USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 219 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.149 (180deg=-0.149) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= 1.95 (180deg=1.42) USER MOD Single : A 10 LYS NZ :NH3+ -116:sc= -0.621 (180deg=-1.28) USER MOD Single : A 15 SER OG : rot 180:sc= 0.0242 USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= 1.1 (180deg=0.715) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.43! C(o=-3.2!,f=-2.4!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.174 6.632 9.360 1.00 0.00 N HETATM 2 CA PCA A 1 3.230 7.548 8.952 1.00 0.00 C HETATM 3 CB PCA A 1 3.604 8.262 10.262 1.00 0.00 C HETATM 4 CG PCA A 1 2.781 7.610 11.365 1.00 0.00 C HETATM 5 CD PCA A 1 1.981 6.543 10.660 1.00 0.00 C HETATM 6 OE PCA A 1 1.318 5.695 11.286 1.00 0.00 O HETATM 7 C PCA A 1 4.423 6.796 8.379 1.00 0.00 C HETATM 8 O PCA A 1 5.531 7.326 8.309 1.00 0.00 O HETATM 0 H2 PCA A 1 1.375 7.174 9.746 1.00 0.00 H new HETATM 0 HA PCA A 1 2.916 8.234 8.165 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.670 8.164 10.465 1.00 0.00 H new HETATM 0 HB3 PCA A 1 3.388 9.328 10.197 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.421 7.182 12.137 1.00 0.00 H new HETATM 0 HG3 PCA A 1 2.131 8.334 11.856 1.00 0.00 H new ATOM 15 N ARG A 2 4.183 5.559 7.968 1.00 0.00 N ATOM 16 CA ARG A 2 5.230 4.728 7.394 1.00 0.00 C ATOM 17 C ARG A 2 5.549 5.178 5.971 1.00 0.00 C ATOM 18 O ARG A 2 4.646 5.507 5.201 1.00 0.00 O ATOM 19 CB ARG A 2 4.812 3.256 7.402 1.00 0.00 C ATOM 20 CG ARG A 2 4.584 2.683 8.794 1.00 0.00 C ATOM 21 CD ARG A 2 4.467 1.166 8.756 1.00 0.00 C ATOM 22 NE ARG A 2 3.258 0.705 8.069 1.00 0.00 N ATOM 23 CZ ARG A 2 3.154 -0.480 7.461 1.00 0.00 C ATOM 24 NH1 ARG A 2 4.212 -1.280 7.365 1.00 0.00 N ATOM 25 NH2 ARG A 2 1.994 -0.861 6.935 1.00 0.00 N ATOM 0 H ARG A 2 3.270 5.108 8.022 1.00 0.00 H new ATOM 0 HA ARG A 2 6.127 4.838 8.003 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.896 3.146 6.821 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.581 2.668 6.900 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.408 2.970 9.447 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.676 3.109 9.221 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.343 0.751 8.257 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.469 0.781 9.776 1.00 0.00 H new ATOM 0 HE ARG A 2 2.448 1.325 8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.108 -0.990 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.127 -2.184 6.900 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.181 -0.248 6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.917 -1.766 6.471 1.00 0.00 H new ATOM 39 N ALA A 3 6.833 5.203 5.634 1.00 0.00 N ATOM 40 CA ALA A 3 7.270 5.619 4.306 1.00 0.00 C ATOM 41 C ALA A 3 7.009 4.527 3.275 1.00 0.00 C ATOM 42 O ALA A 3 7.225 3.345 3.542 1.00 0.00 O ATOM 43 CB ALA A 3 8.745 5.988 4.325 1.00 0.00 C ATOM 0 H ALA A 3 7.591 4.940 6.263 1.00 0.00 H new ATOM 0 HA ALA A 3 6.692 6.498 4.020 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.056 6.296 3.327 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.906 6.808 5.025 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.332 5.124 4.637 1.00 0.00 H new ATOM 49 N CYS A 4 6.546 4.927 2.102 1.00 0.00 N ATOM 50 CA CYS A 4 6.251 3.980 1.038 1.00 0.00 C ATOM 51 C CYS A 4 6.579 4.568 -0.330 1.00 0.00 C ATOM 52 O CYS A 4 6.227 5.712 -0.626 1.00 0.00 O ATOM 53 CB CYS A 4 4.772 3.580 1.085 1.00 0.00 C ATOM 54 SG CYS A 4 4.208 2.597 -0.347 1.00 0.00 S ATOM 0 H CYS A 4 6.366 5.902 1.862 1.00 0.00 H new ATOM 0 HA CYS A 4 6.873 3.098 1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.592 3.009 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.166 4.484 1.151 1.00 0.00 H new ATOM 59 N PRO A 5 7.250 3.783 -1.188 1.00 0.00 N ATOM 60 CA PRO A 5 7.605 4.212 -2.539 1.00 0.00 C ATOM 61 C PRO A 5 6.368 4.281 -3.429 1.00 0.00 C ATOM 62 O PRO A 5 5.428 3.508 -3.249 1.00 0.00 O ATOM 63 CB PRO A 5 8.562 3.123 -3.024 1.00 0.00 C ATOM 64 CG PRO A 5 8.181 1.909 -2.249 1.00 0.00 C ATOM 65 CD PRO A 5 7.696 2.403 -0.912 1.00 0.00 C ATOM 0 HA PRO A 5 8.048 5.207 -2.564 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.460 2.956 -4.096 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.601 3.399 -2.842 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.401 1.347 -2.763 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.032 1.238 -2.131 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.881 1.788 -0.530 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.490 2.381 -0.165 1.00 0.00 H new ATOM 73 N ARG A 6 6.359 5.212 -4.375 1.00 0.00 N ATOM 74 CA ARG A 6 5.220 5.367 -5.268 1.00 0.00 C ATOM 75 C ARG A 6 4.963 4.084 -6.054 1.00 0.00 C ATOM 76 O ARG A 6 5.777 3.670 -6.879 1.00 0.00 O ATOM 77 CB ARG A 6 5.441 6.542 -6.224 1.00 0.00 C ATOM 78 CG ARG A 6 4.283 6.778 -7.184 1.00 0.00 C ATOM 79 CD ARG A 6 2.967 6.966 -6.442 1.00 0.00 C ATOM 80 NE ARG A 6 1.851 7.219 -7.354 1.00 0.00 N ATOM 81 CZ ARG A 6 0.579 7.335 -6.965 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.255 7.172 -5.685 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.369 7.604 -7.858 1.00 0.00 N ATOM 0 H ARG A 6 7.123 5.867 -4.542 1.00 0.00 H new ATOM 0 HA ARG A 6 4.341 5.575 -4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.607 7.447 -5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.349 6.364 -6.801 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.488 7.660 -7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.198 5.933 -7.867 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.755 6.076 -5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.060 7.799 -5.745 1.00 0.00 H new ATOM 0 HE ARG A 6 2.058 7.313 -8.348 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.979 6.958 -4.999 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.717 7.261 -5.390 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.125 7.722 -8.841 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.340 7.692 -7.560 1.00 0.00 H new ATOM 97 N ILE A 7 3.823 3.469 -5.782 1.00 0.00 N ATOM 98 CA ILE A 7 3.429 2.237 -6.438 1.00 0.00 C ATOM 99 C ILE A 7 1.911 2.222 -6.609 1.00 0.00 C ATOM 100 O ILE A 7 1.197 2.961 -5.927 1.00 0.00 O ATOM 101 CB ILE A 7 3.891 0.998 -5.627 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.710 -0.290 -6.443 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.134 0.905 -4.309 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.206 -1.535 -5.737 1.00 0.00 C ATOM 0 H ILE A 7 3.146 3.812 -5.100 1.00 0.00 H new ATOM 0 HA ILE A 7 3.909 2.191 -7.415 1.00 0.00 H new ATOM 0 HB ILE A 7 4.952 1.116 -5.408 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.653 -0.414 -6.679 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.238 -0.186 -7.391 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.473 0.029 -3.756 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.320 1.802 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.066 0.817 -4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.045 -2.404 -6.375 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.270 -1.433 -5.525 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.661 -1.665 -4.802 1.00 0.00 H new ATOM 116 N LEU A 8 1.418 1.409 -7.529 1.00 0.00 N ATOM 117 CA LEU A 8 -0.011 1.328 -7.783 1.00 0.00 C ATOM 118 C LEU A 8 -0.492 -0.114 -7.739 1.00 0.00 C ATOM 119 O LEU A 8 -0.656 -0.763 -8.769 1.00 0.00 O ATOM 120 CB LEU A 8 -0.355 1.974 -9.126 1.00 0.00 C ATOM 121 CG LEU A 8 -0.285 3.501 -9.134 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.012 4.019 -10.537 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.575 4.099 -8.596 1.00 0.00 C ATOM 0 H LEU A 8 1.987 0.795 -8.113 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.527 1.877 -6.995 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.326 1.588 -9.885 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.361 1.668 -9.415 1.00 0.00 H new ATOM 0 HG LEU A 8 0.537 3.806 -8.486 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.034 5.108 -10.520 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.938 3.621 -10.893 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.812 3.700 -11.205 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.505 5.187 -8.610 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.411 3.781 -9.219 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.735 3.759 -7.573 1.00 0.00 H new ATOM 135 N LYS A 9 -0.720 -0.601 -6.532 1.00 0.00 N ATOM 136 CA LYS A 9 -1.193 -1.959 -6.326 1.00 0.00 C ATOM 137 C LYS A 9 -2.391 -1.934 -5.387 1.00 0.00 C ATOM 138 O LYS A 9 -2.299 -1.379 -4.291 1.00 0.00 O ATOM 139 CB LYS A 9 -0.047 -2.821 -5.749 1.00 0.00 C ATOM 140 CG LYS A 9 -0.431 -4.251 -5.368 1.00 0.00 C ATOM 141 CD LYS A 9 -0.888 -4.347 -3.916 1.00 0.00 C ATOM 142 CE LYS A 9 -1.359 -5.748 -3.555 1.00 0.00 C ATOM 143 NZ LYS A 9 -0.243 -6.639 -3.135 1.00 0.00 N ATOM 0 H LYS A 9 -0.584 -0.070 -5.672 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.506 -2.398 -7.273 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.759 -2.862 -6.482 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.351 -2.322 -4.866 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.228 -4.600 -6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.422 -4.911 -5.525 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.067 -4.060 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.697 -3.637 -3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.091 -5.685 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.867 -6.188 -4.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.631 -7.490 -2.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.313 -6.916 -3.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.369 -6.135 -2.462 1.00 0.00 H new ATOM 157 N LYS A 10 -3.511 -2.524 -5.811 1.00 0.00 N ATOM 158 CA LYS A 10 -4.701 -2.554 -4.970 1.00 0.00 C ATOM 159 C LYS A 10 -4.440 -3.424 -3.758 1.00 0.00 C ATOM 160 O LYS A 10 -4.147 -4.610 -3.882 1.00 0.00 O ATOM 161 CB LYS A 10 -5.935 -3.032 -5.730 1.00 0.00 C ATOM 162 CG LYS A 10 -6.749 -1.871 -6.263 1.00 0.00 C ATOM 163 CD LYS A 10 -8.240 -2.117 -6.151 1.00 0.00 C ATOM 164 CE LYS A 10 -9.008 -0.806 -6.216 1.00 0.00 C ATOM 165 NZ LYS A 10 -8.722 0.069 -5.042 1.00 0.00 N ATOM 0 H LYS A 10 -3.615 -2.980 -6.718 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.913 -1.535 -4.647 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.628 -3.671 -6.558 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.556 -3.640 -5.071 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.490 -0.966 -5.714 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.489 -1.696 -7.307 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.566 -2.776 -6.956 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.460 -2.627 -5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.747 -0.278 -7.133 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.077 -1.014 -6.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.592 0.200 -4.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.995 -0.376 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.380 0.994 -5.373 1.00 0.00 H new ATOM 179 N CYS A 11 -4.498 -2.805 -2.599 1.00 0.00 N ATOM 180 CA CYS A 11 -4.210 -3.484 -1.352 1.00 0.00 C ATOM 181 C CYS A 11 -5.434 -4.099 -0.692 1.00 0.00 C ATOM 182 O CYS A 11 -6.531 -3.538 -0.714 1.00 0.00 O ATOM 183 CB CYS A 11 -3.561 -2.501 -0.385 1.00 0.00 C ATOM 184 SG CYS A 11 -4.523 -0.974 -0.134 1.00 0.00 S ATOM 0 H CYS A 11 -4.745 -1.821 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.539 -4.308 -1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.419 -2.992 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.571 -2.239 -0.758 1.00 0.00 H new ATOM 189 N ARG A 12 -5.213 -5.251 -0.078 1.00 0.00 N ATOM 190 CA ARG A 12 -6.251 -5.958 0.647 1.00 0.00 C ATOM 191 C ARG A 12 -5.986 -5.803 2.143 1.00 0.00 C ATOM 192 O ARG A 12 -6.807 -6.176 2.981 1.00 0.00 O ATOM 193 CB ARG A 12 -6.261 -7.437 0.259 1.00 0.00 C ATOM 194 CG ARG A 12 -6.477 -7.675 -1.226 1.00 0.00 C ATOM 195 CD ARG A 12 -7.847 -7.194 -1.672 1.00 0.00 C ATOM 196 NE ARG A 12 -8.086 -7.460 -3.092 1.00 0.00 N ATOM 197 CZ ARG A 12 -9.244 -7.228 -3.711 1.00 0.00 C ATOM 198 NH1 ARG A 12 -10.272 -6.719 -3.035 1.00 0.00 N ATOM 199 NH2 ARG A 12 -9.376 -7.501 -5.005 1.00 0.00 N ATOM 0 H ARG A 12 -4.307 -5.720 -0.070 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.226 -5.540 0.397 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.315 -7.889 0.557 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.047 -7.945 0.818 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.705 -7.157 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.374 -8.738 -1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.616 -7.686 -1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.935 -6.124 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.319 -7.847 -3.642 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -10.174 -6.506 -2.042 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -11.157 -6.542 -3.510 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.590 -7.889 -5.527 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -10.263 -7.323 -5.476 1.00 0.00 H new ATOM 213 N ARG A 13 -4.809 -5.248 2.445 1.00 0.00 N ATOM 214 CA ARG A 13 -4.337 -5.004 3.809 1.00 0.00 C ATOM 215 C ARG A 13 -2.911 -4.477 3.749 1.00 0.00 C ATOM 216 O ARG A 13 -2.255 -4.604 2.718 1.00 0.00 O ATOM 217 CB ARG A 13 -4.370 -6.278 4.661 1.00 0.00 C ATOM 218 CG ARG A 13 -3.631 -7.456 4.044 1.00 0.00 C ATOM 219 CD ARG A 13 -3.828 -8.727 4.857 1.00 0.00 C ATOM 220 NE ARG A 13 -5.224 -9.177 4.856 1.00 0.00 N ATOM 221 CZ ARG A 13 -5.849 -9.694 3.792 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.192 -9.886 2.650 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.133 -10.035 3.880 1.00 0.00 N ATOM 0 H ARG A 13 -4.144 -4.950 1.732 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.001 -4.275 4.274 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.936 -6.061 5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.409 -6.562 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.985 -7.616 3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.568 -7.226 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.194 -9.516 4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.505 -8.553 5.883 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.753 -9.090 5.724 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.205 -9.638 2.582 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.676 -10.281 1.843 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.637 -9.902 4.757 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.613 -10.429 3.071 1.00 0.00 H new ATOM 237 N ASP A 14 -2.430 -3.896 4.841 1.00 0.00 N ATOM 238 CA ASP A 14 -1.062 -3.363 4.872 1.00 0.00 C ATOM 239 C ASP A 14 -0.048 -4.467 4.610 1.00 0.00 C ATOM 240 O ASP A 14 0.964 -4.243 3.962 1.00 0.00 O ATOM 241 CB ASP A 14 -0.729 -2.682 6.203 1.00 0.00 C ATOM 242 CG ASP A 14 -1.378 -1.325 6.353 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.341 -1.039 5.617 1.00 0.00 O ATOM 244 OD2 ASP A 14 -0.918 -0.545 7.213 1.00 0.00 O ATOM 0 H ASP A 14 -2.953 -3.780 5.709 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.006 -2.612 4.084 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.050 -3.324 7.023 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.352 -2.573 6.288 1.00 0.00 H new ATOM 249 N SER A 15 -0.340 -5.662 5.113 1.00 0.00 N ATOM 250 CA SER A 15 0.534 -6.816 4.930 1.00 0.00 C ATOM 251 C SER A 15 0.636 -7.187 3.449 1.00 0.00 C ATOM 252 O SER A 15 1.597 -7.816 3.015 1.00 0.00 O ATOM 253 CB SER A 15 -0.014 -7.998 5.726 1.00 0.00 C ATOM 254 OG SER A 15 -0.534 -7.561 6.971 1.00 0.00 O ATOM 0 H SER A 15 -1.182 -5.857 5.655 1.00 0.00 H new ATOM 0 HA SER A 15 1.532 -6.563 5.289 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.796 -8.498 5.154 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.777 -8.730 5.892 1.00 0.00 H new ATOM 0 HG SER A 15 -0.883 -8.330 7.468 1.00 0.00 H new ATOM 260 N ASP A 16 -0.375 -6.779 2.687 1.00 0.00 N ATOM 261 CA ASP A 16 -0.431 -7.037 1.252 1.00 0.00 C ATOM 262 C ASP A 16 0.461 -6.031 0.522 1.00 0.00 C ATOM 263 O ASP A 16 0.869 -6.230 -0.626 1.00 0.00 O ATOM 264 CB ASP A 16 -1.884 -6.913 0.784 1.00 0.00 C ATOM 265 CG ASP A 16 -2.121 -7.403 -0.627 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.234 -8.061 -1.204 1.00 0.00 O ATOM 267 OD2 ASP A 16 -3.217 -7.135 -1.156 1.00 0.00 O ATOM 0 H ASP A 16 -1.177 -6.261 3.046 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.072 -8.042 1.032 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.523 -7.475 1.465 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.188 -5.868 0.851 1.00 0.00 H new ATOM 272 N CYS A 17 0.758 -4.947 1.216 1.00 0.00 N ATOM 273 CA CYS A 17 1.599 -3.888 0.690 1.00 0.00 C ATOM 274 C CYS A 17 3.064 -4.152 1.021 1.00 0.00 C ATOM 275 O CYS A 17 3.391 -4.634 2.104 1.00 0.00 O ATOM 276 CB CYS A 17 1.143 -2.545 1.251 1.00 0.00 C ATOM 277 SG CYS A 17 -0.458 -2.002 0.583 1.00 0.00 S ATOM 0 H CYS A 17 0.421 -4.776 2.164 1.00 0.00 H new ATOM 0 HA CYS A 17 1.505 -3.862 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.072 -2.616 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.898 -1.790 1.030 1.00 0.00 H new ATOM 282 N PRO A 18 3.969 -3.858 0.078 1.00 0.00 N ATOM 283 CA PRO A 18 5.403 -4.082 0.266 1.00 0.00 C ATOM 284 C PRO A 18 6.041 -3.125 1.272 1.00 0.00 C ATOM 285 O PRO A 18 5.701 -1.944 1.335 1.00 0.00 O ATOM 286 CB PRO A 18 5.986 -3.849 -1.127 1.00 0.00 C ATOM 287 CG PRO A 18 5.018 -2.935 -1.797 1.00 0.00 C ATOM 288 CD PRO A 18 3.663 -3.297 -1.253 1.00 0.00 C ATOM 0 HA PRO A 18 5.596 -5.075 0.673 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.978 -3.402 -1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.089 -4.786 -1.674 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.257 -1.892 -1.588 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.050 -3.058 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.012 -2.425 -1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.155 -4.023 -1.888 1.00 0.00 H new ATOM 296 N GLY A 19 6.986 -3.651 2.041 1.00 0.00 N ATOM 297 CA GLY A 19 7.693 -2.854 3.027 1.00 0.00 C ATOM 298 C GLY A 19 6.778 -2.143 4.002 1.00 0.00 C ATOM 299 O GLY A 19 5.873 -2.747 4.579 1.00 0.00 O ATOM 0 H GLY A 19 7.278 -4.627 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.372 -3.499 3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.306 -2.115 2.512 1.00 0.00 H new ATOM 303 N GLU A 20 7.026 -0.853 4.187 1.00 0.00 N ATOM 304 CA GLU A 20 6.242 -0.036 5.102 1.00 0.00 C ATOM 305 C GLU A 20 5.038 0.602 4.412 1.00 0.00 C ATOM 306 O GLU A 20 4.482 1.578 4.910 1.00 0.00 O ATOM 307 CB GLU A 20 7.128 1.052 5.711 1.00 0.00 C ATOM 308 CG GLU A 20 8.151 0.533 6.707 1.00 0.00 C ATOM 309 CD GLU A 20 7.518 0.081 8.007 1.00 0.00 C ATOM 310 OE1 GLU A 20 6.736 -0.894 7.987 1.00 0.00 O ATOM 311 OE2 GLU A 20 7.771 0.721 9.045 1.00 0.00 O ATOM 0 H GLU A 20 7.772 -0.347 3.710 1.00 0.00 H new ATOM 0 HA GLU A 20 5.863 -0.690 5.887 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.650 1.572 4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.494 1.787 6.207 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.695 -0.300 6.263 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.881 1.316 6.915 1.00 0.00 H new ATOM 318 N CYS A 21 4.623 0.054 3.280 1.00 0.00 N ATOM 319 CA CYS A 21 3.471 0.595 2.572 1.00 0.00 C ATOM 320 C CYS A 21 2.182 0.251 3.307 1.00 0.00 C ATOM 321 O CYS A 21 2.026 -0.857 3.826 1.00 0.00 O ATOM 322 CB CYS A 21 3.429 0.082 1.136 1.00 0.00 C ATOM 323 SG CYS A 21 4.785 0.703 0.090 1.00 0.00 S ATOM 0 H CYS A 21 5.059 -0.754 2.836 1.00 0.00 H new ATOM 0 HA CYS A 21 3.567 1.680 2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.463 -1.007 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.477 0.366 0.687 1.00 0.00 H new ATOM 328 N ILE A 22 1.267 1.205 3.352 1.00 0.00 N ATOM 329 CA ILE A 22 -0.009 1.010 4.026 1.00 0.00 C ATOM 330 C ILE A 22 -1.142 0.997 3.013 1.00 0.00 C ATOM 331 O ILE A 22 -1.017 1.547 1.915 1.00 0.00 O ATOM 332 CB ILE A 22 -0.288 2.107 5.083 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.425 3.483 4.421 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.814 2.127 6.131 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.787 4.593 5.385 1.00 0.00 C ATOM 0 H ILE A 22 1.383 2.126 2.929 1.00 0.00 H new ATOM 0 HA ILE A 22 0.048 0.051 4.540 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.232 1.873 5.575 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.515 3.734 3.929 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.187 3.427 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.603 2.903 6.866 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.860 1.159 6.629 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.770 2.333 5.650 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.866 5.535 4.842 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.742 4.366 5.859 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.014 4.678 6.149 1.00 0.00 H new ATOM 347 N CYS A 23 -2.244 0.375 3.379 1.00 0.00 N ATOM 348 CA CYS A 23 -3.392 0.306 2.501 1.00 0.00 C ATOM 349 C CYS A 23 -4.187 1.605 2.590 1.00 0.00 C ATOM 350 O CYS A 23 -4.954 1.816 3.529 1.00 0.00 O ATOM 351 CB CYS A 23 -4.272 -0.889 2.872 1.00 0.00 C ATOM 352 SG CYS A 23 -5.510 -1.312 1.607 1.00 0.00 S ATOM 0 H CYS A 23 -2.368 -0.090 4.278 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.049 0.173 1.475 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.635 -1.756 3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.784 -0.674 3.810 1.00 0.00 H new ATOM 357 N LYS A 24 -3.992 2.480 1.613 1.00 0.00 N ATOM 358 CA LYS A 24 -4.687 3.759 1.593 1.00 0.00 C ATOM 359 C LYS A 24 -6.168 3.578 1.263 1.00 0.00 C ATOM 360 O LYS A 24 -6.540 2.612 0.608 1.00 0.00 O ATOM 361 CB LYS A 24 -4.024 4.709 0.597 1.00 0.00 C ATOM 362 CG LYS A 24 -3.334 5.879 1.274 1.00 0.00 C ATOM 363 CD LYS A 24 -2.493 6.687 0.299 1.00 0.00 C ATOM 364 CE LYS A 24 -1.829 7.875 0.985 1.00 0.00 C ATOM 365 NZ LYS A 24 -0.940 7.455 2.102 1.00 0.00 N ATOM 0 H LYS A 24 -3.360 2.328 0.827 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.620 4.197 2.589 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.295 4.156 0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.777 5.087 -0.095 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.083 6.527 1.730 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.700 5.509 2.079 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.729 6.046 -0.142 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.121 7.042 -0.518 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.249 8.437 0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.597 8.547 1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.223 8.189 2.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.506 7.320 2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.469 6.562 1.854 1.00 0.00 H new ATOM 379 N GLY A 25 -6.997 4.516 1.735 1.00 0.00 N ATOM 380 CA GLY A 25 -8.443 4.466 1.508 1.00 0.00 C ATOM 381 C GLY A 25 -8.821 4.232 0.054 1.00 0.00 C ATOM 382 O GLY A 25 -9.815 3.568 -0.237 1.00 0.00 O ATOM 0 H GLY A 25 -6.688 5.322 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.871 3.671 2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.888 5.402 1.845 1.00 0.00 H new ATOM 386 N ASN A 26 -8.012 4.765 -0.855 1.00 0.00 N ATOM 387 CA ASN A 26 -8.229 4.606 -2.294 1.00 0.00 C ATOM 388 C ASN A 26 -8.169 3.120 -2.678 1.00 0.00 C ATOM 389 O ASN A 26 -8.709 2.689 -3.702 1.00 0.00 O ATOM 390 CB ASN A 26 -7.180 5.441 -3.053 1.00 0.00 C ATOM 391 CG ASN A 26 -6.678 4.802 -4.340 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.380 4.549 -4.390 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.433 4.558 -5.277 1.00 0.00 N flip ATOM 0 H ASN A 26 -7.188 5.319 -0.619 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.220 4.968 -2.568 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.610 6.414 -3.289 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.330 5.619 -2.395 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.428 4.768 -5.198 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -7.065 4.145 -6.134 1.00 0.00 H new ATOM 400 N GLY A 27 -7.532 2.337 -1.825 1.00 0.00 N ATOM 401 CA GLY A 27 -7.422 0.915 -2.053 1.00 0.00 C ATOM 402 C GLY A 27 -6.142 0.559 -2.759 1.00 0.00 C ATOM 403 O GLY A 27 -6.056 -0.471 -3.425 1.00 0.00 O ATOM 0 H GLY A 27 -7.085 2.666 -0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.469 0.389 -1.099 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.271 0.575 -2.646 1.00 0.00 H new ATOM 407 N TYR A 28 -5.138 1.402 -2.593 1.00 0.00 N ATOM 408 CA TYR A 28 -3.834 1.179 -3.186 1.00 0.00 C ATOM 409 C TYR A 28 -2.772 1.317 -2.123 1.00 0.00 C ATOM 410 O TYR A 28 -2.969 1.992 -1.109 1.00 0.00 O ATOM 411 CB TYR A 28 -3.516 2.154 -4.325 1.00 0.00 C ATOM 412 CG TYR A 28 -4.104 1.777 -5.670 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.454 1.497 -5.816 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.297 1.704 -6.798 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.982 1.154 -7.041 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.819 1.360 -8.026 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.164 1.086 -8.145 1.00 0.00 C ATOM 418 OH TYR A 28 -5.692 0.738 -9.365 1.00 0.00 O ATOM 0 H TYR A 28 -5.205 2.259 -2.044 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.847 0.174 -3.608 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.881 3.143 -4.050 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.433 2.231 -4.427 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.103 1.549 -4.954 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.242 1.921 -6.711 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.036 0.939 -7.135 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.176 1.305 -8.892 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.982 0.737 -10.041 1.00 0.00 H new ATOM 428 N CYS A 29 -1.657 0.680 -2.372 1.00 0.00 N ATOM 429 CA CYS A 29 -0.535 0.716 -1.453 1.00 0.00 C ATOM 430 C CYS A 29 0.146 2.075 -1.489 1.00 0.00 C ATOM 431 O CYS A 29 0.541 2.555 -2.553 1.00 0.00 O ATOM 432 CB CYS A 29 0.457 -0.389 -1.801 1.00 0.00 C ATOM 433 SG CYS A 29 -0.163 -2.057 -1.426 1.00 0.00 S ATOM 0 H CYS A 29 -1.496 0.123 -3.211 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.906 0.551 -0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.699 -0.329 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.384 -0.222 -1.252 1.00 0.00 H new ATOM 438 N GLY A 30 0.266 2.687 -0.324 1.00 0.00 N ATOM 439 CA GLY A 30 0.892 3.981 -0.224 1.00 0.00 C ATOM 440 C GLY A 30 1.032 4.408 1.214 1.00 0.00 C ATOM 441 O GLY A 30 1.535 3.604 2.024 1.00 0.00 O ATOM 442 OXT GLY A 30 0.613 5.537 1.544 1.00 0.00 O ATOM 0 H GLY A 30 -0.064 2.304 0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.875 3.950 -0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.301 4.717 -0.769 1.00 0.00 H new TER 446 GLY A 30