USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 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 2 GLN :FLIP amide:sc= -0.0421 F(o=-1.1,f=-0.042) USER MOD Single : A 5 LYS NZ :NH3+ 143:sc= -0.495 (180deg=-1.57!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc=-0.00401 (180deg=-0.00401) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -6.88! C(o=-15!,f=-6.9!) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -2.84 F(o=-5.6!,f=-2.8) USER MOD Single : A 32 LYS NZ :NH3+ 149:sc= -0.984 (180deg=-2.93!) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.952 -8.618 -6.196 1.00 0.00 N HETATM 2 CA PCA A 1 -13.807 -7.900 -4.941 1.00 0.00 C HETATM 3 CB PCA A 1 -12.546 -8.494 -4.275 1.00 0.00 C HETATM 4 CG PCA A 1 -11.856 -9.270 -5.405 1.00 0.00 C HETATM 5 CD PCA A 1 -12.952 -9.458 -6.432 1.00 0.00 C HETATM 6 OE PCA A 1 -12.932 -10.336 -7.292 1.00 0.00 O HETATM 7 C PCA A 1 -13.674 -6.391 -5.172 1.00 0.00 C HETATM 8 O PCA A 1 -13.673 -5.915 -6.304 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.040 -9.637 -6.005 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.684 -8.016 -4.304 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.900 -7.712 -3.876 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.805 -9.148 -3.443 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.013 -8.714 -5.816 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -11.467 -10.226 -5.055 1.00 0.00 H new ATOM 15 N GLN A 2 -13.582 -5.641 -4.070 1.00 0.00 N ATOM 16 CA GLN A 2 -13.472 -4.188 -4.142 1.00 0.00 C ATOM 17 C GLN A 2 -12.088 -3.765 -4.620 1.00 0.00 C ATOM 18 O GLN A 2 -11.111 -4.496 -4.459 1.00 0.00 O ATOM 19 CB GLN A 2 -13.765 -3.566 -2.775 1.00 0.00 C ATOM 20 CG GLN A 2 -13.843 -4.582 -1.648 1.00 0.00 C ATOM 21 CD GLN A 2 -13.949 -3.930 -0.284 1.00 0.00 C ATOM 22 OE1 GLN A 2 -13.221 -2.834 -0.093 1.00 0.00 O flip ATOM 23 NE2 GLN A 2 -14.676 -4.403 0.590 1.00 0.00 N flip ATOM 0 H GLN A 2 -13.582 -6.018 -3.122 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.207 -3.830 -4.863 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.988 -2.837 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -14.708 -3.021 -2.828 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -14.706 -5.229 -1.806 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -12.958 -5.218 -1.675 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.218 -5.246 0.401 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -14.736 -3.952 1.503 1.00 0.00 H new ATOM 32 N CYS A 3 -12.013 -2.576 -5.211 1.00 0.00 N ATOM 33 CA CYS A 3 -10.754 -2.047 -5.717 1.00 0.00 C ATOM 34 C CYS A 3 -9.916 -1.448 -4.595 1.00 0.00 C ATOM 35 O CYS A 3 -10.013 -1.854 -3.436 1.00 0.00 O ATOM 36 CB CYS A 3 -11.020 -0.961 -6.759 1.00 0.00 C ATOM 37 SG CYS A 3 -11.239 0.697 -6.036 1.00 0.00 S ATOM 0 H CYS A 3 -12.814 -1.960 -5.351 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.208 -2.876 -6.167 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.190 -0.935 -7.465 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.913 -1.223 -7.326 1.00 0.00 H new ATOM 42 N VAL A 4 -9.105 -0.462 -4.960 1.00 0.00 N ATOM 43 CA VAL A 4 -8.248 0.237 -4.015 1.00 0.00 C ATOM 44 C VAL A 4 -7.863 1.599 -4.574 1.00 0.00 C ATOM 45 O VAL A 4 -7.372 1.704 -5.697 1.00 0.00 O ATOM 46 CB VAL A 4 -6.967 -0.552 -3.700 1.00 0.00 C ATOM 47 CG1 VAL A 4 -6.218 0.088 -2.542 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.296 -2.002 -3.392 1.00 0.00 C ATOM 0 H VAL A 4 -9.024 -0.126 -5.920 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.814 0.350 -3.090 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.322 -0.528 -4.579 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -5.314 -0.484 -2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.948 1.111 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.855 0.097 -1.657 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.377 -2.545 -3.172 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.961 -2.049 -2.530 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.787 -2.455 -4.254 1.00 0.00 H new ATOM 58 N LYS A 5 -8.099 2.636 -3.789 1.00 0.00 N ATOM 59 CA LYS A 5 -7.787 3.994 -4.212 1.00 0.00 C ATOM 60 C LYS A 5 -6.282 4.232 -4.236 1.00 0.00 C ATOM 61 O LYS A 5 -5.546 3.711 -3.399 1.00 0.00 O ATOM 62 CB LYS A 5 -8.461 5.007 -3.290 1.00 0.00 C ATOM 63 CG LYS A 5 -9.260 6.066 -4.032 1.00 0.00 C ATOM 64 CD LYS A 5 -8.527 6.548 -5.274 1.00 0.00 C ATOM 65 CE LYS A 5 -8.150 8.016 -5.165 1.00 0.00 C ATOM 66 NZ LYS A 5 -6.903 8.329 -5.918 1.00 0.00 N ATOM 0 H LYS A 5 -8.505 2.566 -2.856 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.169 4.124 -5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.123 4.478 -2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.699 5.497 -2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.230 5.659 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.450 6.911 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.627 5.950 -5.421 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.157 6.397 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.967 8.629 -5.545 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -8.016 8.279 -4.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.988 9.269 -6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.093 8.322 -5.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.757 7.615 -6.660 1.00 0.00 H new ATOM 80 N LYS A 6 -5.833 5.025 -5.203 1.00 0.00 N ATOM 81 CA LYS A 6 -4.416 5.337 -5.339 1.00 0.00 C ATOM 82 C LYS A 6 -3.879 5.988 -4.069 1.00 0.00 C ATOM 83 O LYS A 6 -4.521 6.868 -3.495 1.00 0.00 O ATOM 84 CB LYS A 6 -4.192 6.263 -6.536 1.00 0.00 C ATOM 85 CG LYS A 6 -2.727 6.571 -6.805 1.00 0.00 C ATOM 86 CD LYS A 6 -2.114 7.383 -5.676 1.00 0.00 C ATOM 87 CE LYS A 6 -1.843 8.816 -6.107 1.00 0.00 C ATOM 88 NZ LYS A 6 -2.260 9.796 -5.067 1.00 0.00 N ATOM 0 H LYS A 6 -6.430 5.463 -5.904 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.876 4.404 -5.503 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.627 5.805 -7.425 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.725 7.198 -6.365 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.174 5.639 -6.927 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.635 7.121 -7.742 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.786 7.380 -4.818 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.183 6.916 -5.354 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.780 8.938 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.375 9.023 -7.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.059 10.761 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.279 9.698 -4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.734 9.615 -4.189 1.00 0.00 H new ATOM 102 N ASP A 7 -2.698 5.548 -3.639 1.00 0.00 N ATOM 103 CA ASP A 7 -2.065 6.084 -2.437 1.00 0.00 C ATOM 104 C ASP A 7 -2.294 5.169 -1.239 1.00 0.00 C ATOM 105 O ASP A 7 -1.609 5.281 -0.222 1.00 0.00 O ATOM 106 CB ASP A 7 -2.589 7.487 -2.129 1.00 0.00 C ATOM 107 CG ASP A 7 -1.672 8.253 -1.197 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.461 8.339 -1.494 1.00 0.00 O ATOM 109 OD2 ASP A 7 -2.163 8.766 -0.169 1.00 0.00 O ATOM 0 H ASP A 7 -2.159 4.819 -4.107 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.993 6.141 -2.627 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.703 8.042 -3.060 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.579 7.412 -1.680 1.00 0.00 H new ATOM 114 N GLU A 8 -3.256 4.260 -1.364 1.00 0.00 N ATOM 115 CA GLU A 8 -3.564 3.326 -0.285 1.00 0.00 C ATOM 116 C GLU A 8 -2.728 2.058 -0.419 1.00 0.00 C ATOM 117 O GLU A 8 -2.448 1.606 -1.526 1.00 0.00 O ATOM 118 CB GLU A 8 -5.054 2.979 -0.286 1.00 0.00 C ATOM 119 CG GLU A 8 -5.897 3.921 0.559 1.00 0.00 C ATOM 120 CD GLU A 8 -6.701 3.193 1.616 1.00 0.00 C ATOM 121 OE1 GLU A 8 -7.393 2.214 1.267 1.00 0.00 O ATOM 122 OE2 GLU A 8 -6.641 3.602 2.795 1.00 0.00 O ATOM 0 H GLU A 8 -3.834 4.150 -2.197 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.318 3.805 0.663 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.422 2.996 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.182 1.961 0.082 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.247 4.651 1.041 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.575 4.477 -0.089 1.00 0.00 H new ATOM 129 N LEU A 9 -2.326 1.495 0.715 1.00 0.00 N ATOM 130 CA LEU A 9 -1.515 0.288 0.726 1.00 0.00 C ATOM 131 C LEU A 9 -2.191 -0.853 -0.028 1.00 0.00 C ATOM 132 O LEU A 9 -3.307 -0.710 -0.528 1.00 0.00 O ATOM 133 CB LEU A 9 -1.240 -0.123 2.169 1.00 0.00 C ATOM 134 CG LEU A 9 -0.309 0.813 2.940 1.00 0.00 C ATOM 135 CD1 LEU A 9 1.105 0.257 2.970 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.325 2.206 2.325 1.00 0.00 C ATOM 0 H LEU A 9 -2.551 1.859 1.641 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.575 0.503 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.190 -0.186 2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.807 -1.123 2.170 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.668 0.886 3.966 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.752 0.938 3.523 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.102 -0.718 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.476 0.152 1.951 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.343 2.859 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.008 2.150 1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.338 2.607 2.359 1.00 0.00 H new ATOM 148 N CYS A 10 -1.498 -1.986 -0.107 1.00 0.00 N ATOM 149 CA CYS A 10 -2.011 -3.160 -0.799 1.00 0.00 C ATOM 150 C CYS A 10 -0.942 -4.241 -0.861 1.00 0.00 C ATOM 151 O CYS A 10 0.178 -4.043 -0.388 1.00 0.00 O ATOM 152 CB CYS A 10 -2.458 -2.794 -2.213 1.00 0.00 C ATOM 153 SG CYS A 10 -3.936 -3.692 -2.781 1.00 0.00 S ATOM 0 H CYS A 10 -0.573 -2.114 0.304 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.870 -3.538 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.659 -1.723 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.638 -2.991 -2.904 1.00 0.00 H new ATOM 158 N ILE A 11 -1.283 -5.383 -1.442 1.00 0.00 N ATOM 159 CA ILE A 11 -0.336 -6.479 -1.554 1.00 0.00 C ATOM 160 C ILE A 11 -0.457 -7.188 -2.899 1.00 0.00 C ATOM 161 O ILE A 11 -1.488 -7.787 -3.209 1.00 0.00 O ATOM 162 CB ILE A 11 -0.533 -7.499 -0.422 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.050 -6.802 0.838 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.772 -8.222 -0.132 1.00 0.00 C ATOM 165 CD1 ILE A 11 0.040 -6.137 1.650 1.00 0.00 C ATOM 0 H ILE A 11 -2.203 -5.572 -1.840 1.00 0.00 H new ATOM 0 HA ILE A 11 0.661 -6.045 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.273 -8.234 -0.739 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.788 -6.052 0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.563 -7.533 1.463 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.618 -8.942 0.672 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.105 -8.745 -1.028 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.530 -7.498 0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.398 -5.663 2.528 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.766 -6.886 1.966 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.538 -5.383 1.041 1.00 0.00 H new ATOM 177 N PRO A 12 0.604 -7.120 -3.717 1.00 0.00 N ATOM 178 CA PRO A 12 0.635 -7.748 -5.043 1.00 0.00 C ATOM 179 C PRO A 12 0.486 -9.265 -4.975 1.00 0.00 C ATOM 180 O PRO A 12 0.929 -9.982 -5.873 1.00 0.00 O ATOM 181 CB PRO A 12 2.019 -7.373 -5.593 1.00 0.00 C ATOM 182 CG PRO A 12 2.464 -6.213 -4.770 1.00 0.00 C ATOM 183 CD PRO A 12 1.858 -6.418 -3.413 1.00 0.00 C ATOM 0 HA PRO A 12 -0.192 -7.408 -5.666 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.716 -8.207 -5.508 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.965 -7.109 -6.649 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.552 -6.170 -4.710 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.132 -5.272 -5.209 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.506 -7.010 -2.766 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.678 -5.471 -2.904 1.00 0.00 H new ATOM 191 N TYR A 13 -0.140 -9.749 -3.909 1.00 0.00 N ATOM 192 CA TYR A 13 -0.349 -11.182 -3.729 1.00 0.00 C ATOM 193 C TYR A 13 -1.554 -11.449 -2.835 1.00 0.00 C ATOM 194 O TYR A 13 -1.634 -12.486 -2.178 1.00 0.00 O ATOM 195 CB TYR A 13 0.898 -11.832 -3.124 1.00 0.00 C ATOM 196 CG TYR A 13 2.138 -10.972 -3.216 1.00 0.00 C ATOM 197 CD1 TYR A 13 2.455 -10.070 -2.208 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.992 -11.064 -4.307 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.589 -9.283 -2.287 1.00 0.00 C ATOM 200 CE2 TYR A 13 4.128 -10.282 -4.393 1.00 0.00 C ATOM 201 CZ TYR A 13 4.422 -9.393 -3.380 1.00 0.00 C ATOM 202 OH TYR A 13 5.551 -8.612 -3.462 1.00 0.00 O ATOM 0 H TYR A 13 -0.512 -9.171 -3.156 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.540 -11.618 -4.709 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.704 -12.063 -2.077 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.085 -12.779 -3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.806 -9.982 -1.350 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.764 -11.759 -5.102 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.821 -8.585 -1.496 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.782 -10.366 -5.248 1.00 0.00 H new ATOM 0 HH TYR A 13 6.028 -8.813 -4.294 1.00 0.00 H new ATOM 212 N TYR A 14 -2.488 -10.505 -2.813 1.00 0.00 N ATOM 213 CA TYR A 14 -3.686 -10.638 -1.994 1.00 0.00 C ATOM 214 C TYR A 14 -4.851 -9.863 -2.594 1.00 0.00 C ATOM 215 O TYR A 14 -5.757 -10.443 -3.193 1.00 0.00 O ATOM 216 CB TYR A 14 -3.410 -10.141 -0.576 1.00 0.00 C ATOM 217 CG TYR A 14 -3.332 -11.245 0.450 1.00 0.00 C ATOM 218 CD1 TYR A 14 -4.476 -11.911 0.869 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.114 -11.620 1.004 1.00 0.00 C ATOM 220 CE1 TYR A 14 -4.410 -12.920 1.809 1.00 0.00 C ATOM 221 CE2 TYR A 14 -2.039 -12.629 1.943 1.00 0.00 C ATOM 222 CZ TYR A 14 -3.190 -13.275 2.344 1.00 0.00 C ATOM 223 OH TYR A 14 -3.119 -14.280 3.281 1.00 0.00 O ATOM 0 H TYR A 14 -2.439 -9.641 -3.352 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.957 -11.693 -1.962 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.472 -9.586 -0.571 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.195 -9.443 -0.286 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.434 -11.635 0.453 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.211 -11.114 0.695 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.309 -13.429 2.124 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.084 -12.911 2.362 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.187 -14.407 3.555 1.00 0.00 H new ATOM 233 N LEU A 15 -4.824 -8.546 -2.420 1.00 0.00 N ATOM 234 CA LEU A 15 -5.879 -7.682 -2.933 1.00 0.00 C ATOM 235 C LEU A 15 -5.479 -7.057 -4.266 1.00 0.00 C ATOM 236 O LEU A 15 -4.438 -7.391 -4.833 1.00 0.00 O ATOM 237 CB LEU A 15 -6.193 -6.587 -1.914 1.00 0.00 C ATOM 238 CG LEU A 15 -5.783 -6.911 -0.480 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.730 -5.930 0.011 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.995 -6.904 0.437 1.00 0.00 C ATOM 0 H LEU A 15 -4.080 -8.053 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.769 -8.289 -3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.692 -5.669 -2.222 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.264 -6.387 -1.934 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.350 -7.911 -0.465 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.451 -6.178 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.850 -5.990 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.133 -4.918 -0.020 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.682 -7.137 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.461 -5.919 0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.712 -7.651 0.098 1.00 0.00 H new ATOM 252 N ASP A 16 -6.314 -6.148 -4.758 1.00 0.00 N ATOM 253 CA ASP A 16 -6.054 -5.473 -6.024 1.00 0.00 C ATOM 254 C ASP A 16 -6.570 -4.039 -5.990 1.00 0.00 C ATOM 255 O ASP A 16 -7.520 -3.729 -5.272 1.00 0.00 O ATOM 256 CB ASP A 16 -6.712 -6.235 -7.175 1.00 0.00 C ATOM 257 CG ASP A 16 -6.398 -7.718 -7.145 1.00 0.00 C ATOM 258 OD1 ASP A 16 -6.533 -8.332 -6.065 1.00 0.00 O ATOM 259 OD2 ASP A 16 -6.018 -8.267 -8.200 1.00 0.00 O ATOM 0 H ASP A 16 -7.178 -5.861 -4.298 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.976 -5.450 -6.181 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.792 -6.095 -7.129 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.376 -5.815 -8.123 1.00 0.00 H new ATOM 264 N CYS A 17 -5.940 -3.167 -6.771 1.00 0.00 N ATOM 265 CA CYS A 17 -6.337 -1.770 -6.830 1.00 0.00 C ATOM 266 C CYS A 17 -7.393 -1.556 -7.907 1.00 0.00 C ATOM 267 O CYS A 17 -7.622 -2.429 -8.745 1.00 0.00 O ATOM 268 CB CYS A 17 -5.118 -0.892 -7.106 1.00 0.00 C ATOM 269 SG CYS A 17 -3.909 -0.852 -5.747 1.00 0.00 S ATOM 0 H CYS A 17 -5.151 -3.407 -7.372 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.766 -1.491 -5.868 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.623 -1.250 -8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.454 0.125 -7.309 1.00 0.00 H new ATOM 274 N CYS A 18 -8.039 -0.396 -7.879 1.00 0.00 N ATOM 275 CA CYS A 18 -9.075 -0.082 -8.854 1.00 0.00 C ATOM 276 C CYS A 18 -8.509 -0.090 -10.270 1.00 0.00 C ATOM 277 O CYS A 18 -8.089 -1.130 -10.776 1.00 0.00 O ATOM 278 CB CYS A 18 -9.700 1.279 -8.551 1.00 0.00 C ATOM 279 SG CYS A 18 -9.675 1.738 -6.791 1.00 0.00 S ATOM 0 H CYS A 18 -7.864 0.340 -7.194 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.846 -0.849 -8.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.172 2.043 -9.121 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.733 1.277 -8.900 1.00 0.00 H new ATOM 284 N GLU A 19 -8.501 1.077 -10.906 1.00 0.00 N ATOM 285 CA GLU A 19 -7.987 1.202 -12.263 1.00 0.00 C ATOM 286 C GLU A 19 -7.797 2.667 -12.640 1.00 0.00 C ATOM 287 O GLU A 19 -8.587 3.527 -12.249 1.00 0.00 O ATOM 288 CB GLU A 19 -8.937 0.528 -13.254 1.00 0.00 C ATOM 289 CG GLU A 19 -8.282 0.168 -14.577 1.00 0.00 C ATOM 290 CD GLU A 19 -9.240 0.266 -15.748 1.00 0.00 C ATOM 291 OE1 GLU A 19 -10.230 1.020 -15.643 1.00 0.00 O ATOM 292 OE2 GLU A 19 -9.001 -0.411 -16.770 1.00 0.00 O ATOM 0 H GLU A 19 -8.845 1.949 -10.503 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.017 0.706 -12.305 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.340 -0.377 -12.800 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.780 1.192 -13.445 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.434 0.830 -14.750 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.888 -0.847 -14.519 1.00 0.00 H new ATOM 299 N PRO A 20 -6.739 2.966 -13.406 1.00 0.00 N ATOM 300 CA PRO A 20 -5.791 1.961 -13.879 1.00 0.00 C ATOM 301 C PRO A 20 -4.704 1.655 -12.853 1.00 0.00 C ATOM 302 O PRO A 20 -3.715 0.990 -13.162 1.00 0.00 O ATOM 303 CB PRO A 20 -5.192 2.627 -15.113 1.00 0.00 C ATOM 304 CG PRO A 20 -5.209 4.086 -14.799 1.00 0.00 C ATOM 305 CD PRO A 20 -6.384 4.318 -13.877 1.00 0.00 C ATOM 0 HA PRO A 20 -6.266 0.999 -14.074 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.178 2.274 -15.301 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.777 2.407 -16.006 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.277 4.390 -14.322 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.309 4.677 -15.710 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.117 4.973 -13.047 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.216 4.790 -14.401 1.00 0.00 H new ATOM 313 N LEU A 21 -4.891 2.146 -11.632 1.00 0.00 N ATOM 314 CA LEU A 21 -3.923 1.923 -10.565 1.00 0.00 C ATOM 315 C LEU A 21 -3.554 0.447 -10.469 1.00 0.00 C ATOM 316 O LEU A 21 -4.155 -0.397 -11.133 1.00 0.00 O ATOM 317 CB LEU A 21 -4.478 2.415 -9.226 1.00 0.00 C ATOM 318 CG LEU A 21 -4.901 3.886 -9.206 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.891 4.142 -8.081 1.00 0.00 C ATOM 320 CD2 LEU A 21 -3.684 4.787 -9.062 1.00 0.00 C ATOM 0 H LEU A 21 -5.702 2.700 -11.358 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.022 2.490 -10.801 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.338 1.801 -8.958 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.722 2.259 -8.456 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.391 4.117 -10.152 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.180 5.193 -8.083 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.776 3.522 -8.227 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.428 3.895 -7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.002 5.829 -9.050 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.167 4.554 -8.131 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.009 4.624 -9.902 1.00 0.00 H new ATOM 332 N GLU A 22 -2.557 0.143 -9.644 1.00 0.00 N ATOM 333 CA GLU A 22 -2.105 -1.233 -9.472 1.00 0.00 C ATOM 334 C GLU A 22 -1.863 -1.563 -8.002 1.00 0.00 C ATOM 335 O GLU A 22 -1.105 -0.877 -7.316 1.00 0.00 O ATOM 336 CB GLU A 22 -0.823 -1.471 -10.272 1.00 0.00 C ATOM 337 CG GLU A 22 -0.570 -2.934 -10.595 1.00 0.00 C ATOM 338 CD GLU A 22 -1.458 -3.445 -11.711 1.00 0.00 C ATOM 339 OE1 GLU A 22 -2.122 -2.616 -12.368 1.00 0.00 O ATOM 340 OE2 GLU A 22 -1.491 -4.675 -11.930 1.00 0.00 O ATOM 0 H GLU A 22 -2.048 0.829 -9.086 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.893 -1.889 -9.842 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.875 -0.906 -11.203 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.024 -1.080 -9.709 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.475 -3.065 -10.878 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.735 -3.534 -9.700 1.00 0.00 H new ATOM 347 N CYS A 23 -2.505 -2.626 -7.528 1.00 0.00 N ATOM 348 CA CYS A 23 -2.355 -3.059 -6.144 1.00 0.00 C ATOM 349 C CYS A 23 -1.011 -3.753 -5.947 1.00 0.00 C ATOM 350 O CYS A 23 -0.946 -4.976 -5.831 1.00 0.00 O ATOM 351 CB CYS A 23 -3.495 -4.004 -5.763 1.00 0.00 C ATOM 352 SG CYS A 23 -3.217 -4.930 -4.219 1.00 0.00 S ATOM 0 H CYS A 23 -3.135 -3.204 -8.084 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.392 -2.182 -5.498 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.414 -3.425 -5.666 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.650 -4.714 -6.576 1.00 0.00 H new ATOM 357 N LYS A 24 0.061 -2.966 -5.921 1.00 0.00 N ATOM 358 CA LYS A 24 1.400 -3.515 -5.749 1.00 0.00 C ATOM 359 C LYS A 24 2.323 -2.510 -5.069 1.00 0.00 C ATOM 360 O LYS A 24 1.866 -1.547 -4.457 1.00 0.00 O ATOM 361 CB LYS A 24 1.984 -3.920 -7.104 1.00 0.00 C ATOM 362 CG LYS A 24 1.615 -2.971 -8.232 1.00 0.00 C ATOM 363 CD LYS A 24 2.687 -1.912 -8.442 1.00 0.00 C ATOM 364 CE LYS A 24 4.006 -2.533 -8.869 1.00 0.00 C ATOM 365 NZ LYS A 24 4.532 -1.917 -10.119 1.00 0.00 N ATOM 0 H LYS A 24 0.028 -1.951 -6.016 1.00 0.00 H new ATOM 0 HA LYS A 24 1.322 -4.396 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.070 -3.970 -7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.637 -4.922 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.475 -3.536 -9.153 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.664 -2.488 -8.006 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.355 -1.202 -9.200 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.830 -1.349 -7.519 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.738 -2.415 -8.070 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.871 -3.604 -9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.433 -2.369 -10.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.845 -2.052 -10.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.686 -0.900 -9.967 1.00 0.00 H new ATOM 379 N LYS A 25 3.625 -2.742 -5.192 1.00 0.00 N ATOM 380 CA LYS A 25 4.622 -1.860 -4.598 1.00 0.00 C ATOM 381 C LYS A 25 4.608 -0.491 -5.267 1.00 0.00 C ATOM 382 O LYS A 25 4.718 -0.384 -6.489 1.00 0.00 O ATOM 383 CB LYS A 25 6.014 -2.482 -4.719 1.00 0.00 C ATOM 384 CG LYS A 25 7.012 -1.948 -3.705 1.00 0.00 C ATOM 385 CD LYS A 25 8.426 -2.407 -4.022 1.00 0.00 C ATOM 386 CE LYS A 25 8.626 -3.875 -3.678 1.00 0.00 C ATOM 387 NZ LYS A 25 9.583 -4.536 -4.609 1.00 0.00 N ATOM 0 H LYS A 25 4.015 -3.536 -5.699 1.00 0.00 H new ATOM 0 HA LYS A 25 4.375 -1.731 -3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.931 -3.562 -4.600 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.397 -2.301 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.975 -0.859 -3.695 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.734 -2.285 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.632 -2.249 -5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.140 -1.801 -3.464 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.995 -3.962 -2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.667 -4.391 -3.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.693 -5.535 -4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.219 -4.475 -5.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.506 -4.060 -4.554 1.00 0.00 H new ATOM 401 N VAL A 26 4.484 0.552 -4.457 1.00 0.00 N ATOM 402 CA VAL A 26 4.468 1.915 -4.961 1.00 0.00 C ATOM 403 C VAL A 26 5.886 2.463 -5.024 1.00 0.00 C ATOM 404 O VAL A 26 6.184 3.382 -5.787 1.00 0.00 O ATOM 405 CB VAL A 26 3.618 2.833 -4.066 1.00 0.00 C ATOM 406 CG1 VAL A 26 2.801 3.801 -4.909 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.717 2.009 -3.160 1.00 0.00 C ATOM 0 H VAL A 26 4.393 0.477 -3.444 1.00 0.00 H new ATOM 0 HA VAL A 26 4.029 1.894 -5.958 1.00 0.00 H new ATOM 0 HB VAL A 26 4.290 3.418 -3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.207 4.441 -4.256 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.472 4.417 -5.508 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.138 3.240 -5.568 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.123 2.675 -2.534 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.053 1.395 -3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.328 1.365 -2.527 1.00 0.00 H new ATOM 417 N ASN A 27 6.756 1.877 -4.212 1.00 0.00 N ATOM 418 CA ASN A 27 8.153 2.279 -4.153 1.00 0.00 C ATOM 419 C ASN A 27 9.055 1.055 -4.073 1.00 0.00 C ATOM 420 O ASN A 27 9.219 0.322 -5.049 1.00 0.00 O ATOM 421 CB ASN A 27 8.394 3.168 -2.940 1.00 0.00 C ATOM 422 CG ASN A 27 7.116 3.484 -2.189 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.419 2.443 -1.746 1.00 0.00 O flip ATOM 424 ND2 ASN A 27 6.759 4.648 -2.009 1.00 0.00 N flip ATOM 0 H ASN A 27 6.514 1.114 -3.580 1.00 0.00 H new ATOM 0 HA ASN A 27 8.388 2.836 -5.060 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.095 2.676 -2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.862 4.098 -3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.326 5.417 -2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.896 4.844 -1.502 1.00 0.00 H new ATOM 431 N TRP A 28 9.628 0.839 -2.897 1.00 0.00 N ATOM 432 CA TRP A 28 10.507 -0.297 -2.667 1.00 0.00 C ATOM 433 C TRP A 28 10.194 -0.950 -1.326 1.00 0.00 C ATOM 434 O TRP A 28 10.495 -2.124 -1.109 1.00 0.00 O ATOM 435 CB TRP A 28 11.971 0.144 -2.703 1.00 0.00 C ATOM 436 CG TRP A 28 12.499 0.538 -1.358 1.00 0.00 C ATOM 437 CD1 TRP A 28 11.809 1.165 -0.362 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.825 0.330 -0.861 1.00 0.00 C ATOM 439 NE1 TRP A 28 12.626 1.362 0.725 1.00 0.00 N ATOM 440 CE2 TRP A 28 13.868 0.859 0.444 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.981 -0.249 -1.391 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.021 0.823 1.223 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.125 -0.283 -0.615 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.137 0.249 0.680 1.00 0.00 C ATOM 0 H TRP A 28 9.498 1.440 -2.083 1.00 0.00 H new ATOM 0 HA TRP A 28 10.339 -1.025 -3.461 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.579 -0.668 -3.102 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.074 0.986 -3.388 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.772 1.463 -0.420 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.352 1.810 1.599 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.981 -0.662 -2.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 15.034 1.234 2.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.025 -0.727 -1.015 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.046 0.205 1.262 1.00 0.00 H new ATOM 455 N TRP A 29 9.590 -0.178 -0.429 1.00 0.00 N ATOM 456 CA TRP A 29 9.233 -0.673 0.895 1.00 0.00 C ATOM 457 C TRP A 29 7.752 -0.447 1.179 1.00 0.00 C ATOM 458 O TRP A 29 7.137 -1.187 1.947 1.00 0.00 O ATOM 459 CB TRP A 29 10.076 0.023 1.965 1.00 0.00 C ATOM 460 CG TRP A 29 9.411 1.230 2.552 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.400 1.243 3.469 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.706 2.603 2.262 1.00 0.00 C ATOM 463 NE1 TRP A 29 8.050 2.538 3.768 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.837 3.391 3.039 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.623 3.242 1.421 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.856 4.782 3.000 1.00 0.00 C ATOM 467 CZ3 TRP A 29 10.641 4.624 1.383 1.00 0.00 C ATOM 468 CH2 TRP A 29 9.763 5.380 2.168 1.00 0.00 C ATOM 0 H TRP A 29 9.337 0.796 -0.596 1.00 0.00 H new ATOM 0 HA TRP A 29 9.432 -1.744 0.920 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.295 -0.686 2.763 1.00 0.00 H new ATOM 0 HB3 TRP A 29 11.031 0.318 1.530 1.00 0.00 H new ATOM 0 HD1 TRP A 29 7.942 0.364 3.897 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.323 2.819 4.426 1.00 0.00 H new ATOM 0 HE3 TRP A 29 11.305 2.666 0.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 8.180 5.368 3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.344 5.128 0.737 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.802 6.458 2.116 1.00 0.00 H new ATOM 479 N ASP A 30 7.186 0.584 0.559 1.00 0.00 N ATOM 480 CA ASP A 30 5.779 0.912 0.748 1.00 0.00 C ATOM 481 C ASP A 30 4.923 0.320 -0.368 1.00 0.00 C ATOM 482 O ASP A 30 5.068 0.687 -1.534 1.00 0.00 O ATOM 483 CB ASP A 30 5.597 2.429 0.794 1.00 0.00 C ATOM 484 CG ASP A 30 4.814 2.882 2.011 1.00 0.00 C ATOM 485 OD1 ASP A 30 4.984 2.272 3.088 1.00 0.00 O ATOM 486 OD2 ASP A 30 4.031 3.847 1.887 1.00 0.00 O ATOM 0 H ASP A 30 7.682 1.207 -0.079 1.00 0.00 H new ATOM 0 HA ASP A 30 5.454 0.480 1.694 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.575 2.909 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.082 2.758 -0.109 1.00 0.00 H new ATOM 491 N HIS A 31 4.031 -0.597 -0.005 1.00 0.00 N ATOM 492 CA HIS A 31 3.153 -1.236 -0.975 1.00 0.00 C ATOM 493 C HIS A 31 1.766 -0.603 -0.957 1.00 0.00 C ATOM 494 O HIS A 31 1.072 -0.636 0.059 1.00 0.00 O ATOM 495 CB HIS A 31 3.040 -2.730 -0.676 1.00 0.00 C ATOM 496 CG HIS A 31 4.119 -3.554 -1.309 1.00 0.00 C ATOM 497 ND1 HIS A 31 4.080 -4.416 -2.352 1.00 0.00 N flip ATOM 498 CD2 HIS A 31 5.424 -3.549 -0.867 1.00 0.00 C flip ATOM 499 CE1 HIS A 31 5.350 -4.910 -2.519 1.00 0.00 C flip ATOM 500 NE2 HIS A 31 6.142 -4.371 -1.611 1.00 0.00 N flip ATOM 0 H HIS A 31 3.898 -0.913 0.956 1.00 0.00 H new ATOM 0 HA HIS A 31 3.585 -1.096 -1.966 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.068 -2.879 0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.071 -3.089 -1.022 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.801 -2.964 -0.041 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.652 -5.624 -3.271 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.139 -4.558 -1.502 1.00 0.00 H new ATOM 509 N LYS A 32 1.367 -0.029 -2.086 1.00 0.00 N ATOM 510 CA LYS A 32 0.064 0.608 -2.202 1.00 0.00 C ATOM 511 C LYS A 32 -0.465 0.501 -3.626 1.00 0.00 C ATOM 512 O LYS A 32 -0.206 -0.476 -4.336 1.00 0.00 O ATOM 513 CB LYS A 32 0.156 2.077 -1.790 1.00 0.00 C ATOM 514 CG LYS A 32 0.869 2.295 -0.465 1.00 0.00 C ATOM 515 CD LYS A 32 2.059 3.228 -0.623 1.00 0.00 C ATOM 516 CE LYS A 32 1.760 4.612 -0.071 1.00 0.00 C ATOM 517 NZ LYS A 32 1.422 4.574 1.378 1.00 0.00 N ATOM 0 H LYS A 32 1.930 0.007 -2.936 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.628 0.093 -1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.678 2.632 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.850 2.491 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.171 2.712 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.206 1.337 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.923 2.808 -0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.324 3.305 -1.677 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.624 5.258 -0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.931 5.052 -0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.730 5.459 1.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.394 4.467 1.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.906 3.770 1.826 1.00 0.00 H new ATOM 531 N CYS A 33 -1.215 1.513 -4.029 1.00 0.00 N ATOM 532 CA CYS A 33 -1.804 1.563 -5.352 1.00 0.00 C ATOM 533 C CYS A 33 -1.002 2.485 -6.265 1.00 0.00 C ATOM 534 O CYS A 33 -0.722 3.630 -5.915 1.00 0.00 O ATOM 535 CB CYS A 33 -3.241 2.060 -5.241 1.00 0.00 C ATOM 536 SG CYS A 33 -4.433 0.797 -4.690 1.00 0.00 S ATOM 0 H CYS A 33 -1.431 2.322 -3.447 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.792 0.563 -5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.270 2.898 -4.545 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.557 2.441 -6.212 1.00 0.00 H new ATOM 541 N ILE A 34 -0.637 1.979 -7.438 1.00 0.00 N ATOM 542 CA ILE A 34 0.131 2.760 -8.397 1.00 0.00 C ATOM 543 C ILE A 34 -0.624 2.905 -9.713 1.00 0.00 C ATOM 544 O ILE A 34 -1.852 2.978 -9.729 1.00 0.00 O ATOM 545 CB ILE A 34 1.502 2.119 -8.672 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.482 0.636 -8.294 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.593 2.853 -7.908 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.952 0.362 -6.882 1.00 0.00 C ATOM 0 H ILE A 34 -0.861 1.033 -7.746 1.00 0.00 H new ATOM 0 HA ILE A 34 0.282 3.746 -7.957 1.00 0.00 H new ATOM 0 HB ILE A 34 1.717 2.199 -9.738 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.468 0.254 -8.410 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.112 0.084 -8.991 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.557 2.387 -8.113 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.619 3.896 -8.223 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.386 2.802 -6.839 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.910 -0.709 -6.686 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.977 0.713 -6.765 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.307 0.885 -6.176 1.00 0.00 H new ATOM 560 N GLY A 35 0.117 2.944 -10.814 1.00 0.00 N ATOM 561 CA GLY A 35 -0.500 3.079 -12.120 1.00 0.00 C ATOM 562 C GLY A 35 0.512 3.052 -13.248 1.00 0.00 C ATOM 563 O GLY A 35 0.406 2.163 -14.120 1.00 0.00 O ATOM 564 OXT GLY A 35 1.410 3.920 -13.261 1.00 0.00 O ATOM 0 H GLY A 35 1.135 2.884 -10.826 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.220 2.273 -12.263 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.058 4.015 -12.159 1.00 0.00 H new TER 568 GLY A 35