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= 0.0219 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= 0.0499 USER MOD ----------------------------------------------------------------- ATOM 86 N TRP A 9 -15.071 1.948 14.749 1.00 11.42 N ATOM 87 CA TRP A 9 -15.547 0.715 14.133 1.00 23.45 C ATOM 88 C TRP A 9 -15.962 0.954 12.686 1.00 31.51 C ATOM 89 O TRP A 9 -15.775 0.093 11.825 1.00 33.13 O ATOM 90 CB TRP A 9 -16.723 0.145 14.927 1.00 34.14 C ATOM 91 CG TRP A 9 -16.339 -0.344 16.291 1.00 1.52 C ATOM 92 CD1 TRP A 9 -16.728 0.182 17.490 1.00 54.10 C ATOM 93 CD2 TRP A 9 -15.488 -1.454 16.595 1.00 3.13 C ATOM 94 NE1 TRP A 9 -16.171 -0.535 18.521 1.00 5.31 N ATOM 95 CE2 TRP A 9 -15.406 -1.544 17.999 1.00 60.03 C ATOM 96 CE3 TRP A 9 -14.789 -2.382 15.819 1.00 5.00 C ATOM 97 CZ2 TRP A 9 -14.652 -2.524 18.639 1.00 71.23 C ATOM 98 CZ3 TRP A 9 -14.041 -3.354 16.456 1.00 44.13 C ATOM 99 CH2 TRP A 9 -13.978 -3.420 17.854 1.00 44.30 C ATOM 0 HA TRP A 9 -14.729 -0.005 14.142 1.00 23.45 H new ATOM 0 HB2 TRP A 9 -17.490 0.913 15.027 1.00 34.14 H new ATOM 0 HB3 TRP A 9 -17.166 -0.678 14.366 1.00 34.14 H new ATOM 0 HD1 TRP A 9 -17.378 1.036 17.610 1.00 54.10 H new ATOM 0 HE1 TRP A 9 -16.305 -0.346 19.514 1.00 5.31 H new ATOM 0 HE3 TRP A 9 -14.832 -2.341 14.741 1.00 5.00 H new ATOM 0 HZ2 TRP A 9 -14.601 -2.575 19.717 1.00 71.23 H new ATOM 0 HZ3 TRP A 9 -13.495 -4.075 15.866 1.00 44.13 H new ATOM 0 HH2 TRP A 9 -13.386 -4.193 18.321 1.00 44.30 H new ATOM 110 N THR A 10 -16.527 2.128 12.423 1.00 42.01 N ATOM 111 CA THR A 10 -16.969 2.479 11.080 1.00 55.44 C ATOM 112 C THR A 10 -15.796 2.524 10.108 1.00 3.20 C ATOM 113 O THR A 10 -15.788 1.824 9.095 1.00 23.12 O ATOM 114 CB THR A 10 -17.687 3.842 11.063 1.00 12.21 C ATOM 115 OG1 THR A 10 -18.404 4.033 12.288 1.00 51.22 O ATOM 116 CG2 THR A 10 -18.648 3.934 9.887 1.00 32.54 C ATOM 0 H THR A 10 -16.689 2.852 13.123 1.00 42.01 H new ATOM 0 HA THR A 10 -17.668 1.704 10.766 1.00 55.44 H new ATOM 0 HB THR A 10 -16.934 4.623 10.957 1.00 12.21 H new ATOM 0 HG1 THR A 10 -18.856 4.902 12.270 1.00 51.22 H new ATOM 0 HG21 THR A 10 -19.143 4.905 9.897 1.00 32.54 H new ATOM 0 HG22 THR A 10 -18.095 3.818 8.955 1.00 32.54 H new ATOM 0 HG23 THR A 10 -19.396 3.145 9.966 1.00 32.54 H new ATOM 124 N CYS A 11 -14.805 3.351 10.423 1.00 45.44 N ATOM 125 CA CYS A 11 -13.624 3.488 9.578 1.00 73.23 C ATOM 126 C CYS A 11 -12.974 2.130 9.328 1.00 0.03 C ATOM 127 O CYS A 11 -12.472 1.862 8.236 1.00 1.23 O ATOM 128 CB CYS A 11 -12.615 4.438 10.225 1.00 21.12 C ATOM 129 SG CYS A 11 -13.207 6.153 10.388 1.00 23.02 S ATOM 0 H CYS A 11 -14.796 3.937 11.258 1.00 45.44 H new ATOM 0 HA CYS A 11 -13.939 3.902 8.620 1.00 73.23 H new ATOM 0 HB2 CYS A 11 -12.357 4.058 11.214 1.00 21.12 H new ATOM 0 HB3 CYS A 11 -11.699 4.436 9.634 1.00 21.12 H new ATOM 0 HG CYS A 11 -12.285 6.879 10.948 1.00 23.02 H new ATOM 134 N ILE A 12 -12.988 1.278 10.348 1.00 65.24 N ATOM 135 CA ILE A 12 -12.401 -0.052 10.239 1.00 62.14 C ATOM 136 C ILE A 12 -13.119 -0.885 9.183 1.00 73.14 C ATOM 137 O ILE A 12 -12.569 -1.150 8.109 1.00 62.14 O ATOM 138 CB ILE A 12 -12.446 -0.800 11.584 1.00 12.54 C ATOM 139 CG1 ILE A 12 -11.329 -0.305 12.505 1.00 0.13 C ATOM 140 CG2 ILE A 12 -12.331 -2.300 11.361 1.00 3.00 C ATOM 141 CD1 ILE A 12 -11.664 -0.418 13.976 1.00 0.41 C ATOM 0 H ILE A 12 -13.399 1.485 11.258 1.00 65.24 H new ATOM 0 HA ILE A 12 -11.361 0.086 9.944 1.00 62.14 H new ATOM 0 HB ILE A 12 -13.404 -0.597 12.064 1.00 12.54 H new ATOM 0 HG12 ILE A 12 -10.423 -0.875 12.302 1.00 0.13 H new ATOM 0 HG13 ILE A 12 -11.110 0.736 12.270 1.00 0.13 H new ATOM 0 HG21 ILE A 12 -12.364 -2.814 12.321 1.00 3.00 H new ATOM 0 HG22 ILE A 12 -13.159 -2.640 10.738 1.00 3.00 H new ATOM 0 HG23 ILE A 12 -11.387 -2.523 10.863 1.00 3.00 H new ATOM 0 HD11 ILE A 12 -10.827 -0.049 14.569 1.00 0.41 H new ATOM 0 HD12 ILE A 12 -12.552 0.175 14.193 1.00 0.41 H new ATOM 0 HD13 ILE A 12 -11.854 -1.462 14.227 1.00 0.41 H new ATOM 164 N ALA A 14 -15.334 -0.330 6.960 1.00 20.21 N ATOM 165 CA ALA A 14 -15.488 0.223 5.620 1.00 30.42 C ATOM 166 C ALA A 14 -14.208 0.059 4.808 1.00 23.12 C ATOM 167 O ALA A 14 -14.247 -0.323 3.639 1.00 22.04 O ATOM 168 CB ALA A 14 -15.883 1.690 5.697 1.00 43.01 C ATOM 0 HA ALA A 14 -16.280 -0.329 5.115 1.00 30.42 H new ATOM 0 HB1 ALA A 14 -15.995 2.090 4.689 1.00 43.01 H new ATOM 0 HB2 ALA A 14 -16.828 1.785 6.232 1.00 43.01 H new ATOM 0 HB3 ALA A 14 -15.110 2.248 6.225 1.00 43.01 H new ATOM 174 N GLY A 15 -13.073 0.351 5.436 1.00 45.30 N ATOM 175 CA GLY A 15 -11.796 0.231 4.756 1.00 73.13 C ATOM 176 C GLY A 15 -11.405 -1.212 4.509 1.00 61.44 C ATOM 177 O GLY A 15 -11.009 -1.575 3.401 1.00 71.13 O ATOM 0 H GLY A 15 -13.015 0.669 6.404 1.00 45.30 H new ATOM 0 HA2 GLY A 15 -11.844 0.759 3.804 1.00 73.13 H new ATOM 0 HA3 GLY A 15 -11.023 0.717 5.352 1.00 73.13 H new ATOM 181 N VAL A 16 -11.514 -2.039 5.544 1.00 64.11 N ATOM 182 CA VAL A 16 -11.167 -3.451 5.434 1.00 34.24 C ATOM 183 C VAL A 16 -11.842 -4.090 4.225 1.00 24.15 C ATOM 184 O VAL A 16 -11.200 -4.813 3.456 1.00 24.44 O ATOM 185 CB VAL A 16 -11.569 -4.228 6.702 1.00 13.55 C ATOM 186 CG1 VAL A 16 -11.415 -5.725 6.484 1.00 44.25 C ATOM 187 CG2 VAL A 16 -10.743 -3.766 7.893 1.00 23.34 C ATOM 0 H VAL A 16 -11.840 -1.756 6.468 1.00 64.11 H new ATOM 0 HA VAL A 16 -10.085 -3.503 5.312 1.00 34.24 H new ATOM 0 HB VAL A 16 -12.618 -4.024 6.915 1.00 13.55 H new ATOM 0 HG11 VAL A 16 -11.704 -6.256 7.391 1.00 44.25 H new ATOM 0 HG12 VAL A 16 -12.054 -6.040 5.659 1.00 44.25 H new ATOM 0 HG13 VAL A 16 -10.376 -5.953 6.245 1.00 44.25 H new ATOM 0 HG21 VAL A 16 -11.040 -4.325 8.780 1.00 23.34 H new ATOM 0 HG22 VAL A 16 -9.686 -3.939 7.692 1.00 23.34 H new ATOM 0 HG23 VAL A 16 -10.911 -2.702 8.061 1.00 23.34 H new ATOM 233 N ALA A 20 -9.725 -6.334 1.171 1.00 30.33 N ATOM 234 CA ALA A 20 -9.988 -7.760 1.017 1.00 44.33 C ATOM 235 C ALA A 20 -10.720 -8.044 -0.290 1.00 32.50 C ATOM 236 O ALA A 20 -10.997 -9.198 -0.619 1.00 0.11 O ATOM 237 CB ALA A 20 -10.792 -8.279 2.199 1.00 21.41 C ATOM 0 HA ALA A 20 -9.031 -8.280 0.987 1.00 44.33 H new ATOM 0 HB1 ALA A 20 -10.981 -9.345 2.071 1.00 21.41 H new ATOM 0 HB2 ALA A 20 -10.231 -8.118 3.119 1.00 21.41 H new ATOM 0 HB3 ALA A 20 -11.741 -7.746 2.255 1.00 21.41 H new ATOM 243 N SER A 21 -11.032 -6.986 -1.031 1.00 12.00 N ATOM 244 CA SER A 21 -11.737 -7.122 -2.300 1.00 71.42 C ATOM 245 C SER A 21 -10.758 -7.388 -3.440 1.00 1.33 C ATOM 246 O SER A 21 -10.968 -8.284 -4.258 1.00 64.01 O ATOM 247 CB SER A 21 -12.550 -5.860 -2.595 1.00 21.15 C ATOM 248 OG SER A 21 -13.910 -6.175 -2.840 1.00 3.33 O ATOM 0 H SER A 21 -10.808 -6.025 -0.774 1.00 12.00 H new ATOM 0 HA SER A 21 -12.415 -7.972 -2.221 1.00 71.42 H new ATOM 0 HB2 SER A 21 -12.479 -5.173 -1.752 1.00 21.15 H new ATOM 0 HB3 SER A 21 -12.131 -5.347 -3.461 1.00 21.15 H new ATOM 0 HG SER A 21 -14.408 -5.352 -3.024 1.00 3.33 H new ATOM 254 N LEU A 22 -9.688 -6.602 -3.486 1.00 63.13 N ATOM 255 CA LEU A 22 -8.674 -6.751 -4.525 1.00 53.41 C ATOM 256 C LEU A 22 -7.304 -7.024 -3.914 1.00 21.12 C ATOM 257 O LEU A 22 -6.603 -7.950 -4.324 1.00 2.23 O ATOM 258 CB LEU A 22 -8.616 -5.492 -5.392 1.00 55.05 C ATOM 259 CG LEU A 22 -9.956 -4.815 -5.683 1.00 54.02 C ATOM 260 CD1 LEU A 22 -9.759 -3.605 -6.583 1.00 0.11 C ATOM 261 CD2 LEU A 22 -10.926 -5.801 -6.318 1.00 23.50 C ATOM 0 H LEU A 22 -9.500 -5.856 -2.817 1.00 63.13 H new ATOM 0 HA LEU A 22 -8.950 -7.602 -5.148 1.00 53.41 H new ATOM 0 HB2 LEU A 22 -7.965 -4.768 -4.903 1.00 55.05 H new ATOM 0 HB3 LEU A 22 -8.148 -5.751 -6.342 1.00 55.05 H new ATOM 0 HG LEU A 22 -10.381 -4.475 -4.739 1.00 54.02 H new ATOM 0 HD11 LEU A 22 -10.723 -3.136 -6.779 1.00 0.11 H new ATOM 0 HD12 LEU A 22 -9.101 -2.889 -6.091 1.00 0.11 H new ATOM 0 HD13 LEU A 22 -9.311 -3.921 -7.525 1.00 0.11 H new ATOM 0 HD21 LEU A 22 -11.874 -5.301 -6.518 1.00 23.50 H new ATOM 0 HD22 LEU A 22 -10.507 -6.172 -7.253 1.00 23.50 H new ATOM 0 HD23 LEU A 22 -11.093 -6.637 -5.638 1.00 23.50 H new ATOM 273 N CYS A 23 -6.929 -6.214 -2.929 1.00 64.24 N ATOM 274 CA CYS A 23 -5.643 -6.369 -2.259 1.00 52.13 C ATOM 275 C CYS A 23 -5.166 -7.817 -2.325 1.00 50.14 C ATOM 276 O CYS A 23 -5.854 -8.743 -1.896 1.00 25.51 O ATOM 277 CB CYS A 23 -5.748 -5.921 -0.800 1.00 70.11 C ATOM 278 SG CYS A 23 -6.281 -4.192 -0.589 1.00 44.24 S ATOM 0 H CYS A 23 -7.498 -5.444 -2.577 1.00 64.24 H new ATOM 0 HA CYS A 23 -4.915 -5.742 -2.774 1.00 52.13 H new ATOM 0 HB2 CYS A 23 -6.451 -6.572 -0.281 1.00 70.11 H new ATOM 0 HB3 CYS A 23 -4.778 -6.052 -0.320 1.00 70.11 H new ATOM 0 HG CYS A 23 -6.342 -3.908 0.678 1.00 44.24 H new ATOM 283 N PRO A 24 -3.960 -8.018 -2.876 1.00 44.42 N ATOM 284 CA PRO A 24 -3.363 -9.350 -3.011 1.00 43.41 C ATOM 285 C PRO A 24 -3.442 -10.154 -1.718 1.00 44.10 C ATOM 286 O PRO A 24 -3.152 -9.637 -0.638 1.00 13.10 O ATOM 287 CB PRO A 24 -1.904 -9.050 -3.367 1.00 33.53 C ATOM 288 CG PRO A 24 -1.940 -7.710 -4.016 1.00 70.33 C ATOM 289 CD PRO A 24 -3.085 -6.959 -3.409 1.00 71.52 C ATOM 0 HA PRO A 24 -3.881 -9.956 -3.754 1.00 43.41 H new ATOM 0 HB2 PRO A 24 -1.273 -9.042 -2.478 1.00 33.53 H new ATOM 0 HB3 PRO A 24 -1.497 -9.805 -4.040 1.00 33.53 H new ATOM 0 HG2 PRO A 24 -1.002 -7.179 -3.855 1.00 70.33 H new ATOM 0 HG3 PRO A 24 -2.071 -7.807 -5.094 1.00 70.33 H new ATOM 0 HD2 PRO A 24 -2.748 -6.285 -2.621 1.00 71.52 H new ATOM 0 HD3 PRO A 24 -3.601 -6.350 -4.151 1.00 71.52 H new