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= 0.0358 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -13.899 0.683 15.912 1.00 3.24 N ATOM 87 CA TRP A 9 -14.325 -0.598 15.362 1.00 63.43 C ATOM 88 C TRP A 9 -14.995 -0.412 14.005 1.00 35.02 C ATOM 89 O TRP A 9 -14.662 -1.095 13.037 1.00 63.35 O ATOM 90 CB TRP A 9 -15.283 -1.298 16.327 1.00 72.13 C ATOM 91 CG TRP A 9 -14.591 -1.936 17.493 1.00 71.10 C ATOM 92 CD1 TRP A 9 -14.818 -1.688 18.817 1.00 51.14 C ATOM 93 CD2 TRP A 9 -13.558 -2.926 17.440 1.00 74.32 C ATOM 94 NE1 TRP A 9 -13.989 -2.464 19.589 1.00 24.25 N ATOM 95 CE2 TRP A 9 -13.207 -3.233 18.769 1.00 63.32 C ATOM 96 CE3 TRP A 9 -12.898 -3.585 16.399 1.00 10.12 C ATOM 97 CZ2 TRP A 9 -12.224 -4.169 19.081 1.00 2.43 C ATOM 98 CZ3 TRP A 9 -11.923 -4.513 16.711 1.00 45.30 C ATOM 99 CH2 TRP A 9 -11.593 -4.798 18.043 1.00 74.23 C ATOM 0 HA TRP A 9 -13.440 -1.219 15.227 1.00 63.43 H new ATOM 0 HB2 TRP A 9 -16.009 -0.573 16.696 1.00 72.13 H new ATOM 0 HB3 TRP A 9 -15.842 -2.060 15.784 1.00 72.13 H new ATOM 0 HD1 TRP A 9 -15.543 -0.985 19.200 1.00 51.14 H new ATOM 0 HE1 TRP A 9 -13.960 -2.467 20.609 1.00 24.25 H new ATOM 0 HE3 TRP A 9 -13.146 -3.373 15.369 1.00 10.12 H new ATOM 0 HZ2 TRP A 9 -11.969 -4.391 20.107 1.00 2.43 H new ATOM 0 HZ3 TRP A 9 -11.406 -5.028 15.915 1.00 45.30 H new ATOM 0 HH2 TRP A 9 -10.826 -5.528 18.254 1.00 74.23 H new ATOM 110 N THR A 10 -15.944 0.518 13.941 1.00 23.33 N ATOM 111 CA THR A 10 -16.662 0.793 12.703 1.00 20.14 C ATOM 112 C THR A 10 -15.696 1.037 11.550 1.00 62.33 C ATOM 113 O THR A 10 -15.766 0.371 10.516 1.00 20.34 O ATOM 114 CB THR A 10 -17.587 2.016 12.851 1.00 61.24 C ATOM 115 OG1 THR A 10 -18.460 1.838 13.972 1.00 62.23 O ATOM 116 CG2 THR A 10 -18.410 2.227 11.589 1.00 72.41 C ATOM 0 H THR A 10 -16.233 1.093 14.733 1.00 23.33 H new ATOM 0 HA THR A 10 -17.267 -0.087 12.486 1.00 20.14 H new ATOM 0 HB THR A 10 -16.965 2.897 13.012 1.00 61.24 H new ATOM 0 HG1 THR A 10 -19.043 2.621 14.060 1.00 62.23 H new ATOM 0 HG21 THR A 10 -19.056 3.096 11.717 1.00 72.41 H new ATOM 0 HG22 THR A 10 -17.743 2.392 10.743 1.00 72.41 H new ATOM 0 HG23 THR A 10 -19.022 1.345 11.402 1.00 72.41 H new ATOM 124 N CYS A 11 -14.793 1.995 11.732 1.00 33.23 N ATOM 125 CA CYS A 11 -13.812 2.327 10.707 1.00 62.12 C ATOM 126 C CYS A 11 -13.027 1.089 10.284 1.00 24.41 C ATOM 127 O CYS A 11 -12.704 0.917 9.108 1.00 1.51 O ATOM 128 CB CYS A 11 -12.852 3.403 11.219 1.00 30.42 C ATOM 129 SG CYS A 11 -13.628 5.031 11.475 1.00 71.21 S ATOM 0 H CYS A 11 -14.721 2.555 12.581 1.00 33.23 H new ATOM 0 HA CYS A 11 -14.347 2.711 9.838 1.00 62.12 H new ATOM 0 HB2 CYS A 11 -12.416 3.068 12.160 1.00 30.42 H new ATOM 0 HB3 CYS A 11 -12.032 3.511 10.509 1.00 30.42 H new ATOM 0 HG CYS A 11 -12.738 5.872 11.910 1.00 71.21 H new ATOM 134 N ILE A 12 -12.723 0.229 11.251 1.00 71.14 N ATOM 135 CA ILE A 12 -11.977 -0.994 10.979 1.00 54.45 C ATOM 136 C ILE A 12 -12.749 -1.910 10.035 1.00 14.03 C ATOM 137 O ILE A 12 -12.378 -2.067 8.867 1.00 31.44 O ATOM 138 CB ILE A 12 -11.661 -1.760 12.276 1.00 23.41 C ATOM 139 CG1 ILE A 12 -10.539 -1.061 13.047 1.00 52.12 C ATOM 140 CG2 ILE A 12 -11.277 -3.199 11.961 1.00 12.42 C ATOM 141 CD1 ILE A 12 -10.060 -1.837 14.254 1.00 52.23 C ATOM 0 H ILE A 12 -12.982 0.357 12.229 1.00 71.14 H new ATOM 0 HA ILE A 12 -11.041 -0.695 10.506 1.00 54.45 H new ATOM 0 HB ILE A 12 -12.554 -1.771 12.901 1.00 23.41 H new ATOM 0 HG12 ILE A 12 -9.697 -0.894 12.375 1.00 52.12 H new ATOM 0 HG13 ILE A 12 -10.888 -0.080 13.371 1.00 52.12 H new ATOM 0 HG21 ILE A 12 -11.056 -3.728 12.888 1.00 12.42 H new ATOM 0 HG22 ILE A 12 -12.103 -3.692 11.450 1.00 12.42 H new ATOM 0 HG23 ILE A 12 -10.396 -3.208 11.319 1.00 12.42 H new ATOM 0 HD11 ILE A 12 -9.265 -1.282 14.751 1.00 52.23 H new ATOM 0 HD12 ILE A 12 -10.889 -1.982 14.946 1.00 52.23 H new ATOM 0 HD13 ILE A 12 -9.680 -2.808 13.935 1.00 52.23 H new ATOM 164 N ALA A 14 -15.394 -1.676 8.273 1.00 42.02 N ATOM 165 CA ALA A 14 -15.868 -1.136 7.005 1.00 74.12 C ATOM 166 C ALA A 14 -14.746 -1.091 5.973 1.00 34.10 C ATOM 167 O ALA A 14 -14.938 -1.465 4.817 1.00 62.32 O ATOM 168 CB ALA A 14 -16.456 0.252 7.209 1.00 11.42 C ATOM 0 HA ALA A 14 -16.648 -1.797 6.626 1.00 74.12 H new ATOM 0 HB1 ALA A 14 -16.806 0.643 6.254 1.00 11.42 H new ATOM 0 HB2 ALA A 14 -17.292 0.194 7.906 1.00 11.42 H new ATOM 0 HB3 ALA A 14 -15.692 0.915 7.614 1.00 11.42 H new ATOM 174 N GLY A 15 -13.575 -0.629 6.399 1.00 25.53 N ATOM 175 CA GLY A 15 -12.439 -0.543 5.499 1.00 34.33 C ATOM 176 C GLY A 15 -11.890 -1.906 5.127 1.00 70.12 C ATOM 177 O GLY A 15 -11.657 -2.190 3.952 1.00 51.33 O ATOM 0 H GLY A 15 -13.392 -0.313 7.351 1.00 25.53 H new ATOM 0 HA2 GLY A 15 -12.736 -0.015 4.593 1.00 34.33 H new ATOM 0 HA3 GLY A 15 -11.652 0.047 5.968 1.00 34.33 H new ATOM 181 N VAL A 16 -11.681 -2.752 6.130 1.00 25.52 N ATOM 182 CA VAL A 16 -11.154 -4.093 5.902 1.00 13.04 C ATOM 183 C VAL A 16 -11.932 -4.809 4.804 1.00 64.13 C ATOM 184 O VAL A 16 -11.338 -5.405 3.899 1.00 65.20 O ATOM 185 CB VAL A 16 -11.203 -4.941 7.187 1.00 35.12 C ATOM 186 CG1 VAL A 16 -10.875 -6.394 6.881 1.00 61.32 C ATOM 187 CG2 VAL A 16 -10.252 -4.380 8.232 1.00 5.45 C ATOM 0 H VAL A 16 -11.868 -2.533 7.108 1.00 25.52 H new ATOM 0 HA VAL A 16 -10.116 -3.977 5.591 1.00 13.04 H new ATOM 0 HB VAL A 16 -12.215 -4.899 7.590 1.00 35.12 H new ATOM 0 HG11 VAL A 16 -10.915 -6.977 7.801 1.00 61.32 H new ATOM 0 HG12 VAL A 16 -11.600 -6.789 6.169 1.00 61.32 H new ATOM 0 HG13 VAL A 16 -9.875 -6.459 6.453 1.00 61.32 H new ATOM 0 HG21 VAL A 16 -10.300 -4.991 9.133 1.00 5.45 H new ATOM 0 HG22 VAL A 16 -9.235 -4.389 7.841 1.00 5.45 H new ATOM 0 HG23 VAL A 16 -10.539 -3.356 8.473 1.00 5.45 H new ATOM 233 N ALA A 20 -10.054 -6.566 1.301 1.00 41.33 N ATOM 234 CA ALA A 20 -10.104 -8.012 1.125 1.00 14.12 C ATOM 235 C ALA A 20 -10.955 -8.389 -0.083 1.00 11.11 C ATOM 236 O ALA A 20 -11.084 -9.566 -0.421 1.00 2.44 O ATOM 237 CB ALA A 20 -10.645 -8.678 2.382 1.00 2.41 C ATOM 0 HA ALA A 20 -9.089 -8.367 0.947 1.00 14.12 H new ATOM 0 HB1 ALA A 20 -10.677 -9.758 2.237 1.00 2.41 H new ATOM 0 HB2 ALA A 20 -9.996 -8.444 3.226 1.00 2.41 H new ATOM 0 HB3 ALA A 20 -11.650 -8.309 2.585 1.00 2.41 H new ATOM 243 N SER A 21 -11.535 -7.383 -0.730 1.00 3.21 N ATOM 244 CA SER A 21 -12.377 -7.610 -1.898 1.00 53.42 C ATOM 245 C SER A 21 -11.535 -7.697 -3.167 1.00 64.40 C ATOM 246 O SER A 21 -11.701 -8.612 -3.975 1.00 71.10 O ATOM 247 CB SER A 21 -13.409 -6.488 -2.034 1.00 73.54 C ATOM 248 OG SER A 21 -13.994 -6.178 -0.781 1.00 62.33 O ATOM 0 H SER A 21 -11.437 -6.403 -0.465 1.00 3.21 H new ATOM 0 HA SER A 21 -12.896 -8.559 -1.762 1.00 53.42 H new ATOM 0 HB2 SER A 21 -12.932 -5.599 -2.446 1.00 73.54 H new ATOM 0 HB3 SER A 21 -14.186 -6.788 -2.737 1.00 73.54 H new ATOM 0 HG SER A 21 -14.648 -5.457 -0.895 1.00 62.33 H new ATOM 254 N LEU A 22 -10.629 -6.740 -3.336 1.00 13.04 N ATOM 255 CA LEU A 22 -9.759 -6.707 -4.506 1.00 21.41 C ATOM 256 C LEU A 22 -8.291 -6.732 -4.093 1.00 64.24 C ATOM 257 O LEU A 22 -7.503 -7.527 -4.608 1.00 35.45 O ATOM 258 CB LEU A 22 -10.044 -5.460 -5.344 1.00 12.35 C ATOM 259 CG LEU A 22 -11.512 -5.045 -5.452 1.00 71.31 C ATOM 260 CD1 LEU A 22 -11.686 -3.969 -6.512 1.00 42.13 C ATOM 261 CD2 LEU A 22 -12.385 -6.252 -5.766 1.00 41.41 C ATOM 0 H LEU A 22 -10.478 -5.976 -2.677 1.00 13.04 H new ATOM 0 HA LEU A 22 -9.964 -7.594 -5.106 1.00 21.41 H new ATOM 0 HB2 LEU A 22 -9.482 -4.627 -4.922 1.00 12.35 H new ATOM 0 HB3 LEU A 22 -9.659 -5.627 -6.350 1.00 12.35 H new ATOM 0 HG LEU A 22 -11.825 -4.634 -4.492 1.00 71.31 H new ATOM 0 HD11 LEU A 22 -12.737 -3.686 -6.575 1.00 42.13 H new ATOM 0 HD12 LEU A 22 -11.091 -3.096 -6.245 1.00 42.13 H new ATOM 0 HD13 LEU A 22 -11.355 -4.352 -7.477 1.00 42.13 H new ATOM 0 HD21 LEU A 22 -13.426 -5.939 -5.839 1.00 41.41 H new ATOM 0 HD22 LEU A 22 -12.071 -6.692 -6.713 1.00 41.41 H new ATOM 0 HD23 LEU A 22 -12.284 -6.991 -4.971 1.00 41.41 H new ATOM 273 N CYS A 23 -7.929 -5.858 -3.161 1.00 4.42 N ATOM 274 CA CYS A 23 -6.556 -5.779 -2.677 1.00 23.31 C ATOM 275 C CYS A 23 -5.835 -7.110 -2.869 1.00 25.42 C ATOM 276 O CYS A 23 -6.292 -8.163 -2.423 1.00 52.20 O ATOM 277 CB CYS A 23 -6.535 -5.384 -1.199 1.00 34.31 C ATOM 278 SG CYS A 23 -7.321 -3.779 -0.848 1.00 3.53 S ATOM 0 H CYS A 23 -8.568 -5.193 -2.725 1.00 4.42 H new ATOM 0 HA CYS A 23 -6.036 -5.016 -3.257 1.00 23.31 H new ATOM 0 HB2 CYS A 23 -7.039 -6.158 -0.620 1.00 34.31 H new ATOM 0 HB3 CYS A 23 -5.501 -5.353 -0.857 1.00 34.31 H new ATOM 0 HG CYS A 23 -7.256 -3.533 0.427 1.00 3.53 H new ATOM 283 N PRO A 24 -4.679 -7.065 -3.548 1.00 40.43 N ATOM 284 CA PRO A 24 -3.869 -8.257 -3.814 1.00 72.24 C ATOM 285 C PRO A 24 -3.660 -9.106 -2.565 1.00 71.52 C ATOM 286 O PRO A 24 -3.331 -8.585 -1.499 1.00 14.13 O ATOM 287 CB PRO A 24 -2.536 -7.680 -4.298 1.00 75.42 C ATOM 288 CG PRO A 24 -2.885 -6.349 -4.868 1.00 5.55 C ATOM 289 CD PRO A 24 -4.074 -5.845 -4.109 1.00 4.34 C ATOM 0 HA PRO A 24 -4.347 -8.922 -4.533 1.00 72.24 H new ATOM 0 HB2 PRO A 24 -1.824 -7.585 -3.478 1.00 75.42 H new ATOM 0 HB3 PRO A 24 -2.075 -8.323 -5.047 1.00 75.42 H new ATOM 0 HG2 PRO A 24 -2.047 -5.658 -4.775 1.00 5.55 H new ATOM 0 HG3 PRO A 24 -3.113 -6.432 -5.931 1.00 5.55 H new ATOM 0 HD2 PRO A 24 -3.781 -5.147 -3.325 1.00 4.34 H new ATOM 0 HD3 PRO A 24 -4.770 -5.317 -4.761 1.00 4.34 H new