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= 0.0343 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.792 2.211 14.251 1.00 14.21 N ATOM 87 CA TRP A 9 -16.216 0.950 13.652 1.00 3.42 C ATOM 88 C TRP A 9 -16.570 1.138 12.181 1.00 12.43 C ATOM 89 O TRP A 9 -16.316 0.263 11.354 1.00 71.44 O ATOM 90 CB TRP A 9 -17.416 0.380 14.410 1.00 64.31 C ATOM 91 CG TRP A 9 -17.031 -0.402 15.629 1.00 21.41 C ATOM 92 CD1 TRP A 9 -17.527 -0.248 16.892 1.00 31.21 C ATOM 93 CD2 TRP A 9 -16.068 -1.459 15.701 1.00 64.24 C ATOM 94 NE1 TRP A 9 -16.930 -1.146 17.745 1.00 52.45 N ATOM 95 CE2 TRP A 9 -16.032 -1.900 17.038 1.00 62.51 C ATOM 96 CE3 TRP A 9 -15.233 -2.077 14.765 1.00 35.11 C ATOM 97 CZ2 TRP A 9 -15.194 -2.929 17.460 1.00 62.22 C ATOM 98 CZ3 TRP A 9 -14.402 -3.098 15.185 1.00 12.25 C ATOM 99 CH2 TRP A 9 -14.388 -3.516 16.523 1.00 63.23 C ATOM 0 HA TRP A 9 -15.386 0.247 13.719 1.00 3.42 H new ATOM 0 HB2 TRP A 9 -18.073 1.198 14.705 1.00 64.31 H new ATOM 0 HB3 TRP A 9 -17.988 -0.262 13.740 1.00 64.31 H new ATOM 0 HD1 TRP A 9 -18.278 0.473 17.179 1.00 31.21 H new ATOM 0 HE1 TRP A 9 -17.124 -1.236 18.742 1.00 52.45 H new ATOM 0 HE3 TRP A 9 -15.237 -1.762 13.732 1.00 35.11 H new ATOM 0 HZ2 TRP A 9 -15.181 -3.252 18.490 1.00 62.22 H new ATOM 0 HZ3 TRP A 9 -13.753 -3.582 14.471 1.00 12.25 H new ATOM 0 HH2 TRP A 9 -13.728 -4.317 16.820 1.00 63.23 H new ATOM 110 N THR A 10 -17.159 2.287 11.861 1.00 61.43 N ATOM 111 CA THR A 10 -17.549 2.589 10.489 1.00 30.34 C ATOM 112 C THR A 10 -16.335 2.627 9.568 1.00 11.22 C ATOM 113 O THR A 10 -16.272 1.899 8.577 1.00 5.11 O ATOM 114 CB THR A 10 -18.290 3.936 10.400 1.00 50.10 C ATOM 115 OG1 THR A 10 -19.491 3.888 11.179 1.00 25.40 O ATOM 116 CG2 THR A 10 -18.630 4.272 8.956 1.00 41.03 C ATOM 0 H THR A 10 -17.376 3.023 12.533 1.00 61.43 H new ATOM 0 HA THR A 10 -18.220 1.792 10.168 1.00 30.34 H new ATOM 0 HB THR A 10 -17.634 4.713 10.793 1.00 50.10 H new ATOM 0 HG1 THR A 10 -19.955 4.749 11.118 1.00 25.40 H new ATOM 0 HG21 THR A 10 -19.153 5.228 8.918 1.00 41.03 H new ATOM 0 HG22 THR A 10 -17.712 4.337 8.372 1.00 41.03 H new ATOM 0 HG23 THR A 10 -19.269 3.492 8.542 1.00 41.03 H new ATOM 124 N CYS A 11 -15.372 3.480 9.901 1.00 13.42 N ATOM 125 CA CYS A 11 -14.159 3.614 9.104 1.00 0.11 C ATOM 126 C CYS A 11 -13.476 2.262 8.922 1.00 22.23 C ATOM 127 O CYS A 11 -12.923 1.972 7.861 1.00 5.20 O ATOM 128 CB CYS A 11 -13.195 4.600 9.766 1.00 3.15 C ATOM 129 SG CYS A 11 -13.814 6.312 9.838 1.00 70.25 S ATOM 0 H CYS A 11 -15.409 4.089 10.718 1.00 13.42 H new ATOM 0 HA CYS A 11 -14.439 3.995 8.122 1.00 0.11 H new ATOM 0 HB2 CYS A 11 -12.983 4.259 10.779 1.00 3.15 H new ATOM 0 HB3 CYS A 11 -12.251 4.589 9.222 1.00 3.15 H new ATOM 0 HG CYS A 11 -12.930 7.069 10.417 1.00 70.25 H new ATOM 134 N ILE A 12 -13.519 1.439 9.964 1.00 31.44 N ATOM 135 CA ILE A 12 -12.906 0.117 9.919 1.00 1.03 C ATOM 136 C ILE A 12 -13.563 -0.758 8.858 1.00 75.23 C ATOM 137 O ILE A 12 -12.962 -1.044 7.817 1.00 50.31 O ATOM 138 CB ILE A 12 -12.998 -0.593 11.283 1.00 64.01 C ATOM 139 CG1 ILE A 12 -11.986 0.005 12.263 1.00 54.20 C ATOM 140 CG2 ILE A 12 -12.764 -2.087 11.119 1.00 71.43 C ATOM 141 CD1 ILE A 12 -12.010 -0.646 13.628 1.00 64.41 C ATOM 0 H ILE A 12 -13.972 1.664 10.850 1.00 31.44 H new ATOM 0 HA ILE A 12 -11.856 0.265 9.665 1.00 1.03 H new ATOM 0 HB ILE A 12 -13.999 -0.444 11.687 1.00 64.01 H new ATOM 0 HG12 ILE A 12 -10.985 -0.089 11.842 1.00 54.20 H new ATOM 0 HG13 ILE A 12 -12.186 1.071 12.374 1.00 54.20 H new ATOM 0 HG21 ILE A 12 -12.832 -2.575 12.091 1.00 71.43 H new ATOM 0 HG22 ILE A 12 -13.519 -2.502 10.451 1.00 71.43 H new ATOM 0 HG23 ILE A 12 -11.773 -2.256 10.697 1.00 71.43 H new ATOM 0 HD11 ILE A 12 -11.268 -0.172 14.270 1.00 64.41 H new ATOM 0 HD12 ILE A 12 -13.000 -0.529 14.070 1.00 64.41 H new ATOM 0 HD13 ILE A 12 -11.780 -1.707 13.529 1.00 64.41 H new ATOM 164 N ALA A 14 -15.690 -0.306 6.526 1.00 2.32 N ATOM 165 CA ALA A 14 -15.795 0.206 5.166 1.00 45.35 C ATOM 166 C ALA A 14 -14.477 0.043 4.415 1.00 53.33 C ATOM 167 O ALA A 14 -14.459 -0.371 3.257 1.00 61.44 O ATOM 168 CB ALA A 14 -16.217 1.668 5.183 1.00 72.24 C ATOM 0 HA ALA A 14 -16.556 -0.374 4.644 1.00 45.35 H new ATOM 0 HB1 ALA A 14 -16.291 2.037 4.160 1.00 72.24 H new ATOM 0 HB2 ALA A 14 -17.186 1.761 5.674 1.00 72.24 H new ATOM 0 HB3 ALA A 14 -15.477 2.254 5.727 1.00 72.24 H new ATOM 174 N GLY A 15 -13.376 0.373 5.082 1.00 2.44 N ATOM 175 CA GLY A 15 -12.069 0.257 4.462 1.00 52.34 C ATOM 176 C GLY A 15 -11.644 -1.185 4.271 1.00 22.14 C ATOM 177 O GLY A 15 -11.195 -1.571 3.192 1.00 51.52 O ATOM 0 H GLY A 15 -13.366 0.719 6.041 1.00 2.44 H new ATOM 0 HA2 GLY A 15 -12.083 0.759 3.495 1.00 52.34 H new ATOM 0 HA3 GLY A 15 -11.331 0.771 5.078 1.00 52.34 H new ATOM 181 N VAL A 16 -11.783 -1.985 5.324 1.00 70.32 N ATOM 182 CA VAL A 16 -11.409 -3.393 5.268 1.00 32.52 C ATOM 183 C VAL A 16 -12.020 -4.077 4.050 1.00 53.40 C ATOM 184 O VAL A 16 -11.334 -4.809 3.329 1.00 32.23 O ATOM 185 CB VAL A 16 -11.852 -4.142 6.539 1.00 31.31 C ATOM 186 CG1 VAL A 16 -11.672 -5.643 6.365 1.00 1.43 C ATOM 187 CG2 VAL A 16 -11.079 -3.641 7.749 1.00 2.23 C ATOM 0 H VAL A 16 -12.152 -1.682 6.225 1.00 70.32 H new ATOM 0 HA VAL A 16 -10.322 -3.429 5.194 1.00 32.52 H new ATOM 0 HB VAL A 16 -12.911 -3.944 6.706 1.00 31.31 H new ATOM 0 HG11 VAL A 16 -11.990 -6.155 7.273 1.00 1.43 H new ATOM 0 HG12 VAL A 16 -12.275 -5.987 5.524 1.00 1.43 H new ATOM 0 HG13 VAL A 16 -10.622 -5.864 6.173 1.00 1.43 H new ATOM 0 HG21 VAL A 16 -11.405 -4.181 8.638 1.00 2.23 H new ATOM 0 HG22 VAL A 16 -10.013 -3.807 7.594 1.00 2.23 H new ATOM 0 HG23 VAL A 16 -11.264 -2.575 7.884 1.00 2.23 H new ATOM 233 N ALA A 20 -9.738 -6.364 1.151 1.00 75.14 N ATOM 234 CA ALA A 20 -9.970 -7.798 1.024 1.00 12.41 C ATOM 235 C ALA A 20 -10.643 -8.130 -0.303 1.00 41.14 C ATOM 236 O ALA A 20 -10.886 -9.296 -0.612 1.00 33.51 O ATOM 237 CB ALA A 20 -10.814 -8.300 2.186 1.00 31.31 C ATOM 0 HA ALA A 20 -9.003 -8.301 1.047 1.00 12.41 H new ATOM 0 HB1 ALA A 20 -10.980 -9.372 2.079 1.00 31.31 H new ATOM 0 HB2 ALA A 20 -10.294 -8.105 3.124 1.00 31.31 H new ATOM 0 HB3 ALA A 20 -11.774 -7.783 2.189 1.00 31.31 H new ATOM 243 N SER A 21 -10.942 -7.097 -1.085 1.00 63.20 N ATOM 244 CA SER A 21 -11.591 -7.280 -2.378 1.00 1.31 C ATOM 245 C SER A 21 -10.561 -7.557 -3.469 1.00 22.34 C ATOM 246 O SER A 21 -10.721 -8.478 -4.271 1.00 31.54 O ATOM 247 CB SER A 21 -12.412 -6.041 -2.740 1.00 0.54 C ATOM 248 OG SER A 21 -13.756 -6.386 -3.028 1.00 43.45 O ATOM 0 H SER A 21 -10.745 -6.125 -0.846 1.00 63.20 H new ATOM 0 HA SER A 21 -12.257 -8.140 -2.304 1.00 1.31 H new ATOM 0 HB2 SER A 21 -12.385 -5.329 -1.915 1.00 0.54 H new ATOM 0 HB3 SER A 21 -11.967 -5.546 -3.603 1.00 0.54 H new ATOM 0 HG SER A 21 -14.260 -5.577 -3.255 1.00 43.45 H new ATOM 254 N LEU A 22 -9.503 -6.754 -3.492 1.00 61.34 N ATOM 255 CA LEU A 22 -8.445 -6.912 -4.484 1.00 42.12 C ATOM 256 C LEU A 22 -7.097 -7.145 -3.810 1.00 24.12 C ATOM 257 O LEU A 22 -6.364 -8.069 -4.165 1.00 41.33 O ATOM 258 CB LEU A 22 -8.372 -5.675 -5.382 1.00 22.51 C ATOM 259 CG LEU A 22 -9.709 -5.030 -5.746 1.00 35.32 C ATOM 260 CD1 LEU A 22 -9.495 -3.844 -6.672 1.00 52.53 C ATOM 261 CD2 LEU A 22 -10.636 -6.051 -6.389 1.00 74.24 C ATOM 0 H LEU A 22 -9.355 -5.987 -2.836 1.00 61.34 H new ATOM 0 HA LEU A 22 -8.681 -7.784 -5.095 1.00 42.12 H new ATOM 0 HB2 LEU A 22 -7.754 -4.927 -4.886 1.00 22.51 H new ATOM 0 HB3 LEU A 22 -7.861 -5.950 -6.305 1.00 22.51 H new ATOM 0 HG LEU A 22 -10.178 -4.669 -4.830 1.00 35.32 H new ATOM 0 HD11 LEU A 22 -10.458 -3.398 -6.920 1.00 52.53 H new ATOM 0 HD12 LEU A 22 -8.869 -3.103 -6.175 1.00 52.53 H new ATOM 0 HD13 LEU A 22 -9.004 -4.180 -7.586 1.00 52.53 H new ATOM 0 HD21 LEU A 22 -11.583 -5.574 -6.642 1.00 74.24 H new ATOM 0 HD22 LEU A 22 -10.174 -6.442 -7.295 1.00 74.24 H new ATOM 0 HD23 LEU A 22 -10.816 -6.869 -5.691 1.00 74.24 H new ATOM 273 N CYS A 23 -6.776 -6.303 -2.833 1.00 70.11 N ATOM 274 CA CYS A 23 -5.517 -6.417 -2.107 1.00 32.43 C ATOM 275 C CYS A 23 -5.014 -7.858 -2.114 1.00 44.15 C ATOM 276 O CYS A 23 -5.703 -8.785 -1.690 1.00 74.33 O ATOM 277 CB CYS A 23 -5.690 -5.934 -0.666 1.00 12.25 C ATOM 278 SG CYS A 23 -6.260 -4.209 -0.523 1.00 70.43 S ATOM 0 H CYS A 23 -7.371 -5.534 -2.526 1.00 70.11 H new ATOM 0 HA CYS A 23 -4.779 -5.790 -2.608 1.00 32.43 H new ATOM 0 HB2 CYS A 23 -6.403 -6.584 -0.159 1.00 12.25 H new ATOM 0 HB3 CYS A 23 -4.739 -6.036 -0.143 1.00 12.25 H new ATOM 0 HG CYS A 23 -6.378 -3.894 0.733 1.00 70.43 H new ATOM 283 N PRO A 24 -3.782 -8.051 -2.608 1.00 64.21 N ATOM 284 CA PRO A 24 -3.157 -9.375 -2.682 1.00 73.55 C ATOM 285 C PRO A 24 -3.278 -10.148 -1.373 1.00 52.22 C ATOM 286 O PRO A 24 -3.042 -9.599 -0.296 1.00 15.21 O ATOM 287 CB PRO A 24 -1.690 -9.060 -2.984 1.00 12.35 C ATOM 288 CG PRO A 24 -1.720 -7.737 -3.669 1.00 73.41 C ATOM 289 CD PRO A 24 -2.903 -6.992 -3.131 1.00 43.31 C ATOM 0 HA PRO A 24 -3.633 -10.008 -3.430 1.00 73.55 H new ATOM 0 HB2 PRO A 24 -1.098 -9.019 -2.070 1.00 12.35 H new ATOM 0 HB3 PRO A 24 -1.244 -9.825 -3.619 1.00 12.35 H new ATOM 0 HG2 PRO A 24 -0.799 -7.185 -3.482 1.00 73.41 H new ATOM 0 HG3 PRO A 24 -1.802 -7.863 -4.749 1.00 73.41 H new ATOM 0 HD2 PRO A 24 -2.612 -6.292 -2.348 1.00 43.31 H new ATOM 0 HD3 PRO A 24 -3.397 -6.411 -3.910 1.00 43.31 H new