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 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.268 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 8 -15.082 -7.076 6.775 1.00 0.00 N ATOM 96 CA PRO A 8 -15.744 -5.826 6.389 1.00 0.00 C ATOM 97 C PRO A 8 -14.870 -4.981 5.465 1.00 0.00 C ATOM 98 O PRO A 8 -15.367 -4.149 4.704 1.00 0.00 O ATOM 99 CB PRO A 8 -15.970 -5.098 7.721 1.00 0.00 C ATOM 100 CG PRO A 8 -15.805 -6.139 8.773 1.00 0.00 C ATOM 101 CD PRO A 8 -14.824 -7.131 8.222 1.00 0.00 C ATOM 0 HA PRO A 8 -16.665 -6.010 5.836 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.252 -4.289 7.853 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.964 -4.652 7.762 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.438 -5.701 9.701 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -16.757 -6.617 9.001 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.796 -6.858 8.460 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -14.990 -8.130 8.625 1.00 0.00 H new ATOM 109 N CYS A 9 -13.566 -5.206 5.538 1.00 0.00 N ATOM 110 CA CYS A 9 -12.617 -4.493 4.701 1.00 0.00 C ATOM 111 C CYS A 9 -12.697 -4.998 3.264 1.00 0.00 C ATOM 112 O CYS A 9 -12.579 -6.200 3.019 1.00 0.00 O ATOM 113 CB CYS A 9 -11.201 -4.673 5.245 1.00 0.00 C ATOM 114 SG CYS A 9 -11.002 -4.135 6.960 1.00 0.00 S ATOM 0 H CYS A 9 -13.141 -5.881 6.173 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.867 -3.432 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.924 -5.725 5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.507 -4.115 4.616 1.00 0.00 H new ATOM 0 HG CYS A 9 -9.772 -4.327 7.335 1.00 0.00 H new ATOM 120 N PRO A 10 -12.924 -4.094 2.300 1.00 0.00 N ATOM 121 CA PRO A 10 -13.021 -4.461 0.885 1.00 0.00 C ATOM 122 C PRO A 10 -11.702 -5.009 0.347 1.00 0.00 C ATOM 123 O PRO A 10 -10.674 -4.327 0.367 1.00 0.00 O ATOM 124 CB PRO A 10 -13.381 -3.143 0.186 1.00 0.00 C ATOM 125 CG PRO A 10 -13.854 -2.235 1.267 1.00 0.00 C ATOM 126 CD PRO A 10 -13.112 -2.650 2.502 1.00 0.00 C ATOM 0 HA PRO A 10 -13.754 -5.251 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.517 -2.723 -0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.156 -3.296 -0.565 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.650 -1.193 1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.931 -2.324 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.160 -2.128 2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.682 -2.439 3.407 1.00 0.00 H new ATOM 134 N THR A 11 -11.746 -6.241 -0.142 1.00 0.00 N ATOM 135 CA THR A 11 -10.561 -6.931 -0.621 1.00 0.00 C ATOM 136 C THR A 11 -10.001 -6.252 -1.868 1.00 0.00 C ATOM 137 O THR A 11 -8.786 -6.113 -2.020 1.00 0.00 O ATOM 138 CB THR A 11 -10.878 -8.403 -0.939 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.581 -8.996 0.164 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.603 -9.189 -1.211 1.00 0.00 C ATOM 0 H THR A 11 -12.604 -6.788 -0.217 1.00 0.00 H new ATOM 0 HA THR A 11 -9.813 -6.889 0.171 1.00 0.00 H new ATOM 0 HB THR A 11 -11.500 -8.434 -1.833 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.783 -9.933 -0.042 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.855 -10.226 -1.433 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.081 -8.752 -2.062 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.959 -9.152 -0.333 1.00 0.00 H new ATOM 148 N ALA A 12 -10.894 -5.812 -2.746 1.00 0.00 N ATOM 149 CA ALA A 12 -10.490 -5.147 -3.978 1.00 0.00 C ATOM 150 C ALA A 12 -9.876 -3.781 -3.687 1.00 0.00 C ATOM 151 O ALA A 12 -9.051 -3.281 -4.452 1.00 0.00 O ATOM 152 CB ALA A 12 -11.674 -5.012 -4.922 1.00 0.00 C ATOM 0 H ALA A 12 -11.903 -5.904 -2.627 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.730 -5.761 -4.461 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.355 -4.513 -5.837 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.061 -6.002 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.457 -4.424 -4.442 1.00 0.00 H new ATOM 158 N PHE A 13 -10.274 -3.183 -2.573 1.00 0.00 N ATOM 159 CA PHE A 13 -9.738 -1.890 -2.171 1.00 0.00 C ATOM 160 C PHE A 13 -8.303 -2.041 -1.679 1.00 0.00 C ATOM 161 O PHE A 13 -7.475 -1.149 -1.859 1.00 0.00 O ATOM 162 CB PHE A 13 -10.615 -1.267 -1.085 1.00 0.00 C ATOM 163 CG PHE A 13 -10.233 0.139 -0.726 1.00 0.00 C ATOM 164 CD1 PHE A 13 -10.410 1.168 -1.635 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.708 0.432 0.520 1.00 0.00 C ATOM 166 CE1 PHE A 13 -10.068 2.465 -1.309 1.00 0.00 C ATOM 167 CE2 PHE A 13 -9.363 1.725 0.854 1.00 0.00 C ATOM 168 CZ PHE A 13 -9.543 2.745 -0.062 1.00 0.00 C ATOM 0 H PHE A 13 -10.966 -3.572 -1.932 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.737 -1.228 -3.037 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -11.652 -1.277 -1.420 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.563 -1.887 -0.190 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.820 0.953 -2.611 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.567 -0.361 1.240 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.210 3.259 -2.027 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.953 1.940 1.830 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.274 3.758 0.197 1.00 0.00 H new ATOM 178 N ARG A 14 -7.997 -3.194 -1.091 1.00 0.00 N ATOM 179 CA ARG A 14 -6.650 -3.459 -0.594 1.00 0.00 C ATOM 180 C ARG A 14 -5.700 -3.771 -1.747 1.00 0.00 C ATOM 181 O ARG A 14 -4.503 -3.977 -1.545 1.00 0.00 O ATOM 182 CB ARG A 14 -6.644 -4.607 0.419 1.00 0.00 C ATOM 183 CG ARG A 14 -7.501 -4.350 1.652 1.00 0.00 C ATOM 184 CD ARG A 14 -7.055 -5.201 2.834 1.00 0.00 C ATOM 185 NE ARG A 14 -5.718 -4.822 3.298 1.00 0.00 N ATOM 186 CZ ARG A 14 -5.034 -5.473 4.240 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.542 -6.556 4.812 1.00 0.00 N ATOM 188 NH2 ARG A 14 -3.835 -5.036 4.606 1.00 0.00 N ATOM 0 H ARG A 14 -8.659 -3.956 -0.947 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.305 -2.558 -0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.996 -5.514 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.618 -4.794 0.735 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.445 -3.295 1.921 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.544 -4.565 1.422 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.768 -5.092 3.651 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.057 -6.253 2.547 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.281 -4.005 2.872 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.462 -6.897 4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.013 -7.048 5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.439 -4.205 4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.309 -5.532 5.326 1.00 0.00 H new ATOM 202 N GLN A 15 -6.242 -3.805 -2.958 1.00 0.00 N ATOM 203 CA GLN A 15 -5.433 -3.972 -4.156 1.00 0.00 C ATOM 204 C GLN A 15 -4.765 -2.645 -4.504 1.00 0.00 C ATOM 205 O GLN A 15 -3.792 -2.593 -5.255 1.00 0.00 O ATOM 206 CB GLN A 15 -6.299 -4.455 -5.321 1.00 0.00 C ATOM 207 CG GLN A 15 -5.510 -4.847 -6.558 1.00 0.00 C ATOM 208 CD GLN A 15 -6.402 -5.229 -7.722 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.766 -4.391 -8.543 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.769 -6.495 -7.794 1.00 0.00 N ATOM 0 H GLN A 15 -7.243 -3.719 -3.135 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.665 -4.723 -3.969 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.887 -5.311 -4.992 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.004 -3.667 -5.587 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.869 -4.016 -6.854 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.856 -5.685 -6.317 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.445 -7.161 -7.092 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.376 -6.808 -8.551 1.00 0.00 H new ATOM 219 N ILE A 16 -5.301 -1.568 -3.943 1.00 0.00 N ATOM 220 CA ILE A 16 -4.727 -0.244 -4.123 1.00 0.00 C ATOM 221 C ILE A 16 -3.643 -0.007 -3.078 1.00 0.00 C ATOM 222 O ILE A 16 -2.658 0.698 -3.320 1.00 0.00 O ATOM 223 CB ILE A 16 -5.802 0.864 -4.007 1.00 0.00 C ATOM 224 CG1 ILE A 16 -6.929 0.625 -5.022 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.177 2.240 -4.213 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.026 1.670 -4.972 1.00 0.00 C ATOM 0 H ILE A 16 -6.136 -1.588 -3.357 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.299 -0.200 -5.124 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.228 0.829 -3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.504 0.605 -6.026 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.366 -0.357 -4.841 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.948 3.006 -4.128 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.412 2.409 -3.455 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.724 2.289 -5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.786 1.435 -5.717 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.479 1.675 -3.980 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.603 2.652 -5.183 1.00 0.00 H new ATOM 238 N GLY A 17 -3.828 -0.628 -1.917 1.00 0.00 N ATOM 239 CA GLY A 17 -2.891 -0.476 -0.827 1.00 0.00 C ATOM 240 C GLY A 17 -2.988 0.895 -0.201 1.00 0.00 C ATOM 241 O GLY A 17 -4.072 1.474 -0.129 1.00 0.00 O ATOM 0 H GLY A 17 -4.619 -1.239 -1.714 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.084 -1.237 -0.071 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.877 -0.640 -1.192 1.00 0.00 H new ATOM 301 N PHE A 22 1.153 -2.327 -2.851 1.00 0.00 N ATOM 302 CA PHE A 22 0.882 -3.214 -3.964 1.00 0.00 C ATOM 303 C PHE A 22 1.801 -2.857 -5.119 1.00 0.00 C ATOM 304 O PHE A 22 2.053 -1.675 -5.372 1.00 0.00 O ATOM 305 CB PHE A 22 -0.584 -3.086 -4.386 1.00 0.00 C ATOM 306 CG PHE A 22 -1.026 -4.109 -5.390 1.00 0.00 C ATOM 307 CD1 PHE A 22 -0.982 -3.836 -6.747 1.00 0.00 C ATOM 308 CD2 PHE A 22 -1.493 -5.343 -4.973 1.00 0.00 C ATOM 309 CE1 PHE A 22 -1.394 -4.777 -7.670 1.00 0.00 C ATOM 310 CE2 PHE A 22 -1.906 -6.288 -5.890 1.00 0.00 C ATOM 311 CZ PHE A 22 -1.857 -6.005 -7.242 1.00 0.00 C ATOM 0 HA PHE A 22 1.065 -4.247 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.214 -3.167 -3.500 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.745 -2.092 -4.802 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.621 -2.876 -7.087 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.535 -5.569 -3.918 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.354 -4.552 -8.726 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.267 -7.248 -5.551 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.180 -6.743 -7.962 1.00 0.00 H new ATOM 321 N ARG A 23 2.307 -3.857 -5.818 1.00 0.00 N ATOM 322 CA ARG A 23 3.221 -3.601 -6.913 1.00 0.00 C ATOM 323 C ARG A 23 2.442 -3.392 -8.198 1.00 0.00 C ATOM 324 O ARG A 23 2.218 -4.325 -8.973 1.00 0.00 O ATOM 325 CB ARG A 23 4.229 -4.742 -7.076 1.00 0.00 C ATOM 326 CG ARG A 23 5.050 -5.021 -5.824 1.00 0.00 C ATOM 327 CD ARG A 23 5.735 -3.764 -5.300 1.00 0.00 C ATOM 328 NE ARG A 23 6.477 -4.025 -4.069 1.00 0.00 N ATOM 329 CZ ARG A 23 6.974 -3.074 -3.279 1.00 0.00 C ATOM 330 NH1 ARG A 23 6.805 -1.793 -3.578 1.00 0.00 N ATOM 331 NH2 ARG A 23 7.636 -3.407 -2.182 1.00 0.00 N ATOM 0 H ARG A 23 2.103 -4.842 -5.649 1.00 0.00 H new ATOM 0 HA ARG A 23 3.782 -2.695 -6.684 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.694 -5.649 -7.358 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.905 -4.502 -7.897 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.402 -5.431 -5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.802 -5.779 -6.045 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.415 -3.377 -6.059 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.988 -2.992 -5.117 1.00 0.00 H new ATOM 0 HE ARG A 23 6.624 -4.997 -3.797 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.291 -1.529 -4.419 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.189 -1.072 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.765 -4.390 -1.943 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.017 -2.680 -1.576 1.00 0.00 H new ATOM 345 N VAL A 24 2.055 -2.149 -8.426 1.00 0.00 N ATOM 346 CA VAL A 24 1.275 -1.787 -9.594 1.00 0.00 C ATOM 347 C VAL A 24 2.128 -1.906 -10.845 1.00 0.00 C ATOM 348 O VAL A 24 1.659 -2.352 -11.883 1.00 0.00 O ATOM 349 CB VAL A 24 0.716 -0.351 -9.479 1.00 0.00 C ATOM 350 CG1 VAL A 24 -0.122 0.014 -10.696 1.00 0.00 C ATOM 351 CG2 VAL A 24 -0.101 -0.198 -8.204 1.00 0.00 C ATOM 0 H VAL A 24 2.272 -1.366 -7.809 1.00 0.00 H new ATOM 0 HA VAL A 24 0.432 -2.475 -9.658 1.00 0.00 H new ATOM 0 HB VAL A 24 1.562 0.335 -9.437 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.501 1.030 -10.585 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.494 -0.048 -11.593 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.959 -0.678 -10.782 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.487 0.819 -8.139 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.933 -0.902 -8.219 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.531 -0.402 -7.340 1.00 0.00 H new ATOM 361 N ARG A 25 3.397 -1.537 -10.721 1.00 0.00 N ATOM 362 CA ARG A 25 4.335 -1.615 -11.835 1.00 0.00 C ATOM 363 C ARG A 25 4.411 -3.043 -12.368 1.00 0.00 C ATOM 364 O ARG A 25 4.247 -3.284 -13.565 1.00 0.00 O ATOM 365 CB ARG A 25 5.726 -1.155 -11.388 1.00 0.00 C ATOM 366 CG ARG A 25 5.768 0.275 -10.867 1.00 0.00 C ATOM 367 CD ARG A 25 5.466 1.293 -11.959 1.00 0.00 C ATOM 368 NE ARG A 25 5.379 2.652 -11.426 1.00 0.00 N ATOM 369 CZ ARG A 25 5.498 3.752 -12.163 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.786 3.668 -13.459 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.358 4.943 -11.596 1.00 0.00 N ATOM 0 H ARG A 25 3.802 -1.179 -9.856 1.00 0.00 H new ATOM 0 HA ARG A 25 3.981 -0.960 -12.631 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.086 -1.826 -10.608 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.415 -1.245 -12.228 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.046 0.387 -10.058 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.753 0.478 -10.445 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.244 1.251 -12.721 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.527 1.034 -12.448 1.00 0.00 H new ATOM 0 HE ARG A 25 5.217 2.763 -10.425 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.917 2.755 -13.894 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.876 4.517 -14.018 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.160 5.013 -10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.449 5.789 -12.158 1.00 0.00 H new ATOM 385 N CYS A 26 4.626 -3.985 -11.459 1.00 0.00 N ATOM 386 CA CYS A 26 4.782 -5.388 -11.819 1.00 0.00 C ATOM 387 C CYS A 26 3.471 -5.979 -12.334 1.00 0.00 C ATOM 388 O CYS A 26 3.461 -6.734 -13.308 1.00 0.00 O ATOM 389 CB CYS A 26 5.274 -6.179 -10.607 1.00 0.00 C ATOM 390 SG CYS A 26 6.724 -5.453 -9.808 1.00 0.00 S ATOM 0 H CYS A 26 4.697 -3.800 -10.458 1.00 0.00 H new ATOM 0 HA CYS A 26 5.517 -5.455 -12.621 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.466 -6.251 -9.879 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.513 -7.195 -10.920 1.00 0.00 H new ATOM 0 HG CYS A 26 7.071 -6.185 -8.791 1.00 0.00 H new ATOM 396 N CYS A 27 2.369 -5.623 -11.691 1.00 0.00 N ATOM 397 CA CYS A 27 1.066 -6.163 -12.057 1.00 0.00 C ATOM 398 C CYS A 27 0.579 -5.569 -13.379 1.00 0.00 C ATOM 399 O CYS A 27 -0.156 -6.217 -14.128 1.00 0.00 O ATOM 400 CB CYS A 27 0.047 -5.891 -10.945 1.00 0.00 C ATOM 401 SG CYS A 27 -1.533 -6.740 -11.161 1.00 0.00 S ATOM 0 H CYS A 27 2.350 -4.963 -10.914 1.00 0.00 H new ATOM 0 HA CYS A 27 1.169 -7.240 -12.186 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.480 -6.191 -9.990 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.135 -4.818 -10.890 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.322 -6.447 -10.170 1.00 0.00 H new ATOM 407 N ARG A 28 1.004 -4.344 -13.670 1.00 0.00 N ATOM 408 CA ARG A 28 0.571 -3.649 -14.876 1.00 0.00 C ATOM 409 C ARG A 28 1.293 -4.192 -16.104 1.00 0.00 C ATOM 410 O ARG A 28 0.675 -4.423 -17.143 1.00 0.00 O ATOM 411 CB ARG A 28 0.814 -2.141 -14.741 1.00 0.00 C ATOM 412 CG ARG A 28 0.222 -1.314 -15.870 1.00 0.00 C ATOM 413 CD ARG A 28 0.383 0.176 -15.610 1.00 0.00 C ATOM 414 NE ARG A 28 1.788 0.578 -15.551 1.00 0.00 N ATOM 415 CZ ARG A 28 2.194 1.814 -15.261 1.00 0.00 C ATOM 416 NH1 ARG A 28 1.308 2.746 -14.936 1.00 0.00 N ATOM 417 NH2 ARG A 28 3.488 2.114 -15.272 1.00 0.00 N ATOM 0 H ARG A 28 1.649 -3.812 -13.086 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.498 -3.822 -15.002 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.393 -1.799 -13.795 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.888 -1.959 -14.696 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.710 -1.576 -16.809 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.835 -1.553 -15.982 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.121 0.737 -16.397 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.107 0.434 -14.671 1.00 0.00 H new ATOM 0 HE ARG A 28 2.498 -0.128 -15.743 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.314 2.517 -14.908 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.620 3.691 -14.714 1.00 0.00 H new ATOM 0 HH21 ARG A 28 4.176 1.397 -15.503 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.794 3.061 -15.049 1.00 0.00 H new ATOM 431 N ILE A 29 2.601 -4.401 -15.983 1.00 0.00 N ATOM 432 CA ILE A 29 3.378 -4.940 -17.091 1.00 0.00 C ATOM 433 C ILE A 29 3.048 -6.418 -17.295 1.00 0.00 C ATOM 434 O ILE A 29 2.998 -6.897 -18.429 1.00 0.00 O ATOM 435 CB ILE A 29 4.907 -4.750 -16.887 1.00 0.00 C ATOM 436 CG1 ILE A 29 5.681 -5.246 -18.117 1.00 0.00 C ATOM 437 CG2 ILE A 29 5.385 -5.467 -15.629 1.00 0.00 C ATOM 438 CD1 ILE A 29 7.181 -5.063 -18.010 1.00 0.00 C ATOM 0 H ILE A 29 3.139 -4.207 -15.138 1.00 0.00 H new ATOM 0 HA ILE A 29 3.102 -4.380 -17.985 1.00 0.00 H new ATOM 0 HB ILE A 29 5.100 -3.685 -16.762 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.463 -6.303 -18.270 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.322 -4.716 -18.999 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.458 -5.318 -15.511 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.864 -5.064 -14.760 1.00 0.00 H new ATOM 0 HG23 ILE A 29 5.175 -6.533 -15.716 1.00 0.00 H new ATOM 0 HD11 ILE A 29 7.659 -5.437 -18.916 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.411 -4.004 -17.889 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.554 -5.616 -17.148 1.00 0.00 H new