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 150:sc= -0.178 (180deg=-1.18) USER MOD Single : A 12 CYS SG : rot 38:sc= -11.1! USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N ILE A 5 15.013 6.066 -2.132 1.00 0.00 N ATOM 39 CA ILE A 5 14.304 6.757 -1.056 1.00 0.00 C ATOM 40 C ILE A 5 13.158 5.905 -0.524 1.00 0.00 C ATOM 41 O ILE A 5 12.949 5.820 0.686 1.00 0.00 O ATOM 42 CB ILE A 5 13.764 8.108 -1.537 1.00 0.00 C ATOM 43 CG1 ILE A 5 14.800 9.208 -1.240 1.00 0.00 C ATOM 44 CG2 ILE A 5 12.452 8.434 -0.815 1.00 0.00 C ATOM 45 CD1 ILE A 5 14.639 9.722 0.196 1.00 0.00 C ATOM 0 HA ILE A 5 15.017 6.930 -0.250 1.00 0.00 H new ATOM 0 HB ILE A 5 13.578 8.058 -2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.807 8.815 -1.382 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.677 10.031 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.075 9.396 -1.162 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.717 7.658 -1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.630 8.481 0.259 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.379 10.499 0.389 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.638 10.134 0.325 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.786 8.899 0.896 1.00 0.00 H new ATOM 57 N PRO A 6 12.416 5.287 -1.397 1.00 0.00 N ATOM 58 CA PRO A 6 11.264 4.438 -0.997 1.00 0.00 C ATOM 59 C PRO A 6 11.712 3.345 -0.057 1.00 0.00 C ATOM 60 O PRO A 6 10.971 2.930 0.831 1.00 0.00 O ATOM 61 CB PRO A 6 10.763 3.834 -2.305 1.00 0.00 C ATOM 62 CG PRO A 6 11.294 4.722 -3.382 1.00 0.00 C ATOM 63 CD PRO A 6 12.594 5.319 -2.851 1.00 0.00 C ATOM 0 HA PRO A 6 10.494 5.006 -0.475 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.120 2.811 -2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.674 3.796 -2.328 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.472 4.158 -4.297 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.578 5.507 -3.626 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.460 4.735 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.747 6.335 -3.214 1.00 0.00 H new ATOM 80 N LEU A 8 15.514 2.192 -0.738 1.00 0.00 N ATOM 81 CA LEU A 8 16.923 2.009 -1.045 1.00 0.00 C ATOM 82 C LEU A 8 17.761 2.581 0.088 1.00 0.00 C ATOM 83 O LEU A 8 18.908 2.187 0.299 1.00 0.00 O ATOM 84 CB LEU A 8 17.266 2.717 -2.356 1.00 0.00 C ATOM 85 CG LEU A 8 16.181 2.417 -3.395 1.00 0.00 C ATOM 86 CD1 LEU A 8 16.726 2.673 -4.800 1.00 0.00 C ATOM 87 CD2 LEU A 8 15.733 0.954 -3.287 1.00 0.00 C ATOM 0 HA LEU A 8 17.137 0.946 -1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 8 17.341 3.792 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 8 18.237 2.381 -2.720 1.00 0.00 H new ATOM 0 HG LEU A 8 15.328 3.069 -3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.951 2.458 -5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 8 17.031 3.716 -4.888 1.00 0.00 H new ATOM 0 HD13 LEU A 8 17.586 2.028 -4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 8 14.962 0.754 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 8 16.586 0.298 -3.463 1.00 0.00 H new ATOM 0 HD23 LEU A 8 15.333 0.769 -2.290 1.00 0.00 H new ATOM 99 N MET A 9 17.162 3.520 0.806 1.00 0.00 N ATOM 100 CA MET A 9 17.829 4.168 1.923 1.00 0.00 C ATOM 101 C MET A 9 18.133 3.156 3.023 1.00 0.00 C ATOM 102 O MET A 9 19.198 3.195 3.639 1.00 0.00 O ATOM 103 CB MET A 9 16.923 5.271 2.468 1.00 0.00 C ATOM 104 CG MET A 9 16.489 6.167 1.313 1.00 0.00 C ATOM 105 SD MET A 9 15.518 7.550 1.960 1.00 0.00 S ATOM 106 CE MET A 9 16.882 8.424 2.769 1.00 0.00 C ATOM 0 H MET A 9 16.212 3.850 0.633 1.00 0.00 H new ATOM 0 HA MET A 9 18.771 4.596 1.581 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.051 4.836 2.956 1.00 0.00 H new ATOM 0 HB3 MET A 9 17.451 5.856 3.221 1.00 0.00 H new ATOM 0 HG2 MET A 9 17.363 6.540 0.779 1.00 0.00 H new ATOM 0 HG3 MET A 9 15.898 5.596 0.597 1.00 0.00 H new ATOM 0 HE1 MET A 9 16.678 9.495 2.770 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.981 8.072 3.796 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.809 8.232 2.229 1.00 0.00 H new ATOM 128 N GLY A 11 15.428 2.125 5.391 1.00 0.00 N ATOM 129 CA GLY A 11 14.633 2.489 6.544 1.00 0.00 C ATOM 130 C GLY A 11 13.192 2.814 6.161 1.00 0.00 C ATOM 131 O GLY A 11 12.685 3.890 6.474 1.00 0.00 O ATOM 0 HA2 GLY A 11 14.642 1.671 7.264 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.081 3.352 7.037 1.00 0.00 H new ATOM 135 N CYS A 12 12.542 1.879 5.478 1.00 0.00 N ATOM 136 CA CYS A 12 11.162 2.077 5.051 1.00 0.00 C ATOM 137 C CYS A 12 10.398 0.762 5.069 1.00 0.00 C ATOM 138 O CYS A 12 10.756 -0.174 5.782 1.00 0.00 O ATOM 139 CB CYS A 12 11.147 2.593 3.625 1.00 0.00 C ATOM 140 SG CYS A 12 11.761 1.280 2.559 1.00 0.00 S ATOM 0 H CYS A 12 12.945 0.981 5.209 1.00 0.00 H new ATOM 0 HA CYS A 12 10.695 2.787 5.734 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.137 2.881 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.771 3.482 3.534 1.00 0.00 H new ATOM 0 HG CYS A 12 11.322 0.133 2.986 1.00 0.00 H new ATOM 145 N GLY A 13 9.359 0.704 4.244 1.00 0.00 N ATOM 146 CA GLY A 13 8.546 -0.494 4.116 1.00 0.00 C ATOM 147 C GLY A 13 8.475 -0.905 2.653 1.00 0.00 C ATOM 148 O GLY A 13 7.915 -1.946 2.314 1.00 0.00 O ATOM 0 H GLY A 13 9.061 1.479 3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.973 -1.301 4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.544 -0.309 4.502 1.00 0.00 H new ATOM 152 N TRP A 14 9.052 -0.061 1.798 1.00 0.00 N ATOM 153 CA TRP A 14 9.068 -0.295 0.357 1.00 0.00 C ATOM 154 C TRP A 14 8.670 -1.737 0.015 1.00 0.00 C ATOM 155 O TRP A 14 7.509 -2.119 0.163 1.00 0.00 O ATOM 156 CB TRP A 14 10.463 0.039 -0.208 1.00 0.00 C ATOM 157 CG TRP A 14 11.509 -0.832 0.420 1.00 0.00 C ATOM 158 CD1 TRP A 14 11.418 -1.382 1.642 1.00 0.00 C ATOM 159 CD2 TRP A 14 12.792 -1.268 -0.130 1.00 0.00 C ATOM 160 NE1 TRP A 14 12.561 -2.123 1.892 1.00 0.00 N ATOM 161 CE2 TRP A 14 13.438 -2.083 0.828 1.00 0.00 C ATOM 162 CE3 TRP A 14 13.451 -1.031 -1.352 1.00 0.00 C ATOM 163 CZ2 TRP A 14 14.692 -2.645 0.584 1.00 0.00 C ATOM 164 CZ3 TRP A 14 14.712 -1.596 -1.601 1.00 0.00 C ATOM 165 CH2 TRP A 14 15.332 -2.401 -0.635 1.00 0.00 C ATOM 0 H TRP A 14 9.519 0.800 2.084 1.00 0.00 H new ATOM 0 HA TRP A 14 8.330 0.360 -0.106 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.467 -0.101 -1.289 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.695 1.088 -0.022 1.00 0.00 H new ATOM 0 HD1 TRP A 14 10.586 -1.265 2.321 1.00 0.00 H new ATOM 0 HE1 TRP A 14 12.733 -2.636 2.757 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.983 -0.411 -2.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 15.165 -3.264 1.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 15.207 -1.409 -2.542 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.302 -2.832 -0.832 1.00 0.00 H new ATOM 176 N LEU A 15 9.626 -2.520 -0.465 1.00 0.00 N ATOM 177 CA LEU A 15 9.366 -3.898 -0.844 1.00 0.00 C ATOM 178 C LEU A 15 9.906 -4.849 0.223 1.00 0.00 C ATOM 179 O LEU A 15 9.369 -5.938 0.427 1.00 0.00 O ATOM 180 CB LEU A 15 10.054 -4.184 -2.181 1.00 0.00 C ATOM 181 CG LEU A 15 11.236 -3.222 -2.359 1.00 0.00 C ATOM 182 CD1 LEU A 15 12.201 -3.787 -3.397 1.00 0.00 C ATOM 183 CD2 LEU A 15 10.731 -1.846 -2.819 1.00 0.00 C ATOM 0 H LEU A 15 10.592 -2.221 -0.601 1.00 0.00 H new ATOM 0 HA LEU A 15 8.291 -4.051 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.403 -5.216 -2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.346 -4.064 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 15 11.751 -3.110 -1.405 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.041 -3.103 -3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.570 -4.756 -3.062 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.683 -3.905 -4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.577 -1.170 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.208 -1.950 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.049 -1.440 -2.072 1.00 0.00 H new ATOM 206 N GLY A 17 10.793 -3.946 3.830 1.00 0.00 N ATOM 207 CA GLY A 17 10.018 -3.768 5.049 1.00 0.00 C ATOM 208 C GLY A 17 10.886 -3.234 6.184 1.00 0.00 C ATOM 209 O GLY A 17 10.621 -2.167 6.733 1.00 0.00 O ATOM 0 HA2 GLY A 17 9.195 -3.078 4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.575 -4.720 5.343 1.00 0.00 H new ATOM 213 N LEU A 18 11.921 -3.989 6.536 1.00 0.00 N ATOM 214 CA LEU A 18 12.819 -3.582 7.612 1.00 0.00 C ATOM 215 C LEU A 18 14.210 -3.265 7.074 1.00 0.00 C ATOM 216 O LEU A 18 15.112 -2.910 7.832 1.00 0.00 O ATOM 217 CB LEU A 18 12.914 -4.692 8.660 1.00 0.00 C ATOM 218 CG LEU A 18 11.537 -4.915 9.287 1.00 0.00 C ATOM 219 CD1 LEU A 18 11.604 -6.087 10.268 1.00 0.00 C ATOM 220 CD2 LEU A 18 11.109 -3.650 10.035 1.00 0.00 C ATOM 0 H LEU A 18 12.158 -4.879 6.097 1.00 0.00 H new ATOM 0 HA LEU A 18 12.413 -2.680 8.070 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.270 -5.613 8.199 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.637 -4.421 9.429 1.00 0.00 H new ATOM 0 HG LEU A 18 10.814 -5.139 8.503 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.622 -6.245 10.714 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.911 -6.988 9.737 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.327 -5.864 11.052 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.128 -3.807 10.483 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.834 -3.428 10.818 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.060 -2.814 9.338 1.00 0.00 H new ATOM 232 N CYS A 19 14.382 -3.405 5.763 1.00 0.00 N ATOM 233 CA CYS A 19 15.673 -3.142 5.138 1.00 0.00 C ATOM 234 C CYS A 19 16.586 -4.351 5.289 1.00 0.00 C ATOM 235 O CYS A 19 17.484 -4.363 6.131 1.00 0.00 O ATOM 236 CB CYS A 19 16.338 -1.920 5.775 1.00 0.00 C ATOM 237 SG CYS A 19 17.750 -1.416 4.759 1.00 0.00 S ATOM 0 H CYS A 19 13.649 -3.697 5.117 1.00 0.00 H new ATOM 0 HA CYS A 19 15.506 -2.945 4.079 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.622 -1.102 5.856 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.668 -2.156 6.787 1.00 0.00 H new ATOM 0 HG CYS A 19 18.320 -0.376 5.293 1.00 0.00 H new ATOM 242 N VAL A 20 16.351 -5.367 4.467 1.00 0.00 N ATOM 243 CA VAL A 20 17.157 -6.580 4.518 1.00 0.00 C ATOM 244 C VAL A 20 18.057 -6.681 3.291 1.00 0.00 C ATOM 245 O VAL A 20 18.976 -7.499 3.256 1.00 0.00 O ATOM 246 CB VAL A 20 16.243 -7.801 4.587 1.00 0.00 C ATOM 247 CG1 VAL A 20 15.578 -7.861 5.963 1.00 0.00 C ATOM 248 CG2 VAL A 20 15.163 -7.688 3.508 1.00 0.00 C ATOM 0 H VAL A 20 15.614 -5.375 3.762 1.00 0.00 H new ATOM 0 HA VAL A 20 17.786 -6.542 5.408 1.00 0.00 H new ATOM 0 HB VAL A 20 16.830 -8.705 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 20 14.925 -8.732 6.014 1.00 0.00 H new ATOM 0 HG12 VAL A 20 16.344 -7.936 6.734 1.00 0.00 H new ATOM 0 HG13 VAL A 20 14.990 -6.957 6.123 1.00 0.00 H new ATOM 0 HG21 VAL A 20 14.509 -8.559 3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 20 14.576 -6.784 3.674 1.00 0.00 H new ATOM 0 HG23 VAL A 20 15.633 -7.640 2.526 1.00 0.00 H new ATOM 258 N ARG A 21 17.787 -5.840 2.295 1.00 0.00 N ATOM 259 CA ARG A 21 18.577 -5.832 1.068 1.00 0.00 C ATOM 260 C ARG A 21 19.353 -7.136 0.906 1.00 0.00 C ATOM 261 O ARG A 21 20.539 -7.068 0.628 1.00 0.00 O ATOM 262 CB ARG A 21 19.551 -4.653 1.089 1.00 0.00 C ATOM 263 CG ARG A 21 20.434 -4.744 2.335 1.00 0.00 C ATOM 264 CD ARG A 21 21.366 -3.534 2.392 1.00 0.00 C ATOM 265 NE ARG A 21 22.314 -3.571 1.283 1.00 0.00 N ATOM 266 CZ ARG A 21 23.440 -4.271 1.366 1.00 0.00 C ATOM 267 NH1 ARG A 21 23.714 -4.937 2.454 1.00 0.00 N1+ ATOM 268 NH2 ARG A 21 24.272 -4.289 0.362 1.00 0.00 N ATOM 269 OXT ARG A 21 18.749 -8.185 1.063 1.00 0.00 O ATOM 0 H ARG A 21 17.029 -5.157 2.314 1.00 0.00 H new ATOM 0 HA ARG A 21 17.895 -5.731 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 21 20.169 -4.662 0.191 1.00 0.00 H new ATOM 0 HB3 ARG A 21 19.000 -3.712 1.088 1.00 0.00 H new ATOM 0 HG2 ARG A 21 19.814 -4.781 3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 21 21.017 -5.664 2.313 1.00 0.00 H new ATOM 0 HD2 ARG A 21 20.782 -2.615 2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 21 21.905 -3.526 3.340 1.00 0.00 H new ATOM 0 HE ARG A 21 22.109 -3.051 0.430 1.00 0.00 H new ATOM 0 HH11 ARG A 21 23.064 -4.920 3.240 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.578 -5.475 2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 21 24.058 -3.766 -0.487 1.00 0.00 H new ATOM 0 HH22 ARG A 21 25.137 -4.826 0.426 1.00 0.00 H new