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 Single : A 9 MET CE :methyl -156:sc= -0.119 (180deg=-0.884) USER MOD Single : A 12 CYS SG : rot -139:sc= -2.59! USER MOD Single : A 19 CYS SG : rot 168:sc= -0.521! USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 13.829 6.255 -1.514 1.00 0.00 N ATOM 39 CA ILE A 5 13.235 6.790 -0.285 1.00 0.00 C ATOM 40 C ILE A 5 12.197 5.842 0.325 1.00 0.00 C ATOM 41 O ILE A 5 11.986 5.856 1.537 1.00 0.00 O ATOM 42 CB ILE A 5 12.589 8.151 -0.523 1.00 0.00 C ATOM 43 CG1 ILE A 5 13.636 9.120 -1.084 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.064 8.689 0.808 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.617 9.486 0.023 1.00 0.00 C ATOM 0 HA ILE A 5 14.059 6.898 0.421 1.00 0.00 H new ATOM 0 HB ILE A 5 11.768 8.052 -1.234 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.165 8.661 -1.919 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.151 10.017 -1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.600 9.662 0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.326 7.997 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.891 8.792 1.511 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.366 10.175 -0.368 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.079 9.961 0.843 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.109 8.584 0.386 1.00 0.00 H new ATOM 57 N PRO A 6 11.552 5.023 -0.464 1.00 0.00 N ATOM 58 CA PRO A 6 10.539 4.079 0.059 1.00 0.00 C ATOM 59 C PRO A 6 11.191 2.976 0.860 1.00 0.00 C ATOM 60 O PRO A 6 10.508 2.136 1.440 1.00 0.00 O ATOM 61 CB PRO A 6 9.841 3.512 -1.177 1.00 0.00 C ATOM 62 CG PRO A 6 10.657 3.913 -2.365 1.00 0.00 C ATOM 63 CD PRO A 6 11.718 4.909 -1.913 1.00 0.00 C ATOM 0 HA PRO A 6 9.837 4.572 0.732 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.763 2.427 -1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.826 3.900 -1.258 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.127 3.038 -2.814 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.020 4.360 -3.128 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.719 4.560 -2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.584 5.874 -2.401 1.00 0.00 H new ATOM 80 N LEU A 8 14.909 2.379 -0.172 1.00 0.00 N ATOM 81 CA LEU A 8 16.153 2.106 -0.877 1.00 0.00 C ATOM 82 C LEU A 8 17.306 2.635 -0.035 1.00 0.00 C ATOM 83 O LEU A 8 18.439 2.160 -0.122 1.00 0.00 O ATOM 84 CB LEU A 8 16.164 2.768 -2.257 1.00 0.00 C ATOM 85 CG LEU A 8 14.875 2.425 -3.012 1.00 0.00 C ATOM 86 CD1 LEU A 8 14.989 2.899 -4.462 1.00 0.00 C ATOM 87 CD2 LEU A 8 14.640 0.914 -2.995 1.00 0.00 C ATOM 0 HA LEU A 8 16.253 1.031 -1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 8 16.256 3.849 -2.150 1.00 0.00 H new ATOM 0 HB3 LEU A 8 17.030 2.429 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 8 14.038 2.924 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 8 14.072 2.655 -4.998 1.00 0.00 H new ATOM 0 HD12 LEU A 8 15.144 3.978 -4.481 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.833 2.403 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.722 0.683 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 8 15.479 0.410 -3.474 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.552 0.571 -1.964 1.00 0.00 H new ATOM 99 N MET A 9 16.986 3.622 0.798 1.00 0.00 N ATOM 100 CA MET A 9 17.971 4.227 1.687 1.00 0.00 C ATOM 101 C MET A 9 18.333 3.249 2.800 1.00 0.00 C ATOM 102 O MET A 9 19.509 2.992 3.062 1.00 0.00 O ATOM 103 CB MET A 9 17.399 5.509 2.297 1.00 0.00 C ATOM 104 CG MET A 9 16.440 6.181 1.308 1.00 0.00 C ATOM 105 SD MET A 9 17.320 6.540 -0.233 1.00 0.00 S ATOM 106 CE MET A 9 18.373 7.864 0.414 1.00 0.00 C ATOM 0 H MET A 9 16.050 4.020 0.875 1.00 0.00 H new ATOM 0 HA MET A 9 18.867 4.468 1.115 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.874 5.277 3.224 1.00 0.00 H new ATOM 0 HB3 MET A 9 18.209 6.193 2.552 1.00 0.00 H new ATOM 0 HG2 MET A 9 15.589 5.530 1.110 1.00 0.00 H new ATOM 0 HG3 MET A 9 16.044 7.102 1.737 1.00 0.00 H new ATOM 0 HE1 MET A 9 18.684 8.514 -0.404 1.00 0.00 H new ATOM 0 HE2 MET A 9 17.816 8.446 1.148 1.00 0.00 H new ATOM 0 HE3 MET A 9 19.253 7.430 0.888 1.00 0.00 H new ATOM 128 N GLY A 11 15.470 2.478 5.593 1.00 0.00 N ATOM 129 CA GLY A 11 14.640 2.877 6.724 1.00 0.00 C ATOM 130 C GLY A 11 13.205 3.149 6.280 1.00 0.00 C ATOM 131 O GLY A 11 12.703 4.266 6.419 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.648 2.092 7.480 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.057 3.771 7.188 1.00 0.00 H new ATOM 135 N CYS A 12 12.549 2.124 5.741 1.00 0.00 N ATOM 136 CA CYS A 12 11.172 2.269 5.275 1.00 0.00 C ATOM 137 C CYS A 12 10.431 0.939 5.325 1.00 0.00 C ATOM 138 O CYS A 12 10.694 0.085 6.171 1.00 0.00 O ATOM 139 CB CYS A 12 11.153 2.742 3.827 1.00 0.00 C ATOM 140 SG CYS A 12 12.546 3.835 3.503 1.00 0.00 S ATOM 0 H CYS A 12 12.944 1.192 5.617 1.00 0.00 H new ATOM 0 HA CYS A 12 10.687 2.993 5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.193 1.883 3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.218 3.263 3.621 1.00 0.00 H new ATOM 0 HG CYS A 12 12.157 4.824 2.755 1.00 0.00 H new ATOM 145 N GLY A 13 9.517 0.782 4.374 1.00 0.00 N ATOM 146 CA GLY A 13 8.732 -0.430 4.234 1.00 0.00 C ATOM 147 C GLY A 13 8.700 -0.826 2.765 1.00 0.00 C ATOM 148 O GLY A 13 7.815 -1.560 2.323 1.00 0.00 O ATOM 0 H GLY A 13 9.302 1.496 3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 13 9.166 -1.232 4.832 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.719 -0.269 4.604 1.00 0.00 H new ATOM 152 N TRP A 14 9.682 -0.316 2.017 1.00 0.00 N ATOM 153 CA TRP A 14 9.789 -0.597 0.588 1.00 0.00 C ATOM 154 C TRP A 14 9.497 -2.072 0.324 1.00 0.00 C ATOM 155 O TRP A 14 9.242 -2.837 1.252 1.00 0.00 O ATOM 156 CB TRP A 14 11.208 -0.251 0.098 1.00 0.00 C ATOM 157 CG TRP A 14 12.194 -1.134 0.796 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.898 -1.907 1.852 1.00 0.00 C ATOM 159 CD2 TRP A 14 13.605 -1.357 0.507 1.00 0.00 C ATOM 160 NE1 TRP A 14 13.033 -2.594 2.243 1.00 0.00 N ATOM 161 CE2 TRP A 14 14.113 -2.289 1.443 1.00 0.00 C ATOM 162 CE3 TRP A 14 14.486 -0.850 -0.460 1.00 0.00 C ATOM 163 CZ2 TRP A 14 15.447 -2.699 1.417 1.00 0.00 C ATOM 164 CZ3 TRP A 14 15.827 -1.260 -0.491 1.00 0.00 C ATOM 165 CH2 TRP A 14 16.307 -2.183 0.444 1.00 0.00 C ATOM 0 H TRP A 14 10.414 0.294 2.381 1.00 0.00 H new ATOM 0 HA TRP A 14 9.063 0.011 0.048 1.00 0.00 H new ATOM 0 HB2 TRP A 14 11.278 -0.389 -0.981 1.00 0.00 H new ATOM 0 HB3 TRP A 14 11.431 0.796 0.301 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.928 -1.981 2.322 1.00 0.00 H new ATOM 0 HE1 TRP A 14 13.067 -3.246 3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 14 14.128 -0.137 -1.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.812 -3.410 2.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 16.493 -0.861 -1.241 1.00 0.00 H new ATOM 0 HH2 TRP A 14 17.340 -2.496 0.414 1.00 0.00 H new ATOM 176 N LEU A 15 9.539 -2.463 -0.941 1.00 0.00 N ATOM 177 CA LEU A 15 9.280 -3.852 -1.309 1.00 0.00 C ATOM 178 C LEU A 15 9.666 -4.793 -0.166 1.00 0.00 C ATOM 179 O LEU A 15 9.000 -5.800 0.071 1.00 0.00 O ATOM 180 CB LEU A 15 10.086 -4.212 -2.559 1.00 0.00 C ATOM 181 CG LEU A 15 11.569 -3.957 -2.292 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.402 -4.542 -3.428 1.00 0.00 C ATOM 183 CD2 LEU A 15 11.824 -2.452 -2.195 1.00 0.00 C ATOM 0 H LEU A 15 9.748 -1.846 -1.726 1.00 0.00 H new ATOM 0 HA LEU A 15 8.215 -3.965 -1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.926 -5.258 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.749 -3.616 -3.407 1.00 0.00 H new ATOM 0 HG LEU A 15 11.852 -4.433 -1.353 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.459 -4.359 -3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.226 -5.616 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.117 -4.070 -4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.882 -2.274 -2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.538 -1.973 -3.132 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.233 -2.035 -1.379 1.00 0.00 H new ATOM 206 N GLY A 17 10.385 -3.983 3.514 1.00 0.00 N ATOM 207 CA GLY A 17 9.549 -3.766 4.686 1.00 0.00 C ATOM 208 C GLY A 17 10.385 -3.276 5.862 1.00 0.00 C ATOM 209 O GLY A 17 10.119 -2.215 6.428 1.00 0.00 O ATOM 0 HA2 GLY A 17 8.774 -3.035 4.455 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.043 -4.693 4.955 1.00 0.00 H new ATOM 213 N LEU A 18 11.400 -4.054 6.221 1.00 0.00 N ATOM 214 CA LEU A 18 12.278 -3.691 7.329 1.00 0.00 C ATOM 215 C LEU A 18 13.588 -3.106 6.803 1.00 0.00 C ATOM 216 O LEU A 18 14.472 -2.738 7.579 1.00 0.00 O ATOM 217 CB LEU A 18 12.568 -4.924 8.189 1.00 0.00 C ATOM 218 CG LEU A 18 11.278 -5.393 8.864 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.504 -6.762 9.509 1.00 0.00 C ATOM 220 CD2 LEU A 18 10.870 -4.388 9.943 1.00 0.00 C ATOM 0 H LEU A 18 11.635 -4.935 5.764 1.00 0.00 H new ATOM 0 HA LEU A 18 11.778 -2.937 7.937 1.00 0.00 H new ATOM 0 HB2 LEU A 18 12.978 -5.723 7.571 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.319 -4.686 8.942 1.00 0.00 H new ATOM 0 HG LEU A 18 10.488 -5.468 8.117 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.584 -7.094 9.989 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.794 -7.482 8.743 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.296 -6.687 10.254 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.951 -4.723 10.423 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.662 -4.312 10.688 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.706 -3.411 9.487 1.00 0.00 H new ATOM 232 N CYS A 19 13.703 -3.030 5.481 1.00 0.00 N ATOM 233 CA CYS A 19 14.907 -2.496 4.848 1.00 0.00 C ATOM 234 C CYS A 19 16.033 -3.519 4.901 1.00 0.00 C ATOM 235 O CYS A 19 16.886 -3.475 5.788 1.00 0.00 O ATOM 236 CB CYS A 19 15.351 -1.205 5.537 1.00 0.00 C ATOM 237 SG CYS A 19 15.250 0.163 4.356 1.00 0.00 S ATOM 0 H CYS A 19 12.980 -3.330 4.827 1.00 0.00 H new ATOM 0 HA CYS A 19 14.673 -2.277 3.806 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.718 -1.003 6.401 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.371 -1.308 5.907 1.00 0.00 H new ATOM 0 HG CYS A 19 15.380 1.292 4.987 1.00 0.00 H new ATOM 242 N VAL A 20 16.026 -4.440 3.947 1.00 0.00 N ATOM 243 CA VAL A 20 17.048 -5.477 3.887 1.00 0.00 C ATOM 244 C VAL A 20 18.427 -4.856 3.689 1.00 0.00 C ATOM 245 O VAL A 20 19.389 -5.230 4.357 1.00 0.00 O ATOM 246 CB VAL A 20 16.747 -6.432 2.733 1.00 0.00 C ATOM 247 CG1 VAL A 20 17.872 -7.462 2.612 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.421 -7.150 2.999 1.00 0.00 C ATOM 0 H VAL A 20 15.327 -4.491 3.206 1.00 0.00 H new ATOM 0 HA VAL A 20 17.042 -6.027 4.828 1.00 0.00 H new ATOM 0 HB VAL A 20 16.675 -5.867 1.804 1.00 0.00 H new ATOM 0 HG11 VAL A 20 17.655 -8.142 1.788 1.00 0.00 H new ATOM 0 HG12 VAL A 20 18.815 -6.950 2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.948 -8.029 3.540 1.00 0.00 H new ATOM 0 HG21 VAL A 20 15.205 -7.832 2.176 1.00 0.00 H new ATOM 0 HG22 VAL A 20 15.493 -7.714 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 20 14.620 -6.416 3.082 1.00 0.00 H new ATOM 258 N ARG A 21 18.511 -3.903 2.766 1.00 0.00 N ATOM 259 CA ARG A 21 19.776 -3.233 2.486 1.00 0.00 C ATOM 260 C ARG A 21 20.155 -2.301 3.632 1.00 0.00 C ATOM 261 O ARG A 21 20.646 -2.795 4.634 1.00 0.00 O ATOM 262 CB ARG A 21 19.665 -2.432 1.187 1.00 0.00 C ATOM 263 CG ARG A 21 19.564 -3.394 0.002 1.00 0.00 C ATOM 264 CD ARG A 21 19.410 -2.596 -1.293 1.00 0.00 C ATOM 265 NE ARG A 21 19.293 -3.501 -2.430 1.00 0.00 N ATOM 266 CZ ARG A 21 19.120 -3.038 -3.665 1.00 0.00 C ATOM 267 NH1 ARG A 21 19.057 -1.751 -3.876 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 19.006 -3.870 -4.663 1.00 0.00 N ATOM 269 OXT ARG A 21 19.948 -1.107 3.491 1.00 0.00 O ATOM 0 H ARG A 21 17.724 -3.579 2.203 1.00 0.00 H new ATOM 0 HA ARG A 21 20.552 -3.991 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 21 18.788 -1.785 1.220 1.00 0.00 H new ATOM 0 HB3 ARG A 21 20.534 -1.785 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 21 20.455 -4.020 -0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 21 18.712 -4.061 0.134 1.00 0.00 H new ATOM 0 HD2 ARG A 21 18.528 -1.959 -1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 21 20.269 -1.939 -1.428 1.00 0.00 H new ATOM 0 HE ARG A 21 19.345 -4.508 -2.276 1.00 0.00 H new ATOM 0 HH11 ARG A 21 19.140 -1.101 -3.094 1.00 0.00 H new ATOM 0 HH12 ARG A 21 18.924 -1.395 -4.823 1.00 0.00 H new ATOM 0 HH21 ARG A 21 19.049 -4.875 -4.496 1.00 0.00 H new ATOM 0 HH22 ARG A 21 18.873 -3.515 -5.610 1.00 0.00 H new