USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=4 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 : amide:sc= -0.0249 K(o=-0.025,f=-1.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 163:sc= 0.0388 (180deg=-0.957) USER MOD Single : A 27 ASN : amide:sc= -14.1! C(o=-14!,f=-7.2!) USER MOD Single : A 31 HIS : no HD1:sc= -10.9! K(o=-11!,f=-6) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= 0.109 (180deg=0.0705) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.066 -8.356 -1.915 1.00 0.00 N HETATM 2 CA PCA A 1 -11.986 -8.035 -2.828 1.00 0.00 C HETATM 3 CB PCA A 1 -11.937 -9.215 -3.816 1.00 0.00 C HETATM 4 CG PCA A 1 -13.325 -9.859 -3.689 1.00 0.00 C HETATM 5 CD PCA A 1 -13.838 -9.345 -2.357 1.00 0.00 C HETATM 6 OE PCA A 1 -14.778 -9.853 -1.750 1.00 0.00 O HETATM 7 C PCA A 1 -12.235 -6.701 -3.540 1.00 0.00 C HETATM 8 O PCA A 1 -12.128 -6.596 -4.759 1.00 0.00 O HETATM 0 H2 PCA A 1 -12.868 -9.264 -1.449 1.00 0.00 H new HETATM 0 HA PCA A 1 -11.035 -7.908 -2.310 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.745 -8.876 -4.834 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -11.145 -9.919 -3.560 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.979 -9.566 -4.510 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.264 -10.947 -3.702 1.00 0.00 H new ATOM 15 N GLN A 2 -12.585 -5.680 -2.752 1.00 0.00 N ATOM 16 CA GLN A 2 -12.870 -4.358 -3.298 1.00 0.00 C ATOM 17 C GLN A 2 -11.621 -3.751 -3.929 1.00 0.00 C ATOM 18 O GLN A 2 -10.497 -4.097 -3.563 1.00 0.00 O ATOM 19 CB GLN A 2 -13.401 -3.434 -2.200 1.00 0.00 C ATOM 20 CG GLN A 2 -14.279 -4.143 -1.182 1.00 0.00 C ATOM 21 CD GLN A 2 -14.539 -3.300 0.052 1.00 0.00 C ATOM 22 OE1 GLN A 2 -13.714 -2.471 0.436 1.00 0.00 O ATOM 23 NE2 GLN A 2 -15.690 -3.509 0.678 1.00 0.00 N ATOM 0 H GLN A 2 -12.676 -5.747 -1.738 1.00 0.00 H new ATOM 0 HA GLN A 2 -13.631 -4.467 -4.071 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.558 -2.975 -1.684 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -13.971 -2.627 -2.660 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -15.230 -4.403 -1.647 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -13.803 -5.078 -0.885 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -16.344 -4.207 0.324 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -15.921 -2.972 1.514 1.00 0.00 H new ATOM 32 N CYS A 3 -11.825 -2.847 -4.882 1.00 0.00 N ATOM 33 CA CYS A 3 -10.715 -2.193 -5.566 1.00 0.00 C ATOM 34 C CYS A 3 -9.762 -1.541 -4.570 1.00 0.00 C ATOM 35 O CYS A 3 -9.759 -1.865 -3.383 1.00 0.00 O ATOM 36 CB CYS A 3 -11.231 -1.122 -6.528 1.00 0.00 C ATOM 37 SG CYS A 3 -11.431 0.513 -5.754 1.00 0.00 S ATOM 0 H CYS A 3 -12.748 -2.551 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.180 -2.961 -6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.541 -1.036 -7.367 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.190 -1.442 -6.935 1.00 0.00 H new ATOM 42 N VAL A 4 -8.968 -0.603 -5.075 1.00 0.00 N ATOM 43 CA VAL A 4 -8.013 0.131 -4.258 1.00 0.00 C ATOM 44 C VAL A 4 -7.673 1.460 -4.914 1.00 0.00 C ATOM 45 O VAL A 4 -7.297 1.509 -6.085 1.00 0.00 O ATOM 46 CB VAL A 4 -6.718 -0.664 -4.033 1.00 0.00 C ATOM 47 CG1 VAL A 4 -5.871 -0.010 -2.951 1.00 0.00 C ATOM 48 CG2 VAL A 4 -7.037 -2.103 -3.672 1.00 0.00 C ATOM 0 H VAL A 4 -8.969 -0.332 -6.058 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.483 0.300 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.144 -0.663 -4.960 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.958 -0.587 -2.805 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.614 1.005 -3.254 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.433 0.021 -2.018 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.109 -2.653 -3.516 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.631 -2.126 -2.758 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.601 -2.565 -4.482 1.00 0.00 H new ATOM 58 N LYS A 5 -7.822 2.534 -4.159 1.00 0.00 N ATOM 59 CA LYS A 5 -7.547 3.868 -4.670 1.00 0.00 C ATOM 60 C LYS A 5 -6.056 4.186 -4.622 1.00 0.00 C ATOM 61 O LYS A 5 -5.310 3.603 -3.838 1.00 0.00 O ATOM 62 CB LYS A 5 -8.329 4.907 -3.872 1.00 0.00 C ATOM 63 CG LYS A 5 -9.209 5.798 -4.732 1.00 0.00 C ATOM 64 CD LYS A 5 -8.575 7.161 -4.955 1.00 0.00 C ATOM 65 CE LYS A 5 -8.482 7.952 -3.660 1.00 0.00 C ATOM 66 NZ LYS A 5 -9.266 9.216 -3.722 1.00 0.00 N ATOM 0 H LYS A 5 -8.132 2.510 -3.188 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.865 3.900 -5.712 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.951 4.396 -3.138 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.628 5.530 -3.317 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.386 5.317 -5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.181 5.922 -4.254 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.578 7.035 -5.378 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.161 7.721 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.845 7.340 -2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.438 8.183 -3.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.176 9.725 -2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.903 9.812 -4.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.267 8.995 -3.896 1.00 0.00 H new ATOM 80 N LYS A 6 -5.633 5.121 -5.469 1.00 0.00 N ATOM 81 CA LYS A 6 -4.233 5.527 -5.527 1.00 0.00 C ATOM 82 C LYS A 6 -3.780 6.105 -4.190 1.00 0.00 C ATOM 83 O LYS A 6 -4.526 6.829 -3.531 1.00 0.00 O ATOM 84 CB LYS A 6 -4.026 6.557 -6.639 1.00 0.00 C ATOM 85 CG LYS A 6 -2.707 7.305 -6.541 1.00 0.00 C ATOM 86 CD LYS A 6 -2.113 7.567 -7.915 1.00 0.00 C ATOM 87 CE LYS A 6 -0.965 8.560 -7.846 1.00 0.00 C ATOM 88 NZ LYS A 6 0.243 7.970 -7.205 1.00 0.00 N ATOM 0 H LYS A 6 -6.241 5.612 -6.125 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.631 4.644 -5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.076 6.052 -7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -4.844 7.276 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.862 8.252 -6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.003 6.726 -5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.759 6.630 -8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.887 7.950 -8.580 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.714 8.896 -8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.280 9.440 -7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.003 8.679 -7.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.011 7.673 -6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.559 7.145 -7.754 1.00 0.00 H new ATOM 102 N ASP A 7 -2.555 5.779 -3.793 1.00 0.00 N ATOM 103 CA ASP A 7 -2.004 6.265 -2.533 1.00 0.00 C ATOM 104 C ASP A 7 -2.379 5.337 -1.385 1.00 0.00 C ATOM 105 O ASP A 7 -1.828 5.435 -0.288 1.00 0.00 O ATOM 106 CB ASP A 7 -2.502 7.682 -2.247 1.00 0.00 C ATOM 107 CG ASP A 7 -1.517 8.482 -1.418 1.00 0.00 C ATOM 108 OD1 ASP A 7 -0.535 7.887 -0.925 1.00 0.00 O ATOM 109 OD2 ASP A 7 -1.726 9.703 -1.263 1.00 0.00 O ATOM 0 H ASP A 7 -1.924 5.180 -4.326 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.918 6.283 -2.621 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -2.683 8.198 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.457 7.630 -1.723 1.00 0.00 H new ATOM 114 N GLU A 8 -3.313 4.429 -1.646 1.00 0.00 N ATOM 115 CA GLU A 8 -3.754 3.477 -0.636 1.00 0.00 C ATOM 116 C GLU A 8 -2.900 2.218 -0.689 1.00 0.00 C ATOM 117 O GLU A 8 -2.475 1.792 -1.761 1.00 0.00 O ATOM 118 CB GLU A 8 -5.226 3.122 -0.842 1.00 0.00 C ATOM 119 CG GLU A 8 -6.184 4.113 -0.202 1.00 0.00 C ATOM 120 CD GLU A 8 -7.154 3.451 0.756 1.00 0.00 C ATOM 121 OE1 GLU A 8 -6.779 2.427 1.365 1.00 0.00 O ATOM 122 OE2 GLU A 8 -8.288 3.956 0.898 1.00 0.00 O ATOM 0 H GLU A 8 -3.779 4.333 -2.548 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.641 3.938 0.345 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.432 3.068 -1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.413 2.130 -0.431 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.612 4.872 0.332 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.744 4.627 -0.983 1.00 0.00 H new ATOM 129 N LEU A 9 -2.642 1.632 0.472 1.00 0.00 N ATOM 130 CA LEU A 9 -1.828 0.431 0.557 1.00 0.00 C ATOM 131 C LEU A 9 -2.475 -0.734 -0.184 1.00 0.00 C ATOM 132 O LEU A 9 -3.584 -0.615 -0.706 1.00 0.00 O ATOM 133 CB LEU A 9 -1.599 0.066 2.021 1.00 0.00 C ATOM 134 CG LEU A 9 -0.573 0.935 2.754 1.00 0.00 C ATOM 135 CD1 LEU A 9 0.690 0.139 3.042 1.00 0.00 C ATOM 136 CD2 LEU A 9 -0.243 2.185 1.949 1.00 0.00 C ATOM 0 H LEU A 9 -2.987 1.971 1.370 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.869 0.634 0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.550 0.131 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.276 -0.974 2.074 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.010 1.248 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.408 0.772 3.563 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.444 -0.720 3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.124 -0.206 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.488 2.785 2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.170 1.897 0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.150 2.769 1.796 1.00 0.00 H new ATOM 148 N CYS A 10 -1.769 -1.859 -0.229 1.00 0.00 N ATOM 149 CA CYS A 10 -2.258 -3.050 -0.907 1.00 0.00 C ATOM 150 C CYS A 10 -1.286 -4.204 -0.712 1.00 0.00 C ATOM 151 O CYS A 10 -0.258 -4.054 -0.050 1.00 0.00 O ATOM 152 CB CYS A 10 -2.440 -2.776 -2.399 1.00 0.00 C ATOM 153 SG CYS A 10 -3.807 -3.705 -3.167 1.00 0.00 S ATOM 0 H CYS A 10 -0.850 -1.969 0.200 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.222 -3.320 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.614 -1.710 -2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.513 -3.020 -2.918 1.00 0.00 H new ATOM 158 N ILE A 11 -1.609 -5.354 -1.285 1.00 0.00 N ATOM 159 CA ILE A 11 -0.754 -6.520 -1.163 1.00 0.00 C ATOM 160 C ILE A 11 -0.803 -7.379 -2.422 1.00 0.00 C ATOM 161 O ILE A 11 -1.823 -7.995 -2.728 1.00 0.00 O ATOM 162 CB ILE A 11 -1.163 -7.372 0.047 1.00 0.00 C ATOM 163 CG1 ILE A 11 -1.746 -6.485 1.148 1.00 0.00 C ATOM 164 CG2 ILE A 11 0.031 -8.155 0.568 1.00 0.00 C ATOM 165 CD1 ILE A 11 -1.926 -7.201 2.469 1.00 0.00 C ATOM 0 H ILE A 11 -2.454 -5.502 -1.837 1.00 0.00 H new ATOM 0 HA ILE A 11 0.265 -6.159 -1.023 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.930 -8.080 -0.267 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.092 -5.626 1.296 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.711 -6.098 0.819 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.273 -8.755 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.407 -8.810 -0.218 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.817 -7.462 0.870 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.343 -6.511 3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.604 -8.044 2.337 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.960 -7.564 2.821 1.00 0.00 H new ATOM 177 N PRO A 12 0.310 -7.427 -3.169 1.00 0.00 N ATOM 178 CA PRO A 12 0.405 -8.212 -4.404 1.00 0.00 C ATOM 179 C PRO A 12 -0.081 -9.647 -4.219 1.00 0.00 C ATOM 180 O PRO A 12 -0.167 -10.144 -3.096 1.00 0.00 O ATOM 181 CB PRO A 12 1.901 -8.192 -4.718 1.00 0.00 C ATOM 182 CG PRO A 12 2.402 -6.934 -4.096 1.00 0.00 C ATOM 183 CD PRO A 12 1.565 -6.717 -2.864 1.00 0.00 C ATOM 0 HA PRO A 12 -0.219 -7.802 -5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.404 -9.066 -4.304 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.080 -8.201 -5.793 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.458 -7.019 -3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.308 -6.094 -4.784 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.048 -7.121 -1.974 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.391 -5.657 -2.679 1.00 0.00 H new ATOM 191 N TYR A 13 -0.394 -10.307 -5.330 1.00 0.00 N ATOM 192 CA TYR A 13 -0.867 -11.686 -5.292 1.00 0.00 C ATOM 193 C TYR A 13 -2.096 -11.817 -4.400 1.00 0.00 C ATOM 194 O TYR A 13 -2.663 -12.902 -4.265 1.00 0.00 O ATOM 195 CB TYR A 13 0.238 -12.611 -4.782 1.00 0.00 C ATOM 196 CG TYR A 13 1.630 -12.158 -5.157 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.956 -11.860 -6.475 1.00 0.00 C ATOM 198 CD2 TYR A 13 2.620 -12.026 -4.192 1.00 0.00 C ATOM 199 CE1 TYR A 13 3.228 -11.446 -6.819 1.00 0.00 C ATOM 200 CE2 TYR A 13 3.895 -11.612 -4.529 1.00 0.00 C ATOM 201 CZ TYR A 13 4.194 -11.324 -5.843 1.00 0.00 C ATOM 202 OH TYR A 13 5.462 -10.911 -6.181 1.00 0.00 O ATOM 0 H TYR A 13 -0.329 -9.909 -6.267 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.141 -11.975 -6.307 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.168 -12.682 -3.697 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.072 -13.613 -5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.202 -11.954 -7.243 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.390 -12.251 -3.161 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.465 -11.219 -7.848 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.653 -11.515 -3.766 1.00 0.00 H new ATOM 0 HH TYR A 13 6.020 -10.877 -5.376 1.00 0.00 H new ATOM 212 N TYR A 14 -2.500 -10.711 -3.787 1.00 0.00 N ATOM 213 CA TYR A 14 -3.658 -10.711 -2.903 1.00 0.00 C ATOM 214 C TYR A 14 -4.772 -9.826 -3.455 1.00 0.00 C ATOM 215 O TYR A 14 -5.638 -10.293 -4.194 1.00 0.00 O ATOM 216 CB TYR A 14 -3.255 -10.239 -1.506 1.00 0.00 C ATOM 217 CG TYR A 14 -2.968 -11.371 -0.547 1.00 0.00 C ATOM 218 CD1 TYR A 14 -3.591 -12.604 -0.692 1.00 0.00 C ATOM 219 CD2 TYR A 14 -2.072 -11.208 0.502 1.00 0.00 C ATOM 220 CE1 TYR A 14 -3.330 -13.642 0.182 1.00 0.00 C ATOM 221 CE2 TYR A 14 -1.805 -12.241 1.380 1.00 0.00 C ATOM 222 CZ TYR A 14 -2.437 -13.456 1.216 1.00 0.00 C ATOM 223 OH TYR A 14 -2.175 -14.487 2.087 1.00 0.00 O ATOM 0 H TYR A 14 -2.043 -9.804 -3.886 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.035 -11.732 -2.840 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.370 -9.608 -1.586 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.053 -9.620 -1.096 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.291 -12.754 -1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.576 -10.258 0.634 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.823 -14.595 0.056 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.105 -12.098 2.190 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.523 -14.192 2.757 1.00 0.00 H new ATOM 233 N LEU A 15 -4.747 -8.550 -3.087 1.00 0.00 N ATOM 234 CA LEU A 15 -5.761 -7.606 -3.544 1.00 0.00 C ATOM 235 C LEU A 15 -5.272 -6.818 -4.754 1.00 0.00 C ATOM 236 O LEU A 15 -4.083 -6.824 -5.075 1.00 0.00 O ATOM 237 CB LEU A 15 -6.140 -6.644 -2.416 1.00 0.00 C ATOM 238 CG LEU A 15 -5.625 -7.032 -1.031 1.00 0.00 C ATOM 239 CD1 LEU A 15 -4.119 -6.836 -0.948 1.00 0.00 C ATOM 240 CD2 LEU A 15 -6.330 -6.219 0.045 1.00 0.00 C ATOM 0 H LEU A 15 -4.038 -8.146 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.641 -8.177 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.761 -5.652 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.227 -6.568 -2.374 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.843 -8.087 -0.864 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.770 -7.117 0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.629 -7.460 -1.695 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.877 -5.790 -1.135 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.952 -6.508 1.026 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.142 -5.158 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.402 -6.408 -0.000 1.00 0.00 H new ATOM 252 N ASP A 16 -6.199 -6.135 -5.417 1.00 0.00 N ATOM 253 CA ASP A 16 -5.872 -5.332 -6.589 1.00 0.00 C ATOM 254 C ASP A 16 -6.478 -3.939 -6.469 1.00 0.00 C ATOM 255 O ASP A 16 -7.366 -3.709 -5.650 1.00 0.00 O ATOM 256 CB ASP A 16 -6.378 -6.016 -7.862 1.00 0.00 C ATOM 257 CG ASP A 16 -5.247 -6.506 -8.743 1.00 0.00 C ATOM 258 OD1 ASP A 16 -4.691 -5.688 -9.506 1.00 0.00 O ATOM 259 OD2 ASP A 16 -4.917 -7.709 -8.672 1.00 0.00 O ATOM 0 H ASP A 16 -7.186 -6.122 -5.161 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.788 -5.237 -6.647 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.014 -6.858 -7.590 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.997 -5.317 -8.425 1.00 0.00 H new ATOM 264 N CYS A 17 -5.992 -3.009 -7.286 1.00 0.00 N ATOM 265 CA CYS A 17 -6.486 -1.644 -7.260 1.00 0.00 C ATOM 266 C CYS A 17 -7.660 -1.470 -8.215 1.00 0.00 C ATOM 267 O CYS A 17 -7.869 -2.284 -9.115 1.00 0.00 O ATOM 268 CB CYS A 17 -5.363 -0.678 -7.622 1.00 0.00 C ATOM 269 SG CYS A 17 -3.926 -0.775 -6.511 1.00 0.00 S ATOM 0 H CYS A 17 -5.257 -3.180 -7.972 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.836 -1.424 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.036 -0.881 -8.642 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.753 0.340 -7.609 1.00 0.00 H new ATOM 274 N CYS A 18 -8.430 -0.406 -8.008 1.00 0.00 N ATOM 275 CA CYS A 18 -9.589 -0.131 -8.845 1.00 0.00 C ATOM 276 C CYS A 18 -9.194 -0.073 -10.317 1.00 0.00 C ATOM 277 O CYS A 18 -9.324 -1.057 -11.046 1.00 0.00 O ATOM 278 CB CYS A 18 -10.247 1.186 -8.437 1.00 0.00 C ATOM 279 SG CYS A 18 -10.020 1.628 -6.685 1.00 0.00 S ATOM 0 H CYS A 18 -8.271 0.278 -7.268 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.302 -0.943 -8.704 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.844 1.987 -9.057 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.315 1.126 -8.649 1.00 0.00 H new ATOM 284 N GLU A 19 -8.712 1.087 -10.744 1.00 0.00 N ATOM 285 CA GLU A 19 -8.296 1.281 -12.129 1.00 0.00 C ATOM 286 C GLU A 19 -8.112 2.762 -12.434 1.00 0.00 C ATOM 287 O GLU A 19 -8.853 3.607 -11.932 1.00 0.00 O ATOM 288 CB GLU A 19 -9.328 0.676 -13.081 1.00 0.00 C ATOM 289 CG GLU A 19 -9.065 0.990 -14.545 1.00 0.00 C ATOM 290 CD GLU A 19 -9.366 -0.184 -15.456 1.00 0.00 C ATOM 291 OE1 GLU A 19 -8.503 -1.080 -15.575 1.00 0.00 O ATOM 292 OE2 GLU A 19 -10.464 -0.208 -16.051 1.00 0.00 O ATOM 0 H GLU A 19 -8.599 1.909 -10.151 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.341 0.776 -12.273 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -9.343 -0.406 -12.947 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.318 1.044 -12.812 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.673 1.843 -14.845 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.022 1.283 -14.668 1.00 0.00 H new ATOM 299 N PRO A 20 -7.113 3.097 -13.265 1.00 0.00 N ATOM 300 CA PRO A 20 -6.219 2.116 -13.874 1.00 0.00 C ATOM 301 C PRO A 20 -5.039 1.765 -12.972 1.00 0.00 C ATOM 302 O PRO A 20 -4.113 1.069 -13.386 1.00 0.00 O ATOM 303 CB PRO A 20 -5.737 2.845 -15.123 1.00 0.00 C ATOM 304 CG PRO A 20 -5.703 4.283 -14.724 1.00 0.00 C ATOM 305 CD PRO A 20 -6.778 4.471 -13.680 1.00 0.00 C ATOM 0 HA PRO A 20 -6.713 1.164 -14.069 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.752 2.495 -15.432 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.412 2.682 -15.964 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -4.725 4.550 -14.324 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.883 4.927 -15.585 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.419 5.066 -12.840 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.646 4.988 -14.089 1.00 0.00 H new ATOM 313 N LEU A 21 -5.080 2.259 -11.739 1.00 0.00 N ATOM 314 CA LEU A 21 -4.015 2.009 -10.774 1.00 0.00 C ATOM 315 C LEU A 21 -3.613 0.538 -10.761 1.00 0.00 C ATOM 316 O LEU A 21 -4.302 -0.311 -11.326 1.00 0.00 O ATOM 317 CB LEU A 21 -4.459 2.441 -9.376 1.00 0.00 C ATOM 318 CG LEU A 21 -5.086 3.834 -9.300 1.00 0.00 C ATOM 319 CD1 LEU A 21 -5.805 4.026 -7.973 1.00 0.00 C ATOM 320 CD2 LEU A 21 -4.021 4.904 -9.491 1.00 0.00 C ATOM 0 H LEU A 21 -5.842 2.837 -11.383 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.146 2.595 -11.074 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.178 1.714 -8.998 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.596 2.410 -8.711 1.00 0.00 H new ATOM 0 HG LEU A 21 -5.819 3.928 -10.101 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.244 5.023 -7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.592 3.279 -7.874 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.094 3.914 -7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.482 5.890 -9.434 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.267 4.810 -8.709 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.550 4.779 -10.466 1.00 0.00 H new ATOM 332 N GLU A 22 -2.491 0.247 -10.109 1.00 0.00 N ATOM 333 CA GLU A 22 -1.988 -1.119 -10.014 1.00 0.00 C ATOM 334 C GLU A 22 -1.642 -1.470 -8.569 1.00 0.00 C ATOM 335 O GLU A 22 -0.728 -0.891 -7.981 1.00 0.00 O ATOM 336 CB GLU A 22 -0.754 -1.291 -10.903 1.00 0.00 C ATOM 337 CG GLU A 22 -0.526 -2.722 -11.361 1.00 0.00 C ATOM 338 CD GLU A 22 0.414 -2.810 -12.546 1.00 0.00 C ATOM 339 OE1 GLU A 22 1.625 -2.560 -12.364 1.00 0.00 O ATOM 340 OE2 GLU A 22 -0.060 -3.124 -13.658 1.00 0.00 O ATOM 0 H GLU A 22 -1.912 0.942 -9.637 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.771 -1.795 -10.356 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.856 -0.650 -11.779 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.126 -0.949 -10.358 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.118 -3.304 -10.534 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.483 -3.172 -11.626 1.00 0.00 H new ATOM 347 N CYS A 23 -2.380 -2.419 -8.002 1.00 0.00 N ATOM 348 CA CYS A 23 -2.155 -2.844 -6.624 1.00 0.00 C ATOM 349 C CYS A 23 -0.822 -3.571 -6.484 1.00 0.00 C ATOM 350 O CYS A 23 -0.765 -4.800 -6.527 1.00 0.00 O ATOM 351 CB CYS A 23 -3.295 -3.750 -6.156 1.00 0.00 C ATOM 352 SG CYS A 23 -2.907 -4.729 -4.670 1.00 0.00 S ATOM 0 H CYS A 23 -3.139 -2.909 -8.475 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.126 -1.952 -5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.173 -3.136 -5.954 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.560 -4.429 -6.966 1.00 0.00 H new ATOM 357 N LYS A 24 0.249 -2.804 -6.311 1.00 0.00 N ATOM 358 CA LYS A 24 1.581 -3.375 -6.160 1.00 0.00 C ATOM 359 C LYS A 24 2.468 -2.472 -5.310 1.00 0.00 C ATOM 360 O LYS A 24 1.977 -1.600 -4.594 1.00 0.00 O ATOM 361 CB LYS A 24 2.224 -3.599 -7.531 1.00 0.00 C ATOM 362 CG LYS A 24 1.753 -2.618 -8.593 1.00 0.00 C ATOM 363 CD LYS A 24 2.924 -1.901 -9.246 1.00 0.00 C ATOM 364 CE LYS A 24 3.945 -2.884 -9.792 1.00 0.00 C ATOM 365 NZ LYS A 24 4.661 -2.342 -10.980 1.00 0.00 N ATOM 0 H LYS A 24 0.220 -1.785 -6.272 1.00 0.00 H new ATOM 0 HA LYS A 24 1.481 -4.335 -5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.307 -3.522 -7.432 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.006 -4.614 -7.864 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.181 -3.150 -9.353 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.082 -1.886 -8.143 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.559 -1.268 -10.054 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.402 -1.245 -8.518 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.667 -3.127 -9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.444 -3.814 -10.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.348 -3.044 -11.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.975 -2.134 -11.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.160 -1.469 -10.716 1.00 0.00 H new ATOM 379 N LYS A 25 3.776 -2.682 -5.402 1.00 0.00 N ATOM 380 CA LYS A 25 4.735 -1.884 -4.648 1.00 0.00 C ATOM 381 C LYS A 25 4.762 -0.451 -5.156 1.00 0.00 C ATOM 382 O LYS A 25 4.895 -0.207 -6.355 1.00 0.00 O ATOM 383 CB LYS A 25 6.132 -2.499 -4.748 1.00 0.00 C ATOM 384 CG LYS A 25 7.002 -2.234 -3.529 1.00 0.00 C ATOM 385 CD LYS A 25 8.049 -3.320 -3.345 1.00 0.00 C ATOM 386 CE LYS A 25 8.806 -3.148 -2.037 1.00 0.00 C ATOM 387 NZ LYS A 25 10.238 -3.537 -2.167 1.00 0.00 N ATOM 0 H LYS A 25 4.197 -3.399 -5.992 1.00 0.00 H new ATOM 0 HA LYS A 25 4.424 -1.876 -3.603 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.037 -3.576 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.631 -2.105 -5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.494 -1.267 -3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.375 -2.177 -2.639 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.568 -4.298 -3.362 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.751 -3.296 -4.179 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.740 -2.109 -1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.335 -3.753 -1.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.778 -3.146 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.318 -4.574 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.620 -3.163 -3.059 1.00 0.00 H new ATOM 401 N VAL A 26 4.640 0.494 -4.233 1.00 0.00 N ATOM 402 CA VAL A 26 4.657 1.906 -4.580 1.00 0.00 C ATOM 403 C VAL A 26 6.082 2.432 -4.567 1.00 0.00 C ATOM 404 O VAL A 26 6.395 3.443 -5.197 1.00 0.00 O ATOM 405 CB VAL A 26 3.811 2.731 -3.594 1.00 0.00 C ATOM 406 CG1 VAL A 26 3.107 3.869 -4.313 1.00 0.00 C ATOM 407 CG2 VAL A 26 2.809 1.843 -2.875 1.00 0.00 C ATOM 0 H VAL A 26 4.528 0.306 -3.237 1.00 0.00 H new ATOM 0 HA VAL A 26 4.233 2.006 -5.579 1.00 0.00 H new ATOM 0 HB VAL A 26 4.478 3.163 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 26 2.514 4.440 -3.598 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.848 4.522 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.453 3.463 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 26 2.221 2.445 -2.182 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.146 1.377 -3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.340 1.069 -2.322 1.00 0.00 H new ATOM 417 N ASN A 27 6.942 1.731 -3.839 1.00 0.00 N ATOM 418 CA ASN A 27 8.340 2.108 -3.726 1.00 0.00 C ATOM 419 C ASN A 27 9.217 0.879 -3.525 1.00 0.00 C ATOM 420 O ASN A 27 9.392 0.068 -4.435 1.00 0.00 O ATOM 421 CB ASN A 27 8.523 3.063 -2.557 1.00 0.00 C ATOM 422 CG ASN A 27 7.210 3.427 -1.894 1.00 0.00 C ATOM 423 OD1 ASN A 27 6.963 4.591 -1.576 1.00 0.00 O ATOM 424 ND2 ASN A 27 6.358 2.431 -1.680 1.00 0.00 N ATOM 0 H ASN A 27 6.690 0.893 -3.315 1.00 0.00 H new ATOM 0 HA ASN A 27 8.639 2.601 -4.651 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.184 2.607 -1.820 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.013 3.971 -2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.458 2.616 -1.236 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.603 1.481 -1.959 1.00 0.00 H new ATOM 431 N TRP A 28 9.763 0.751 -2.323 1.00 0.00 N ATOM 432 CA TRP A 28 10.620 -0.374 -1.984 1.00 0.00 C ATOM 433 C TRP A 28 10.330 -0.861 -0.570 1.00 0.00 C ATOM 434 O TRP A 28 10.932 -1.825 -0.098 1.00 0.00 O ATOM 435 CB TRP A 28 12.092 0.026 -2.093 1.00 0.00 C ATOM 436 CG TRP A 28 12.696 0.405 -0.774 1.00 0.00 C ATOM 437 CD1 TRP A 28 12.162 1.250 0.158 1.00 0.00 C ATOM 438 CD2 TRP A 28 13.943 -0.047 -0.238 1.00 0.00 C ATOM 439 NE1 TRP A 28 13.005 1.353 1.237 1.00 0.00 N ATOM 440 CE2 TRP A 28 14.105 0.567 1.019 1.00 0.00 C ATOM 441 CE3 TRP A 28 14.940 -0.911 -0.697 1.00 0.00 C ATOM 442 CZ2 TRP A 28 15.223 0.344 1.819 1.00 0.00 C ATOM 443 CZ3 TRP A 28 16.050 -1.132 0.098 1.00 0.00 C ATOM 444 CH2 TRP A 28 16.183 -0.506 1.344 1.00 0.00 C ATOM 0 H TRP A 28 9.626 1.418 -1.563 1.00 0.00 H new ATOM 0 HA TRP A 28 10.414 -1.181 -2.687 1.00 0.00 H new ATOM 0 HB2 TRP A 28 12.657 -0.802 -2.520 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.185 0.865 -2.783 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.216 1.762 0.060 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.839 1.923 2.067 1.00 0.00 H new ATOM 0 HE3 TRP A 28 14.846 -1.398 -1.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 15.328 0.825 2.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.827 -1.798 -0.248 1.00 0.00 H new ATOM 0 HH2 TRP A 28 17.062 -0.699 1.942 1.00 0.00 H new ATOM 455 N TRP A 29 9.414 -0.177 0.106 1.00 0.00 N ATOM 456 CA TRP A 29 9.056 -0.532 1.472 1.00 0.00 C ATOM 457 C TRP A 29 7.563 -0.341 1.724 1.00 0.00 C ATOM 458 O TRP A 29 7.016 -0.872 2.691 1.00 0.00 O ATOM 459 CB TRP A 29 9.863 0.316 2.455 1.00 0.00 C ATOM 460 CG TRP A 29 9.207 1.621 2.789 1.00 0.00 C ATOM 461 CD1 TRP A 29 8.499 1.915 3.918 1.00 0.00 C ATOM 462 CD2 TRP A 29 9.195 2.810 1.989 1.00 0.00 C ATOM 463 NE1 TRP A 29 8.049 3.212 3.871 1.00 0.00 N ATOM 464 CE2 TRP A 29 8.464 3.783 2.695 1.00 0.00 C ATOM 465 CE3 TRP A 29 9.734 3.147 0.743 1.00 0.00 C ATOM 466 CZ2 TRP A 29 8.257 5.068 2.199 1.00 0.00 C ATOM 467 CZ3 TRP A 29 9.528 4.423 0.251 1.00 0.00 C ATOM 468 CH2 TRP A 29 8.796 5.369 0.979 1.00 0.00 C ATOM 0 H TRP A 29 8.907 0.625 -0.270 1.00 0.00 H new ATOM 0 HA TRP A 29 9.289 -1.586 1.620 1.00 0.00 H new ATOM 0 HB2 TRP A 29 10.016 -0.251 3.373 1.00 0.00 H new ATOM 0 HB3 TRP A 29 10.849 0.510 2.032 1.00 0.00 H new ATOM 0 HD1 TRP A 29 8.319 1.227 4.731 1.00 0.00 H new ATOM 0 HE1 TRP A 29 7.496 3.675 4.593 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.301 2.424 0.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.692 5.799 2.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.938 4.694 -0.710 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.654 6.358 0.568 1.00 0.00 H new ATOM 479 N ASP A 30 6.909 0.424 0.856 1.00 0.00 N ATOM 480 CA ASP A 30 5.480 0.683 0.999 1.00 0.00 C ATOM 481 C ASP A 30 4.698 0.161 -0.201 1.00 0.00 C ATOM 482 O ASP A 30 4.879 0.630 -1.326 1.00 0.00 O ATOM 483 CB ASP A 30 5.227 2.183 1.166 1.00 0.00 C ATOM 484 CG ASP A 30 3.764 2.499 1.408 1.00 0.00 C ATOM 485 OD1 ASP A 30 2.905 1.863 0.762 1.00 0.00 O ATOM 486 OD2 ASP A 30 3.477 3.383 2.243 1.00 0.00 O ATOM 0 H ASP A 30 7.343 0.874 0.050 1.00 0.00 H new ATOM 0 HA ASP A 30 5.135 0.156 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.820 2.558 2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 30 5.566 2.708 0.273 1.00 0.00 H new ATOM 491 N HIS A 31 3.825 -0.810 0.047 1.00 0.00 N ATOM 492 CA HIS A 31 3.008 -1.393 -1.006 1.00 0.00 C ATOM 493 C HIS A 31 1.638 -0.725 -1.052 1.00 0.00 C ATOM 494 O HIS A 31 0.897 -0.745 -0.070 1.00 0.00 O ATOM 495 CB HIS A 31 2.846 -2.894 -0.770 1.00 0.00 C ATOM 496 CG HIS A 31 3.987 -3.713 -1.291 1.00 0.00 C ATOM 497 ND1 HIS A 31 5.282 -3.578 -0.833 1.00 0.00 N ATOM 498 CD2 HIS A 31 4.022 -4.684 -2.233 1.00 0.00 C ATOM 499 CE1 HIS A 31 6.063 -4.430 -1.473 1.00 0.00 C ATOM 500 NE2 HIS A 31 5.323 -5.113 -2.327 1.00 0.00 N ATOM 0 H HIS A 31 3.666 -1.209 0.972 1.00 0.00 H new ATOM 0 HA HIS A 31 3.507 -1.231 -1.962 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.739 -3.075 0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.924 -3.230 -1.244 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.183 -5.053 -2.804 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.126 -4.548 -1.323 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.663 -5.841 -2.955 1.00 0.00 H new ATOM 509 N LYS A 32 1.307 -0.131 -2.193 1.00 0.00 N ATOM 510 CA LYS A 32 0.029 0.542 -2.355 1.00 0.00 C ATOM 511 C LYS A 32 -0.462 0.439 -3.793 1.00 0.00 C ATOM 512 O LYS A 32 -0.222 -0.556 -4.480 1.00 0.00 O ATOM 513 CB LYS A 32 0.149 2.010 -1.949 1.00 0.00 C ATOM 514 CG LYS A 32 0.883 2.217 -0.636 1.00 0.00 C ATOM 515 CD LYS A 32 0.913 3.683 -0.238 1.00 0.00 C ATOM 516 CE LYS A 32 2.179 4.366 -0.727 1.00 0.00 C ATOM 517 NZ LYS A 32 2.557 5.518 0.138 1.00 0.00 N ATOM 0 H LYS A 32 1.907 -0.103 -3.017 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.697 0.051 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.669 2.555 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.850 2.440 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.398 1.636 0.148 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.903 1.843 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.041 4.191 -0.651 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.848 3.768 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.996 3.645 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.033 4.713 -1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.259 6.106 -0.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.712 6.088 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.964 5.165 1.028 1.00 0.00 H new ATOM 531 N CYS A 33 -1.157 1.476 -4.236 1.00 0.00 N ATOM 532 CA CYS A 33 -1.701 1.523 -5.579 1.00 0.00 C ATOM 533 C CYS A 33 -0.902 2.477 -6.459 1.00 0.00 C ATOM 534 O CYS A 33 -0.572 3.589 -6.047 1.00 0.00 O ATOM 535 CB CYS A 33 -3.157 1.968 -5.514 1.00 0.00 C ATOM 536 SG CYS A 33 -4.323 0.633 -5.110 1.00 0.00 S ATOM 0 H CYS A 33 -1.358 2.304 -3.675 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.638 0.528 -6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.252 2.757 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.436 2.402 -6.474 1.00 0.00 H new ATOM 541 N ILE A 34 -0.595 2.037 -7.674 1.00 0.00 N ATOM 542 CA ILE A 34 0.164 2.852 -8.611 1.00 0.00 C ATOM 543 C ILE A 34 -0.629 3.094 -9.890 1.00 0.00 C ATOM 544 O ILE A 34 -1.860 3.133 -9.871 1.00 0.00 O ATOM 545 CB ILE A 34 1.506 2.189 -8.969 1.00 0.00 C ATOM 546 CG1 ILE A 34 1.441 0.682 -8.712 1.00 0.00 C ATOM 547 CG2 ILE A 34 2.638 2.822 -8.172 1.00 0.00 C ATOM 548 CD1 ILE A 34 1.332 0.323 -7.245 1.00 0.00 C ATOM 0 H ILE A 34 -0.861 1.120 -8.032 1.00 0.00 H new ATOM 0 HA ILE A 34 0.359 3.806 -8.120 1.00 0.00 H new ATOM 0 HB ILE A 34 1.702 2.348 -10.029 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.585 0.267 -9.244 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.332 0.212 -9.128 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.581 2.343 -8.436 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.695 3.886 -8.402 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.450 2.691 -7.106 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.290 -0.761 -7.138 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.201 0.707 -6.711 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.426 0.764 -6.829 1.00 0.00 H new ATOM 560 N GLY A 35 0.082 3.254 -11.000 1.00 0.00 N ATOM 561 CA GLY A 35 -0.573 3.489 -12.273 1.00 0.00 C ATOM 562 C GLY A 35 0.327 3.185 -13.454 1.00 0.00 C ATOM 563 O GLY A 35 0.260 2.053 -13.977 1.00 0.00 O ATOM 564 OXT GLY A 35 1.100 4.080 -13.857 1.00 0.00 O ATOM 0 H GLY A 35 1.101 3.225 -11.041 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.470 2.873 -12.336 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.896 4.529 -12.325 1.00 0.00 H new TER 568 GLY A 35