO A 24 -2.946 -8.997 -0.047 1.00 71.33 C ATOM 286 O PRO A 24 -3.125 -8.393 1.011 1.00 1.11 O ATOM 287 CB PRO A 24 -1.114 -7.819 -1.294 1.00 72.35 C ATOM 288 CG PRO A 24 -1.082 -6.517 -2.016 1.00 45.54 C ATOM 289 CD PRO A 24 -2.406 -5.855 -1.787 1.00 61.34 C ATOM 0 HA PRO A 24 -2.831 -8.926 -2.135 1.00 41.22 H new ATOM 0 HB2 PRO A 24 -0.752 -7.714 -0.271 1.00 72.35 H new ATOM 0 HB3 PRO A 24 -0.479 -8.558 -1.783 1.00 72.35 H new ATOM 0 HG2 PRO A 24 -0.269 -5.891 -1.647 1.00 45.54 H new ATOM 0 HG3 PRO A 24 -0.907 -6.671 -3.081 1.00 45.54 H new ATOM 0 HD2 PRO A 24 -2.352 -5.120 -0.984 1.00 61.34 H new ATOM 0 HD3 PRO A 24 -2.749 -5.329 -2.678 1.00 61.34 H new