USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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 Set 1.1: A 12 CYS SG : rot -82:sc= -7.66! USER MOD Set 1.2: A 19 CYS SG : rot 70:sc= -5.73! USER MOD Single : A 9 MET CE :methyl -153:sc= -0.159 (180deg=-0.949) USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 14.936 6.031 -2.043 1.00 0.00 N ATOM 39 CA ILE A 5 14.392 6.769 -0.910 1.00 0.00 C ATOM 40 C ILE A 5 13.310 5.952 -0.213 1.00 0.00 C ATOM 41 O ILE A 5 13.294 5.841 1.014 1.00 0.00 O ATOM 42 CB ILE A 5 13.825 8.116 -1.375 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.877 9.209 -1.141 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.547 8.454 -0.595 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.845 9.669 0.321 1.00 0.00 C ATOM 0 HA ILE A 5 15.197 6.956 -0.199 1.00 0.00 H new ATOM 0 HB ILE A 5 13.580 8.057 -2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.868 8.829 -1.389 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.686 10.055 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.156 9.413 -0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.801 7.677 -0.764 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.775 8.513 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.595 10.444 0.475 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.858 10.068 0.555 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.059 8.822 0.974 1.00 0.00 H new ATOM 57 N PRO A 6 12.415 5.383 -0.970 1.00 0.00 N ATOM 58 CA PRO A 6 11.304 4.559 -0.423 1.00 0.00 C ATOM 59 C PRO A 6 11.839 3.355 0.323 1.00 0.00 C ATOM 60 O PRO A 6 11.186 2.815 1.216 1.00 0.00 O ATOM 61 CB PRO A 6 10.526 4.099 -1.656 1.00 0.00 C ATOM 62 CG PRO A 6 10.942 5.018 -2.757 1.00 0.00 C ATOM 63 CD PRO A 6 12.367 5.457 -2.433 1.00 0.00 C ATOM 0 HA PRO A 6 10.692 5.120 0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.757 3.063 -1.902 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.451 4.154 -1.484 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.901 4.513 -3.722 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.275 5.878 -2.819 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.105 4.801 -2.894 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.569 6.466 -2.792 1.00 0.00 H new ATOM 80 N LEU A 8 15.599 2.344 -0.789 1.00 0.00 N ATOM 81 CA LEU A 8 16.929 2.075 -1.301 1.00 0.00 C ATOM 82 C LEU A 8 17.959 2.673 -0.355 1.00 0.00 C ATOM 83 O LEU A 8 19.165 2.490 -0.525 1.00 0.00 O ATOM 84 CB LEU A 8 17.096 2.652 -2.707 1.00 0.00 C ATOM 85 CG LEU A 8 15.840 2.375 -3.543 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.195 2.436 -5.030 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.278 0.987 -3.214 1.00 0.00 C ATOM 0 HA LEU A 8 17.076 0.997 -1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.274 3.726 -2.649 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.968 2.210 -3.189 1.00 0.00 H new ATOM 0 HG LEU A 8 15.087 3.128 -3.309 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.303 2.239 -5.625 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.581 3.426 -5.271 1.00 0.00 H new ATOM 0 HD13 LEU A 8 16.954 1.686 -5.254 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.387 0.804 -3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.028 0.228 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.019 0.941 -2.156 1.00 0.00 H new ATOM 99 N MET A 9 17.460 3.370 0.656 1.00 0.00 N ATOM 100 CA MET A 9 18.318 3.981 1.658 1.00 0.00 C ATOM 101 C MET A 9 18.272 3.141 2.924 1.00 0.00 C ATOM 102 O MET A 9 19.276 2.972 3.617 1.00 0.00 O ATOM 103 CB MET A 9 17.840 5.397 1.980 1.00 0.00 C ATOM 104 CG MET A 9 16.335 5.505 1.738 1.00 0.00 C ATOM 105 SD MET A 9 15.799 7.204 2.061 1.00 0.00 S ATOM 106 CE MET A 9 16.018 7.175 3.858 1.00 0.00 C ATOM 0 H MET A 9 16.463 3.526 0.803 1.00 0.00 H new ATOM 0 HA MET A 9 19.336 4.032 1.272 1.00 0.00 H new ATOM 0 HB2 MET A 9 18.069 5.640 3.018 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.370 6.119 1.359 1.00 0.00 H new ATOM 0 HG2 MET A 9 16.099 5.226 0.711 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.800 4.813 2.388 1.00 0.00 H new ATOM 0 HE1 MET A 9 15.335 7.889 4.319 1.00 0.00 H new ATOM 0 HE2 MET A 9 15.806 6.174 4.234 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.045 7.445 4.104 1.00 0.00 H new ATOM 128 N GLY A 11 15.419 1.695 6.328 1.00 0.00 N ATOM 129 CA GLY A 11 14.481 2.252 7.302 1.00 0.00 C ATOM 130 C GLY A 11 13.117 2.562 6.686 1.00 0.00 C ATOM 131 O GLY A 11 12.492 3.570 7.016 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.354 1.547 8.124 1.00 0.00 H new ATOM 0 HA3 GLY A 11 14.901 3.164 7.726 1.00 0.00 H new ATOM 135 N CYS A 12 12.660 1.698 5.791 1.00 0.00 N ATOM 136 CA CYS A 12 11.378 1.890 5.135 1.00 0.00 C ATOM 137 C CYS A 12 10.617 0.578 5.054 1.00 0.00 C ATOM 138 O CYS A 12 11.009 -0.424 5.651 1.00 0.00 O ATOM 139 CB CYS A 12 11.611 2.373 3.715 1.00 0.00 C ATOM 140 SG CYS A 12 12.343 1.014 2.783 1.00 0.00 S ATOM 0 H CYS A 12 13.160 0.857 5.503 1.00 0.00 H new ATOM 0 HA CYS A 12 10.805 2.616 5.711 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.672 2.686 3.259 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.272 3.239 3.710 1.00 0.00 H new ATOM 0 HG CYS A 12 13.623 0.974 3.007 1.00 0.00 H new ATOM 145 N GLY A 13 9.549 0.591 4.271 1.00 0.00 N ATOM 146 CA GLY A 13 8.742 -0.598 4.057 1.00 0.00 C ATOM 147 C GLY A 13 8.671 -0.889 2.568 1.00 0.00 C ATOM 148 O GLY A 13 7.979 -1.804 2.132 1.00 0.00 O ATOM 0 H GLY A 13 9.221 1.417 3.771 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.175 -1.447 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.740 -0.450 4.459 1.00 0.00 H new ATOM 152 N TRP A 14 9.400 -0.078 1.804 1.00 0.00 N ATOM 153 CA TRP A 14 9.445 -0.202 0.353 1.00 0.00 C ATOM 154 C TRP A 14 8.915 -1.562 -0.113 1.00 0.00 C ATOM 155 O TRP A 14 7.715 -1.829 -0.033 1.00 0.00 O ATOM 156 CB TRP A 14 10.886 0.018 -0.136 1.00 0.00 C ATOM 157 CG TRP A 14 11.824 -0.964 0.511 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.552 -1.682 1.618 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.172 -1.346 0.098 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.644 -2.486 1.913 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.669 -2.311 1.001 1.00 0.00 C ATOM 162 CE3 TRP A 14 14.000 -0.951 -0.964 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.945 -2.862 0.849 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.281 -1.501 -1.121 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.753 -2.456 -0.218 1.00 0.00 C ATOM 0 H TRP A 14 9.973 0.680 2.174 1.00 0.00 H new ATOM 0 HA TRP A 14 8.797 0.561 -0.079 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.928 -0.092 -1.220 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.202 1.036 0.094 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.633 -1.639 2.184 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.686 -3.127 2.705 1.00 0.00 H new ATOM 0 HE3 TRP A 14 13.646 -0.214 -1.670 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.305 -3.598 1.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.905 -1.184 -1.944 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.739 -2.880 -0.343 1.00 0.00 H new ATOM 176 N LEU A 15 9.802 -2.411 -0.611 1.00 0.00 N ATOM 177 CA LEU A 15 9.406 -3.721 -1.091 1.00 0.00 C ATOM 178 C LEU A 15 9.744 -4.777 -0.044 1.00 0.00 C ATOM 179 O LEU A 15 9.100 -5.822 0.032 1.00 0.00 O ATOM 180 CB LEU A 15 10.146 -4.030 -2.394 1.00 0.00 C ATOM 181 CG LEU A 15 11.503 -3.317 -2.388 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.422 -3.971 -3.418 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.319 -1.832 -2.734 1.00 0.00 C ATOM 0 H LEU A 15 10.799 -2.214 -0.692 1.00 0.00 H new ATOM 0 HA LEU A 15 8.331 -3.731 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.288 -5.106 -2.499 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.554 -3.702 -3.248 1.00 0.00 H new ATOM 0 HG LEU A 15 11.946 -3.398 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.388 -3.466 -3.416 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.561 -5.022 -3.166 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.973 -3.892 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.289 -1.334 -2.727 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.872 -1.742 -3.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.666 -1.365 -1.997 1.00 0.00 H new ATOM 206 N GLY A 17 10.175 -4.030 3.555 1.00 0.00 N ATOM 207 CA GLY A 17 9.298 -3.827 4.703 1.00 0.00 C ATOM 208 C GLY A 17 10.077 -3.273 5.888 1.00 0.00 C ATOM 209 O GLY A 17 9.821 -2.163 6.352 1.00 0.00 O ATOM 0 HA2 GLY A 17 8.496 -3.139 4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.829 -4.771 4.980 1.00 0.00 H new ATOM 213 N LEU A 18 11.035 -4.054 6.371 1.00 0.00 N ATOM 214 CA LEU A 18 11.857 -3.628 7.494 1.00 0.00 C ATOM 215 C LEU A 18 13.142 -2.986 6.984 1.00 0.00 C ATOM 216 O LEU A 18 13.964 -2.503 7.763 1.00 0.00 O ATOM 217 CB LEU A 18 12.191 -4.829 8.383 1.00 0.00 C ATOM 218 CG LEU A 18 13.017 -4.365 9.583 1.00 0.00 C ATOM 219 CD1 LEU A 18 12.247 -3.282 10.342 1.00 0.00 C ATOM 220 CD2 LEU A 18 13.272 -5.553 10.512 1.00 0.00 C ATOM 0 H LEU A 18 11.260 -4.979 6.005 1.00 0.00 H new ATOM 0 HA LEU A 18 11.303 -2.896 8.081 1.00 0.00 H new ATOM 0 HB2 LEU A 18 11.273 -5.308 8.724 1.00 0.00 H new ATOM 0 HB3 LEU A 18 12.746 -5.573 7.812 1.00 0.00 H new ATOM 0 HG LEU A 18 13.968 -3.961 9.237 1.00 0.00 H new ATOM 0 HD11 LEU A 18 12.835 -2.950 11.198 1.00 0.00 H new ATOM 0 HD12 LEU A 18 12.061 -2.436 9.680 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.297 -3.687 10.689 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.861 -5.225 11.369 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.320 -5.955 10.859 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.817 -6.327 9.972 1.00 0.00 H new ATOM 232 N CYS A 19 13.304 -2.995 5.664 1.00 0.00 N ATOM 233 CA CYS A 19 14.488 -2.420 5.038 1.00 0.00 C ATOM 234 C CYS A 19 15.697 -3.320 5.265 1.00 0.00 C ATOM 235 O CYS A 19 16.625 -2.962 5.990 1.00 0.00 O ATOM 236 CB CYS A 19 14.763 -1.027 5.600 1.00 0.00 C ATOM 237 SG CYS A 19 14.655 0.189 4.263 1.00 0.00 S ATOM 0 H CYS A 19 12.631 -3.394 5.009 1.00 0.00 H new ATOM 0 HA CYS A 19 14.306 -2.338 3.966 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.042 -0.789 6.383 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.752 -0.995 6.057 1.00 0.00 H new ATOM 0 HG CYS A 19 13.418 0.306 3.882 1.00 0.00 H new ATOM 242 N VAL A 20 15.669 -4.491 4.643 1.00 0.00 N ATOM 243 CA VAL A 20 16.759 -5.447 4.779 1.00 0.00 C ATOM 244 C VAL A 20 18.050 -4.870 4.205 1.00 0.00 C ATOM 245 O VAL A 20 19.116 -4.987 4.812 1.00 0.00 O ATOM 246 CB VAL A 20 16.400 -6.741 4.044 1.00 0.00 C ATOM 247 CG1 VAL A 20 17.378 -7.845 4.445 1.00 0.00 C ATOM 248 CG2 VAL A 20 14.974 -7.155 4.417 1.00 0.00 C ATOM 0 H VAL A 20 14.906 -4.801 4.041 1.00 0.00 H new ATOM 0 HA VAL A 20 16.912 -5.658 5.837 1.00 0.00 H new ATOM 0 HB VAL A 20 16.462 -6.580 2.968 1.00 0.00 H new ATOM 0 HG11 VAL A 20 17.122 -8.766 3.921 1.00 0.00 H new ATOM 0 HG12 VAL A 20 18.392 -7.547 4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.318 -8.011 5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.714 -8.076 3.896 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.912 -7.317 5.493 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.279 -6.367 4.128 1.00 0.00 H new ATOM 258 N ARG A 21 17.946 -4.249 3.036 1.00 0.00 N ATOM 259 CA ARG A 21 19.112 -3.656 2.390 1.00 0.00 C ATOM 260 C ARG A 21 19.638 -2.483 3.208 1.00 0.00 C ATOM 261 O ARG A 21 18.870 -1.568 3.457 1.00 0.00 O ATOM 262 CB ARG A 21 18.742 -3.178 0.984 1.00 0.00 C ATOM 263 CG ARG A 21 19.990 -2.638 0.284 1.00 0.00 C ATOM 264 CD ARG A 21 19.615 -2.127 -1.110 1.00 0.00 C ATOM 265 NE ARG A 21 19.210 -3.238 -1.961 1.00 0.00 N ATOM 266 CZ ARG A 21 18.827 -3.036 -3.219 1.00 0.00 C ATOM 267 NH1 ARG A 21 18.812 -1.826 -3.710 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 18.467 -4.046 -3.962 1.00 0.00 N ATOM 269 OXT ARG A 21 20.803 -2.514 3.572 1.00 0.00 O ATOM 0 H ARG A 21 17.073 -4.143 2.519 1.00 0.00 H new ATOM 0 HA ARG A 21 19.892 -4.414 2.322 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.317 -4.000 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 21 17.979 -2.401 1.041 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.429 -1.832 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 21 20.743 -3.422 0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 21 18.804 -1.403 -1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 21 20.464 -1.609 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 21 19.220 -4.187 -1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 21 19.094 -1.036 -3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.518 -1.671 -4.674 1.00 0.00 H new ATOM 0 HH21 ARG A 21 18.479 -4.991 -3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 21 18.173 -3.891 -4.926 1.00 0.00 H new