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 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.041 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 26 CYS SG : rot 19:sc= -1.96! USER MOD Single : A 27 CYS SG : rot 180:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -14.520 -2.407 6.732 1.00 0.00 N ATOM 96 CA PRO A 8 -13.282 -1.717 7.116 1.00 0.00 C ATOM 97 C PRO A 8 -12.083 -2.135 6.271 1.00 0.00 C ATOM 98 O PRO A 8 -11.174 -1.340 6.030 1.00 0.00 O ATOM 99 CB PRO A 8 -13.067 -2.133 8.576 1.00 0.00 C ATOM 100 CG PRO A 8 -14.402 -2.582 9.050 1.00 0.00 C ATOM 101 CD PRO A 8 -15.084 -3.179 7.852 1.00 0.00 C ATOM 0 HA PRO A 8 -13.370 -0.640 6.971 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.331 -2.933 8.654 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.696 -1.300 9.173 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.306 -3.315 9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.976 -1.746 9.450 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.872 -4.244 7.756 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.167 -3.074 7.910 1.00 0.00 H new ATOM 109 N CYS A 9 -12.087 -3.381 5.819 1.00 0.00 N ATOM 110 CA CYS A 9 -10.986 -3.909 5.028 1.00 0.00 C ATOM 111 C CYS A 9 -11.503 -4.507 3.721 1.00 0.00 C ATOM 112 O CYS A 9 -11.737 -5.712 3.625 1.00 0.00 O ATOM 113 CB CYS A 9 -10.220 -4.964 5.828 1.00 0.00 C ATOM 114 SG CYS A 9 -9.607 -4.374 7.424 1.00 0.00 S ATOM 0 H CYS A 9 -12.842 -4.046 5.987 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.308 -3.090 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.871 -5.822 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.376 -5.315 5.233 1.00 0.00 H new ATOM 0 HG CYS A 9 -8.975 -5.336 8.028 1.00 0.00 H new ATOM 120 N PRO A 10 -11.696 -3.661 2.701 1.00 0.00 N ATOM 121 CA PRO A 10 -12.189 -4.088 1.396 1.00 0.00 C ATOM 122 C PRO A 10 -11.094 -4.757 0.573 1.00 0.00 C ATOM 123 O PRO A 10 -10.024 -4.183 0.357 1.00 0.00 O ATOM 124 CB PRO A 10 -12.643 -2.780 0.725 1.00 0.00 C ATOM 125 CG PRO A 10 -12.449 -1.702 1.743 1.00 0.00 C ATOM 126 CD PRO A 10 -11.447 -2.221 2.730 1.00 0.00 C ATOM 0 HA PRO A 10 -12.987 -4.826 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.057 -2.579 -0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.687 -2.842 0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.092 -0.785 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.390 -1.461 2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.425 -1.979 2.437 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.601 -1.802 3.724 1.00 0.00 H new ATOM 134 N THR A 11 -11.376 -5.966 0.107 1.00 0.00 N ATOM 135 CA THR A 11 -10.406 -6.761 -0.636 1.00 0.00 C ATOM 136 C THR A 11 -9.981 -6.078 -1.933 1.00 0.00 C ATOM 137 O THR A 11 -8.830 -6.188 -2.355 1.00 0.00 O ATOM 138 CB THR A 11 -10.981 -8.153 -0.949 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.387 -8.045 -1.209 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.744 -9.115 0.205 1.00 0.00 C ATOM 0 H THR A 11 -12.280 -6.422 0.232 1.00 0.00 H new ATOM 0 HA THR A 11 -9.523 -6.863 -0.005 1.00 0.00 H new ATOM 0 HB THR A 11 -10.472 -8.545 -1.830 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.752 -8.932 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.161 -10.091 -0.044 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.673 -9.212 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.228 -8.732 1.103 1.00 0.00 H new ATOM 148 N ALA A 12 -10.911 -5.363 -2.552 1.00 0.00 N ATOM 149 CA ALA A 12 -10.625 -4.637 -3.782 1.00 0.00 C ATOM 150 C ALA A 12 -9.763 -3.411 -3.506 1.00 0.00 C ATOM 151 O ALA A 12 -8.984 -2.981 -4.357 1.00 0.00 O ATOM 152 CB ALA A 12 -11.919 -4.226 -4.469 1.00 0.00 C ATOM 0 H ALA A 12 -11.872 -5.270 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.070 -5.302 -4.444 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.688 -3.685 -5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.502 -5.115 -4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.496 -3.583 -3.804 1.00 0.00 H new ATOM 158 N PHE A 13 -9.894 -2.862 -2.307 1.00 0.00 N ATOM 159 CA PHE A 13 -9.154 -1.665 -1.932 1.00 0.00 C ATOM 160 C PHE A 13 -7.707 -2.000 -1.597 1.00 0.00 C ATOM 161 O PHE A 13 -6.799 -1.234 -1.912 1.00 0.00 O ATOM 162 CB PHE A 13 -9.820 -0.970 -0.743 1.00 0.00 C ATOM 163 CG PHE A 13 -9.066 0.230 -0.245 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.365 0.176 0.950 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.048 1.405 -0.975 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.662 1.274 1.406 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.348 2.507 -0.523 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.654 2.442 0.669 1.00 0.00 C ATOM 0 H PHE A 13 -10.506 -3.226 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.162 -0.987 -2.785 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.826 -0.663 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.926 -1.686 0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.369 -0.735 1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.587 1.461 -1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.119 1.219 2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.344 3.419 -1.102 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.106 3.302 1.024 1.00 0.00 H new ATOM 178 N ARG A 14 -7.493 -3.152 -0.973 1.00 0.00 N ATOM 179 CA ARG A 14 -6.153 -3.558 -0.560 1.00 0.00 C ATOM 180 C ARG A 14 -5.278 -3.824 -1.777 1.00 0.00 C ATOM 181 O ARG A 14 -4.055 -3.728 -1.713 1.00 0.00 O ATOM 182 CB ARG A 14 -6.212 -4.802 0.327 1.00 0.00 C ATOM 183 CG ARG A 14 -7.156 -4.656 1.511 1.00 0.00 C ATOM 184 CD ARG A 14 -7.041 -5.824 2.478 1.00 0.00 C ATOM 185 NE ARG A 14 -5.808 -5.764 3.263 1.00 0.00 N ATOM 186 CZ ARG A 14 -5.201 -6.826 3.787 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.631 -8.049 3.506 1.00 0.00 N ATOM 188 NH2 ARG A 14 -4.144 -6.662 4.572 1.00 0.00 N ATOM 0 H ARG A 14 -8.227 -3.821 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.715 -2.743 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.526 -5.654 -0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.211 -5.024 0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.937 -3.727 2.037 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.182 -4.584 1.150 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.899 -5.825 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.071 -6.761 1.921 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.386 -4.849 3.419 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.430 -8.179 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.162 -8.860 3.910 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.798 -5.724 4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.677 -7.474 4.975 1.00 0.00 H new ATOM 202 N GLN A 15 -5.921 -4.148 -2.890 1.00 0.00 N ATOM 203 CA GLN A 15 -5.223 -4.355 -4.148 1.00 0.00 C ATOM 204 C GLN A 15 -4.647 -3.030 -4.641 1.00 0.00 C ATOM 205 O GLN A 15 -3.606 -2.991 -5.299 1.00 0.00 O ATOM 206 CB GLN A 15 -6.180 -4.940 -5.190 1.00 0.00 C ATOM 207 CG GLN A 15 -5.506 -5.335 -6.492 1.00 0.00 C ATOM 208 CD GLN A 15 -6.482 -5.898 -7.505 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.501 -6.489 -7.144 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.178 -5.723 -8.779 1.00 0.00 N ATOM 0 H GLN A 15 -6.932 -4.274 -2.946 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.406 -5.060 -3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.671 -5.816 -4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.960 -4.209 -5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.008 -4.464 -6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.733 -6.076 -6.287 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.324 -5.228 -9.036 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.797 -6.083 -9.505 1.00 0.00 H new ATOM 219 N ILE A 16 -5.329 -1.947 -4.298 1.00 0.00 N ATOM 220 CA ILE A 16 -4.898 -0.610 -4.672 1.00 0.00 C ATOM 221 C ILE A 16 -3.928 -0.062 -3.629 1.00 0.00 C ATOM 222 O ILE A 16 -2.896 0.523 -3.967 1.00 0.00 O ATOM 223 CB ILE A 16 -6.105 0.350 -4.809 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.111 -0.185 -5.842 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.640 1.750 -5.191 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.537 -0.347 -7.238 1.00 0.00 C ATOM 0 H ILE A 16 -6.192 -1.971 -3.755 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.398 -0.677 -5.638 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.604 0.407 -3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.488 -1.149 -5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.964 0.492 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.504 2.408 -5.282 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.971 2.134 -4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.112 1.711 -6.144 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.309 -0.728 -7.907 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.187 0.619 -7.602 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.703 -1.048 -7.209 1.00 0.00 H new ATOM 238 N GLY A 17 -4.265 -0.267 -2.362 1.00 0.00 N ATOM 239 CA GLY A 17 -3.406 0.168 -1.279 1.00 0.00 C ATOM 240 C GLY A 17 -2.315 -0.839 -0.984 1.00 0.00 C ATOM 241 O GLY A 17 -1.621 -1.292 -1.896 1.00 0.00 O ATOM 0 H GLY A 17 -5.124 -0.730 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.955 1.127 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.005 0.327 -0.382 1.00 0.00 H new ATOM 301 N PHE A 22 -0.269 -11.370 1.216 1.00 0.00 N ATOM 302 CA PHE A 22 0.789 -12.321 0.923 1.00 0.00 C ATOM 303 C PHE A 22 1.818 -12.291 2.040 1.00 0.00 C ATOM 304 O PHE A 22 1.882 -11.327 2.805 1.00 0.00 O ATOM 305 CB PHE A 22 1.448 -12.021 -0.432 1.00 0.00 C ATOM 306 CG PHE A 22 2.151 -10.693 -0.514 1.00 0.00 C ATOM 307 CD1 PHE A 22 1.496 -9.576 -1.004 1.00 0.00 C ATOM 308 CD2 PHE A 22 3.472 -10.569 -0.115 1.00 0.00 C ATOM 309 CE1 PHE A 22 2.144 -8.361 -1.092 1.00 0.00 C ATOM 310 CE2 PHE A 22 4.122 -9.355 -0.199 1.00 0.00 C ATOM 311 CZ PHE A 22 3.459 -8.250 -0.689 1.00 0.00 C ATOM 0 HA PHE A 22 0.355 -13.319 0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.167 -12.810 -0.653 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.683 -12.060 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.467 -9.657 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.998 -11.432 0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.622 -7.497 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.151 -9.270 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.968 -7.300 -0.757 1.00 0.00 H new ATOM 321 N ARG A 23 2.608 -13.346 2.144 1.00 0.00 N ATOM 322 CA ARG A 23 3.606 -13.446 3.195 1.00 0.00 C ATOM 323 C ARG A 23 4.903 -12.793 2.734 1.00 0.00 C ATOM 324 O ARG A 23 5.437 -13.133 1.681 1.00 0.00 O ATOM 325 CB ARG A 23 3.845 -14.917 3.547 1.00 0.00 C ATOM 326 CG ARG A 23 4.549 -15.142 4.879 1.00 0.00 C ATOM 327 CD ARG A 23 3.678 -14.712 6.053 1.00 0.00 C ATOM 328 NE ARG A 23 4.221 -15.164 7.334 1.00 0.00 N ATOM 329 CZ ARG A 23 4.051 -14.522 8.489 1.00 0.00 C ATOM 330 NH1 ARG A 23 3.407 -13.363 8.522 1.00 0.00 N ATOM 331 NH2 ARG A 23 4.532 -15.043 9.612 1.00 0.00 N ATOM 0 H ARG A 23 2.577 -14.146 1.512 1.00 0.00 H new ATOM 0 HA ARG A 23 3.248 -12.928 4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.885 -15.433 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.438 -15.375 2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.805 -16.196 4.982 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.485 -14.583 4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.590 -13.626 6.060 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.673 -15.113 5.924 1.00 0.00 H new ATOM 0 HE ARG A 23 4.765 -16.027 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.039 -12.959 7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.279 -12.875 9.409 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.030 -15.933 9.589 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.403 -14.553 10.497 1.00 0.00 H new ATOM 345 N VAL A 24 5.399 -11.854 3.531 1.00 0.00 N ATOM 346 CA VAL A 24 6.602 -11.095 3.187 1.00 0.00 C ATOM 347 C VAL A 24 7.820 -12.012 3.069 1.00 0.00 C ATOM 348 O VAL A 24 8.793 -11.694 2.384 1.00 0.00 O ATOM 349 CB VAL A 24 6.876 -9.987 4.231 1.00 0.00 C ATOM 350 CG1 VAL A 24 8.129 -9.195 3.887 1.00 0.00 C ATOM 351 CG2 VAL A 24 5.682 -9.054 4.341 1.00 0.00 C ATOM 0 H VAL A 24 4.985 -11.596 4.427 1.00 0.00 H new ATOM 0 HA VAL A 24 6.426 -10.627 2.218 1.00 0.00 H new ATOM 0 HB VAL A 24 7.038 -10.473 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.291 -8.425 4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.988 -9.866 3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.006 -8.726 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.892 -8.280 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.493 -8.590 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.804 -9.622 4.649 1.00 0.00 H new ATOM 361 N ARG A 25 7.752 -13.164 3.722 1.00 0.00 N ATOM 362 CA ARG A 25 8.819 -14.155 3.640 1.00 0.00 C ATOM 363 C ARG A 25 8.945 -14.694 2.218 1.00 0.00 C ATOM 364 O ARG A 25 10.027 -15.078 1.783 1.00 0.00 O ATOM 365 CB ARG A 25 8.562 -15.305 4.616 1.00 0.00 C ATOM 366 CG ARG A 25 8.591 -14.886 6.078 1.00 0.00 C ATOM 367 CD ARG A 25 8.370 -16.070 7.007 1.00 0.00 C ATOM 368 NE ARG A 25 8.325 -15.655 8.408 1.00 0.00 N ATOM 369 CZ ARG A 25 8.307 -16.500 9.438 1.00 0.00 C ATOM 370 NH1 ARG A 25 8.320 -17.810 9.227 1.00 0.00 N ATOM 371 NH2 ARG A 25 8.272 -16.026 10.677 1.00 0.00 N ATOM 0 H ARG A 25 6.969 -13.437 4.315 1.00 0.00 H new ATOM 0 HA ARG A 25 9.755 -13.668 3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.591 -15.748 4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.311 -16.081 4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.550 -14.420 6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.822 -14.135 6.257 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.437 -16.569 6.745 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.171 -16.797 6.868 1.00 0.00 H new ATOM 0 HE ARG A 25 8.306 -14.655 8.610 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.344 -18.173 8.274 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.306 -18.454 10.018 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.259 -15.019 10.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.258 -16.669 11.469 1.00 0.00 H new ATOM 385 N CYS A 26 7.837 -14.692 1.485 1.00 0.00 N ATOM 386 CA CYS A 26 7.836 -15.163 0.106 1.00 0.00 C ATOM 387 C CYS A 26 8.611 -14.196 -0.785 1.00 0.00 C ATOM 388 O CYS A 26 9.150 -14.585 -1.824 1.00 0.00 O ATOM 389 CB CYS A 26 6.399 -15.322 -0.396 1.00 0.00 C ATOM 390 SG CYS A 26 5.379 -16.380 0.658 1.00 0.00 S ATOM 0 H CYS A 26 6.930 -14.370 1.822 1.00 0.00 H new ATOM 0 HA CYS A 26 8.327 -16.135 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.936 -14.338 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.418 -15.737 -1.404 1.00 0.00 H new ATOM 0 HG CYS A 26 5.928 -16.481 1.832 1.00 0.00 H new ATOM 396 N CYS A 27 8.685 -12.940 -0.357 1.00 0.00 N ATOM 397 CA CYS A 27 9.463 -11.929 -1.061 1.00 0.00 C ATOM 398 C CYS A 27 10.954 -12.174 -0.861 1.00 0.00 C ATOM 399 O CYS A 27 11.790 -11.638 -1.588 1.00 0.00 O ATOM 400 CB CYS A 27 9.086 -10.532 -0.566 1.00 0.00 C ATOM 401 SG CYS A 27 7.329 -10.142 -0.745 1.00 0.00 S ATOM 0 H CYS A 27 8.212 -12.597 0.479 1.00 0.00 H new ATOM 0 HA CYS A 27 9.239 -11.996 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.363 -10.442 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.670 -9.793 -1.114 1.00 0.00 H new ATOM 0 HG CYS A 27 7.103 -8.942 -0.299 1.00 0.00 H new ATOM 407 N ARG A 28 11.281 -12.979 0.142 1.00 0.00 N ATOM 408 CA ARG A 28 12.654 -13.387 0.371 1.00 0.00 C ATOM 409 C ARG A 28 12.961 -14.620 -0.466 1.00 0.00 C ATOM 410 O ARG A 28 14.078 -14.796 -0.952 1.00 0.00 O ATOM 411 CB ARG A 28 12.886 -13.689 1.854 1.00 0.00 C ATOM 412 CG ARG A 28 14.333 -13.994 2.198 1.00 0.00 C ATOM 413 CD ARG A 28 15.229 -12.798 1.925 1.00 0.00 C ATOM 414 NE ARG A 28 16.623 -13.061 2.263 1.00 0.00 N ATOM 415 CZ ARG A 28 17.552 -12.114 2.360 1.00 0.00 C ATOM 416 NH1 ARG A 28 17.232 -10.841 2.161 1.00 0.00 N ATOM 417 NH2 ARG A 28 18.802 -12.443 2.653 1.00 0.00 N ATOM 0 H ARG A 28 10.610 -13.361 0.809 1.00 0.00 H new ATOM 0 HA ARG A 28 13.318 -12.574 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.554 -12.836 2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.267 -14.538 2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.408 -14.275 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.675 -14.848 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.158 -12.527 0.872 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.874 -11.942 2.499 1.00 0.00 H new ATOM 0 HE ARG A 28 16.902 -14.027 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.271 -10.586 1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.947 -10.118 2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.050 -13.421 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.516 -11.718 2.728 1.00 0.00 H new ATOM 431 N ILE A 29 11.947 -15.458 -0.640 1.00 0.00 N ATOM 432 CA ILE A 29 12.080 -16.681 -1.418 1.00 0.00 C ATOM 433 C ILE A 29 12.322 -16.356 -2.888 1.00 0.00 C ATOM 434 O ILE A 29 13.314 -16.791 -3.474 1.00 0.00 O ATOM 435 CB ILE A 29 10.824 -17.574 -1.290 1.00 0.00 C ATOM 436 CG1 ILE A 29 10.549 -17.905 0.183 1.00 0.00 C ATOM 437 CG2 ILE A 29 10.981 -18.853 -2.107 1.00 0.00 C ATOM 438 CD1 ILE A 29 11.703 -18.589 0.887 1.00 0.00 C ATOM 0 H ILE A 29 11.017 -15.310 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 29 12.935 -17.227 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 29 9.971 -17.022 -1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.308 -16.983 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.669 -18.546 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.085 -19.465 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.125 -18.599 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.846 -19.411 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.430 -18.789 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.931 -19.529 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.580 -17.942 0.861 1.00 0.00 H new