USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 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 23 HIS HE2 : A 23 HIS NE2 : A 56 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 57 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 166:sc= -0.421 (180deg=-0.651) USER MOD Single : A 2 GLN : amide:sc= -1.58 K(o=-1.6,f=-3.2) USER MOD Single : A 5 ASN : amide:sc= 0.0125 X(o=0.012,f=0) USER MOD Single : A 8 ASN : amide:sc= -0.201 X(o=-0.2,f=-0.045) USER MOD Single : A 9 GLN : amide:sc= -0.0293 X(o=-0.029,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= -0.99 (180deg=-2.15) USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.774 (180deg=-1.6!) USER MOD Single : A 17 ASN : amide:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.713) USER MOD Single : A 27 ASN : amide:sc= -0.535 X(o=-0.54,f=-0.15) USER MOD Single : A 33 LYS NZ :NH3+ 169:sc=-0.00491 (180deg=-0.124) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0.391 (180deg=0.326) USER MOD Single : A 41 LYS NZ :NH3+ 174:sc= -1.11 (180deg=-1.21) USER MOD Single : A 45 GLN : amide:sc= -2.1 K(o=-2.1,f=-8!) USER MOD Single : A 46 MET CE :methyl 149:sc= -0.716! (180deg=-2.49!) USER MOD Single : A 47 LYS NZ :NH3+ 146:sc= 0.453 (180deg=0.0759) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.063) USER MOD Single : A 55 ASN :FLIP amide:sc=-0.000286 F(o=-0.53,f=-0.00029) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.998 -1.410 14.747 1.00 0.00 N ATOM 2 CA MET A 1 10.880 -2.474 15.260 1.00 0.00 C ATOM 3 C MET A 1 10.995 -3.589 14.232 1.00 0.00 C ATOM 4 O MET A 1 12.091 -3.951 13.803 1.00 0.00 O ATOM 5 CB MET A 1 10.381 -2.975 16.609 1.00 0.00 C ATOM 6 CG MET A 1 8.894 -3.227 16.576 1.00 0.00 C ATOM 7 SD MET A 1 8.382 -3.694 18.268 1.00 0.00 S ATOM 8 CE MET A 1 7.593 -5.277 17.926 1.00 0.00 C ATOM 0 H1 MET A 1 9.732 -0.774 15.526 1.00 0.00 H new ATOM 0 H2 MET A 1 10.498 -0.868 14.013 1.00 0.00 H new ATOM 0 H3 MET A 1 9.141 -1.836 14.339 1.00 0.00 H new ATOM 0 HA MET A 1 11.881 -2.074 15.423 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.903 -3.894 16.875 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.612 -2.241 17.381 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.361 -2.336 16.246 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.655 -4.022 15.869 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.220 -5.706 18.856 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.762 -5.128 17.236 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.319 -5.956 17.479 1.00 0.00 H new ATOM 20 N GLN A 2 9.842 -4.031 13.735 1.00 0.00 N ATOM 21 CA GLN A 2 9.803 -4.956 12.610 1.00 0.00 C ATOM 22 C GLN A 2 8.444 -4.898 11.921 1.00 0.00 C ATOM 23 O GLN A 2 8.328 -4.428 10.789 1.00 0.00 O ATOM 24 CB GLN A 2 10.155 -6.390 13.013 1.00 0.00 C ATOM 25 CG GLN A 2 11.258 -7.007 12.175 1.00 0.00 C ATOM 26 CD GLN A 2 12.580 -6.292 12.318 1.00 0.00 C ATOM 27 OE1 GLN A 2 12.840 -5.272 11.685 1.00 0.00 O ATOM 28 NE2 GLN A 2 13.453 -6.876 13.135 1.00 0.00 N ATOM 0 H GLN A 2 8.926 -3.763 14.094 1.00 0.00 H new ATOM 0 HA GLN A 2 10.570 -4.637 11.904 1.00 0.00 H new ATOM 0 HB2 GLN A 2 10.458 -6.399 14.060 1.00 0.00 H new ATOM 0 HB3 GLN A 2 9.262 -7.010 12.934 1.00 0.00 H new ATOM 0 HG2 GLN A 2 11.383 -8.051 12.462 1.00 0.00 H new ATOM 0 HG3 GLN A 2 10.958 -6.998 11.127 1.00 0.00 H new ATOM 0 HE21 GLN A 2 13.191 -7.723 13.640 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.384 -6.477 13.256 1.00 0.00 H new ATOM 37 N ARG A 3 7.470 -5.572 12.527 1.00 0.00 N ATOM 38 CA ARG A 3 6.183 -5.797 11.881 1.00 0.00 C ATOM 39 C ARG A 3 5.158 -6.293 12.896 1.00 0.00 C ATOM 40 O ARG A 3 5.513 -6.894 13.910 1.00 0.00 O ATOM 41 CB ARG A 3 6.298 -6.802 10.726 1.00 0.00 C ATOM 42 CG ARG A 3 5.168 -6.731 9.709 1.00 0.00 C ATOM 43 CD ARG A 3 5.012 -5.355 9.154 1.00 0.00 C ATOM 44 NE ARG A 3 4.184 -5.338 7.957 1.00 0.00 N ATOM 45 CZ ARG A 3 2.854 -5.438 7.985 1.00 0.00 C ATOM 46 NH1 ARG A 3 2.204 -5.759 9.100 1.00 0.00 N ATOM 47 NH2 ARG A 3 2.164 -5.265 6.857 1.00 0.00 N ATOM 0 H ARG A 3 7.549 -5.971 13.463 1.00 0.00 H new ATOM 0 HA ARG A 3 5.853 -4.843 11.469 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.244 -6.636 10.210 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.333 -7.809 11.141 1.00 0.00 H new ATOM 0 HG2 ARG A 3 5.365 -7.431 8.897 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.235 -7.042 10.179 1.00 0.00 H new ATOM 0 HD2 ARG A 3 4.568 -4.708 9.910 1.00 0.00 H new ATOM 0 HD3 ARG A 3 5.995 -4.945 8.920 1.00 0.00 H new ATOM 0 HE ARG A 3 4.644 -5.245 7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.723 -5.935 9.960 1.00 0.00 H new ATOM 0 HH12 ARG A 3 1.186 -5.829 9.095 1.00 0.00 H new ATOM 0 HH21 ARG A 3 2.654 -5.059 5.986 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.147 -5.339 6.865 1.00 0.00 H new ATOM 61 N GLY A 4 3.889 -6.225 12.502 1.00 0.00 N ATOM 62 CA GLY A 4 2.821 -6.862 13.262 1.00 0.00 C ATOM 63 C GLY A 4 3.037 -8.370 13.321 1.00 0.00 C ATOM 64 O GLY A 4 2.413 -9.068 14.122 1.00 0.00 O ATOM 0 H GLY A 4 3.577 -5.736 11.663 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.791 -6.453 14.272 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.858 -6.644 12.801 1.00 0.00 H new ATOM 68 N ASN A 5 3.767 -8.881 12.334 1.00 0.00 N ATOM 69 CA ASN A 5 3.882 -10.320 12.136 1.00 0.00 C ATOM 70 C ASN A 5 2.555 -10.897 11.656 1.00 0.00 C ATOM 71 O ASN A 5 1.752 -11.383 12.453 1.00 0.00 O ATOM 72 CB ASN A 5 4.456 -11.013 13.370 1.00 0.00 C ATOM 73 CG ASN A 5 4.893 -12.441 13.107 1.00 0.00 C ATOM 74 OD1 ASN A 5 6.089 -12.715 12.925 1.00 0.00 O ATOM 75 ND2 ASN A 5 3.929 -13.360 13.087 1.00 0.00 N ATOM 0 H ASN A 5 4.287 -8.319 11.660 1.00 0.00 H new ATOM 0 HA ASN A 5 4.604 -10.516 11.344 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.309 -10.441 13.736 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.707 -11.010 14.162 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.161 -14.339 12.916 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.959 -13.085 13.242 1.00 0.00 H new ATOM 82 N PHE A 6 2.439 -11.038 10.338 1.00 0.00 N ATOM 83 CA PHE A 6 1.341 -11.791 9.745 1.00 0.00 C ATOM 84 C PHE A 6 0.029 -11.029 9.906 1.00 0.00 C ATOM 85 O PHE A 6 -0.446 -10.819 11.023 1.00 0.00 O ATOM 86 CB PHE A 6 1.174 -13.212 10.340 1.00 0.00 C ATOM 87 CG PHE A 6 1.042 -14.265 9.277 1.00 0.00 C ATOM 88 CD1 PHE A 6 -0.131 -14.264 8.517 1.00 0.00 C ATOM 89 CD2 PHE A 6 2.003 -15.249 9.050 1.00 0.00 C ATOM 90 CE1 PHE A 6 -0.323 -15.187 7.502 1.00 0.00 C ATOM 91 CE2 PHE A 6 1.830 -16.190 8.030 1.00 0.00 C ATOM 92 CZ PHE A 6 0.673 -16.129 7.235 1.00 0.00 C ATOM 0 H PHE A 6 3.092 -10.641 9.662 1.00 0.00 H new ATOM 0 HA PHE A 6 1.593 -11.907 8.691 1.00 0.00 H new ATOM 0 HB2 PHE A 6 2.032 -13.442 10.971 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.292 -13.234 10.981 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.899 -13.533 8.724 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.889 -15.285 9.667 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.234 -15.178 6.923 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.575 -16.952 7.856 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.553 -16.816 6.411 1.00 0.00 H new ATOM 102 N ARG A 7 -0.651 -10.822 8.782 1.00 0.00 N ATOM 103 CA ARG A 7 -2.023 -10.329 8.800 1.00 0.00 C ATOM 104 C ARG A 7 -2.932 -11.323 9.517 1.00 0.00 C ATOM 105 O ARG A 7 -3.232 -12.396 8.992 1.00 0.00 O ATOM 106 CB ARG A 7 -2.551 -10.071 7.383 1.00 0.00 C ATOM 107 CG ARG A 7 -3.933 -9.437 7.328 1.00 0.00 C ATOM 108 CD ARG A 7 -4.585 -9.652 6.004 1.00 0.00 C ATOM 109 NE ARG A 7 -5.251 -8.452 5.519 1.00 0.00 N ATOM 110 CZ ARG A 7 -5.444 -8.196 4.223 1.00 0.00 C ATOM 111 NH1 ARG A 7 -5.216 -9.116 3.291 1.00 0.00 N ATOM 112 NH2 ARG A 7 -5.929 -7.008 3.860 1.00 0.00 N ATOM 0 H ARG A 7 -0.274 -10.988 7.849 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.024 -9.381 9.338 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.848 -9.424 6.860 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.578 -11.017 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.559 -9.859 8.115 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.851 -8.368 7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -3.835 -9.968 5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.311 -10.461 6.085 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.587 -7.774 6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.886 -10.043 3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.371 -8.895 2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.148 -6.308 4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.081 -6.799 2.873 1.00 0.00 H new ATOM 126 N ASN A 8 -3.175 -11.052 10.797 1.00 0.00 N ATOM 127 CA ASN A 8 -3.804 -12.030 11.676 1.00 0.00 C ATOM 128 C ASN A 8 -5.295 -11.742 11.810 1.00 0.00 C ATOM 129 O ASN A 8 -6.133 -12.607 11.555 1.00 0.00 O ATOM 130 CB ASN A 8 -3.065 -12.145 13.008 1.00 0.00 C ATOM 131 CG ASN A 8 -2.661 -13.566 13.349 1.00 0.00 C ATOM 132 OD1 ASN A 8 -1.515 -13.822 13.745 1.00 0.00 O ATOM 133 ND2 ASN A 8 -3.596 -14.502 13.182 1.00 0.00 N ATOM 0 H ASN A 8 -2.946 -10.165 11.246 1.00 0.00 H new ATOM 0 HA ASN A 8 -3.725 -13.020 11.226 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.173 -11.519 12.976 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.700 -11.755 13.803 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.381 -15.479 13.383 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.526 -14.241 12.854 1.00 0.00 H new ATOM 140 N GLN A 9 -5.611 -10.470 12.035 1.00 0.00 N ATOM 141 CA GLN A 9 -6.994 -10.013 12.004 1.00 0.00 C ATOM 142 C GLN A 9 -7.152 -8.864 11.013 1.00 0.00 C ATOM 143 O GLN A 9 -7.680 -9.046 9.915 1.00 0.00 O ATOM 144 CB GLN A 9 -7.524 -9.627 13.386 1.00 0.00 C ATOM 145 CG GLN A 9 -6.457 -9.114 14.333 1.00 0.00 C ATOM 146 CD GLN A 9 -6.889 -7.892 15.106 1.00 0.00 C ATOM 147 OE1 GLN A 9 -7.820 -7.923 15.907 1.00 0.00 O ATOM 148 NE2 GLN A 9 -6.240 -6.770 14.799 1.00 0.00 N ATOM 0 H GLN A 9 -4.929 -9.740 12.240 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.601 -10.854 11.669 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.291 -8.861 13.269 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.007 -10.495 13.835 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.191 -9.905 15.034 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.558 -8.877 13.764 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.472 -6.792 14.128 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.511 -5.889 15.235 1.00 0.00 H new ATOM 157 N ARG A 10 -6.898 -7.653 11.501 1.00 0.00 N ATOM 158 CA ARG A 10 -7.228 -6.446 10.754 1.00 0.00 C ATOM 159 C ARG A 10 -6.102 -5.424 10.873 1.00 0.00 C ATOM 160 O ARG A 10 -5.184 -5.586 11.678 1.00 0.00 O ATOM 161 CB ARG A 10 -8.547 -5.826 11.233 1.00 0.00 C ATOM 162 CG ARG A 10 -9.755 -6.163 10.371 1.00 0.00 C ATOM 163 CD ARG A 10 -10.898 -6.656 11.192 1.00 0.00 C ATOM 164 NE ARG A 10 -11.760 -7.560 10.445 1.00 0.00 N ATOM 165 CZ ARG A 10 -12.684 -7.141 9.578 1.00 0.00 C ATOM 166 NH1 ARG A 10 -12.749 -5.871 9.190 1.00 0.00 N ATOM 167 NH2 ARG A 10 -13.527 -8.027 9.047 1.00 0.00 N ATOM 0 H ARG A 10 -6.465 -7.483 12.409 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.349 -6.731 9.709 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.741 -6.159 12.253 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -8.433 -4.743 11.268 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.062 -5.278 9.813 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.479 -6.922 9.638 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -10.515 -7.168 12.075 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.483 -5.807 11.545 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.653 -8.564 10.591 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -12.083 -5.191 9.556 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -13.465 -5.577 8.526 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.461 -9.012 9.305 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.238 -7.720 8.383 1.00 0.00 H new ATOM 181 N LYS A 11 -6.067 -4.502 9.914 1.00 0.00 N ATOM 182 CA LYS A 11 -4.929 -3.606 9.759 1.00 0.00 C ATOM 183 C LYS A 11 -5.150 -2.669 8.575 1.00 0.00 C ATOM 184 O LYS A 11 -6.181 -2.735 7.904 1.00 0.00 O ATOM 185 CB LYS A 11 -3.624 -4.375 9.548 1.00 0.00 C ATOM 186 CG LYS A 11 -2.423 -3.771 10.277 1.00 0.00 C ATOM 187 CD LYS A 11 -1.120 -3.938 9.518 1.00 0.00 C ATOM 188 CE LYS A 11 0.092 -3.918 10.360 1.00 0.00 C ATOM 189 NZ LYS A 11 1.207 -3.221 9.705 1.00 0.00 N ATOM 0 H LYS A 11 -6.814 -4.358 9.234 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.846 -3.031 10.681 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.761 -5.403 9.884 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.406 -4.415 8.481 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.604 -2.710 10.446 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.328 -4.238 11.257 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.151 -4.881 8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.043 -3.143 8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.134 -3.430 11.308 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.390 -4.941 10.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.105 -3.522 10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.214 -3.453 8.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.093 -2.194 9.825 1.00 0.00 H new ATOM 203 N ILE A 12 -4.085 -1.968 8.196 1.00 0.00 N ATOM 204 CA ILE A 12 -4.063 -1.239 6.934 1.00 0.00 C ATOM 205 C ILE A 12 -4.219 -2.203 5.762 1.00 0.00 C ATOM 206 O ILE A 12 -3.385 -3.086 5.557 1.00 0.00 O ATOM 207 CB ILE A 12 -2.741 -0.389 6.821 1.00 0.00 C ATOM 208 CG1 ILE A 12 -2.923 0.691 5.723 1.00 0.00 C ATOM 209 CG2 ILE A 12 -1.490 -1.260 6.579 1.00 0.00 C ATOM 210 CD1 ILE A 12 -2.859 2.148 6.241 1.00 0.00 C ATOM 0 H ILE A 12 -3.228 -1.890 8.744 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.905 -0.547 6.904 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.565 0.102 7.778 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -2.152 0.554 4.965 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.884 0.535 5.233 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.610 -0.621 6.510 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.367 -1.958 7.407 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.608 -1.817 5.649 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -2.996 2.837 5.407 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.647 2.308 6.977 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.889 2.327 6.704 1.00 0.00 H new ATOM 222 N ILE A 13 -5.400 -2.170 5.150 1.00 0.00 N ATOM 223 CA ILE A 13 -5.790 -3.193 4.190 1.00 0.00 C ATOM 224 C ILE A 13 -4.834 -3.197 3.000 1.00 0.00 C ATOM 225 O ILE A 13 -4.671 -2.181 2.321 1.00 0.00 O ATOM 226 CB ILE A 13 -7.284 -2.974 3.738 1.00 0.00 C ATOM 227 CG1 ILE A 13 -7.716 -4.149 2.824 1.00 0.00 C ATOM 228 CG2 ILE A 13 -7.510 -1.601 3.070 1.00 0.00 C ATOM 229 CD1 ILE A 13 -7.201 -4.051 1.367 1.00 0.00 C ATOM 0 H ILE A 13 -6.101 -1.446 5.303 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.727 -4.172 4.665 1.00 0.00 H new ATOM 0 HB ILE A 13 -7.915 -2.965 4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.360 -5.082 3.260 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -8.805 -4.200 2.809 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -8.556 -1.506 2.779 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.255 -0.808 3.773 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.879 -1.519 2.185 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.550 -4.913 0.799 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.579 -3.137 0.908 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.111 -4.033 1.367 1.00 0.00 H new ATOM 241 N LYS A 14 -4.040 -4.260 2.910 1.00 0.00 N ATOM 242 CA LYS A 14 -2.886 -4.275 2.018 1.00 0.00 C ATOM 243 C LYS A 14 -2.673 -5.672 1.447 1.00 0.00 C ATOM 244 O LYS A 14 -3.391 -6.613 1.785 1.00 0.00 O ATOM 245 CB LYS A 14 -1.610 -3.829 2.736 1.00 0.00 C ATOM 246 CG LYS A 14 -1.347 -4.567 4.049 1.00 0.00 C ATOM 247 CD LYS A 14 -0.519 -5.825 3.871 1.00 0.00 C ATOM 248 CE LYS A 14 -0.702 -6.840 4.926 1.00 0.00 C ATOM 249 NZ LYS A 14 -2.094 -6.909 5.390 1.00 0.00 N ATOM 0 H LYS A 14 -4.174 -5.120 3.442 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.094 -3.572 1.211 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.760 -3.978 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.673 -2.760 2.938 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.834 -3.897 4.739 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.300 -4.829 4.508 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.766 -6.273 2.909 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.534 -5.547 3.832 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.398 -7.816 4.547 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.050 -6.608 5.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.273 -7.842 5.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.260 -6.168 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.736 -6.765 4.584 1.00 0.00 H new ATOM 263 N CYS A 15 -1.759 -5.763 0.486 1.00 0.00 N ATOM 264 CA CYS A 15 -1.669 -6.961 -0.356 1.00 0.00 C ATOM 265 C CYS A 15 -0.508 -7.832 0.108 1.00 0.00 C ATOM 266 O CYS A 15 0.664 -7.473 -0.057 1.00 0.00 O ATOM 267 CB CYS A 15 -1.543 -6.565 -1.823 1.00 0.00 C ATOM 268 SG CYS A 15 -1.722 -7.918 -3.005 1.00 0.00 S ATOM 0 H CYS A 15 -1.077 -5.036 0.269 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.582 -7.549 -0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.296 -5.809 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.569 -6.099 -1.974 1.00 0.00 H new ATOM 273 N PHE A 16 -0.834 -9.087 0.395 1.00 0.00 N ATOM 274 CA PHE A 16 0.159 -10.040 0.878 1.00 0.00 C ATOM 275 C PHE A 16 1.199 -10.323 -0.196 1.00 0.00 C ATOM 276 O PHE A 16 2.235 -10.939 0.080 1.00 0.00 O ATOM 277 CB PHE A 16 -0.487 -11.373 1.344 1.00 0.00 C ATOM 278 CG PHE A 16 0.504 -12.361 1.880 1.00 0.00 C ATOM 279 CD1 PHE A 16 1.064 -12.092 3.133 1.00 0.00 C ATOM 280 CD2 PHE A 16 0.829 -13.552 1.230 1.00 0.00 C ATOM 281 CE1 PHE A 16 2.007 -12.940 3.690 1.00 0.00 C ATOM 282 CE2 PHE A 16 1.781 -14.422 1.773 1.00 0.00 C ATOM 283 CZ PHE A 16 2.387 -14.092 2.997 1.00 0.00 C ATOM 0 H PHE A 16 -1.776 -9.468 0.302 1.00 0.00 H new ATOM 0 HA PHE A 16 0.643 -9.582 1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.228 -11.159 2.114 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.019 -11.822 0.506 1.00 0.00 H new ATOM 0 HD1 PHE A 16 0.756 -11.210 3.675 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.342 -13.805 0.300 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.444 -12.713 4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.046 -15.334 1.259 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.153 -14.734 3.406 1.00 0.00 H new ATOM 293 N ASN A 17 0.830 -10.072 -1.445 1.00 0.00 N ATOM 294 CA ASN A 17 1.529 -10.677 -2.584 1.00 0.00 C ATOM 295 C ASN A 17 2.612 -9.730 -3.087 1.00 0.00 C ATOM 296 O ASN A 17 3.715 -10.154 -3.430 1.00 0.00 O ATOM 297 CB ASN A 17 0.524 -11.101 -3.656 1.00 0.00 C ATOM 298 CG ASN A 17 1.145 -11.931 -4.762 1.00 0.00 C ATOM 299 OD1 ASN A 17 1.319 -13.154 -4.607 1.00 0.00 O ATOM 300 ND2 ASN A 17 1.791 -11.235 -5.710 1.00 0.00 N ATOM 0 H ASN A 17 0.056 -9.458 -1.700 1.00 0.00 H new ATOM 0 HA ASN A 17 2.039 -11.590 -2.277 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.277 -11.673 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.069 -10.211 -4.090 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.448 -11.707 -6.331 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.625 -10.234 -5.810 1.00 0.00 H new ATOM 307 N CYS A 18 2.179 -8.509 -3.411 1.00 0.00 N ATOM 308 CA CYS A 18 3.078 -7.516 -3.978 1.00 0.00 C ATOM 309 C CYS A 18 3.647 -6.615 -2.893 1.00 0.00 C ATOM 310 O CYS A 18 4.646 -5.925 -3.093 1.00 0.00 O ATOM 311 CB CYS A 18 2.409 -6.726 -5.098 1.00 0.00 C ATOM 312 SG CYS A 18 0.891 -5.870 -4.635 1.00 0.00 S ATOM 0 H CYS A 18 1.217 -8.191 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 18 3.918 -8.042 -4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.120 -5.992 -5.477 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.187 -7.408 -5.919 1.00 0.00 H new ATOM 317 N GLY A 19 2.931 -6.542 -1.773 1.00 0.00 N ATOM 318 CA GLY A 19 3.330 -5.686 -0.669 1.00 0.00 C ATOM 319 C GLY A 19 2.474 -4.424 -0.622 1.00 0.00 C ATOM 320 O GLY A 19 2.536 -3.658 0.344 1.00 0.00 O ATOM 0 H GLY A 19 2.072 -7.067 -1.610 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.235 -6.230 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.380 -5.414 -0.775 1.00 0.00 H new ATOM 324 N LYS A 20 1.871 -4.097 -1.758 1.00 0.00 N ATOM 325 CA LYS A 20 1.327 -2.755 -1.979 1.00 0.00 C ATOM 326 C LYS A 20 0.007 -2.591 -1.243 1.00 0.00 C ATOM 327 O LYS A 20 -0.876 -3.445 -1.317 1.00 0.00 O ATOM 328 CB LYS A 20 1.102 -2.511 -3.477 1.00 0.00 C ATOM 329 CG LYS A 20 2.370 -2.680 -4.317 1.00 0.00 C ATOM 330 CD LYS A 20 3.475 -1.718 -3.929 1.00 0.00 C ATOM 331 CE LYS A 20 4.803 -2.338 -3.762 1.00 0.00 C ATOM 332 NZ LYS A 20 5.892 -1.390 -4.031 1.00 0.00 N ATOM 0 H LYS A 20 1.744 -4.738 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 20 2.046 -2.030 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.340 -3.201 -3.840 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.713 -1.503 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.734 -3.702 -4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.123 -2.535 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.545 -0.941 -4.690 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.199 -1.226 -2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.899 -2.721 -2.746 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.891 -3.192 -4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.807 -1.867 -3.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.817 -1.043 -5.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.824 -0.587 -3.373 1.00 0.00 H new ATOM 346 N GLU A 21 -0.082 -1.521 -0.455 1.00 0.00 N ATOM 347 CA GLU A 21 -1.210 -1.341 0.451 1.00 0.00 C ATOM 348 C GLU A 21 -2.354 -0.627 -0.263 1.00 0.00 C ATOM 349 O GLU A 21 -2.202 0.507 -0.719 1.00 0.00 O ATOM 350 CB GLU A 21 -0.710 -0.532 1.653 1.00 0.00 C ATOM 351 CG GLU A 21 -0.136 0.763 1.575 1.00 0.00 C ATOM 352 CD GLU A 21 1.136 0.995 2.335 1.00 0.00 C ATOM 353 OE1 GLU A 21 2.250 0.777 1.889 1.00 0.00 O ATOM 354 OE2 GLU A 21 0.925 1.417 3.492 1.00 0.00 O ATOM 0 H GLU A 21 0.609 -0.771 -0.427 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.596 -2.303 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.560 -0.444 2.330 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.030 -1.159 2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.052 0.987 0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.876 1.482 1.926 1.00 0.00 H new ATOM 361 N GLY A 22 -3.398 -1.393 -0.571 1.00 0.00 N ATOM 362 CA GLY A 22 -4.448 -0.929 -1.468 1.00 0.00 C ATOM 363 C GLY A 22 -5.386 -2.073 -1.829 1.00 0.00 C ATOM 364 O GLY A 22 -6.548 -2.098 -1.427 1.00 0.00 O ATOM 0 H GLY A 22 -3.537 -2.337 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.011 -0.125 -0.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.004 -0.515 -2.374 1.00 0.00 H new ATOM 368 N HIS A 23 -4.930 -2.903 -2.768 1.00 0.00 N ATOM 369 CA HIS A 23 -5.704 -4.065 -3.185 1.00 0.00 C ATOM 370 C HIS A 23 -5.287 -5.294 -2.387 1.00 0.00 C ATOM 371 O HIS A 23 -4.427 -5.224 -1.511 1.00 0.00 O ATOM 372 CB HIS A 23 -5.592 -4.373 -4.699 1.00 0.00 C ATOM 373 CG HIS A 23 -4.182 -4.713 -5.111 1.00 0.00 C ATOM 374 ND1 HIS A 23 -3.183 -3.782 -5.240 1.00 0.00 N ATOM 375 CD2 HIS A 23 -3.559 -5.921 -5.074 1.00 0.00 C ATOM 376 CE1 HIS A 23 -2.023 -4.404 -5.383 1.00 0.00 C ATOM 377 NE2 HIS A 23 -2.211 -5.694 -5.184 1.00 0.00 N ATOM 0 H HIS A 23 -4.037 -2.791 -3.248 1.00 0.00 H new ATOM 0 HA HIS A 23 -6.747 -3.818 -2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -6.251 -5.204 -4.948 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -5.937 -3.511 -5.269 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -3.313 -2.770 -5.228 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.038 -6.884 -4.976 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.081 -3.934 -5.622 1.00 0.00 H new ATOM 385 N ILE A 24 -6.052 -6.372 -2.563 1.00 0.00 N ATOM 386 CA ILE A 24 -5.707 -7.643 -1.938 1.00 0.00 C ATOM 387 C ILE A 24 -5.038 -8.568 -2.949 1.00 0.00 C ATOM 388 O ILE A 24 -5.341 -8.530 -4.144 1.00 0.00 O ATOM 389 CB ILE A 24 -6.985 -8.302 -1.295 1.00 0.00 C ATOM 390 CG1 ILE A 24 -8.040 -8.554 -2.403 1.00 0.00 C ATOM 391 CG2 ILE A 24 -7.557 -7.476 -0.123 1.00 0.00 C ATOM 392 CD1 ILE A 24 -9.393 -9.100 -1.886 1.00 0.00 C ATOM 0 H ILE A 24 -6.903 -6.389 -3.126 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.992 -7.463 -1.135 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.696 -9.257 -0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -8.219 -7.620 -2.936 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.629 -9.260 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -8.436 -7.978 0.281 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.802 -7.381 0.658 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -7.837 -6.485 -0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.071 -9.247 -2.727 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.232 -10.051 -1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -9.830 -8.386 -1.188 1.00 0.00 H new ATOM 404 N ALA A 25 -4.347 -9.564 -2.423 1.00 0.00 N ATOM 405 CA ALA A 25 -3.772 -10.632 -3.235 1.00 0.00 C ATOM 406 C ALA A 25 -4.849 -11.362 -4.017 1.00 0.00 C ATOM 407 O ALA A 25 -4.601 -11.895 -5.102 1.00 0.00 O ATOM 408 CB ALA A 25 -3.042 -11.588 -2.276 1.00 0.00 C ATOM 0 H ALA A 25 -4.167 -9.659 -1.424 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.078 -10.223 -3.969 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -2.596 -12.404 -2.845 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.259 -11.045 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.753 -11.994 -1.556 1.00 0.00 H new ATOM 414 N LYS A 26 -6.098 -11.154 -3.596 1.00 0.00 N ATOM 415 CA LYS A 26 -7.230 -11.809 -4.236 1.00 0.00 C ATOM 416 C LYS A 26 -7.362 -11.356 -5.685 1.00 0.00 C ATOM 417 O LYS A 26 -7.673 -12.147 -6.574 1.00 0.00 O ATOM 418 CB LYS A 26 -8.543 -11.521 -3.503 1.00 0.00 C ATOM 419 CG LYS A 26 -9.649 -12.536 -3.793 1.00 0.00 C ATOM 420 CD LYS A 26 -10.423 -12.228 -5.060 1.00 0.00 C ATOM 421 CE LYS A 26 -11.751 -11.623 -4.842 1.00 0.00 C ATOM 422 NZ LYS A 26 -11.711 -10.157 -4.927 1.00 0.00 N ATOM 0 H LYS A 26 -6.346 -10.541 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.039 -12.881 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.352 -11.503 -2.430 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.893 -10.527 -3.782 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.209 -13.530 -3.876 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.340 -12.562 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.829 -11.554 -5.677 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.548 -13.151 -5.626 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.451 -12.010 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.127 -11.919 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.387 -9.751 -4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.752 -9.822 -4.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.966 -9.858 -5.890 1.00 0.00 H new ATOM 436 N ASN A 27 -7.347 -10.036 -5.867 1.00 0.00 N ATOM 437 CA ASN A 27 -7.452 -9.457 -7.199 1.00 0.00 C ATOM 438 C ASN A 27 -6.072 -9.104 -7.738 1.00 0.00 C ATOM 439 O ASN A 27 -5.914 -8.204 -8.560 1.00 0.00 O ATOM 440 CB ASN A 27 -8.454 -8.305 -7.234 1.00 0.00 C ATOM 441 CG ASN A 27 -9.016 -8.041 -8.619 1.00 0.00 C ATOM 442 OD1 ASN A 27 -8.986 -6.903 -9.109 1.00 0.00 O ATOM 443 ND2 ASN A 27 -9.472 -9.103 -9.283 1.00 0.00 N ATOM 0 H ASN A 27 -7.264 -9.354 -5.113 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.860 -10.203 -7.881 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.275 -8.526 -6.552 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.970 -7.400 -6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.816 -8.999 -10.237 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.477 -10.020 -8.837 1.00 0.00 H new ATOM 450 N CYS A 28 -5.079 -9.881 -7.312 1.00 0.00 N ATOM 451 CA CYS A 28 -3.688 -9.556 -7.613 1.00 0.00 C ATOM 452 C CYS A 28 -3.168 -10.480 -8.720 1.00 0.00 C ATOM 453 O CYS A 28 -2.841 -11.641 -8.447 1.00 0.00 O ATOM 454 CB CYS A 28 -2.835 -9.660 -6.348 1.00 0.00 C ATOM 455 SG CYS A 28 -1.167 -8.993 -6.498 1.00 0.00 S ATOM 0 H CYS A 28 -5.209 -10.731 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 28 -3.624 -8.528 -7.971 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.347 -9.139 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.766 -10.709 -6.059 1.00 0.00 H new ATOM 460 N ARG A 29 -2.743 -9.866 -9.824 1.00 0.00 N ATOM 461 CA ARG A 29 -1.707 -10.461 -10.681 1.00 0.00 C ATOM 462 C ARG A 29 -0.599 -9.437 -10.913 1.00 0.00 C ATOM 463 O ARG A 29 -0.473 -8.853 -11.996 1.00 0.00 O ATOM 464 CB ARG A 29 -2.283 -10.967 -11.996 1.00 0.00 C ATOM 465 CG ARG A 29 -1.585 -12.192 -12.578 1.00 0.00 C ATOM 466 CD ARG A 29 -0.231 -11.853 -13.101 1.00 0.00 C ATOM 467 NE ARG A 29 0.813 -12.090 -12.115 1.00 0.00 N ATOM 468 CZ ARG A 29 1.539 -13.210 -12.072 1.00 0.00 C ATOM 469 NH1 ARG A 29 1.221 -14.272 -12.806 1.00 0.00 N ATOM 470 NH2 ARG A 29 2.574 -13.283 -11.235 1.00 0.00 N ATOM 0 H ARG A 29 -3.094 -8.965 -10.148 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.289 -11.331 -10.174 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.336 -11.205 -11.846 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.239 -10.161 -12.728 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.498 -12.961 -11.810 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.192 -12.611 -13.381 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.028 -12.447 -13.992 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.212 -10.806 -13.404 1.00 0.00 H new ATOM 0 HE ARG A 29 0.999 -11.365 -11.423 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.407 -14.243 -13.419 1.00 0.00 H new ATOM 0 HH12 ARG A 29 1.791 -15.116 -12.756 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.803 -12.489 -10.637 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.137 -14.133 -11.192 1.00 0.00 H new ATOM 484 N ALA A 30 0.032 -9.031 -9.814 1.00 0.00 N ATOM 485 CA ALA A 30 0.770 -7.757 -9.786 1.00 0.00 C ATOM 486 C ALA A 30 1.972 -7.823 -10.714 1.00 0.00 C ATOM 487 O ALA A 30 2.715 -8.812 -10.691 1.00 0.00 O ATOM 488 CB ALA A 30 1.206 -7.513 -8.335 1.00 0.00 C ATOM 0 H ALA A 30 0.052 -9.553 -8.938 1.00 0.00 H new ATOM 0 HA ALA A 30 0.142 -6.936 -10.132 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.758 -6.575 -8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.326 -7.459 -7.695 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.845 -8.332 -8.004 1.00 0.00 H new ATOM 494 N PRO A 31 2.344 -6.683 -11.325 1.00 0.00 N ATOM 495 CA PRO A 31 3.749 -6.462 -11.689 1.00 0.00 C ATOM 496 C PRO A 31 4.490 -5.925 -10.466 1.00 0.00 C ATOM 497 O PRO A 31 4.075 -6.179 -9.328 1.00 0.00 O ATOM 498 CB PRO A 31 3.475 -5.552 -12.887 1.00 0.00 C ATOM 499 CG PRO A 31 2.236 -4.753 -12.484 1.00 0.00 C ATOM 500 CD PRO A 31 1.541 -5.466 -11.365 1.00 0.00 C ATOM 0 HA PRO A 31 4.417 -7.279 -11.961 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.322 -4.896 -13.089 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.297 -6.131 -13.793 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.521 -3.748 -12.171 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.565 -4.644 -13.336 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.575 -4.910 -10.428 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.491 -5.663 -11.581 1.00 0.00 H new ATOM 508 N ARG A 32 5.323 -4.912 -10.702 1.00 0.00 N ATOM 509 CA ARG A 32 5.718 -3.973 -9.656 1.00 0.00 C ATOM 510 C ARG A 32 5.561 -2.537 -10.165 1.00 0.00 C ATOM 511 O ARG A 32 6.222 -2.151 -11.135 1.00 0.00 O ATOM 512 CB ARG A 32 7.160 -4.203 -9.197 1.00 0.00 C ATOM 513 CG ARG A 32 7.656 -5.635 -9.335 1.00 0.00 C ATOM 514 CD ARG A 32 7.936 -5.989 -10.756 1.00 0.00 C ATOM 515 NE ARG A 32 9.246 -6.605 -10.919 1.00 0.00 N ATOM 516 CZ ARG A 32 9.971 -6.494 -12.034 1.00 0.00 C ATOM 517 NH1 ARG A 32 9.455 -5.990 -13.151 1.00 0.00 N ATOM 518 NH2 ARG A 32 11.222 -6.956 -12.046 1.00 0.00 N ATOM 0 H ARG A 32 5.739 -4.721 -11.614 1.00 0.00 H new ATOM 0 HA ARG A 32 5.066 -4.138 -8.798 1.00 0.00 H new ATOM 0 HB2 ARG A 32 7.817 -3.550 -9.771 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.246 -3.903 -8.152 1.00 0.00 H new ATOM 0 HG2 ARG A 32 8.562 -5.765 -8.743 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.910 -6.319 -8.930 1.00 0.00 H new ATOM 0 HD2 ARG A 32 7.167 -6.672 -11.117 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.879 -5.091 -11.371 1.00 0.00 H new ATOM 0 HE ARG A 32 9.627 -7.147 -10.144 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.484 -5.678 -13.169 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.030 -5.916 -13.990 1.00 0.00 H new ATOM 0 HH21 ARG A 32 11.614 -7.388 -11.209 1.00 0.00 H new ATOM 0 HH22 ARG A 32 11.787 -6.877 -12.892 1.00 0.00 H new ATOM 532 N LYS A 33 4.472 -1.899 -9.743 1.00 0.00 N ATOM 533 CA LYS A 33 3.951 -0.727 -10.443 1.00 0.00 C ATOM 534 C LYS A 33 3.947 0.488 -9.521 1.00 0.00 C ATOM 535 O LYS A 33 3.661 1.605 -9.979 1.00 0.00 O ATOM 536 CB LYS A 33 2.539 -0.968 -10.974 1.00 0.00 C ATOM 537 CG LYS A 33 2.489 -1.317 -12.464 1.00 0.00 C ATOM 538 CD LYS A 33 2.376 -0.096 -13.356 1.00 0.00 C ATOM 539 CE LYS A 33 2.525 -0.368 -14.798 1.00 0.00 C ATOM 540 NZ LYS A 33 1.660 -1.468 -15.244 1.00 0.00 N ATOM 0 H LYS A 33 3.934 -2.173 -8.921 1.00 0.00 H new ATOM 0 HA LYS A 33 4.609 -0.539 -11.292 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.081 -1.777 -10.406 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.938 -0.075 -10.799 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.387 -1.873 -12.731 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.640 -1.975 -12.649 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.406 0.372 -13.187 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.135 0.627 -13.057 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.286 0.533 -15.363 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.565 -0.614 -15.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.654 -1.505 -16.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.021 -2.368 -14.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.692 -1.311 -14.897 1.00 0.00 H new ATOM 554 N ARG A 34 3.807 0.215 -8.226 1.00 0.00 N ATOM 555 CA ARG A 34 3.598 1.245 -7.226 1.00 0.00 C ATOM 556 C ARG A 34 2.376 2.095 -7.542 1.00 0.00 C ATOM 557 O ARG A 34 1.558 1.737 -8.392 1.00 0.00 O ATOM 558 CB ARG A 34 4.836 2.095 -6.970 1.00 0.00 C ATOM 559 CG ARG A 34 5.103 3.253 -7.909 1.00 0.00 C ATOM 560 CD ARG A 34 6.427 3.146 -8.583 1.00 0.00 C ATOM 561 NE ARG A 34 6.307 2.730 -9.975 1.00 0.00 N ATOM 562 CZ ARG A 34 6.632 1.501 -10.391 1.00 0.00 C ATOM 563 NH1 ARG A 34 6.747 0.492 -9.530 1.00 0.00 N ATOM 564 NH2 ARG A 34 6.647 1.241 -11.699 1.00 0.00 N ATOM 0 H ARG A 34 3.836 -0.731 -7.845 1.00 0.00 H new ATOM 0 HA ARG A 34 3.401 0.723 -6.290 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.765 2.494 -5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.705 1.437 -6.994 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.317 3.294 -8.663 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.058 4.188 -7.350 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.935 4.109 -8.536 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.050 2.431 -8.045 1.00 0.00 H new ATOM 0 HE ARG A 34 5.961 3.403 -10.659 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.586 0.650 -8.535 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.996 -0.439 -9.865 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.413 1.975 -12.368 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.893 0.308 -12.031 1.00 0.00 H new ATOM 578 N GLY A 35 2.160 3.121 -6.722 1.00 0.00 N ATOM 579 CA GLY A 35 0.883 3.827 -6.707 1.00 0.00 C ATOM 580 C GLY A 35 1.108 5.330 -6.589 1.00 0.00 C ATOM 581 O GLY A 35 1.567 5.977 -7.531 1.00 0.00 O ATOM 0 H GLY A 35 2.850 3.480 -6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.328 3.606 -7.619 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.276 3.477 -5.872 1.00 0.00 H new ATOM 585 N CYS A 36 0.966 5.836 -5.366 1.00 0.00 N ATOM 586 CA CYS A 36 1.401 7.191 -5.048 1.00 0.00 C ATOM 587 C CYS A 36 2.908 7.323 -5.253 1.00 0.00 C ATOM 588 O CYS A 36 3.695 6.988 -4.365 1.00 0.00 O ATOM 589 CB CYS A 36 0.997 7.582 -3.627 1.00 0.00 C ATOM 590 SG CYS A 36 0.860 9.366 -3.358 1.00 0.00 S ATOM 0 H CYS A 36 0.554 5.329 -4.582 1.00 0.00 H new ATOM 0 HA CYS A 36 0.902 7.882 -5.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.040 7.116 -3.392 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.729 7.176 -2.929 1.00 0.00 H new ATOM 595 N TRP A 37 3.271 8.090 -6.279 1.00 0.00 N ATOM 596 CA TRP A 37 4.664 8.430 -6.522 1.00 0.00 C ATOM 597 C TRP A 37 4.975 9.821 -5.975 1.00 0.00 C ATOM 598 O TRP A 37 5.947 10.456 -6.389 1.00 0.00 O ATOM 599 CB TRP A 37 5.023 8.293 -8.002 1.00 0.00 C ATOM 600 CG TRP A 37 6.250 7.498 -8.279 1.00 0.00 C ATOM 601 CD1 TRP A 37 6.800 6.515 -7.502 1.00 0.00 C ATOM 602 CD2 TRP A 37 7.125 7.645 -9.410 1.00 0.00 C ATOM 603 NE1 TRP A 37 7.967 6.056 -8.067 1.00 0.00 N ATOM 604 CE2 TRP A 37 8.181 6.721 -9.241 1.00 0.00 C ATOM 605 CE3 TRP A 37 7.102 8.462 -10.534 1.00 0.00 C ATOM 606 CZ2 TRP A 37 9.214 6.603 -10.160 1.00 0.00 C ATOM 607 CZ3 TRP A 37 8.122 8.335 -11.455 1.00 0.00 C ATOM 608 CH2 TRP A 37 9.160 7.424 -11.276 1.00 0.00 C ATOM 0 H TRP A 37 2.617 8.486 -6.954 1.00 0.00 H new ATOM 0 HA TRP A 37 5.293 7.719 -5.986 1.00 0.00 H new ATOM 0 HB2 TRP A 37 4.184 7.832 -8.523 1.00 0.00 H new ATOM 0 HB3 TRP A 37 5.151 9.290 -8.423 1.00 0.00 H new ATOM 0 HD1 TRP A 37 6.378 6.151 -6.577 1.00 0.00 H new ATOM 0 HE1 TRP A 37 8.574 5.337 -7.674 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.307 9.177 -10.683 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 10.023 5.903 -10.013 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 8.115 8.958 -12.337 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.939 7.356 -12.021 1.00 0.00 H new ATOM 619 N LYS A 38 4.326 10.147 -4.860 1.00 0.00 N ATOM 620 CA LYS A 38 4.676 11.333 -4.090 1.00 0.00 C ATOM 621 C LYS A 38 5.330 10.940 -2.772 1.00 0.00 C ATOM 622 O LYS A 38 6.336 11.514 -2.361 1.00 0.00 O ATOM 623 CB LYS A 38 3.451 12.204 -3.800 1.00 0.00 C ATOM 624 CG LYS A 38 3.097 13.169 -4.932 1.00 0.00 C ATOM 625 CD LYS A 38 2.659 12.465 -6.202 1.00 0.00 C ATOM 626 CE LYS A 38 3.237 13.013 -7.443 1.00 0.00 C ATOM 627 NZ LYS A 38 4.254 12.124 -8.019 1.00 0.00 N ATOM 0 H LYS A 38 3.555 9.605 -4.471 1.00 0.00 H new ATOM 0 HA LYS A 38 5.377 11.910 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.595 11.558 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.631 12.777 -2.890 1.00 0.00 H new ATOM 0 HG2 LYS A 38 2.299 13.833 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.962 13.795 -5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.927 11.411 -6.127 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.572 12.514 -6.271 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.443 13.174 -8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.682 13.986 -7.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.681 12.579 -8.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.992 11.935 -7.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.810 11.228 -8.304 1.00 0.00 H new ATOM 641 N CYS A 39 4.841 9.839 -2.201 1.00 0.00 N ATOM 642 CA CYS A 39 5.327 9.386 -0.904 1.00 0.00 C ATOM 643 C CYS A 39 6.008 8.029 -1.031 1.00 0.00 C ATOM 644 O CYS A 39 6.906 7.694 -0.259 1.00 0.00 O ATOM 645 CB CYS A 39 4.208 9.367 0.134 1.00 0.00 C ATOM 646 SG CYS A 39 2.756 8.397 -0.332 1.00 0.00 S ATOM 0 H CYS A 39 4.116 9.252 -2.613 1.00 0.00 H new ATOM 0 HA CYS A 39 6.072 10.099 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.606 8.973 1.069 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.895 10.393 0.328 1.00 0.00 H new ATOM 651 N GLY A 40 5.390 7.162 -1.835 1.00 0.00 N ATOM 652 CA GLY A 40 5.916 5.820 -2.044 1.00 0.00 C ATOM 653 C GLY A 40 4.793 4.791 -1.995 1.00 0.00 C ATOM 654 O GLY A 40 4.980 3.634 -2.377 1.00 0.00 O ATOM 0 H GLY A 40 4.532 7.367 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.423 5.768 -3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 40 6.659 5.592 -1.280 1.00 0.00 H new ATOM 658 N LYS A 41 3.716 5.156 -1.306 1.00 0.00 N ATOM 659 CA LYS A 41 2.654 4.210 -0.989 1.00 0.00 C ATOM 660 C LYS A 41 1.862 3.856 -2.242 1.00 0.00 C ATOM 661 O LYS A 41 2.007 4.490 -3.287 1.00 0.00 O ATOM 662 CB LYS A 41 1.695 4.769 0.065 1.00 0.00 C ATOM 663 CG LYS A 41 1.104 3.707 0.991 1.00 0.00 C ATOM 664 CD LYS A 41 -0.408 3.777 1.093 1.00 0.00 C ATOM 665 CE LYS A 41 -0.930 3.903 2.466 1.00 0.00 C ATOM 666 NZ LYS A 41 -2.351 3.540 2.551 1.00 0.00 N ATOM 0 H LYS A 41 3.557 6.101 -0.957 1.00 0.00 H new ATOM 0 HA LYS A 41 3.131 3.316 -0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.223 5.508 0.667 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.881 5.291 -0.439 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.392 2.719 0.631 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.534 3.822 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.759 4.626 0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.831 2.880 0.640 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.352 3.264 3.133 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.797 4.928 2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.651 3.544 3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.918 4.228 2.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.491 2.590 2.151 1.00 0.00 H new ATOM 680 N GLU A 42 0.848 3.012 -2.046 1.00 0.00 N ATOM 681 CA GLU A 42 -0.027 2.615 -3.139 1.00 0.00 C ATOM 682 C GLU A 42 -1.479 2.580 -2.672 1.00 0.00 C ATOM 683 O GLU A 42 -2.271 1.753 -3.126 1.00 0.00 O ATOM 684 CB GLU A 42 0.435 1.232 -3.619 1.00 0.00 C ATOM 685 CG GLU A 42 1.675 0.974 -4.258 1.00 0.00 C ATOM 686 CD GLU A 42 2.921 1.346 -3.508 1.00 0.00 C ATOM 687 OE1 GLU A 42 3.174 0.962 -2.377 1.00 0.00 O ATOM 688 OE2 GLU A 42 3.541 2.280 -4.067 1.00 0.00 O ATOM 0 H GLU A 42 0.617 2.595 -1.144 1.00 0.00 H new ATOM 0 HA GLU A 42 0.028 3.332 -3.958 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.407 0.584 -2.743 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.336 0.877 -4.303 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.723 -0.091 -4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.682 1.505 -5.210 1.00 0.00 H new ATOM 695 N GLY A 43 -1.730 3.286 -1.571 1.00 0.00 N ATOM 696 CA GLY A 43 -3.030 3.246 -0.919 1.00 0.00 C ATOM 697 C GLY A 43 -3.913 4.384 -1.418 1.00 0.00 C ATOM 698 O GLY A 43 -5.125 4.388 -1.195 1.00 0.00 O ATOM 0 H GLY A 43 -1.048 3.892 -1.115 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -3.513 2.289 -1.117 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.904 3.322 0.161 1.00 0.00 H new ATOM 702 N HIS A 44 -3.264 5.440 -1.904 1.00 0.00 N ATOM 703 CA HIS A 44 -3.952 6.695 -2.179 1.00 0.00 C ATOM 704 C HIS A 44 -3.316 7.394 -3.381 1.00 0.00 C ATOM 705 O HIS A 44 -2.190 7.078 -3.769 1.00 0.00 O ATOM 706 CB HIS A 44 -3.963 7.673 -0.977 1.00 0.00 C ATOM 707 CG HIS A 44 -2.587 8.092 -0.558 1.00 0.00 C ATOM 708 ND1 HIS A 44 -1.964 7.665 0.587 1.00 0.00 N ATOM 709 CD2 HIS A 44 -1.670 8.835 -1.229 1.00 0.00 C ATOM 710 CE1 HIS A 44 -0.726 8.136 0.609 1.00 0.00 C ATOM 711 NE2 HIS A 44 -0.516 8.827 -0.489 1.00 0.00 N ATOM 0 H HIS A 44 -2.266 5.450 -2.114 1.00 0.00 H new ATOM 0 HA HIS A 44 -4.988 6.428 -2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.543 8.558 -1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.467 7.200 -0.134 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -2.386 7.078 1.307 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.822 9.339 -2.172 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -0.007 7.978 1.399 1.00 0.00 H new ATOM 719 N GLN A 45 -3.880 8.559 -3.700 1.00 0.00 N ATOM 720 CA GLN A 45 -3.276 9.466 -4.664 1.00 0.00 C ATOM 721 C GLN A 45 -2.888 10.774 -3.981 1.00 0.00 C ATOM 722 O GLN A 45 -3.115 10.960 -2.787 1.00 0.00 O ATOM 723 CB GLN A 45 -4.147 9.719 -5.892 1.00 0.00 C ATOM 724 CG GLN A 45 -5.616 9.397 -5.715 1.00 0.00 C ATOM 725 CD GLN A 45 -6.360 10.438 -4.914 1.00 0.00 C ATOM 726 OE1 GLN A 45 -6.416 11.612 -5.266 1.00 0.00 O ATOM 727 NE2 GLN A 45 -6.968 9.982 -3.821 1.00 0.00 N ATOM 0 H GLN A 45 -4.757 8.894 -3.301 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.378 8.975 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.052 10.767 -6.176 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.759 9.128 -6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.081 9.302 -6.696 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.713 8.430 -5.221 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.892 8.997 -3.569 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.509 10.618 -3.236 1.00 0.00 H new ATOM 736 N MET A 46 -2.551 11.770 -4.813 1.00 0.00 N ATOM 737 CA MET A 46 -2.015 13.020 -4.282 1.00 0.00 C ATOM 738 C MET A 46 -3.011 13.698 -3.353 1.00 0.00 C ATOM 739 O MET A 46 -2.638 14.217 -2.296 1.00 0.00 O ATOM 740 CB MET A 46 -1.535 13.939 -5.399 1.00 0.00 C ATOM 741 CG MET A 46 -2.446 13.946 -6.581 1.00 0.00 C ATOM 742 SD MET A 46 -3.850 15.074 -6.281 1.00 0.00 S ATOM 743 CE MET A 46 -2.955 16.590 -5.899 1.00 0.00 C ATOM 0 H MET A 46 -2.639 11.733 -5.829 1.00 0.00 H new ATOM 0 HA MET A 46 -1.139 12.781 -3.679 1.00 0.00 H new ATOM 0 HB2 MET A 46 -1.443 14.954 -5.012 1.00 0.00 H new ATOM 0 HB3 MET A 46 -0.540 13.627 -5.716 1.00 0.00 H new ATOM 0 HG2 MET A 46 -1.899 14.261 -7.470 1.00 0.00 H new ATOM 0 HG3 MET A 46 -2.813 12.938 -6.773 1.00 0.00 H new ATOM 0 HE1 MET A 46 -3.542 17.450 -6.220 1.00 0.00 H new ATOM 0 HE2 MET A 46 -2.782 16.650 -4.824 1.00 0.00 H new ATOM 0 HE3 MET A 46 -1.998 16.589 -6.421 1.00 0.00 H new ATOM 753 N LYS A 47 -4.291 13.381 -3.570 1.00 0.00 N ATOM 754 CA LYS A 47 -5.356 13.975 -2.773 1.00 0.00 C ATOM 755 C LYS A 47 -5.199 13.594 -1.305 1.00 0.00 C ATOM 756 O LYS A 47 -5.467 14.398 -0.411 1.00 0.00 O ATOM 757 CB LYS A 47 -6.739 13.535 -3.256 1.00 0.00 C ATOM 758 CG LYS A 47 -7.897 14.170 -2.484 1.00 0.00 C ATOM 759 CD LYS A 47 -8.366 13.327 -1.314 1.00 0.00 C ATOM 760 CE LYS A 47 -9.084 14.074 -0.264 1.00 0.00 C ATOM 761 NZ LYS A 47 -8.228 14.358 0.896 1.00 0.00 N ATOM 0 H LYS A 47 -4.607 12.724 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.276 15.056 -2.887 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -6.840 13.784 -4.312 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.813 12.451 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.588 15.149 -2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -8.733 14.333 -3.164 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.018 12.539 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.501 12.838 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.457 15.011 -0.677 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.953 13.500 0.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.490 15.278 1.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.355 13.614 1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.233 14.383 0.595 1.00 0.00 H new ATOM 775 N ASP A 48 -5.064 12.287 -1.077 1.00 0.00 N ATOM 776 CA ASP A 48 -4.974 11.761 0.277 1.00 0.00 C ATOM 777 C ASP A 48 -3.518 11.504 0.653 1.00 0.00 C ATOM 778 O ASP A 48 -3.229 10.794 1.617 1.00 0.00 O ATOM 779 CB ASP A 48 -5.893 10.557 0.477 1.00 0.00 C ATOM 780 CG ASP A 48 -5.946 10.076 1.914 1.00 0.00 C ATOM 781 OD1 ASP A 48 -6.385 10.890 2.755 1.00 0.00 O ATOM 782 OD2 ASP A 48 -5.590 8.926 2.212 1.00 0.00 O ATOM 0 H ASP A 48 -5.015 11.580 -1.811 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.342 12.513 0.975 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -6.900 10.819 0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.554 9.740 -0.160 1.00 0.00 H new ATOM 787 N CYS A 49 -2.639 12.324 0.077 1.00 0.00 N ATOM 788 CA CYS A 49 -1.218 12.248 0.387 1.00 0.00 C ATOM 789 C CYS A 49 -0.925 12.981 1.696 1.00 0.00 C ATOM 790 O CYS A 49 -1.363 14.117 1.887 1.00 0.00 O ATOM 791 CB CYS A 49 -0.375 12.795 -0.761 1.00 0.00 C ATOM 792 SG CYS A 49 1.287 12.093 -0.888 1.00 0.00 S ATOM 0 H CYS A 49 -2.887 13.043 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.946 11.200 0.515 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.902 12.614 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.289 13.876 -0.647 1.00 0.00 H new ATOM 797 N THR A 50 0.049 12.453 2.435 1.00 0.00 N ATOM 798 CA THR A 50 0.663 13.190 3.531 1.00 0.00 C ATOM 799 C THR A 50 1.946 13.874 3.065 1.00 0.00 C ATOM 800 O THR A 50 2.748 14.329 3.885 1.00 0.00 O ATOM 801 CB THR A 50 0.956 12.247 4.774 1.00 0.00 C ATOM 802 OG1 THR A 50 -0.245 11.482 5.030 1.00 0.00 O ATOM 803 CG2 THR A 50 1.497 12.985 5.998 1.00 0.00 C ATOM 0 H THR A 50 0.428 11.517 2.292 1.00 0.00 H new ATOM 0 HA THR A 50 -0.044 13.954 3.853 1.00 0.00 H new ATOM 0 HB THR A 50 1.774 11.568 4.533 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.097 10.886 5.794 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.672 12.273 6.804 1.00 0.00 H new ATOM 0 HG22 THR A 50 2.434 13.479 5.740 1.00 0.00 H new ATOM 0 HG23 THR A 50 0.772 13.731 6.323 1.00 0.00 H new ATOM 811 N GLU A 51 1.919 14.286 1.791 1.00 0.00 N ATOM 812 CA GLU A 51 3.018 15.056 1.226 1.00 0.00 C ATOM 813 C GLU A 51 3.185 16.376 1.975 1.00 0.00 C ATOM 814 O GLU A 51 2.403 16.698 2.870 1.00 0.00 O ATOM 815 CB GLU A 51 2.732 15.283 -0.260 1.00 0.00 C ATOM 816 CG GLU A 51 3.582 14.856 -1.318 1.00 0.00 C ATOM 817 CD GLU A 51 3.150 15.189 -2.714 1.00 0.00 C ATOM 818 OE1 GLU A 51 1.994 15.398 -3.041 1.00 0.00 O ATOM 819 OE2 GLU A 51 4.122 15.337 -3.487 1.00 0.00 O ATOM 0 H GLU A 51 1.154 14.098 1.143 1.00 0.00 H new ATOM 0 HA GLU A 51 3.956 14.511 1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.759 14.831 -0.453 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.613 16.359 -0.384 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.569 15.290 -1.156 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.694 13.774 -1.247 1.00 0.00 H new ATOM 826 N ARG A 52 4.006 17.250 1.392 1.00 0.00 N ATOM 827 CA ARG A 52 4.261 18.554 1.988 1.00 0.00 C ATOM 828 C ARG A 52 4.768 19.532 0.933 1.00 0.00 C ATOM 829 O ARG A 52 5.397 20.541 1.259 1.00 0.00 O ATOM 830 CB ARG A 52 5.271 18.463 3.140 1.00 0.00 C ATOM 831 CG ARG A 52 4.648 18.430 4.528 1.00 0.00 C ATOM 832 CD ARG A 52 5.679 18.253 5.591 1.00 0.00 C ATOM 833 NE ARG A 52 6.761 19.219 5.473 1.00 0.00 N ATOM 834 CZ ARG A 52 7.796 19.064 4.645 1.00 0.00 C ATOM 835 NH1 ARG A 52 7.992 17.929 3.981 1.00 0.00 N ATOM 836 NH2 ARG A 52 8.661 20.067 4.489 1.00 0.00 N ATOM 0 H ARG A 52 4.500 17.078 0.516 1.00 0.00 H new ATOM 0 HA ARG A 52 3.317 18.917 2.394 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.875 17.566 3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.948 19.315 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.100 19.356 4.703 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.925 17.616 4.583 1.00 0.00 H new ATOM 0 HD2 ARG A 52 5.210 18.353 6.570 1.00 0.00 H new ATOM 0 HD3 ARG A 52 6.087 17.244 5.535 1.00 0.00 H new ATOM 0 HE ARG A 52 6.727 20.057 6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 52 7.343 17.151 4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 52 8.791 17.836 3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 52 8.527 20.940 5.000 1.00 0.00 H new ATOM 0 HH22 ARG A 52 9.456 19.961 3.859 1.00 0.00 H new ATOM 850 N GLN A 53 4.272 19.356 -0.290 1.00 0.00 N ATOM 851 CA GLN A 53 4.469 20.344 -1.342 1.00 0.00 C ATOM 852 C GLN A 53 3.237 21.235 -1.471 1.00 0.00 C ATOM 853 O GLN A 53 2.140 20.859 -1.058 1.00 0.00 O ATOM 854 CB GLN A 53 4.832 19.710 -2.687 1.00 0.00 C ATOM 855 CG GLN A 53 6.308 19.396 -2.835 1.00 0.00 C ATOM 856 CD GLN A 53 6.770 18.281 -1.929 1.00 0.00 C ATOM 857 OE1 GLN A 53 7.641 18.450 -1.080 1.00 0.00 O ATOM 858 NE2 GLN A 53 6.134 17.123 -2.088 1.00 0.00 N ATOM 0 H GLN A 53 3.732 18.539 -0.574 1.00 0.00 H new ATOM 0 HA GLN A 53 5.321 20.958 -1.051 1.00 0.00 H new ATOM 0 HB2 GLN A 53 4.260 18.791 -2.811 1.00 0.00 H new ATOM 0 HB3 GLN A 53 4.531 20.384 -3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 53 6.513 19.124 -3.870 1.00 0.00 H new ATOM 0 HG3 GLN A 53 6.888 20.294 -2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 53 5.417 17.030 -2.807 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.364 16.329 -1.491 1.00 0.00 H new ATOM 867 N ALA A 54 3.479 22.488 -1.846 1.00 0.00 N ATOM 868 CA ALA A 54 2.442 23.512 -1.793 1.00 0.00 C ATOM 869 C ALA A 54 2.955 24.815 -2.398 1.00 0.00 C ATOM 870 O ALA A 54 3.826 25.475 -1.830 1.00 0.00 O ATOM 871 CB ALA A 54 1.979 23.720 -0.355 1.00 0.00 C ATOM 0 H ALA A 54 4.381 22.817 -2.189 1.00 0.00 H new ATOM 0 HA ALA A 54 1.586 23.180 -2.380 1.00 0.00 H new ATOM 0 HB1 ALA A 54 1.205 24.487 -0.329 1.00 0.00 H new ATOM 0 HB2 ALA A 54 1.577 22.786 0.037 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.824 24.036 0.257 1.00 0.00 H new ATOM 877 N ASN A 55 2.246 25.283 -3.422 1.00 0.00 N ATOM 878 CA ASN A 55 2.470 26.621 -3.955 1.00 0.00 C ATOM 879 C ASN A 55 1.185 27.167 -4.572 1.00 0.00 C ATOM 880 O ASN A 55 1.005 27.071 -5.795 1.00 0.00 O ATOM 881 CB ASN A 55 3.677 26.662 -4.888 1.00 0.00 C ATOM 882 CG ASN A 55 3.898 28.021 -5.525 1.00 0.00 C ATOM 883 OD1 ASN A 55 3.724 29.079 -4.734 1.00 0.00 O flip ATOM 884 ND2 ASN A 55 4.207 28.117 -6.722 1.00 0.00 N flip ATOM 885 OXT ASN A 55 0.432 27.877 -3.889 1.00 0.00 O ATOM 0 H ASN A 55 1.514 24.756 -3.897 1.00 0.00 H new ATOM 0 HA ASN A 55 2.728 27.293 -3.136 1.00 0.00 H new ATOM 0 HB2 ASN A 55 4.569 26.381 -4.329 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.546 25.918 -5.673 1.00 0.00 H new ATOM 0 HD21 ASN A 55 4.329 27.276 -7.286 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.339 29.037 -7.142 1.00 0.00 H new TER 892 ASN A 55 HETATM 893 ZN ZN A 56 -0.916 -7.226 -5.051 1.00 0.00 ZN HETATM 894 ZN ZN A 57 1.122 9.810 -1.116 1.00 0.00 ZN