USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 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 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= 2.11 (180deg=0.792) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00656 USER MOD Single : A 24 LYS NZ :NH3+ 140:sc= 0.918 (180deg=0.39) USER MOD Single : A 26 ASN :FLIP amide:sc= -2.31! C(o=-3.9!,f=-2.3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.051 6.375 11.117 1.00 0.00 N HETATM 2 CA PCA A 1 6.977 6.925 10.140 1.00 0.00 C HETATM 3 CB PCA A 1 8.230 7.213 10.986 1.00 0.00 C HETATM 4 CG PCA A 1 7.968 6.618 12.365 1.00 0.00 C HETATM 5 CD PCA A 1 6.608 5.977 12.239 1.00 0.00 C HETATM 6 OE PCA A 1 6.222 5.083 13.021 1.00 0.00 O HETATM 7 C PCA A 1 7.276 5.906 9.048 1.00 0.00 C HETATM 8 O PCA A 1 8.424 5.718 8.661 1.00 0.00 O HETATM 0 H2 PCA A 1 5.860 7.085 11.853 1.00 0.00 H new HETATM 0 HA PCA A 1 6.595 7.805 9.623 1.00 0.00 H new HETATM 0 HB2 PCA A 1 9.115 6.766 10.533 1.00 0.00 H new HETATM 0 HB3 PCA A 1 8.414 8.285 11.055 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.730 5.886 12.634 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.976 7.386 13.138 1.00 0.00 H new ATOM 15 N ARG A 2 6.228 5.239 8.578 1.00 0.00 N ATOM 16 CA ARG A 2 6.365 4.219 7.546 1.00 0.00 C ATOM 17 C ARG A 2 6.805 4.829 6.228 1.00 0.00 C ATOM 18 O ARG A 2 6.276 5.854 5.796 1.00 0.00 O ATOM 19 CB ARG A 2 5.047 3.476 7.344 1.00 0.00 C ATOM 20 CG ARG A 2 4.497 2.818 8.597 1.00 0.00 C ATOM 21 CD ARG A 2 5.260 1.554 8.990 1.00 0.00 C ATOM 22 NE ARG A 2 6.616 1.827 9.474 1.00 0.00 N ATOM 23 CZ ARG A 2 6.912 2.514 10.575 1.00 0.00 C ATOM 24 NH1 ARG A 2 5.951 2.950 11.386 1.00 0.00 N ATOM 25 NH2 ARG A 2 8.186 2.738 10.873 1.00 0.00 N ATOM 0 H ARG A 2 5.271 5.387 8.897 1.00 0.00 H new ATOM 0 HA ARG A 2 7.128 3.516 7.881 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.305 4.176 6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.189 2.712 6.580 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.535 3.530 9.421 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.448 2.568 8.439 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.703 1.027 9.765 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.315 0.888 8.129 1.00 0.00 H new ATOM 0 HE ARG A 2 7.394 1.462 8.924 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.973 2.759 11.167 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.192 3.475 12.226 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.922 2.385 10.262 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.429 3.263 11.713 1.00 0.00 H new ATOM 39 N ALA A 3 7.766 4.187 5.601 1.00 0.00 N ATOM 40 CA ALA A 3 8.285 4.645 4.324 1.00 0.00 C ATOM 41 C ALA A 3 7.693 3.842 3.175 1.00 0.00 C ATOM 42 O ALA A 3 7.599 2.614 3.238 1.00 0.00 O ATOM 43 CB ALA A 3 9.802 4.563 4.297 1.00 0.00 C ATOM 0 H ALA A 3 8.209 3.339 5.955 1.00 0.00 H new ATOM 0 HA ALA A 3 7.992 5.688 4.200 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.168 4.911 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.214 5.189 5.088 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.113 3.530 4.452 1.00 0.00 H new ATOM 49 N CYS A 4 7.304 4.538 2.123 1.00 0.00 N ATOM 50 CA CYS A 4 6.728 3.899 0.952 1.00 0.00 C ATOM 51 C CYS A 4 6.962 4.761 -0.280 1.00 0.00 C ATOM 52 O CYS A 4 6.728 5.969 -0.260 1.00 0.00 O ATOM 53 CB CYS A 4 5.226 3.654 1.149 1.00 0.00 C ATOM 54 SG CYS A 4 4.417 2.804 -0.250 1.00 0.00 S ATOM 0 H CYS A 4 7.377 5.553 2.055 1.00 0.00 H new ATOM 0 HA CYS A 4 7.216 2.935 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.081 3.062 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.731 4.611 1.313 1.00 0.00 H new ATOM 59 N PRO A 5 7.445 4.147 -1.370 1.00 0.00 N ATOM 60 CA PRO A 5 7.717 4.849 -2.620 1.00 0.00 C ATOM 61 C PRO A 5 6.455 5.019 -3.463 1.00 0.00 C ATOM 62 O PRO A 5 5.339 4.987 -2.948 1.00 0.00 O ATOM 63 CB PRO A 5 8.706 3.915 -3.313 1.00 0.00 C ATOM 64 CG PRO A 5 8.310 2.550 -2.858 1.00 0.00 C ATOM 65 CD PRO A 5 7.765 2.710 -1.461 1.00 0.00 C ATOM 0 HA PRO A 5 8.093 5.860 -2.466 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.645 4.006 -4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.734 4.145 -3.032 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.559 2.122 -3.522 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.165 1.874 -2.867 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.881 2.093 -1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.498 2.415 -0.710 1.00 0.00 H new ATOM 73 N ARG A 6 6.631 5.177 -4.765 1.00 0.00 N ATOM 74 CA ARG A 6 5.497 5.321 -5.659 1.00 0.00 C ATOM 75 C ARG A 6 5.130 3.966 -6.248 1.00 0.00 C ATOM 76 O ARG A 6 5.928 3.349 -6.951 1.00 0.00 O ATOM 77 CB ARG A 6 5.807 6.326 -6.774 1.00 0.00 C ATOM 78 CG ARG A 6 4.654 6.534 -7.748 1.00 0.00 C ATOM 79 CD ARG A 6 3.379 6.947 -7.028 1.00 0.00 C ATOM 80 NE ARG A 6 2.259 7.138 -7.950 1.00 0.00 N ATOM 81 CZ ARG A 6 1.007 7.394 -7.560 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.713 7.452 -6.265 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.051 7.583 -8.467 1.00 0.00 N ATOM 0 H ARG A 6 7.542 5.208 -5.222 1.00 0.00 H new ATOM 0 HA ARG A 6 4.649 5.702 -5.090 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.069 7.284 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.681 5.983 -7.327 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.925 7.299 -8.476 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.476 5.614 -8.304 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.116 6.186 -6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.557 7.872 -6.479 1.00 0.00 H new ATOM 0 HE ARG A 6 2.445 7.072 -8.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.443 7.301 -5.569 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.243 7.647 -5.967 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.274 7.532 -9.461 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.904 7.778 -8.168 1.00 0.00 H new ATOM 97 N ILE A 7 3.925 3.508 -5.952 1.00 0.00 N ATOM 98 CA ILE A 7 3.453 2.227 -6.444 1.00 0.00 C ATOM 99 C ILE A 7 1.936 2.262 -6.613 1.00 0.00 C ATOM 100 O ILE A 7 1.255 3.089 -6.004 1.00 0.00 O ATOM 101 CB ILE A 7 3.862 1.073 -5.491 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.626 -0.291 -6.154 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.100 1.167 -4.175 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.087 -1.463 -5.315 1.00 0.00 C ATOM 0 H ILE A 7 3.253 4.009 -5.370 1.00 0.00 H new ATOM 0 HA ILE A 7 3.918 2.041 -7.412 1.00 0.00 H new ATOM 0 HB ILE A 7 4.927 1.170 -5.279 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.563 -0.403 -6.366 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.146 -0.314 -7.112 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.401 0.349 -3.521 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.323 2.118 -3.692 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.029 1.101 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.888 -2.393 -5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.157 -1.376 -5.125 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.549 -1.466 -4.367 1.00 0.00 H new ATOM 116 N LEU A 8 1.416 1.381 -7.449 1.00 0.00 N ATOM 117 CA LEU A 8 -0.012 1.312 -7.707 1.00 0.00 C ATOM 118 C LEU A 8 -0.494 -0.128 -7.621 1.00 0.00 C ATOM 119 O LEU A 8 -0.826 -0.753 -8.626 1.00 0.00 O ATOM 120 CB LEU A 8 -0.342 1.920 -9.072 1.00 0.00 C ATOM 121 CG LEU A 8 -0.330 3.448 -9.108 1.00 0.00 C ATOM 122 CD1 LEU A 8 -0.096 3.951 -10.523 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.634 4.007 -8.560 1.00 0.00 C ATOM 0 H LEU A 8 1.968 0.696 -7.966 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.533 1.893 -6.946 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.374 1.547 -9.804 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.327 1.570 -9.382 1.00 0.00 H new ATOM 0 HG LEU A 8 0.489 3.795 -8.478 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.091 5.041 -10.526 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.864 3.583 -10.886 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.892 3.590 -11.174 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.606 5.096 -8.594 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.467 3.646 -9.164 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.765 3.680 -7.529 1.00 0.00 H new ATOM 135 N LYS A 9 -0.517 -0.648 -6.405 1.00 0.00 N ATOM 136 CA LYS A 9 -0.949 -2.014 -6.164 1.00 0.00 C ATOM 137 C LYS A 9 -2.179 -2.012 -5.260 1.00 0.00 C ATOM 138 O LYS A 9 -2.141 -1.443 -4.171 1.00 0.00 O ATOM 139 CB LYS A 9 0.214 -2.805 -5.526 1.00 0.00 C ATOM 140 CG LYS A 9 -0.054 -4.291 -5.294 1.00 0.00 C ATOM 141 CD LYS A 9 -0.756 -4.540 -3.967 1.00 0.00 C ATOM 142 CE LYS A 9 -1.067 -6.015 -3.756 1.00 0.00 C ATOM 143 NZ LYS A 9 0.028 -6.739 -3.053 1.00 0.00 N ATOM 0 H LYS A 9 -0.240 -0.141 -5.565 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.223 -2.494 -7.103 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.091 -2.707 -6.165 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.463 -2.344 -4.570 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.666 -4.681 -6.107 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.889 -4.838 -5.314 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.128 -4.181 -3.151 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.682 -3.966 -3.933 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.987 -6.109 -3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.246 -6.486 -4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.334 -7.640 -2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.804 -6.926 -3.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.380 -6.157 -2.267 1.00 0.00 H new ATOM 157 N LYS A 10 -3.261 -2.649 -5.715 1.00 0.00 N ATOM 158 CA LYS A 10 -4.489 -2.722 -4.925 1.00 0.00 C ATOM 159 C LYS A 10 -4.253 -3.562 -3.685 1.00 0.00 C ATOM 160 O LYS A 10 -3.898 -4.740 -3.782 1.00 0.00 O ATOM 161 CB LYS A 10 -5.643 -3.307 -5.742 1.00 0.00 C ATOM 162 CG LYS A 10 -6.374 -2.275 -6.584 1.00 0.00 C ATOM 163 CD LYS A 10 -7.586 -2.870 -7.280 1.00 0.00 C ATOM 164 CE LYS A 10 -8.653 -3.287 -6.281 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.870 -3.813 -6.955 1.00 0.00 N ATOM 0 H LYS A 10 -3.310 -3.118 -6.620 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.765 -1.709 -4.632 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.255 -4.089 -6.395 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.354 -3.781 -5.065 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.689 -1.446 -5.950 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.692 -1.865 -7.329 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.002 -2.141 -7.975 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.280 -3.734 -7.870 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.249 -4.050 -5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.923 -2.433 -5.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.573 -4.086 -6.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.271 -3.077 -7.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.618 -4.644 -7.527 1.00 0.00 H new ATOM 179 N CYS A 11 -4.426 -2.945 -2.536 1.00 0.00 N ATOM 180 CA CYS A 11 -4.198 -3.614 -1.270 1.00 0.00 C ATOM 181 C CYS A 11 -5.467 -4.215 -0.684 1.00 0.00 C ATOM 182 O CYS A 11 -6.548 -3.634 -0.762 1.00 0.00 O ATOM 183 CB CYS A 11 -3.585 -2.637 -0.269 1.00 0.00 C ATOM 184 SG CYS A 11 -4.528 -1.088 -0.060 1.00 0.00 S ATOM 0 H CYS A 11 -4.726 -1.974 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.510 -4.437 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.501 -3.131 0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.573 -2.392 -0.591 1.00 0.00 H new ATOM 189 N ARG A 12 -5.307 -5.375 -0.067 1.00 0.00 N ATOM 190 CA ARG A 12 -6.413 -6.063 0.582 1.00 0.00 C ATOM 191 C ARG A 12 -6.146 -6.087 2.084 1.00 0.00 C ATOM 192 O ARG A 12 -6.883 -6.698 2.864 1.00 0.00 O ATOM 193 CB ARG A 12 -6.571 -7.483 0.027 1.00 0.00 C ATOM 194 CG ARG A 12 -5.390 -8.399 0.310 1.00 0.00 C ATOM 195 CD ARG A 12 -5.095 -9.294 -0.881 1.00 0.00 C ATOM 196 NE ARG A 12 -4.568 -8.526 -2.007 1.00 0.00 N ATOM 197 CZ ARG A 12 -4.400 -9.006 -3.237 1.00 0.00 C ATOM 198 NH1 ARG A 12 -4.711 -10.269 -3.515 1.00 0.00 N ATOM 199 NH2 ARG A 12 -3.912 -8.214 -4.186 1.00 0.00 N ATOM 0 H ARG A 12 -4.414 -5.864 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.347 -5.536 0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.471 -7.928 0.451 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.721 -7.425 -1.051 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.510 -7.801 0.546 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.603 -9.012 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.376 -10.060 -0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.006 -9.810 -1.185 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.311 -7.553 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.081 -10.876 -2.783 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.580 -10.630 -4.460 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.670 -7.247 -3.969 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.780 -8.573 -5.132 1.00 0.00 H new ATOM 213 N ARG A 13 -5.063 -5.398 2.451 1.00 0.00 N ATOM 214 CA ARG A 13 -4.588 -5.256 3.827 1.00 0.00 C ATOM 215 C ARG A 13 -3.181 -4.689 3.801 1.00 0.00 C ATOM 216 O ARG A 13 -2.495 -4.788 2.786 1.00 0.00 O ATOM 217 CB ARG A 13 -4.600 -6.579 4.604 1.00 0.00 C ATOM 218 CG ARG A 13 -3.917 -7.739 3.894 1.00 0.00 C ATOM 219 CD ARG A 13 -4.290 -9.064 4.535 1.00 0.00 C ATOM 220 NE ARG A 13 -5.742 -9.264 4.554 1.00 0.00 N ATOM 221 CZ ARG A 13 -6.346 -10.327 5.090 1.00 0.00 C ATOM 222 NH1 ARG A 13 -5.626 -11.294 5.651 1.00 0.00 N ATOM 223 NH2 ARG A 13 -7.673 -10.420 5.068 1.00 0.00 N ATOM 0 H ARG A 13 -4.475 -4.909 1.777 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.271 -4.583 4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.114 -6.423 5.567 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.634 -6.855 4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.204 -7.746 2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.836 -7.606 3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.817 -9.879 3.988 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.904 -9.097 5.554 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.328 -8.545 4.131 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.609 -11.225 5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.091 -12.105 6.060 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.229 -9.679 4.641 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.134 -11.232 5.478 1.00 0.00 H new ATOM 237 N ASP A 14 -2.763 -4.090 4.901 1.00 0.00 N ATOM 238 CA ASP A 14 -1.431 -3.488 4.997 1.00 0.00 C ATOM 239 C ASP A 14 -0.341 -4.522 4.741 1.00 0.00 C ATOM 240 O ASP A 14 0.660 -4.231 4.098 1.00 0.00 O ATOM 241 CB ASP A 14 -1.233 -2.846 6.367 1.00 0.00 C ATOM 242 CG ASP A 14 -2.263 -1.772 6.632 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.303 -0.787 5.865 1.00 0.00 O ATOM 244 OD2 ASP A 14 -3.049 -1.932 7.586 1.00 0.00 O ATOM 0 H ASP A 14 -3.324 -4.003 5.748 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.357 -2.717 4.231 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.297 -3.611 7.141 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.234 -2.415 6.427 1.00 0.00 H new ATOM 249 N SER A 15 -0.555 -5.735 5.238 1.00 0.00 N ATOM 250 CA SER A 15 0.400 -6.827 5.061 1.00 0.00 C ATOM 251 C SER A 15 0.558 -7.190 3.581 1.00 0.00 C ATOM 252 O SER A 15 1.545 -7.802 3.182 1.00 0.00 O ATOM 253 CB SER A 15 -0.074 -8.047 5.849 1.00 0.00 C ATOM 254 OG SER A 15 -0.574 -7.656 7.116 1.00 0.00 O ATOM 0 H SER A 15 -1.387 -5.990 5.771 1.00 0.00 H new ATOM 0 HA SER A 15 1.372 -6.502 5.433 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.851 -8.569 5.290 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.751 -8.747 5.978 1.00 0.00 H new ATOM 0 HG SER A 15 -0.875 -8.448 7.608 1.00 0.00 H new ATOM 260 N ASP A 16 -0.430 -6.804 2.782 1.00 0.00 N ATOM 261 CA ASP A 16 -0.424 -7.069 1.348 1.00 0.00 C ATOM 262 C ASP A 16 0.411 -6.011 0.618 1.00 0.00 C ATOM 263 O ASP A 16 0.768 -6.159 -0.553 1.00 0.00 O ATOM 264 CB ASP A 16 -1.876 -7.104 0.844 1.00 0.00 C ATOM 265 CG ASP A 16 -2.012 -7.238 -0.659 1.00 0.00 C ATOM 266 OD1 ASP A 16 -1.339 -8.102 -1.259 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.837 -6.503 -1.243 1.00 0.00 O ATOM 0 H ASP A 16 -1.255 -6.300 3.108 1.00 0.00 H new ATOM 0 HA ASP A 16 0.036 -8.036 1.144 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.393 -7.937 1.319 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.381 -6.192 1.163 1.00 0.00 H new ATOM 272 N CYS A 17 0.738 -4.949 1.336 1.00 0.00 N ATOM 273 CA CYS A 17 1.545 -3.869 0.793 1.00 0.00 C ATOM 274 C CYS A 17 3.033 -4.125 1.029 1.00 0.00 C ATOM 275 O CYS A 17 3.430 -4.621 2.081 1.00 0.00 O ATOM 276 CB CYS A 17 1.110 -2.539 1.401 1.00 0.00 C ATOM 277 SG CYS A 17 -0.504 -1.968 0.785 1.00 0.00 S ATOM 0 H CYS A 17 0.454 -4.812 2.306 1.00 0.00 H new ATOM 0 HA CYS A 17 1.390 -3.824 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.064 -2.640 2.485 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.864 -1.783 1.183 1.00 0.00 H new ATOM 282 N PRO A 18 3.875 -3.805 0.033 1.00 0.00 N ATOM 283 CA PRO A 18 5.324 -4.014 0.120 1.00 0.00 C ATOM 284 C PRO A 18 6.019 -3.042 1.072 1.00 0.00 C ATOM 285 O PRO A 18 5.616 -1.883 1.200 1.00 0.00 O ATOM 286 CB PRO A 18 5.797 -3.783 -1.317 1.00 0.00 C ATOM 287 CG PRO A 18 4.783 -2.863 -1.905 1.00 0.00 C ATOM 288 CD PRO A 18 3.474 -3.225 -1.260 1.00 0.00 C ATOM 0 HA PRO A 18 5.562 -5.000 0.518 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.793 -3.341 -1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.851 -4.720 -1.872 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.040 -1.822 -1.709 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.731 -2.980 -2.987 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.837 -2.351 -1.127 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.913 -3.939 -1.863 1.00 0.00 H new ATOM 296 N GLY A 19 7.068 -3.521 1.734 1.00 0.00 N ATOM 297 CA GLY A 19 7.810 -2.687 2.661 1.00 0.00 C ATOM 298 C GLY A 19 6.943 -2.165 3.783 1.00 0.00 C ATOM 299 O GLY A 19 6.242 -2.932 4.440 1.00 0.00 O ATOM 0 H GLY A 19 7.418 -4.475 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.637 -3.260 3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.246 -1.847 2.121 1.00 0.00 H new ATOM 303 N GLU A 20 6.982 -0.859 3.998 1.00 0.00 N ATOM 304 CA GLU A 20 6.183 -0.242 5.041 1.00 0.00 C ATOM 305 C GLU A 20 4.965 0.454 4.448 1.00 0.00 C ATOM 306 O GLU A 20 4.350 1.299 5.101 1.00 0.00 O ATOM 307 CB GLU A 20 7.007 0.775 5.823 1.00 0.00 C ATOM 308 CG GLU A 20 8.219 0.195 6.527 1.00 0.00 C ATOM 309 CD GLU A 20 8.902 1.229 7.395 1.00 0.00 C ATOM 310 OE1 GLU A 20 9.305 2.277 6.859 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.991 1.016 8.623 1.00 0.00 O ATOM 0 H GLU A 20 7.558 -0.208 3.464 1.00 0.00 H new ATOM 0 HA GLU A 20 5.853 -1.033 5.715 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.339 1.557 5.140 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.365 1.251 6.564 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.914 -0.653 7.140 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.924 -0.184 5.787 1.00 0.00 H new ATOM 318 N CYS A 21 4.613 0.098 3.217 1.00 0.00 N ATOM 319 CA CYS A 21 3.458 0.699 2.564 1.00 0.00 C ATOM 320 C CYS A 21 2.182 0.301 3.296 1.00 0.00 C ATOM 321 O CYS A 21 2.058 -0.827 3.775 1.00 0.00 O ATOM 322 CB CYS A 21 3.383 0.284 1.096 1.00 0.00 C ATOM 323 SG CYS A 21 4.799 0.839 0.085 1.00 0.00 S ATOM 0 H CYS A 21 5.106 -0.597 2.657 1.00 0.00 H new ATOM 0 HA CYS A 21 3.565 1.783 2.601 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.316 -0.803 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.465 0.683 0.664 1.00 0.00 H new ATOM 328 N ILE A 22 1.248 1.226 3.385 1.00 0.00 N ATOM 329 CA ILE A 22 -0.011 0.975 4.065 1.00 0.00 C ATOM 330 C ILE A 22 -1.164 0.999 3.077 1.00 0.00 C ATOM 331 O ILE A 22 -1.070 1.617 2.010 1.00 0.00 O ATOM 332 CB ILE A 22 -0.273 2.003 5.190 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.211 3.435 4.644 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.728 1.811 6.322 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.559 4.495 5.667 1.00 0.00 C ATOM 0 H ILE A 22 1.336 2.164 2.993 1.00 0.00 H new ATOM 0 HA ILE A 22 0.061 -0.014 4.518 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.276 1.838 5.584 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.793 3.626 4.264 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.894 3.521 3.799 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.533 2.541 7.108 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.629 0.805 6.729 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.740 1.950 5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.493 5.481 5.206 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.574 4.331 6.030 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.139 4.437 6.502 1.00 0.00 H new ATOM 347 N CYS A 23 -2.244 0.330 3.427 1.00 0.00 N ATOM 348 CA CYS A 23 -3.412 0.280 2.568 1.00 0.00 C ATOM 349 C CYS A 23 -4.178 1.596 2.665 1.00 0.00 C ATOM 350 O CYS A 23 -4.929 1.823 3.614 1.00 0.00 O ATOM 351 CB CYS A 23 -4.310 -0.895 2.961 1.00 0.00 C ATOM 352 SG CYS A 23 -5.528 -1.359 1.688 1.00 0.00 S ATOM 0 H CYS A 23 -2.338 -0.187 4.301 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.091 0.134 1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.683 -1.759 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.839 -0.642 3.880 1.00 0.00 H new ATOM 357 N LYS A 24 -3.977 2.473 1.691 1.00 0.00 N ATOM 358 CA LYS A 24 -4.653 3.761 1.698 1.00 0.00 C ATOM 359 C LYS A 24 -6.123 3.591 1.327 1.00 0.00 C ATOM 360 O LYS A 24 -6.472 2.664 0.604 1.00 0.00 O ATOM 361 CB LYS A 24 -3.970 4.741 0.740 1.00 0.00 C ATOM 362 CG LYS A 24 -2.464 4.818 0.930 1.00 0.00 C ATOM 363 CD LYS A 24 -1.892 6.116 0.382 1.00 0.00 C ATOM 364 CE LYS A 24 -1.820 7.188 1.460 1.00 0.00 C ATOM 365 NZ LYS A 24 -0.837 6.841 2.527 1.00 0.00 N ATOM 0 H LYS A 24 -3.358 2.318 0.895 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.592 4.173 2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.185 4.444 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.398 5.734 0.881 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.227 4.735 1.991 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.991 3.973 0.431 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.895 5.935 -0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.510 6.468 -0.443 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.543 8.140 1.007 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.806 7.322 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.315 7.695 2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.341 6.455 3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.169 6.131 2.166 1.00 0.00 H new ATOM 379 N GLY A 25 -6.973 4.493 1.833 1.00 0.00 N ATOM 380 CA GLY A 25 -8.411 4.442 1.560 1.00 0.00 C ATOM 381 C GLY A 25 -8.737 4.331 0.080 1.00 0.00 C ATOM 382 O GLY A 25 -9.786 3.816 -0.297 1.00 0.00 O ATOM 0 H GLY A 25 -6.688 5.266 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.844 3.591 2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.883 5.338 1.963 1.00 0.00 H new ATOM 386 N ASN A 26 -7.816 4.806 -0.748 1.00 0.00 N ATOM 387 CA ASN A 26 -7.950 4.757 -2.203 1.00 0.00 C ATOM 388 C ASN A 26 -8.031 3.305 -2.693 1.00 0.00 C ATOM 389 O ASN A 26 -8.563 3.024 -3.766 1.00 0.00 O ATOM 390 CB ASN A 26 -6.754 5.495 -2.829 1.00 0.00 C ATOM 391 CG ASN A 26 -6.406 5.038 -4.233 1.00 0.00 C ATOM 392 OD1 ASN A 26 -5.195 4.524 -4.384 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -7.191 5.168 -5.165 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.949 5.239 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.875 5.247 -2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.971 6.563 -2.850 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.882 5.360 -2.189 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -8.114 5.569 -5.002 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.921 4.875 -6.104 1.00 0.00 H new ATOM 400 N GLY A 27 -7.505 2.386 -1.893 1.00 0.00 N ATOM 401 CA GLY A 27 -7.527 0.982 -2.251 1.00 0.00 C ATOM 402 C GLY A 27 -6.192 0.528 -2.788 1.00 0.00 C ATOM 403 O GLY A 27 -6.028 -0.616 -3.217 1.00 0.00 O ATOM 0 H GLY A 27 -7.061 2.590 -0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.790 0.387 -1.377 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.300 0.808 -3.000 1.00 0.00 H new ATOM 407 N TYR A 28 -5.227 1.436 -2.755 1.00 0.00 N ATOM 408 CA TYR A 28 -3.885 1.143 -3.226 1.00 0.00 C ATOM 409 C TYR A 28 -2.876 1.329 -2.113 1.00 0.00 C ATOM 410 O TYR A 28 -3.128 2.031 -1.124 1.00 0.00 O ATOM 411 CB TYR A 28 -3.487 2.024 -4.416 1.00 0.00 C ATOM 412 CG TYR A 28 -4.086 1.602 -5.738 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.429 1.272 -5.851 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.297 1.518 -6.874 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.964 0.869 -7.057 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.826 1.120 -8.082 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.160 0.794 -8.170 1.00 0.00 C ATOM 418 OH TYR A 28 -5.691 0.390 -9.373 1.00 0.00 O ATOM 0 H TYR A 28 -5.352 2.386 -2.405 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.887 0.103 -3.554 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.787 3.051 -4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.401 2.021 -4.506 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -6.066 1.332 -4.981 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.248 1.769 -6.811 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -7.011 0.613 -7.127 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.196 1.064 -8.957 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.990 0.393 -10.058 1.00 0.00 H new ATOM 428 N CYS A 29 -1.738 0.702 -2.297 1.00 0.00 N ATOM 429 CA CYS A 29 -0.648 0.776 -1.338 1.00 0.00 C ATOM 430 C CYS A 29 0.031 2.132 -1.409 1.00 0.00 C ATOM 431 O CYS A 29 0.359 2.613 -2.496 1.00 0.00 O ATOM 432 CB CYS A 29 0.364 -0.335 -1.603 1.00 0.00 C ATOM 433 SG CYS A 29 -0.270 -2.001 -1.232 1.00 0.00 S ATOM 0 H CYS A 29 -1.536 0.125 -3.114 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.058 0.646 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.669 -0.296 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.256 -0.153 -1.004 1.00 0.00 H new ATOM 438 N GLY A 30 0.227 2.744 -0.257 1.00 0.00 N ATOM 439 CA GLY A 30 0.861 4.039 -0.206 1.00 0.00 C ATOM 440 C GLY A 30 1.220 4.425 1.208 1.00 0.00 C ATOM 441 O GLY A 30 1.516 3.522 2.011 1.00 0.00 O ATOM 442 OXT GLY A 30 1.167 5.631 1.529 1.00 0.00 O ATOM 0 H GLY A 30 -0.044 2.364 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.761 4.029 -0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.193 4.789 -0.630 1.00 0.00 H new TER 446 GLY A 30