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= -0.105 (180deg=-0.105) USER MOD Single : A 9 LYS NZ :NH3+ 164:sc= 2.05 (180deg=1.05) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -120:sc= 0.44 USER MOD Single : A 24 LYS NZ :NH3+ -124:sc= 0.0721 (180deg=-3.32!) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.95! C(o=-3.6!,f=-1.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.308 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 5.880 7.539 10.069 1.00 0.00 N HETATM 2 CA PCA A 1 7.047 7.806 9.243 1.00 0.00 C HETATM 3 CB PCA A 1 8.163 8.009 10.284 1.00 0.00 C HETATM 4 CG PCA A 1 7.560 7.663 11.639 1.00 0.00 C HETATM 5 CD PCA A 1 6.149 7.232 11.318 1.00 0.00 C HETATM 6 OE PCA A 1 5.473 6.546 12.112 1.00 0.00 O HETATM 7 C PCA A 1 7.351 6.619 8.340 1.00 0.00 C HETATM 8 O PCA A 1 8.499 6.372 7.984 1.00 0.00 O HETATM 0 H2 PCA A 1 5.690 8.361 10.677 1.00 0.00 H new HETATM 0 HA PCA A 1 6.922 8.659 8.576 1.00 0.00 H new HETATM 0 HB2 PCA A 1 9.018 7.369 10.065 1.00 0.00 H new HETATM 0 HB3 PCA A 1 8.523 9.038 10.271 1.00 0.00 H new HETATM 0 HG2 PCA A 1 8.118 6.866 12.131 1.00 0.00 H new HETATM 0 HG3 PCA A 1 7.571 8.521 12.311 1.00 0.00 H new ATOM 15 N ARG A 2 6.300 5.889 7.991 1.00 0.00 N ATOM 16 CA ARG A 2 6.415 4.714 7.141 1.00 0.00 C ATOM 17 C ARG A 2 6.828 5.096 5.726 1.00 0.00 C ATOM 18 O ARG A 2 6.193 5.937 5.090 1.00 0.00 O ATOM 19 CB ARG A 2 5.077 3.970 7.116 1.00 0.00 C ATOM 20 CG ARG A 2 4.906 2.930 8.220 1.00 0.00 C ATOM 21 CD ARG A 2 5.417 3.410 9.574 1.00 0.00 C ATOM 22 NE ARG A 2 6.836 3.107 9.751 1.00 0.00 N ATOM 23 CZ ARG A 2 7.569 3.467 10.800 1.00 0.00 C ATOM 24 NH1 ARG A 2 7.047 4.206 11.776 1.00 0.00 N ATOM 25 NH2 ARG A 2 8.838 3.090 10.856 1.00 0.00 N ATOM 0 H ARG A 2 5.346 6.095 8.289 1.00 0.00 H new ATOM 0 HA ARG A 2 7.188 4.064 7.551 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.270 4.699 7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 2 4.969 3.476 6.150 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.851 2.671 8.307 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.436 2.020 7.940 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.260 4.485 9.663 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.841 2.937 10.370 1.00 0.00 H new ATOM 0 HE ARG A 2 7.300 2.578 9.012 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.073 4.504 11.725 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.621 4.475 12.575 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.238 2.532 10.101 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.415 3.357 11.654 1.00 0.00 H new ATOM 39 N ALA A 3 7.891 4.476 5.246 1.00 0.00 N ATOM 40 CA ALA A 3 8.389 4.745 3.909 1.00 0.00 C ATOM 41 C ALA A 3 7.684 3.866 2.889 1.00 0.00 C ATOM 42 O ALA A 3 7.514 2.664 3.098 1.00 0.00 O ATOM 43 CB ALA A 3 9.891 4.533 3.839 1.00 0.00 C ATOM 0 H ALA A 3 8.428 3.780 5.764 1.00 0.00 H new ATOM 0 HA ALA A 3 8.178 5.788 3.674 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.241 4.741 2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.386 5.205 4.540 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.125 3.501 4.099 1.00 0.00 H new ATOM 49 N CYS A 4 7.280 4.468 1.785 1.00 0.00 N ATOM 50 CA CYS A 4 6.594 3.739 0.732 1.00 0.00 C ATOM 51 C CYS A 4 6.727 4.457 -0.604 1.00 0.00 C ATOM 52 O CYS A 4 6.488 5.663 -0.699 1.00 0.00 O ATOM 53 CB CYS A 4 5.108 3.563 1.078 1.00 0.00 C ATOM 54 SG CYS A 4 4.157 2.677 -0.201 1.00 0.00 S ATOM 0 H CYS A 4 7.415 5.461 1.594 1.00 0.00 H new ATOM 0 HA CYS A 4 7.060 2.757 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.025 3.021 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.662 4.545 1.235 1.00 0.00 H new ATOM 59 N PRO A 5 7.108 3.721 -1.658 1.00 0.00 N ATOM 60 CA PRO A 5 7.256 4.280 -2.999 1.00 0.00 C ATOM 61 C PRO A 5 5.898 4.499 -3.658 1.00 0.00 C ATOM 62 O PRO A 5 4.891 3.945 -3.217 1.00 0.00 O ATOM 63 CB PRO A 5 8.050 3.204 -3.740 1.00 0.00 C ATOM 64 CG PRO A 5 7.675 1.930 -3.067 1.00 0.00 C ATOM 65 CD PRO A 5 7.410 2.278 -1.624 1.00 0.00 C ATOM 0 HA PRO A 5 7.744 5.255 -3.001 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.795 3.182 -4.800 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.123 3.387 -3.674 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.791 1.491 -3.530 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.476 1.196 -3.149 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.575 1.704 -1.221 1.00 0.00 H new ATOM 0 HD3 PRO A 5 8.275 2.065 -0.996 1.00 0.00 H new ATOM 73 N ARG A 6 5.864 5.302 -4.714 1.00 0.00 N ATOM 74 CA ARG A 6 4.618 5.576 -5.420 1.00 0.00 C ATOM 75 C ARG A 6 4.196 4.369 -6.262 1.00 0.00 C ATOM 76 O ARG A 6 4.190 4.417 -7.491 1.00 0.00 O ATOM 77 CB ARG A 6 4.754 6.827 -6.297 1.00 0.00 C ATOM 78 CG ARG A 6 3.440 7.277 -6.917 1.00 0.00 C ATOM 79 CD ARG A 6 2.413 7.638 -5.852 1.00 0.00 C ATOM 80 NE ARG A 6 1.067 7.793 -6.410 1.00 0.00 N ATOM 81 CZ ARG A 6 0.302 6.775 -6.821 1.00 0.00 C ATOM 82 NH1 ARG A 6 0.722 5.521 -6.677 1.00 0.00 N ATOM 83 NH2 ARG A 6 -0.890 7.014 -7.357 1.00 0.00 N ATOM 0 H ARG A 6 6.682 5.774 -5.100 1.00 0.00 H new ATOM 0 HA ARG A 6 3.841 5.763 -4.678 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.161 7.640 -5.696 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.473 6.628 -7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.617 8.139 -7.560 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.045 6.483 -7.550 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.400 6.863 -5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.710 8.565 -5.363 1.00 0.00 H new ATOM 0 HE ARG A 6 0.689 8.737 -6.490 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.630 5.333 -6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.136 4.748 -6.992 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.222 7.973 -7.455 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.473 6.238 -7.670 1.00 0.00 H new ATOM 97 N ILE A 7 3.851 3.289 -5.585 1.00 0.00 N ATOM 98 CA ILE A 7 3.433 2.064 -6.245 1.00 0.00 C ATOM 99 C ILE A 7 1.922 2.080 -6.486 1.00 0.00 C ATOM 100 O ILE A 7 1.179 2.794 -5.810 1.00 0.00 O ATOM 101 CB ILE A 7 3.830 0.818 -5.413 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.669 -0.464 -6.241 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.000 0.738 -4.140 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.110 -1.719 -5.518 1.00 0.00 C ATOM 0 H ILE A 7 3.852 3.235 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 7 3.944 2.007 -7.206 1.00 0.00 H new ATOM 0 HB ILE A 7 4.880 0.915 -5.135 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.623 -0.570 -6.529 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.244 -0.365 -7.162 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.293 -0.143 -3.569 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.168 1.632 -3.539 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.943 0.668 -4.398 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.966 -2.583 -6.167 1.00 0.00 H new ATOM 0 HD12 ILE A 7 5.164 -1.635 -5.254 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.518 -1.844 -4.611 1.00 0.00 H new ATOM 116 N LEU A 8 1.474 1.305 -7.457 1.00 0.00 N ATOM 117 CA LEU A 8 0.061 1.234 -7.788 1.00 0.00 C ATOM 118 C LEU A 8 -0.449 -0.194 -7.663 1.00 0.00 C ATOM 119 O LEU A 8 -0.855 -0.813 -8.643 1.00 0.00 O ATOM 120 CB LEU A 8 -0.194 1.780 -9.192 1.00 0.00 C ATOM 121 CG LEU A 8 -0.227 3.304 -9.284 1.00 0.00 C ATOM 122 CD1 LEU A 8 0.188 3.768 -10.671 1.00 0.00 C ATOM 123 CD2 LEU A 8 -1.615 3.827 -8.948 1.00 0.00 C ATOM 0 H LEU A 8 2.071 0.713 -8.033 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.487 1.854 -7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.582 1.405 -9.860 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.144 1.386 -9.554 1.00 0.00 H new ATOM 0 HG LEU A 8 0.482 3.704 -8.560 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.158 4.857 -10.715 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.201 3.425 -10.882 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.496 3.356 -11.412 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.621 4.915 -9.018 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.339 3.414 -9.650 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.881 3.528 -7.934 1.00 0.00 H new ATOM 135 N LYS A 9 -0.425 -0.708 -6.446 1.00 0.00 N ATOM 136 CA LYS A 9 -0.887 -2.058 -6.180 1.00 0.00 C ATOM 137 C LYS A 9 -2.127 -2.007 -5.296 1.00 0.00 C ATOM 138 O LYS A 9 -2.089 -1.415 -4.216 1.00 0.00 O ATOM 139 CB LYS A 9 0.247 -2.864 -5.510 1.00 0.00 C ATOM 140 CG LYS A 9 -0.083 -4.325 -5.210 1.00 0.00 C ATOM 141 CD LYS A 9 -0.695 -4.493 -3.826 1.00 0.00 C ATOM 142 CE LYS A 9 -1.097 -5.936 -3.551 1.00 0.00 C ATOM 143 NZ LYS A 9 0.046 -6.768 -3.088 1.00 0.00 N ATOM 0 H LYS A 9 -0.089 -0.208 -5.623 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.155 -2.554 -7.113 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.125 -2.832 -6.156 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.519 -2.371 -4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.775 -4.703 -5.962 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.824 -4.925 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.020 -4.166 -3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.570 -3.849 -3.736 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.884 -5.953 -2.797 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.516 -6.372 -4.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.314 -7.646 -2.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.656 -7.001 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.596 -6.240 -2.381 1.00 0.00 H new ATOM 157 N LYS A 10 -3.216 -2.625 -5.752 1.00 0.00 N ATOM 158 CA LYS A 10 -4.456 -2.652 -4.980 1.00 0.00 C ATOM 159 C LYS A 10 -4.239 -3.457 -3.713 1.00 0.00 C ATOM 160 O LYS A 10 -3.819 -4.610 -3.770 1.00 0.00 O ATOM 161 CB LYS A 10 -5.604 -3.238 -5.805 1.00 0.00 C ATOM 162 CG LYS A 10 -6.340 -2.190 -6.618 1.00 0.00 C ATOM 163 CD LYS A 10 -7.370 -2.805 -7.547 1.00 0.00 C ATOM 164 CE LYS A 10 -8.092 -1.729 -8.340 1.00 0.00 C ATOM 165 NZ LYS A 10 -9.086 -2.303 -9.287 1.00 0.00 N ATOM 0 H LYS A 10 -3.264 -3.111 -6.647 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.732 -1.631 -4.715 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.210 -4.001 -6.476 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.309 -3.734 -5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.833 -1.490 -5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.622 -1.616 -7.204 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.881 -3.500 -8.230 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.091 -3.381 -6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.597 -1.050 -7.653 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.363 -1.138 -8.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.555 -1.534 -9.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.602 -2.931 -9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.797 -2.846 -8.757 1.00 0.00 H new ATOM 179 N CYS A 11 -4.480 -2.834 -2.578 1.00 0.00 N ATOM 180 CA CYS A 11 -4.256 -3.485 -1.302 1.00 0.00 C ATOM 181 C CYS A 11 -5.513 -4.093 -0.705 1.00 0.00 C ATOM 182 O CYS A 11 -6.588 -3.496 -0.719 1.00 0.00 O ATOM 183 CB CYS A 11 -3.653 -2.490 -0.316 1.00 0.00 C ATOM 184 SG CYS A 11 -4.599 -0.941 -0.153 1.00 0.00 S ATOM 0 H CYS A 11 -4.831 -1.878 -2.512 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.567 -4.308 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.580 -2.964 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.637 -2.252 -0.632 1.00 0.00 H new ATOM 189 N ARG A 12 -5.345 -5.278 -0.145 1.00 0.00 N ATOM 190 CA ARG A 12 -6.431 -5.981 0.518 1.00 0.00 C ATOM 191 C ARG A 12 -6.147 -5.989 2.018 1.00 0.00 C ATOM 192 O ARG A 12 -6.929 -6.499 2.819 1.00 0.00 O ATOM 193 CB ARG A 12 -6.561 -7.411 -0.019 1.00 0.00 C ATOM 194 CG ARG A 12 -5.359 -8.290 0.283 1.00 0.00 C ATOM 195 CD ARG A 12 -5.415 -9.604 -0.479 1.00 0.00 C ATOM 196 NE ARG A 12 -6.610 -10.385 -0.150 1.00 0.00 N ATOM 197 CZ ARG A 12 -6.866 -11.592 -0.653 1.00 0.00 C ATOM 198 NH1 ARG A 12 -6.009 -12.156 -1.499 1.00 0.00 N ATOM 199 NH2 ARG A 12 -7.981 -12.235 -0.312 1.00 0.00 N ATOM 0 H ARG A 12 -4.456 -5.779 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 12 -7.376 -5.475 0.322 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.452 -7.870 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.709 -7.372 -1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.444 -7.757 0.022 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.316 -8.492 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.399 -9.402 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.525 -10.192 -0.252 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.284 -9.982 0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.155 -11.665 -1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.206 -13.080 -1.884 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.641 -11.804 0.335 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.175 -13.159 -0.698 1.00 0.00 H new ATOM 213 N ARG A 13 -4.999 -5.399 2.364 1.00 0.00 N ATOM 214 CA ARG A 13 -4.511 -5.275 3.735 1.00 0.00 C ATOM 215 C ARG A 13 -3.101 -4.714 3.709 1.00 0.00 C ATOM 216 O ARG A 13 -2.409 -4.820 2.699 1.00 0.00 O ATOM 217 CB ARG A 13 -4.513 -6.611 4.492 1.00 0.00 C ATOM 218 CG ARG A 13 -3.806 -7.744 3.768 1.00 0.00 C ATOM 219 CD ARG A 13 -3.924 -9.054 4.536 1.00 0.00 C ATOM 220 NE ARG A 13 -3.163 -9.029 5.788 1.00 0.00 N ATOM 221 CZ ARG A 13 -3.190 -10.000 6.704 1.00 0.00 C ATOM 222 NH1 ARG A 13 -3.983 -11.055 6.542 1.00 0.00 N ATOM 223 NH2 ARG A 13 -2.423 -9.908 7.786 1.00 0.00 N ATOM 0 H ARG A 13 -4.369 -4.984 1.678 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.190 -4.606 4.264 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.039 -6.465 5.463 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.545 -6.906 4.682 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.233 -7.864 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.754 -7.492 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.973 -9.253 4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.567 -9.873 3.912 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.574 -8.217 5.972 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.575 -11.126 5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.999 -11.794 7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.817 -9.098 7.914 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.441 -10.648 8.488 1.00 0.00 H new ATOM 237 N ASP A 14 -2.691 -4.119 4.812 1.00 0.00 N ATOM 238 CA ASP A 14 -1.355 -3.520 4.924 1.00 0.00 C ATOM 239 C ASP A 14 -0.268 -4.554 4.667 1.00 0.00 C ATOM 240 O ASP A 14 0.736 -4.265 4.029 1.00 0.00 O ATOM 241 CB ASP A 14 -1.154 -2.897 6.305 1.00 0.00 C ATOM 242 CG ASP A 14 -2.044 -1.696 6.538 1.00 0.00 C ATOM 243 OD1 ASP A 14 -2.721 -1.266 5.579 1.00 0.00 O ATOM 244 OD2 ASP A 14 -2.066 -1.185 7.672 1.00 0.00 O ATOM 0 H ASP A 14 -3.260 -4.032 5.654 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.281 -2.739 4.167 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.355 -3.647 7.070 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.112 -2.599 6.417 1.00 0.00 H new ATOM 249 N SER A 15 -0.486 -5.765 5.164 1.00 0.00 N ATOM 250 CA SER A 15 0.468 -6.859 4.996 1.00 0.00 C ATOM 251 C SER A 15 0.653 -7.221 3.518 1.00 0.00 C ATOM 252 O SER A 15 1.649 -7.830 3.141 1.00 0.00 O ATOM 253 CB SER A 15 -0.023 -8.079 5.769 1.00 0.00 C ATOM 254 OG SER A 15 -0.621 -7.687 6.999 1.00 0.00 O ATOM 0 H SER A 15 -1.322 -6.018 5.691 1.00 0.00 H new ATOM 0 HA SER A 15 1.434 -6.534 5.383 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.745 -8.631 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.811 -8.753 5.963 1.00 0.00 H new ATOM 0 HG SER A 15 -0.135 -8.097 7.745 1.00 0.00 H new ATOM 260 N ASP A 16 -0.320 -6.842 2.694 1.00 0.00 N ATOM 261 CA ASP A 16 -0.277 -7.118 1.260 1.00 0.00 C ATOM 262 C ASP A 16 0.605 -6.080 0.560 1.00 0.00 C ATOM 263 O ASP A 16 1.021 -6.246 -0.589 1.00 0.00 O ATOM 264 CB ASP A 16 -1.700 -7.084 0.691 1.00 0.00 C ATOM 265 CG ASP A 16 -1.817 -7.664 -0.704 1.00 0.00 C ATOM 266 OD1 ASP A 16 -0.857 -8.294 -1.187 1.00 0.00 O ATOM 267 OD2 ASP A 16 -2.888 -7.496 -1.318 1.00 0.00 O ATOM 0 H ASP A 16 -1.154 -6.339 2.997 1.00 0.00 H new ATOM 0 HA ASP A 16 0.148 -8.107 1.089 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.361 -7.635 1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.050 -6.052 0.675 1.00 0.00 H new ATOM 272 N CYS A 17 0.878 -5.003 1.275 1.00 0.00 N ATOM 273 CA CYS A 17 1.699 -3.922 0.763 1.00 0.00 C ATOM 274 C CYS A 17 3.176 -4.154 1.087 1.00 0.00 C ATOM 275 O CYS A 17 3.520 -4.622 2.169 1.00 0.00 O ATOM 276 CB CYS A 17 1.207 -2.598 1.336 1.00 0.00 C ATOM 277 SG CYS A 17 -0.448 -2.128 0.741 1.00 0.00 S ATOM 0 H CYS A 17 0.537 -4.854 2.225 1.00 0.00 H new ATOM 0 HA CYS A 17 1.610 -3.889 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.189 -2.665 2.424 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.916 -1.812 1.077 1.00 0.00 H new ATOM 282 N PRO A 18 4.067 -3.845 0.131 1.00 0.00 N ATOM 283 CA PRO A 18 5.513 -4.035 0.299 1.00 0.00 C ATOM 284 C PRO A 18 6.157 -3.013 1.238 1.00 0.00 C ATOM 285 O PRO A 18 5.749 -1.854 1.292 1.00 0.00 O ATOM 286 CB PRO A 18 6.054 -3.865 -1.121 1.00 0.00 C ATOM 287 CG PRO A 18 5.069 -2.977 -1.801 1.00 0.00 C ATOM 288 CD PRO A 18 3.729 -3.301 -1.198 1.00 0.00 C ATOM 0 HA PRO A 18 5.736 -5.000 0.755 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.049 -3.420 -1.114 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.138 -4.825 -1.630 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.321 -1.927 -1.649 1.00 0.00 H new ATOM 0 HG3 PRO A 18 5.065 -3.152 -2.877 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.100 -2.414 -1.120 1.00 0.00 H new ATOM 0 HD3 PRO A 18 3.183 -4.027 -1.801 1.00 0.00 H new ATOM 296 N GLY A 19 7.174 -3.458 1.969 1.00 0.00 N ATOM 297 CA GLY A 19 7.874 -2.581 2.891 1.00 0.00 C ATOM 298 C GLY A 19 6.962 -2.017 3.957 1.00 0.00 C ATOM 299 O GLY A 19 6.219 -2.757 4.597 1.00 0.00 O ATOM 0 H GLY A 19 7.527 -4.414 1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.686 -3.132 3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.328 -1.761 2.334 1.00 0.00 H new ATOM 303 N GLU A 20 7.009 -0.705 4.138 1.00 0.00 N ATOM 304 CA GLU A 20 6.170 -0.049 5.127 1.00 0.00 C ATOM 305 C GLU A 20 4.934 0.555 4.471 1.00 0.00 C ATOM 306 O GLU A 20 4.287 1.428 5.049 1.00 0.00 O ATOM 307 CB GLU A 20 6.941 1.046 5.857 1.00 0.00 C ATOM 308 CG GLU A 20 8.149 0.554 6.633 1.00 0.00 C ATOM 309 CD GLU A 20 8.758 1.651 7.475 1.00 0.00 C ATOM 310 OE1 GLU A 20 9.107 2.707 6.913 1.00 0.00 O ATOM 311 OE2 GLU A 20 8.860 1.476 8.708 1.00 0.00 O ATOM 0 H GLU A 20 7.618 -0.076 3.614 1.00 0.00 H new ATOM 0 HA GLU A 20 5.860 -0.805 5.848 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.270 1.788 5.130 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.264 1.552 6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.855 -0.277 7.275 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.897 0.171 5.938 1.00 0.00 H new ATOM 318 N CYS A 21 4.605 0.087 3.272 1.00 0.00 N ATOM 319 CA CYS A 21 3.437 0.590 2.568 1.00 0.00 C ATOM 320 C CYS A 21 2.167 0.184 3.302 1.00 0.00 C ATOM 321 O CYS A 21 2.044 -0.948 3.770 1.00 0.00 O ATOM 322 CB CYS A 21 3.400 0.072 1.131 1.00 0.00 C ATOM 323 SG CYS A 21 4.703 0.741 0.050 1.00 0.00 S ATOM 0 H CYS A 21 5.127 -0.633 2.773 1.00 0.00 H new ATOM 0 HA CYS A 21 3.500 1.678 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.483 -1.015 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.429 0.311 0.698 1.00 0.00 H new ATOM 328 N ILE A 22 1.234 1.108 3.404 1.00 0.00 N ATOM 329 CA ILE A 22 -0.025 0.850 4.082 1.00 0.00 C ATOM 330 C ILE A 22 -1.176 0.941 3.093 1.00 0.00 C ATOM 331 O ILE A 22 -1.065 1.598 2.053 1.00 0.00 O ATOM 332 CB ILE A 22 -0.262 1.834 5.248 1.00 0.00 C ATOM 333 CG1 ILE A 22 -0.211 3.283 4.751 1.00 0.00 C ATOM 334 CG2 ILE A 22 0.768 1.606 6.350 1.00 0.00 C ATOM 335 CD1 ILE A 22 -0.522 4.308 5.822 1.00 0.00 C ATOM 0 H ILE A 22 1.322 2.051 3.024 1.00 0.00 H new ATOM 0 HA ILE A 22 0.026 -0.156 4.498 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.255 1.651 5.659 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.781 3.484 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.920 3.401 3.931 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.589 2.306 7.166 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.682 0.585 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.770 1.763 5.950 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.466 5.309 5.395 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.525 4.135 6.211 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.202 4.219 6.632 1.00 0.00 H new ATOM 347 N CYS A 23 -2.275 0.283 3.407 1.00 0.00 N ATOM 348 CA CYS A 23 -3.434 0.303 2.535 1.00 0.00 C ATOM 349 C CYS A 23 -4.169 1.629 2.691 1.00 0.00 C ATOM 350 O CYS A 23 -4.905 1.833 3.657 1.00 0.00 O ATOM 351 CB CYS A 23 -4.361 -0.871 2.857 1.00 0.00 C ATOM 352 SG CYS A 23 -5.622 -1.183 1.583 1.00 0.00 S ATOM 0 H CYS A 23 -2.390 -0.270 4.256 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.107 0.202 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.760 -1.771 2.988 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.858 -0.679 3.808 1.00 0.00 H new ATOM 357 N LYS A 24 -3.961 2.542 1.748 1.00 0.00 N ATOM 358 CA LYS A 24 -4.613 3.841 1.825 1.00 0.00 C ATOM 359 C LYS A 24 -6.053 3.742 1.329 1.00 0.00 C ATOM 360 O LYS A 24 -6.375 2.859 0.539 1.00 0.00 O ATOM 361 CB LYS A 24 -3.823 4.907 1.050 1.00 0.00 C ATOM 362 CG LYS A 24 -3.805 4.717 -0.457 1.00 0.00 C ATOM 363 CD LYS A 24 -3.125 5.879 -1.177 1.00 0.00 C ATOM 364 CE LYS A 24 -1.626 5.953 -0.892 1.00 0.00 C ATOM 365 NZ LYS A 24 -1.319 6.586 0.424 1.00 0.00 N ATOM 0 H LYS A 24 -3.358 2.410 0.936 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.635 4.153 2.869 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.246 5.886 1.273 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.795 4.913 1.414 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.287 3.789 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.827 4.615 -0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.282 5.777 -2.251 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.595 6.814 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.207 4.947 -0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.137 6.519 -1.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.680 7.393 0.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.201 6.917 0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.862 5.889 1.046 1.00 0.00 H new ATOM 379 N GLY A 25 -6.911 4.645 1.819 1.00 0.00 N ATOM 380 CA GLY A 25 -8.332 4.661 1.452 1.00 0.00 C ATOM 381 C GLY A 25 -8.589 4.546 -0.043 1.00 0.00 C ATOM 382 O GLY A 25 -9.632 4.052 -0.460 1.00 0.00 O ATOM 0 H GLY A 25 -6.643 5.379 2.475 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.837 3.840 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.780 5.585 1.817 1.00 0.00 H new ATOM 386 N ASN A 26 -7.626 4.997 -0.837 1.00 0.00 N ATOM 387 CA ASN A 26 -7.709 4.942 -2.297 1.00 0.00 C ATOM 388 C ASN A 26 -7.817 3.488 -2.790 1.00 0.00 C ATOM 389 O ASN A 26 -8.269 3.228 -3.903 1.00 0.00 O ATOM 390 CB ASN A 26 -6.472 5.640 -2.885 1.00 0.00 C ATOM 391 CG ASN A 26 -6.124 5.204 -4.295 1.00 0.00 C ATOM 392 OD1 ASN A 26 -4.963 4.584 -4.435 1.00 0.00 O flip ATOM 393 ND2 ASN A 26 -6.869 5.433 -5.243 1.00 0.00 N flip ATOM 0 H ASN A 26 -6.762 5.413 -0.489 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.609 5.457 -2.632 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.640 6.717 -2.881 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.618 5.448 -2.236 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.756 5.914 -5.090 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.602 5.142 -6.183 1.00 0.00 H new ATOM 400 N GLY A 27 -7.410 2.549 -1.944 1.00 0.00 N ATOM 401 CA GLY A 27 -7.472 1.144 -2.296 1.00 0.00 C ATOM 402 C GLY A 27 -6.155 0.642 -2.840 1.00 0.00 C ATOM 403 O GLY A 27 -6.055 -0.483 -3.333 1.00 0.00 O ATOM 0 H GLY A 27 -7.036 2.738 -1.014 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.748 0.561 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -8.254 0.990 -3.039 1.00 0.00 H new ATOM 407 N TYR A 28 -5.132 1.477 -2.736 1.00 0.00 N ATOM 408 CA TYR A 28 -3.805 1.120 -3.207 1.00 0.00 C ATOM 409 C TYR A 28 -2.794 1.252 -2.087 1.00 0.00 C ATOM 410 O TYR A 28 -3.047 1.891 -1.058 1.00 0.00 O ATOM 411 CB TYR A 28 -3.357 1.980 -4.399 1.00 0.00 C ATOM 412 CG TYR A 28 -3.993 1.601 -5.720 1.00 0.00 C ATOM 413 CD1 TYR A 28 -5.356 1.375 -5.829 1.00 0.00 C ATOM 414 CD2 TYR A 28 -3.216 1.457 -6.861 1.00 0.00 C ATOM 415 CE1 TYR A 28 -5.926 1.014 -7.032 1.00 0.00 C ATOM 416 CE2 TYR A 28 -3.779 1.100 -8.067 1.00 0.00 C ATOM 417 CZ TYR A 28 -5.134 0.876 -8.149 1.00 0.00 C ATOM 418 OH TYR A 28 -5.703 0.514 -9.349 1.00 0.00 O ATOM 0 H TYR A 28 -5.197 2.409 -2.328 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.858 0.084 -3.541 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.588 3.024 -4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.274 1.907 -4.497 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.983 1.483 -4.956 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.151 1.628 -6.803 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.990 0.840 -7.097 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.159 0.996 -8.945 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.008 0.461 -10.038 1.00 0.00 H new ATOM 428 N CYS A 29 -1.655 0.641 -2.302 1.00 0.00 N ATOM 429 CA CYS A 29 -0.573 0.665 -1.334 1.00 0.00 C ATOM 430 C CYS A 29 0.138 2.008 -1.343 1.00 0.00 C ATOM 431 O CYS A 29 0.557 2.493 -2.395 1.00 0.00 O ATOM 432 CB CYS A 29 0.420 -0.459 -1.626 1.00 0.00 C ATOM 433 SG CYS A 29 -0.236 -2.122 -1.278 1.00 0.00 S ATOM 0 H CYS A 29 -1.447 0.113 -3.149 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.001 0.514 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.717 -0.407 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.320 -0.301 -1.031 1.00 0.00 H new ATOM 438 N GLY A 30 0.260 2.602 -0.170 1.00 0.00 N ATOM 439 CA GLY A 30 0.919 3.878 -0.043 1.00 0.00 C ATOM 440 C GLY A 30 1.019 4.294 1.403 1.00 0.00 C ATOM 441 O GLY A 30 1.596 3.530 2.197 1.00 0.00 O ATOM 442 OXT GLY A 30 0.483 5.369 1.746 1.00 0.00 O ATOM 0 H GLY A 30 -0.091 2.216 0.707 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.917 3.821 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.369 4.633 -0.605 1.00 0.00 H new TER 446 GLY A 30