USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 153 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 CYS SG : rot 44:sc= -0.0726 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.809 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot -54:sc= 0.724 USER MOD Single : A 27 CYS SG : rot -39:sc= -0.0289 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -15.790 -9.128 5.311 1.00 0.00 N ATOM 96 CA PRO A 8 -15.167 -8.685 6.562 1.00 0.00 C ATOM 97 C PRO A 8 -14.240 -7.498 6.337 1.00 0.00 C ATOM 98 O PRO A 8 -14.102 -6.626 7.197 1.00 0.00 O ATOM 99 CB PRO A 8 -14.366 -9.908 7.031 1.00 0.00 C ATOM 100 CG PRO A 8 -14.904 -11.055 6.247 1.00 0.00 C ATOM 101 CD PRO A 8 -15.359 -10.482 4.937 1.00 0.00 C ATOM 0 HA PRO A 8 -15.906 -8.351 7.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.300 -9.773 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -14.489 -10.071 8.102 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.139 -11.817 6.095 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.731 -11.533 6.772 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.554 -10.463 4.202 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.174 -11.061 4.503 1.00 0.00 H new ATOM 109 N CYS A 9 -13.616 -7.472 5.170 1.00 0.00 N ATOM 110 CA CYS A 9 -12.700 -6.402 4.810 1.00 0.00 C ATOM 111 C CYS A 9 -12.565 -6.303 3.293 1.00 0.00 C ATOM 112 O CYS A 9 -11.963 -7.171 2.660 1.00 0.00 O ATOM 113 CB CYS A 9 -11.331 -6.639 5.456 1.00 0.00 C ATOM 114 SG CYS A 9 -10.695 -8.320 5.244 1.00 0.00 S ATOM 0 H CYS A 9 -13.729 -8.186 4.451 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.102 -5.459 5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.615 -5.935 5.033 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.401 -6.420 6.522 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.887 -8.705 4.017 1.00 0.00 H new ATOM 120 N PRO A 10 -13.153 -5.254 2.693 1.00 0.00 N ATOM 121 CA PRO A 10 -13.101 -5.028 1.243 1.00 0.00 C ATOM 122 C PRO A 10 -11.680 -5.141 0.694 1.00 0.00 C ATOM 123 O PRO A 10 -10.775 -4.412 1.107 1.00 0.00 O ATOM 124 CB PRO A 10 -13.633 -3.606 1.094 1.00 0.00 C ATOM 125 CG PRO A 10 -14.549 -3.431 2.254 1.00 0.00 C ATOM 126 CD PRO A 10 -13.926 -4.204 3.383 1.00 0.00 C ATOM 0 HA PRO A 10 -13.675 -5.768 0.686 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.825 -2.875 1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.159 -3.476 0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.656 -2.378 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.546 -3.806 2.026 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -13.285 -3.572 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.681 -4.630 4.043 1.00 0.00 H new ATOM 134 N THR A 11 -11.488 -6.067 -0.228 1.00 0.00 N ATOM 135 CA THR A 11 -10.164 -6.378 -0.732 1.00 0.00 C ATOM 136 C THR A 11 -9.807 -5.518 -1.941 1.00 0.00 C ATOM 137 O THR A 11 -8.630 -5.326 -2.244 1.00 0.00 O ATOM 138 CB THR A 11 -10.067 -7.870 -1.102 1.00 0.00 C ATOM 139 OG1 THR A 11 -10.589 -8.662 -0.025 1.00 0.00 O ATOM 140 CG2 THR A 11 -8.627 -8.281 -1.373 1.00 0.00 C ATOM 0 H THR A 11 -12.238 -6.619 -0.645 1.00 0.00 H new ATOM 0 HA THR A 11 -9.450 -6.157 0.062 1.00 0.00 H new ATOM 0 HB THR A 11 -10.647 -8.034 -2.010 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.530 -9.612 -0.259 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.593 -9.339 -1.631 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.230 -7.693 -2.200 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.025 -8.106 -0.482 1.00 0.00 H new ATOM 148 N ALA A 12 -10.821 -4.975 -2.605 1.00 0.00 N ATOM 149 CA ALA A 12 -10.611 -4.182 -3.813 1.00 0.00 C ATOM 150 C ALA A 12 -9.662 -3.010 -3.561 1.00 0.00 C ATOM 151 O ALA A 12 -8.696 -2.813 -4.299 1.00 0.00 O ATOM 152 CB ALA A 12 -11.941 -3.680 -4.355 1.00 0.00 C ATOM 0 H ALA A 12 -11.798 -5.069 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.146 -4.829 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.768 -3.091 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.580 -4.530 -4.595 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.429 -3.059 -3.604 1.00 0.00 H new ATOM 158 N PHE A 13 -9.929 -2.245 -2.511 1.00 0.00 N ATOM 159 CA PHE A 13 -9.092 -1.101 -2.176 1.00 0.00 C ATOM 160 C PHE A 13 -7.745 -1.556 -1.623 1.00 0.00 C ATOM 161 O PHE A 13 -6.717 -0.929 -1.877 1.00 0.00 O ATOM 162 CB PHE A 13 -9.801 -0.191 -1.171 1.00 0.00 C ATOM 163 CG PHE A 13 -8.994 1.012 -0.785 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.404 1.092 0.464 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.818 2.058 -1.674 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.653 2.191 0.821 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.068 3.161 -1.323 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.484 3.228 -0.073 1.00 0.00 C ATOM 0 H PHE A 13 -10.715 -2.395 -1.879 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.912 -0.535 -3.090 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.749 0.138 -1.596 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.035 -0.765 -0.275 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.534 0.283 1.168 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.273 2.010 -2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.198 2.240 1.799 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.937 3.971 -2.025 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.896 4.091 0.204 1.00 0.00 H new ATOM 178 N ARG A 14 -7.751 -2.663 -0.891 1.00 0.00 N ATOM 179 CA ARG A 14 -6.523 -3.187 -0.296 1.00 0.00 C ATOM 180 C ARG A 14 -5.586 -3.705 -1.382 1.00 0.00 C ATOM 181 O ARG A 14 -4.369 -3.740 -1.205 1.00 0.00 O ATOM 182 CB ARG A 14 -6.834 -4.297 0.714 1.00 0.00 C ATOM 183 CG ARG A 14 -7.601 -3.816 1.938 1.00 0.00 C ATOM 184 CD ARG A 14 -7.782 -4.930 2.964 1.00 0.00 C ATOM 185 NE ARG A 14 -8.543 -6.062 2.428 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.325 -7.335 2.772 1.00 0.00 C ATOM 187 NH1 ARG A 14 -7.402 -7.633 3.676 1.00 0.00 N ATOM 188 NH2 ARG A 14 -9.038 -8.310 2.222 1.00 0.00 N ATOM 0 H ARG A 14 -8.586 -3.214 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.029 -2.373 0.235 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.412 -5.076 0.217 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.899 -4.753 1.039 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.069 -2.982 2.396 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.578 -3.441 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.804 -5.277 3.296 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.294 -4.534 3.841 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.282 -5.867 1.753 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.856 -6.890 4.111 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.238 -8.606 3.936 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.757 -8.090 1.533 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.867 -9.280 2.489 1.00 0.00 H new ATOM 202 N GLN A 15 -6.167 -4.096 -2.508 1.00 0.00 N ATOM 203 CA GLN A 15 -5.401 -4.541 -3.661 1.00 0.00 C ATOM 204 C GLN A 15 -4.719 -3.346 -4.322 1.00 0.00 C ATOM 205 O GLN A 15 -3.640 -3.468 -4.902 1.00 0.00 O ATOM 206 CB GLN A 15 -6.318 -5.252 -4.658 1.00 0.00 C ATOM 207 CG GLN A 15 -5.603 -5.781 -5.885 1.00 0.00 C ATOM 208 CD GLN A 15 -6.551 -6.445 -6.860 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.794 -7.649 -6.787 1.00 0.00 O ATOM 210 NE2 GLN A 15 -7.100 -5.665 -7.777 1.00 0.00 N ATOM 0 H GLN A 15 -7.177 -4.113 -2.646 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.636 -5.244 -3.332 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.813 -6.081 -4.153 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.099 -4.560 -4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.087 -4.961 -6.384 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.841 -6.497 -5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.872 -4.671 -7.804 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.751 -6.058 -8.457 1.00 0.00 H new ATOM 219 N ILE A 16 -5.362 -2.191 -4.219 1.00 0.00 N ATOM 220 CA ILE A 16 -4.804 -0.955 -4.739 1.00 0.00 C ATOM 221 C ILE A 16 -3.698 -0.453 -3.821 1.00 0.00 C ATOM 222 O ILE A 16 -2.635 -0.022 -4.277 1.00 0.00 O ATOM 223 CB ILE A 16 -5.891 0.138 -4.878 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.934 -0.273 -5.924 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.267 1.482 -5.235 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.010 0.771 -6.150 1.00 0.00 C ATOM 0 H ILE A 16 -6.275 -2.087 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.395 -1.165 -5.728 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.393 0.246 -3.916 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.429 -0.473 -6.869 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.404 -1.205 -5.610 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.051 2.234 -5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.570 1.779 -4.452 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.734 1.396 -6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.713 0.412 -6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.541 0.955 -5.216 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.551 1.698 -6.495 1.00 0.00 H new ATOM 238 N GLY A 17 -3.952 -0.523 -2.522 1.00 0.00 N ATOM 239 CA GLY A 17 -2.993 -0.049 -1.546 1.00 0.00 C ATOM 240 C GLY A 17 -3.079 1.449 -1.360 1.00 0.00 C ATOM 241 O GLY A 17 -3.279 1.934 -0.246 1.00 0.00 O ATOM 0 H GLY A 17 -4.812 -0.902 -2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.170 -0.545 -0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.986 -0.319 -1.864 1.00 0.00 H new ATOM 301 N PHE A 22 2.955 3.708 -2.897 1.00 0.00 N ATOM 302 CA PHE A 22 4.173 4.447 -3.188 1.00 0.00 C ATOM 303 C PHE A 22 5.148 4.330 -2.026 1.00 0.00 C ATOM 304 O PHE A 22 4.737 4.185 -0.871 1.00 0.00 O ATOM 305 CB PHE A 22 3.858 5.917 -3.483 1.00 0.00 C ATOM 306 CG PHE A 22 3.088 6.620 -2.402 1.00 0.00 C ATOM 307 CD1 PHE A 22 3.749 7.252 -1.362 1.00 0.00 C ATOM 308 CD2 PHE A 22 1.705 6.660 -2.433 1.00 0.00 C ATOM 309 CE1 PHE A 22 3.046 7.909 -0.373 1.00 0.00 C ATOM 310 CE2 PHE A 22 0.996 7.313 -1.447 1.00 0.00 C ATOM 311 CZ PHE A 22 1.666 7.939 -0.416 1.00 0.00 C ATOM 0 HA PHE A 22 4.636 4.016 -4.076 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.794 6.449 -3.649 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.290 5.974 -4.412 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.828 7.230 -1.325 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.175 6.174 -3.239 1.00 0.00 H new ATOM 0 HE1 PHE A 22 3.573 8.398 0.432 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.083 7.334 -1.482 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.112 8.452 0.356 1.00 0.00 H new ATOM 321 N ARG A 23 6.437 4.366 -2.336 1.00 0.00 N ATOM 322 CA ARG A 23 7.469 4.272 -1.313 1.00 0.00 C ATOM 323 C ARG A 23 7.524 5.559 -0.496 1.00 0.00 C ATOM 324 O ARG A 23 7.274 6.648 -1.012 1.00 0.00 O ATOM 325 CB ARG A 23 8.835 3.969 -1.941 1.00 0.00 C ATOM 326 CG ARG A 23 9.343 5.045 -2.888 1.00 0.00 C ATOM 327 CD ARG A 23 10.664 4.646 -3.532 1.00 0.00 C ATOM 328 NE ARG A 23 11.209 5.716 -4.370 1.00 0.00 N ATOM 329 CZ ARG A 23 12.156 5.535 -5.292 1.00 0.00 C ATOM 330 NH1 ARG A 23 12.688 4.334 -5.486 1.00 0.00 N ATOM 331 NH2 ARG A 23 12.580 6.566 -6.009 1.00 0.00 N ATOM 0 H ARG A 23 6.793 4.460 -3.287 1.00 0.00 H new ATOM 0 HA ARG A 23 7.216 3.448 -0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.565 3.830 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.771 3.026 -2.483 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.600 5.228 -3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.471 5.980 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.384 4.391 -2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.517 3.751 -4.136 1.00 0.00 H new ATOM 0 HE ARG A 23 10.842 6.659 -4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.373 3.540 -4.928 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.412 4.205 -6.193 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.182 7.493 -5.855 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.304 6.433 -6.715 1.00 0.00 H new ATOM 345 N VAL A 24 7.875 5.419 0.775 1.00 0.00 N ATOM 346 CA VAL A 24 7.780 6.514 1.739 1.00 0.00 C ATOM 347 C VAL A 24 8.886 7.559 1.533 1.00 0.00 C ATOM 348 O VAL A 24 8.948 8.568 2.239 1.00 0.00 O ATOM 349 CB VAL A 24 7.832 5.965 3.187 1.00 0.00 C ATOM 350 CG1 VAL A 24 7.473 7.038 4.204 1.00 0.00 C ATOM 351 CG2 VAL A 24 6.907 4.767 3.339 1.00 0.00 C ATOM 0 H VAL A 24 8.232 4.549 1.169 1.00 0.00 H new ATOM 0 HA VAL A 24 6.823 7.008 1.574 1.00 0.00 H new ATOM 0 HB VAL A 24 8.857 5.647 3.381 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.520 6.617 5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.178 7.866 4.124 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.464 7.401 4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.958 4.396 4.363 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.884 5.066 3.112 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.216 3.979 2.652 1.00 0.00 H new ATOM 361 N ARG A 25 9.747 7.330 0.550 1.00 0.00 N ATOM 362 CA ARG A 25 10.817 8.276 0.234 1.00 0.00 C ATOM 363 C ARG A 25 10.259 9.650 -0.131 1.00 0.00 C ATOM 364 O ARG A 25 10.825 10.672 0.245 1.00 0.00 O ATOM 365 CB ARG A 25 11.691 7.759 -0.912 1.00 0.00 C ATOM 366 CG ARG A 25 12.622 6.625 -0.518 1.00 0.00 C ATOM 367 CD ARG A 25 13.506 6.195 -1.679 1.00 0.00 C ATOM 368 NE ARG A 25 14.317 7.293 -2.205 1.00 0.00 N ATOM 369 CZ ARG A 25 15.351 7.127 -3.029 1.00 0.00 C ATOM 370 NH1 ARG A 25 15.697 5.908 -3.431 1.00 0.00 N ATOM 371 NH2 ARG A 25 16.031 8.178 -3.462 1.00 0.00 N ATOM 0 H ARG A 25 9.728 6.500 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 25 11.429 8.374 1.131 1.00 0.00 H new ATOM 0 HB2 ARG A 25 11.046 7.420 -1.723 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.286 8.585 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 25 13.247 6.940 0.318 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.034 5.774 -0.173 1.00 0.00 H new ATOM 0 HD2 ARG A 25 14.162 5.388 -1.352 1.00 0.00 H new ATOM 0 HD3 ARG A 25 12.881 5.795 -2.478 1.00 0.00 H new ATOM 0 HE ARG A 25 14.076 8.244 -1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.170 5.096 -3.109 1.00 0.00 H new ATOM 0 HH12 ARG A 25 16.489 5.785 -4.062 1.00 0.00 H new ATOM 0 HH21 ARG A 25 15.763 9.116 -3.165 1.00 0.00 H new ATOM 0 HH22 ARG A 25 16.822 8.049 -4.093 1.00 0.00 H new ATOM 385 N CYS A 26 9.137 9.674 -0.838 1.00 0.00 N ATOM 386 CA CYS A 26 8.531 10.935 -1.250 1.00 0.00 C ATOM 387 C CYS A 26 7.805 11.599 -0.080 1.00 0.00 C ATOM 388 O CYS A 26 7.386 12.755 -0.163 1.00 0.00 O ATOM 389 CB CYS A 26 7.561 10.704 -2.409 1.00 0.00 C ATOM 390 SG CYS A 26 6.273 9.486 -2.059 1.00 0.00 S ATOM 0 H CYS A 26 8.630 8.841 -1.137 1.00 0.00 H new ATOM 0 HA CYS A 26 9.327 11.602 -1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.089 11.652 -2.669 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.126 10.379 -3.283 1.00 0.00 H new ATOM 0 HG CYS A 26 6.822 8.375 -1.665 1.00 0.00 H new ATOM 396 N CYS A 27 7.677 10.870 1.019 1.00 0.00 N ATOM 397 CA CYS A 27 6.943 11.359 2.173 1.00 0.00 C ATOM 398 C CYS A 27 7.885 12.024 3.174 1.00 0.00 C ATOM 399 O CYS A 27 7.452 12.520 4.212 1.00 0.00 O ATOM 400 CB CYS A 27 6.173 10.212 2.834 1.00 0.00 C ATOM 401 SG CYS A 27 4.909 10.745 4.013 1.00 0.00 S ATOM 0 H CYS A 27 8.073 9.937 1.134 1.00 0.00 H new ATOM 0 HA CYS A 27 6.228 12.109 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.698 9.613 2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.882 9.563 3.348 1.00 0.00 H new ATOM 0 HG CYS A 27 5.350 11.763 4.691 1.00 0.00 H new ATOM 407 N ARG A 28 9.178 12.042 2.859 1.00 0.00 N ATOM 408 CA ARG A 28 10.149 12.715 3.717 1.00 0.00 C ATOM 409 C ARG A 28 9.938 14.223 3.657 1.00 0.00 C ATOM 410 O ARG A 28 10.183 14.941 4.627 1.00 0.00 O ATOM 411 CB ARG A 28 11.589 12.362 3.313 1.00 0.00 C ATOM 412 CG ARG A 28 11.994 12.857 1.933 1.00 0.00 C ATOM 413 CD ARG A 28 13.429 12.478 1.605 1.00 0.00 C ATOM 414 NE ARG A 28 14.374 13.042 2.567 1.00 0.00 N ATOM 415 CZ ARG A 28 15.640 12.648 2.693 1.00 0.00 C ATOM 416 NH1 ARG A 28 16.124 11.681 1.926 1.00 0.00 N ATOM 417 NH2 ARG A 28 16.422 13.221 3.593 1.00 0.00 N ATOM 0 H ARG A 28 9.574 11.604 2.027 1.00 0.00 H new ATOM 0 HA ARG A 28 9.995 12.371 4.740 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.273 12.781 4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.708 11.279 3.346 1.00 0.00 H new ATOM 0 HG2 ARG A 28 11.325 12.436 1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.883 13.940 1.887 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.525 11.392 1.595 1.00 0.00 H new ATOM 0 HD3 ARG A 28 13.677 12.829 0.603 1.00 0.00 H new ATOM 0 HE ARG A 28 14.042 13.785 3.182 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.526 11.232 1.232 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.095 11.386 2.029 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.055 13.963 4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.392 12.921 3.691 1.00 0.00 H new ATOM 431 N ILE A 29 9.468 14.689 2.506 1.00 0.00 N ATOM 432 CA ILE A 29 9.152 16.096 2.317 1.00 0.00 C ATOM 433 C ILE A 29 7.782 16.392 2.908 1.00 0.00 C ATOM 434 O ILE A 29 7.628 17.292 3.735 1.00 0.00 O ATOM 435 CB ILE A 29 9.152 16.479 0.820 1.00 0.00 C ATOM 436 CG1 ILE A 29 10.471 16.063 0.161 1.00 0.00 C ATOM 437 CG2 ILE A 29 8.922 17.980 0.650 1.00 0.00 C ATOM 438 CD1 ILE A 29 10.495 16.281 -1.337 1.00 0.00 C ATOM 0 H ILE A 29 9.297 14.107 1.686 1.00 0.00 H new ATOM 0 HA ILE A 29 9.918 16.685 2.822 1.00 0.00 H new ATOM 0 HB ILE A 29 8.337 15.948 0.329 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.287 16.625 0.615 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.655 15.009 0.369 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.925 18.231 -0.411 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.960 18.252 1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.716 18.529 1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.459 15.964 -1.735 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.701 15.697 -1.802 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.343 17.338 -1.553 1.00 0.00 H new