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= 0.0164 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= 0.0636 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -14.574 0.370 15.174 1.00 63.00 N ATOM 87 CA TRP A 9 -15.101 -0.784 14.454 1.00 11.14 C ATOM 88 C TRP A 9 -15.580 -0.385 13.063 1.00 72.21 C ATOM 89 O TRP A 9 -15.399 -1.127 12.096 1.00 12.33 O ATOM 90 CB TRP A 9 -16.249 -1.419 15.240 1.00 73.51 C ATOM 91 CG TRP A 9 -15.796 -2.154 16.465 1.00 63.52 C ATOM 92 CD1 TRP A 9 -16.201 -1.934 17.750 1.00 0.32 C ATOM 93 CD2 TRP A 9 -14.849 -3.227 16.519 1.00 21.12 C ATOM 94 NE1 TRP A 9 -15.563 -2.805 18.600 1.00 11.44 N ATOM 95 CE2 TRP A 9 -14.729 -3.609 17.870 1.00 51.02 C ATOM 96 CE3 TRP A 9 -14.092 -3.903 15.558 1.00 35.55 C ATOM 97 CZ2 TRP A 9 -13.883 -4.635 18.281 1.00 63.35 C ATOM 98 CZ3 TRP A 9 -13.253 -4.922 15.968 1.00 44.32 C ATOM 99 CH2 TRP A 9 -13.154 -5.280 17.319 1.00 63.43 C ATOM 0 HA TRP A 9 -14.297 -1.512 14.346 1.00 11.14 H new ATOM 0 HB2 TRP A 9 -16.954 -0.641 15.532 1.00 73.51 H new ATOM 0 HB3 TRP A 9 -16.787 -2.109 14.590 1.00 73.51 H new ATOM 0 HD1 TRP A 9 -16.918 -1.185 18.054 1.00 0.32 H new ATOM 0 HE1 TRP A 9 -15.690 -2.846 19.611 1.00 11.44 H new ATOM 0 HE3 TRP A 9 -14.161 -3.634 14.514 1.00 35.55 H new ATOM 0 HZ2 TRP A 9 -13.805 -4.912 19.322 1.00 63.35 H new ATOM 0 HZ3 TRP A 9 -12.663 -5.452 15.234 1.00 44.32 H new ATOM 0 HH2 TRP A 9 -12.489 -6.081 17.607 1.00 63.43 H new ATOM 110 N THR A 10 -16.192 0.791 12.967 1.00 75.13 N ATOM 111 CA THR A 10 -16.698 1.287 11.693 1.00 13.42 C ATOM 112 C THR A 10 -15.575 1.427 10.672 1.00 30.02 C ATOM 113 O THR A 10 -15.629 0.841 9.591 1.00 63.43 O ATOM 114 CB THR A 10 -17.398 2.650 11.859 1.00 20.43 C ATOM 115 OG1 THR A 10 -18.148 2.670 13.079 1.00 72.52 O ATOM 116 CG2 THR A 10 -18.323 2.930 10.684 1.00 22.33 C ATOM 0 H THR A 10 -16.349 1.418 13.756 1.00 75.13 H new ATOM 0 HA THR A 10 -17.422 0.556 11.334 1.00 13.42 H new ATOM 0 HB THR A 10 -16.633 3.425 11.891 1.00 20.43 H new ATOM 0 HG1 THR A 10 -18.588 3.540 13.178 1.00 72.52 H new ATOM 0 HG21 THR A 10 -18.806 3.897 10.823 1.00 22.33 H new ATOM 0 HG22 THR A 10 -17.744 2.943 9.760 1.00 22.33 H new ATOM 0 HG23 THR A 10 -19.083 2.150 10.625 1.00 22.33 H new ATOM 124 N CYS A 11 -14.557 2.206 11.022 1.00 13.41 N ATOM 125 CA CYS A 11 -13.420 2.423 10.136 1.00 2.33 C ATOM 126 C CYS A 11 -12.805 1.095 9.706 1.00 63.23 C ATOM 127 O CYS A 11 -12.364 0.944 8.566 1.00 62.11 O ATOM 128 CB CYS A 11 -12.364 3.286 10.830 1.00 23.11 C ATOM 129 SG CYS A 11 -12.917 4.980 11.205 1.00 11.53 S ATOM 0 H CYS A 11 -14.496 2.698 11.914 1.00 13.41 H new ATOM 0 HA CYS A 11 -13.777 2.943 9.247 1.00 2.33 H new ATOM 0 HB2 CYS A 11 -12.065 2.799 11.758 1.00 23.11 H new ATOM 0 HB3 CYS A 11 -11.478 3.336 10.197 1.00 23.11 H new ATOM 0 HG CYS A 11 -11.957 5.630 11.792 1.00 11.53 H new ATOM 134 N ILE A 12 -12.779 0.136 10.625 1.00 71.32 N ATOM 135 CA ILE A 12 -12.220 -1.180 10.340 1.00 3.10 C ATOM 136 C ILE A 12 -13.004 -1.884 9.238 1.00 34.14 C ATOM 137 O ILE A 12 -12.516 -2.029 8.113 1.00 54.15 O ATOM 138 CB ILE A 12 -12.208 -2.071 11.596 1.00 0.33 C ATOM 139 CG1 ILE A 12 -11.004 -1.732 12.477 1.00 3.22 C ATOM 140 CG2 ILE A 12 -12.187 -3.540 11.203 1.00 21.33 C ATOM 141 CD1 ILE A 12 -11.210 -2.066 13.938 1.00 73.42 C ATOM 0 H ILE A 12 -13.138 0.245 11.573 1.00 71.32 H new ATOM 0 HA ILE A 12 -11.194 -1.021 10.008 1.00 3.10 H new ATOM 0 HB ILE A 12 -13.117 -1.881 12.167 1.00 0.33 H new ATOM 0 HG12 ILE A 12 -10.132 -2.272 12.109 1.00 3.22 H new ATOM 0 HG13 ILE A 12 -10.784 -0.669 12.383 1.00 3.22 H new ATOM 0 HG21 ILE A 12 -12.179 -4.157 12.102 1.00 21.33 H new ATOM 0 HG22 ILE A 12 -13.073 -3.771 10.612 1.00 21.33 H new ATOM 0 HG23 ILE A 12 -11.294 -3.746 10.613 1.00 21.33 H new ATOM 0 HD11 ILE A 12 -10.316 -1.799 14.502 1.00 73.42 H new ATOM 0 HD12 ILE A 12 -12.062 -1.506 14.323 1.00 73.42 H new ATOM 0 HD13 ILE A 12 -11.400 -3.134 14.044 1.00 73.42 H new ATOM 164 N ALA A 14 -15.319 -1.072 7.212 1.00 33.30 N ATOM 165 CA ALA A 14 -15.534 -0.374 5.951 1.00 44.32 C ATOM 166 C ALA A 14 -14.300 -0.460 5.059 1.00 43.30 C ATOM 167 O ALA A 14 -14.405 -0.714 3.860 1.00 61.11 O ATOM 168 CB ALA A 14 -15.901 1.080 6.209 1.00 45.34 C ATOM 0 HA ALA A 14 -16.360 -0.859 5.431 1.00 44.32 H new ATOM 0 HB1 ALA A 14 -16.059 1.590 5.258 1.00 45.34 H new ATOM 0 HB2 ALA A 14 -16.815 1.125 6.801 1.00 45.34 H new ATOM 0 HB3 ALA A 14 -15.092 1.568 6.753 1.00 45.34 H new ATOM 174 N GLY A 15 -13.130 -0.245 5.653 1.00 65.11 N ATOM 175 CA GLY A 15 -11.892 -0.302 4.897 1.00 73.14 C ATOM 176 C GLY A 15 -11.533 -1.714 4.478 1.00 54.14 C ATOM 177 O GLY A 15 -11.200 -1.960 3.318 1.00 1.53 O ATOM 0 H GLY A 15 -13.017 -0.032 6.644 1.00 65.11 H new ATOM 0 HA2 GLY A 15 -11.982 0.325 4.010 1.00 73.14 H new ATOM 0 HA3 GLY A 15 -11.083 0.112 5.499 1.00 73.14 H new ATOM 181 N VAL A 16 -11.600 -2.645 5.424 1.00 62.32 N ATOM 182 CA VAL A 16 -11.279 -4.040 5.147 1.00 24.31 C ATOM 183 C VAL A 16 -12.018 -4.540 3.911 1.00 43.32 C ATOM 184 O VAL A 16 -11.421 -5.176 3.036 1.00 75.43 O ATOM 185 CB VAL A 16 -11.631 -4.945 6.343 1.00 62.22 C ATOM 186 CG1 VAL A 16 -11.503 -6.411 5.959 1.00 62.40 C ATOM 187 CG2 VAL A 16 -10.746 -4.619 7.536 1.00 1.33 C ATOM 0 H VAL A 16 -11.874 -2.459 6.389 1.00 62.32 H new ATOM 0 HA VAL A 16 -10.205 -4.088 4.968 1.00 24.31 H new ATOM 0 HB VAL A 16 -12.667 -4.757 6.626 1.00 62.22 H new ATOM 0 HG11 VAL A 16 -11.755 -7.035 6.816 1.00 62.40 H new ATOM 0 HG12 VAL A 16 -12.183 -6.632 5.136 1.00 62.40 H new ATOM 0 HG13 VAL A 16 -10.479 -6.618 5.649 1.00 62.40 H new ATOM 0 HG21 VAL A 16 -11.008 -5.268 8.372 1.00 1.33 H new ATOM 0 HG22 VAL A 16 -9.701 -4.777 7.268 1.00 1.33 H new ATOM 0 HG23 VAL A 16 -10.893 -3.578 7.825 1.00 1.33 H new ATOM 233 N ALA A 20 -10.027 -6.356 0.499 1.00 34.01 N ATOM 234 CA ALA A 20 -10.292 -7.757 0.195 1.00 43.21 C ATOM 235 C ALA A 20 -11.007 -7.902 -1.144 1.00 32.32 C ATOM 236 O ALA A 20 -11.274 -9.015 -1.598 1.00 53.20 O ATOM 237 CB ALA A 20 -11.113 -8.392 1.307 1.00 74.44 C ATOM 0 HA ALA A 20 -9.336 -8.276 0.124 1.00 43.21 H new ATOM 0 HB1 ALA A 20 -11.303 -9.438 1.067 1.00 74.44 H new ATOM 0 HB2 ALA A 20 -10.563 -8.330 2.246 1.00 74.44 H new ATOM 0 HB3 ALA A 20 -12.061 -7.864 1.406 1.00 74.44 H new ATOM 243 N SER A 21 -11.316 -6.772 -1.771 1.00 3.43 N ATOM 244 CA SER A 21 -12.005 -6.773 -3.056 1.00 22.52 C ATOM 245 C SER A 21 -11.013 -6.931 -4.204 1.00 45.40 C ATOM 246 O SER A 21 -11.206 -7.754 -5.099 1.00 72.23 O ATOM 247 CB SER A 21 -12.805 -5.481 -3.231 1.00 62.34 C ATOM 248 OG SER A 21 -13.518 -5.158 -2.050 1.00 23.40 O ATOM 0 H SER A 21 -11.100 -5.843 -1.410 1.00 3.43 H new ATOM 0 HA SER A 21 -12.690 -7.620 -3.072 1.00 22.52 H new ATOM 0 HB2 SER A 21 -12.130 -4.664 -3.487 1.00 62.34 H new ATOM 0 HB3 SER A 21 -13.502 -5.591 -4.062 1.00 62.34 H new ATOM 0 HG SER A 21 -14.020 -4.327 -2.188 1.00 23.40 H new ATOM 254 N LEU A 22 -9.949 -6.135 -4.172 1.00 32.05 N ATOM 255 CA LEU A 22 -8.925 -6.184 -5.209 1.00 22.31 C ATOM 256 C LEU A 22 -7.559 -6.504 -4.610 1.00 63.35 C ATOM 257 O LEU A 22 -6.850 -7.389 -5.091 1.00 70.05 O ATOM 258 CB LEU A 22 -8.866 -4.853 -5.959 1.00 52.52 C ATOM 259 CG LEU A 22 -10.209 -4.167 -6.215 1.00 3.31 C ATOM 260 CD1 LEU A 22 -10.040 -3.008 -7.186 1.00 20.33 C ATOM 261 CD2 LEU A 22 -11.226 -5.166 -6.746 1.00 63.31 C ATOM 0 H LEU A 22 -9.774 -5.448 -3.439 1.00 32.05 H new ATOM 0 HA LEU A 22 -9.190 -6.977 -5.909 1.00 22.31 H new ATOM 0 HB2 LEU A 22 -8.233 -4.169 -5.395 1.00 52.52 H new ATOM 0 HB3 LEU A 22 -8.378 -5.021 -6.919 1.00 52.52 H new ATOM 0 HG LEU A 22 -10.579 -3.771 -5.269 1.00 3.31 H new ATOM 0 HD11 LEU A 22 -11.006 -2.532 -7.356 1.00 20.33 H new ATOM 0 HD12 LEU A 22 -9.346 -2.280 -6.766 1.00 20.33 H new ATOM 0 HD13 LEU A 22 -9.647 -3.380 -8.132 1.00 20.33 H new ATOM 0 HD21 LEU A 22 -12.175 -4.660 -6.922 1.00 63.31 H new ATOM 0 HD22 LEU A 22 -10.863 -5.593 -7.681 1.00 63.31 H new ATOM 0 HD23 LEU A 22 -11.369 -5.962 -6.016 1.00 63.31 H new ATOM 273 N CYS A 23 -7.196 -5.780 -3.557 1.00 22.40 N ATOM 274 CA CYS A 23 -5.916 -5.987 -2.891 1.00 22.35 C ATOM 275 C CYS A 23 -5.443 -7.429 -3.056 1.00 40.35 C ATOM 276 O CYS A 23 -6.099 -8.377 -2.625 1.00 60.12 O ATOM 277 CB CYS A 23 -6.030 -5.644 -1.404 1.00 22.41 C ATOM 278 SG CYS A 23 -6.606 -3.948 -1.074 1.00 43.22 S ATOM 0 H CYS A 23 -7.771 -5.044 -3.146 1.00 22.40 H new ATOM 0 HA CYS A 23 -5.183 -5.327 -3.355 1.00 22.35 H new ATOM 0 HB2 CYS A 23 -6.716 -6.347 -0.931 1.00 22.41 H new ATOM 0 HB3 CYS A 23 -5.056 -5.783 -0.934 1.00 22.41 H new ATOM 0 HG CYS A 23 -6.672 -3.754 0.210 1.00 43.22 H new ATOM 283 N PRO A 24 -4.276 -7.599 -3.696 1.00 55.34 N ATOM 284 CA PRO A 24 -3.689 -8.921 -3.934 1.00 0.44 C ATOM 285 C PRO A 24 -3.679 -9.785 -2.677 1.00 53.41 C ATOM 286 O PRO A 24 -3.431 -9.290 -1.577 1.00 24.14 O ATOM 287 CB PRO A 24 -2.258 -8.599 -4.373 1.00 32.24 C ATOM 288 CG PRO A 24 -2.339 -7.230 -4.955 1.00 31.40 C ATOM 289 CD PRO A 24 -3.441 -6.513 -4.237 1.00 71.43 C ATOM 0 HA PRO A 24 -4.256 -9.493 -4.668 1.00 0.44 H new ATOM 0 HB2 PRO A 24 -1.569 -8.630 -3.529 1.00 32.24 H new ATOM 0 HB3 PRO A 24 -1.897 -9.320 -5.106 1.00 32.24 H new ATOM 0 HG2 PRO A 24 -1.393 -6.703 -4.834 1.00 31.40 H new ATOM 0 HG3 PRO A 24 -2.543 -7.277 -6.025 1.00 31.40 H new ATOM 0 HD2 PRO A 24 -3.052 -5.875 -3.444 1.00 71.43 H new ATOM 0 HD3 PRO A 24 -4.007 -5.872 -4.913 1.00 71.43 H new