USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 440 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 Set 1.1: A 24 ASN : amide:sc= -3.76! C(o=-6.3!,f=-14!) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.56 K(o=-6.3,f=-3.5!) USER MOD Single : A 1 ARG N :NH3+ 157:sc= 0.00657 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -4:sc= 1.28 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 67:sc= 0.863 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0528 USER MOD Single : A 35 TYR OH : rot 180:sc= -1.26! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -1.85 K(o=-1.8,f=-7.1!) USER MOD Single : A 44 ASN : amide:sc= -6.49! C(o=-6.5!,f=-16!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.944 USER MOD Single : A 52 MET CE :methyl -117:sc= -0.0494 (180deg=-0.161) USER MOD Single : A 54 THR OG1 : rot 110:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.182 -5.567 5.664 1.00 0.00 N ATOM 2 CA ARG A 1 12.853 -5.072 5.201 1.00 0.00 C ATOM 3 C ARG A 1 11.790 -6.157 5.392 1.00 0.00 C ATOM 4 O ARG A 1 12.061 -7.328 5.220 1.00 0.00 O ATOM 5 CB ARG A 1 13.039 -4.766 3.713 1.00 0.00 C ATOM 6 CG ARG A 1 13.104 -3.253 3.502 1.00 0.00 C ATOM 7 CD ARG A 1 12.977 -2.935 2.008 1.00 0.00 C ATOM 8 NE ARG A 1 13.874 -3.910 1.328 1.00 0.00 N ATOM 9 CZ ARG A 1 15.160 -3.885 1.552 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.738 -2.776 1.927 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.870 -4.969 1.397 1.00 0.00 N ATOM 0 H1 ARG A 1 14.936 -5.024 5.197 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.257 -5.448 6.695 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.280 -6.574 5.423 1.00 0.00 H new ATOM 0 HA ARG A 1 12.522 -4.197 5.760 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.953 -5.233 3.347 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.214 -5.188 3.139 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.304 -2.764 4.057 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.045 -2.862 3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.947 -3.043 1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.277 -1.909 1.796 1.00 0.00 H new ATOM 0 HE ARG A 1 13.483 -4.599 0.686 1.00 0.00 H new ATOM 0 HH11 ARG A 1 15.185 -1.927 2.045 1.00 0.00 H new ATOM 0 HH12 ARG A 1 16.743 -2.758 2.102 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.420 -5.835 1.101 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.875 -4.950 1.572 1.00 0.00 H new ATOM 27 N PRO A 2 10.608 -5.723 5.729 1.00 0.00 N ATOM 28 CA PRO A 2 9.478 -6.663 5.935 1.00 0.00 C ATOM 29 C PRO A 2 9.038 -7.264 4.606 1.00 0.00 C ATOM 30 O PRO A 2 9.252 -6.697 3.553 1.00 0.00 O ATOM 31 CB PRO A 2 8.376 -5.783 6.511 1.00 0.00 C ATOM 32 CG PRO A 2 8.710 -4.401 6.049 1.00 0.00 C ATOM 33 CD PRO A 2 10.210 -4.329 5.950 1.00 0.00 C ATOM 0 HA PRO A 2 9.735 -7.500 6.584 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.394 -6.093 6.153 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.351 -5.841 7.599 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.248 -4.193 5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.332 -3.657 6.750 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.527 -3.686 5.129 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.653 -3.925 6.860 1.00 0.00 H new ATOM 41 N ASP A 3 8.414 -8.405 4.647 1.00 0.00 N ATOM 42 CA ASP A 3 7.953 -9.034 3.384 1.00 0.00 C ATOM 43 C ASP A 3 6.658 -8.368 2.917 1.00 0.00 C ATOM 44 O ASP A 3 6.353 -8.347 1.741 1.00 0.00 O ATOM 45 CB ASP A 3 7.712 -10.502 3.735 1.00 0.00 C ATOM 46 CG ASP A 3 6.433 -10.628 4.566 1.00 0.00 C ATOM 47 OD1 ASP A 3 6.515 -10.450 5.771 1.00 0.00 O ATOM 48 OD2 ASP A 3 5.397 -10.900 3.985 1.00 0.00 O ATOM 0 H ASP A 3 8.204 -8.927 5.498 1.00 0.00 H new ATOM 0 HA ASP A 3 8.677 -8.929 2.576 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.626 -11.095 2.824 1.00 0.00 H new ATOM 0 HB3 ASP A 3 8.561 -10.897 4.293 1.00 0.00 H new ATOM 53 N PHE A 4 5.887 -7.824 3.824 1.00 0.00 N ATOM 54 CA PHE A 4 4.616 -7.168 3.395 1.00 0.00 C ATOM 55 C PHE A 4 4.918 -5.908 2.581 1.00 0.00 C ATOM 56 O PHE A 4 4.089 -5.429 1.835 1.00 0.00 O ATOM 57 CB PHE A 4 3.838 -6.847 4.675 1.00 0.00 C ATOM 58 CG PHE A 4 4.431 -5.652 5.388 1.00 0.00 C ATOM 59 CD1 PHE A 4 4.234 -4.354 4.892 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.163 -5.842 6.567 1.00 0.00 C ATOM 61 CE1 PHE A 4 4.769 -3.258 5.573 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.701 -4.742 7.244 1.00 0.00 C ATOM 63 CZ PHE A 4 5.501 -3.451 6.744 1.00 0.00 C ATOM 0 H PHE A 4 6.078 -7.805 4.826 1.00 0.00 H new ATOM 0 HA PHE A 4 4.025 -7.817 2.749 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.795 -6.647 4.430 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.849 -7.712 5.338 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.669 -4.203 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.312 -6.839 6.954 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.615 -2.259 5.192 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.269 -4.889 8.150 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.915 -2.601 7.266 1.00 0.00 H new ATOM 73 N CYS A 5 6.103 -5.379 2.701 1.00 0.00 N ATOM 74 CA CYS A 5 6.451 -4.164 1.913 1.00 0.00 C ATOM 75 C CYS A 5 6.835 -4.577 0.493 1.00 0.00 C ATOM 76 O CYS A 5 6.681 -3.825 -0.449 1.00 0.00 O ATOM 77 CB CYS A 5 7.650 -3.544 2.634 1.00 0.00 C ATOM 78 SG CYS A 5 7.066 -2.394 3.905 1.00 0.00 S ATOM 0 H CYS A 5 6.843 -5.733 3.308 1.00 0.00 H new ATOM 0 HA CYS A 5 5.622 -3.460 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.258 -4.326 3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.286 -3.020 1.920 1.00 0.00 H new ATOM 83 N LEU A 6 7.322 -5.777 0.334 1.00 0.00 N ATOM 84 CA LEU A 6 7.710 -6.251 -1.024 1.00 0.00 C ATOM 85 C LEU A 6 6.475 -6.761 -1.767 1.00 0.00 C ATOM 86 O LEU A 6 6.471 -6.889 -2.976 1.00 0.00 O ATOM 87 CB LEU A 6 8.699 -7.393 -0.783 1.00 0.00 C ATOM 88 CG LEU A 6 9.730 -6.969 0.263 1.00 0.00 C ATOM 89 CD1 LEU A 6 10.779 -8.071 0.426 1.00 0.00 C ATOM 90 CD2 LEU A 6 10.417 -5.680 -0.192 1.00 0.00 C ATOM 0 H LEU A 6 7.468 -6.450 1.086 1.00 0.00 H new ATOM 0 HA LEU A 6 8.149 -5.459 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.167 -8.282 -0.444 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.199 -7.657 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 6 9.229 -6.800 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.513 -7.767 1.172 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.293 -8.991 0.749 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.279 -8.241 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.152 -5.377 0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.916 -5.851 -1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.672 -4.892 -0.308 1.00 0.00 H new ATOM 102 N GLU A 7 5.424 -7.052 -1.051 1.00 0.00 N ATOM 103 CA GLU A 7 4.185 -7.552 -1.712 1.00 0.00 C ATOM 104 C GLU A 7 3.469 -6.399 -2.421 1.00 0.00 C ATOM 105 O GLU A 7 3.687 -5.245 -2.107 1.00 0.00 O ATOM 106 CB GLU A 7 3.326 -8.102 -0.573 1.00 0.00 C ATOM 107 CG GLU A 7 3.413 -9.630 -0.558 1.00 0.00 C ATOM 108 CD GLU A 7 4.010 -10.094 0.773 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.258 -10.223 1.725 1.00 0.00 O ATOM 110 OE2 GLU A 7 5.209 -10.312 0.817 1.00 0.00 O ATOM 0 H GLU A 7 5.369 -6.965 -0.036 1.00 0.00 H new ATOM 0 HA GLU A 7 4.391 -8.311 -2.467 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.667 -7.699 0.381 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.290 -7.788 -0.700 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.422 -10.063 -0.695 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.030 -9.978 -1.387 1.00 0.00 H new ATOM 117 N PRO A 8 2.634 -6.755 -3.358 1.00 0.00 N ATOM 118 CA PRO A 8 1.873 -5.738 -4.125 1.00 0.00 C ATOM 119 C PRO A 8 0.766 -5.134 -3.259 1.00 0.00 C ATOM 120 O PRO A 8 0.507 -5.598 -2.165 1.00 0.00 O ATOM 121 CB PRO A 8 1.283 -6.533 -5.286 1.00 0.00 C ATOM 122 CG PRO A 8 1.216 -7.946 -4.798 1.00 0.00 C ATOM 123 CD PRO A 8 2.321 -8.122 -3.787 1.00 0.00 C ATOM 0 HA PRO A 8 2.489 -4.902 -4.457 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.294 -6.162 -5.555 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.907 -6.453 -6.176 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.245 -8.151 -4.347 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.337 -8.645 -5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.999 -8.739 -2.948 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.190 -8.611 -4.227 1.00 0.00 H new ATOM 131 N PRO A 9 0.143 -4.114 -3.784 1.00 0.00 N ATOM 132 CA PRO A 9 -0.954 -3.432 -3.055 1.00 0.00 C ATOM 133 C PRO A 9 -2.199 -4.322 -3.022 1.00 0.00 C ATOM 134 O PRO A 9 -2.289 -5.302 -3.734 1.00 0.00 O ATOM 135 CB PRO A 9 -1.198 -2.170 -3.876 1.00 0.00 C ATOM 136 CG PRO A 9 -0.707 -2.496 -5.250 1.00 0.00 C ATOM 137 CD PRO A 9 0.397 -3.509 -5.096 1.00 0.00 C ATOM 0 HA PRO A 9 -0.713 -3.212 -2.015 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.256 -1.906 -3.888 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.662 -1.318 -3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.515 -2.896 -5.863 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.341 -1.600 -5.751 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.369 -4.254 -5.891 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.379 -3.038 -5.135 1.00 0.00 H new ATOM 145 N TYR A 10 -3.156 -3.998 -2.195 1.00 0.00 N ATOM 146 CA TYR A 10 -4.386 -4.841 -2.120 1.00 0.00 C ATOM 147 C TYR A 10 -5.635 -4.013 -2.399 1.00 0.00 C ATOM 148 O TYR A 10 -6.218 -3.423 -1.510 1.00 0.00 O ATOM 149 CB TYR A 10 -4.413 -5.384 -0.692 1.00 0.00 C ATOM 150 CG TYR A 10 -5.134 -6.708 -0.687 1.00 0.00 C ATOM 151 CD1 TYR A 10 -4.564 -7.816 -1.325 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.378 -6.825 -0.059 1.00 0.00 C ATOM 153 CE1 TYR A 10 -5.238 -9.042 -1.331 1.00 0.00 C ATOM 154 CE2 TYR A 10 -7.054 -8.051 -0.067 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.483 -9.160 -0.703 1.00 0.00 C ATOM 156 OH TYR A 10 -7.150 -10.368 -0.713 1.00 0.00 O ATOM 0 H TYR A 10 -3.141 -3.191 -1.571 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.372 -5.638 -2.863 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.397 -5.506 -0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.915 -4.679 -0.030 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.605 -7.724 -1.812 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.817 -5.969 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.797 -9.898 -1.821 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.015 -8.141 0.417 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.999 -10.277 -0.232 1.00 0.00 H new ATOM 166 N THR A 11 -6.070 -3.997 -3.625 1.00 0.00 N ATOM 167 CA THR A 11 -7.303 -3.246 -3.967 1.00 0.00 C ATOM 168 C THR A 11 -8.477 -3.896 -3.241 1.00 0.00 C ATOM 169 O THR A 11 -9.506 -3.289 -3.024 1.00 0.00 O ATOM 170 CB THR A 11 -7.450 -3.380 -5.487 1.00 0.00 C ATOM 171 OG1 THR A 11 -6.661 -2.387 -6.123 1.00 0.00 O ATOM 172 CG2 THR A 11 -8.916 -3.196 -5.889 1.00 0.00 C ATOM 0 H THR A 11 -5.622 -4.474 -4.407 1.00 0.00 H new ATOM 0 HA THR A 11 -7.268 -2.197 -3.674 1.00 0.00 H new ATOM 0 HB THR A 11 -7.116 -4.371 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.252 -1.810 -5.445 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.012 -3.293 -6.970 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.525 -3.957 -5.401 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.256 -2.207 -5.582 1.00 0.00 H new ATOM 180 N GLY A 12 -8.324 -5.140 -2.876 1.00 0.00 N ATOM 181 CA GLY A 12 -9.426 -5.851 -2.168 1.00 0.00 C ATOM 182 C GLY A 12 -10.693 -5.803 -3.024 1.00 0.00 C ATOM 183 O GLY A 12 -10.770 -5.049 -3.974 1.00 0.00 O ATOM 0 H GLY A 12 -7.483 -5.695 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.142 -6.886 -1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.610 -5.386 -1.199 1.00 0.00 H new ATOM 187 N PRO A 13 -11.647 -6.616 -2.659 1.00 0.00 N ATOM 188 CA PRO A 13 -12.926 -6.666 -3.406 1.00 0.00 C ATOM 189 C PRO A 13 -13.748 -5.406 -3.110 1.00 0.00 C ATOM 190 O PRO A 13 -13.539 -4.372 -3.713 1.00 0.00 O ATOM 191 CB PRO A 13 -13.606 -7.921 -2.866 1.00 0.00 C ATOM 192 CG PRO A 13 -13.025 -8.118 -1.501 1.00 0.00 C ATOM 193 CD PRO A 13 -11.627 -7.552 -1.530 1.00 0.00 C ATOM 0 HA PRO A 13 -12.804 -6.700 -4.489 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -14.688 -7.795 -2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.412 -8.782 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.630 -7.613 -0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.007 -9.176 -1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.382 -7.046 -0.596 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.882 -8.335 -1.674 1.00 0.00 H new ATOM 201 N CYS A 14 -14.668 -5.477 -2.181 1.00 0.00 N ATOM 202 CA CYS A 14 -15.492 -4.278 -1.841 1.00 0.00 C ATOM 203 C CYS A 14 -15.841 -3.490 -3.108 1.00 0.00 C ATOM 204 O CYS A 14 -15.777 -4.001 -4.209 1.00 0.00 O ATOM 205 CB CYS A 14 -14.605 -3.447 -0.913 1.00 0.00 C ATOM 206 SG CYS A 14 -14.853 -3.987 0.796 1.00 0.00 S ATOM 0 H CYS A 14 -14.884 -6.316 -1.642 1.00 0.00 H new ATOM 0 HA CYS A 14 -16.439 -4.545 -1.372 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.558 -3.561 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.848 -2.389 -1.011 1.00 0.00 H new ATOM 211 N LYS A 15 -16.210 -2.246 -2.963 1.00 0.00 N ATOM 212 CA LYS A 15 -16.559 -1.431 -4.161 1.00 0.00 C ATOM 213 C LYS A 15 -16.218 0.041 -3.914 1.00 0.00 C ATOM 214 O LYS A 15 -16.970 0.929 -4.264 1.00 0.00 O ATOM 215 CB LYS A 15 -18.066 -1.613 -4.338 1.00 0.00 C ATOM 216 CG LYS A 15 -18.343 -2.293 -5.679 1.00 0.00 C ATOM 217 CD LYS A 15 -18.781 -1.244 -6.701 1.00 0.00 C ATOM 218 CE LYS A 15 -20.278 -0.977 -6.546 1.00 0.00 C ATOM 219 NZ LYS A 15 -20.801 -0.920 -7.939 1.00 0.00 N ATOM 0 H LYS A 15 -16.285 -1.760 -2.069 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.006 -1.740 -5.048 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -18.469 -2.214 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.567 -0.646 -4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.448 -2.807 -6.030 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -19.120 -3.049 -5.562 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -18.219 -0.322 -6.555 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -18.565 -1.592 -7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -20.763 -1.767 -5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -20.460 -0.042 -6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -21.825 -0.739 -7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -20.325 -0.154 -8.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -20.619 -1.826 -8.416 1.00 0.00 H new ATOM 233 N ALA A 16 -15.087 0.305 -3.318 1.00 0.00 N ATOM 234 CA ALA A 16 -14.696 1.721 -3.051 1.00 0.00 C ATOM 235 C ALA A 16 -13.441 2.083 -3.850 1.00 0.00 C ATOM 236 O ALA A 16 -12.614 1.240 -4.141 1.00 0.00 O ATOM 237 CB ALA A 16 -14.411 1.776 -1.549 1.00 0.00 C ATOM 0 H ALA A 16 -14.417 -0.397 -3.004 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.473 2.427 -3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -14.116 2.788 -1.271 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.309 1.496 -0.998 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.605 1.084 -1.306 1.00 0.00 H new ATOM 243 N ARG A 17 -13.292 3.328 -4.208 1.00 0.00 N ATOM 244 CA ARG A 17 -12.090 3.740 -4.989 1.00 0.00 C ATOM 245 C ARG A 17 -11.294 4.794 -4.214 1.00 0.00 C ATOM 246 O ARG A 17 -11.433 5.980 -4.439 1.00 0.00 O ATOM 247 CB ARG A 17 -12.643 4.330 -6.287 1.00 0.00 C ATOM 248 CG ARG A 17 -12.693 3.241 -7.362 1.00 0.00 C ATOM 249 CD ARG A 17 -14.103 3.175 -7.956 1.00 0.00 C ATOM 250 NE ARG A 17 -13.900 3.224 -9.430 1.00 0.00 N ATOM 251 CZ ARG A 17 -14.425 4.193 -10.128 1.00 0.00 C ATOM 252 NH1 ARG A 17 -15.543 4.744 -9.742 1.00 0.00 N ATOM 253 NH2 ARG A 17 -13.831 4.613 -11.211 1.00 0.00 N ATOM 0 H ARG A 17 -13.949 4.078 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.413 2.907 -5.178 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.641 4.736 -6.119 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -12.015 5.156 -6.620 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.966 3.455 -8.146 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.423 2.277 -6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -14.615 2.260 -7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -14.716 4.009 -7.614 1.00 0.00 H new ATOM 0 HE ARG A 17 -13.351 2.500 -9.894 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.007 4.417 -8.894 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.953 5.502 -10.288 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.956 4.184 -11.512 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -14.242 5.371 -11.757 1.00 0.00 H new ATOM 267 N ILE A 18 -10.459 4.371 -3.305 1.00 0.00 N ATOM 268 CA ILE A 18 -9.652 5.348 -2.517 1.00 0.00 C ATOM 269 C ILE A 18 -8.193 5.321 -2.983 1.00 0.00 C ATOM 270 O ILE A 18 -7.738 4.361 -3.571 1.00 0.00 O ATOM 271 CB ILE A 18 -9.764 4.874 -1.068 1.00 0.00 C ATOM 272 CG1 ILE A 18 -11.230 4.904 -0.632 1.00 0.00 C ATOM 273 CG2 ILE A 18 -8.948 5.797 -0.160 1.00 0.00 C ATOM 274 CD1 ILE A 18 -11.599 3.564 0.007 1.00 0.00 C ATOM 0 H ILE A 18 -10.300 3.391 -3.073 1.00 0.00 H new ATOM 0 HA ILE A 18 -10.005 6.372 -2.638 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.380 3.857 -0.992 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.393 5.715 0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.872 5.099 -1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -9.030 5.457 0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.902 5.778 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.330 6.815 -0.238 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.643 3.585 0.318 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.452 2.763 -0.717 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.965 3.389 0.876 1.00 0.00 H new ATOM 286 N ILE A 19 -7.455 6.367 -2.722 1.00 0.00 N ATOM 287 CA ILE A 19 -6.027 6.400 -3.151 1.00 0.00 C ATOM 288 C ILE A 19 -5.113 6.057 -1.972 1.00 0.00 C ATOM 289 O ILE A 19 -4.672 6.925 -1.244 1.00 0.00 O ATOM 290 CB ILE A 19 -5.786 7.837 -3.614 1.00 0.00 C ATOM 291 CG1 ILE A 19 -6.787 8.189 -4.716 1.00 0.00 C ATOM 292 CG2 ILE A 19 -4.362 7.965 -4.161 1.00 0.00 C ATOM 293 CD1 ILE A 19 -6.790 7.085 -5.774 1.00 0.00 C ATOM 0 H ILE A 19 -7.779 7.200 -2.230 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.816 5.677 -3.938 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.914 8.517 -2.772 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.785 8.304 -4.292 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.522 9.143 -5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.190 8.989 -4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.647 7.711 -3.378 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.234 7.286 -5.004 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.503 7.336 -6.559 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.793 6.992 -6.205 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.076 6.140 -5.313 1.00 0.00 H new ATOM 305 N ARG A 20 -4.823 4.799 -1.778 1.00 0.00 N ATOM 306 CA ARG A 20 -3.936 4.406 -0.645 1.00 0.00 C ATOM 307 C ARG A 20 -2.475 4.368 -1.101 1.00 0.00 C ATOM 308 O ARG A 20 -2.175 4.531 -2.265 1.00 0.00 O ATOM 309 CB ARG A 20 -4.404 3.011 -0.232 1.00 0.00 C ATOM 310 CG ARG A 20 -5.576 3.133 0.743 1.00 0.00 C ATOM 311 CD ARG A 20 -5.129 3.901 1.991 1.00 0.00 C ATOM 312 NE ARG A 20 -6.107 5.016 2.126 1.00 0.00 N ATOM 313 CZ ARG A 20 -5.683 6.243 2.268 1.00 0.00 C ATOM 314 NH1 ARG A 20 -5.321 6.935 1.222 1.00 0.00 N ATOM 315 NH2 ARG A 20 -5.625 6.779 3.456 1.00 0.00 N ATOM 0 H ARG A 20 -5.161 4.028 -2.354 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.992 5.114 0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.707 2.442 -1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.585 2.464 0.235 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.408 3.650 0.264 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.934 2.142 1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -5.136 3.260 2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -4.113 4.278 1.880 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.108 4.821 2.108 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.369 6.517 0.293 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.990 7.893 1.334 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.911 6.240 4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -5.294 7.737 3.568 1.00 0.00 H new ATOM 329 N TYR A 21 -1.564 4.158 -0.190 1.00 0.00 N ATOM 330 CA TYR A 21 -0.124 4.122 -0.575 1.00 0.00 C ATOM 331 C TYR A 21 0.477 2.737 -0.336 1.00 0.00 C ATOM 332 O TYR A 21 0.078 2.017 0.556 1.00 0.00 O ATOM 333 CB TYR A 21 0.555 5.140 0.341 1.00 0.00 C ATOM 334 CG TYR A 21 0.394 6.526 -0.226 1.00 0.00 C ATOM 335 CD1 TYR A 21 1.283 6.993 -1.201 1.00 0.00 C ATOM 336 CD2 TYR A 21 -0.641 7.346 0.230 1.00 0.00 C ATOM 337 CE1 TYR A 21 1.134 8.285 -1.722 1.00 0.00 C ATOM 338 CE2 TYR A 21 -0.792 8.638 -0.289 1.00 0.00 C ATOM 339 CZ TYR A 21 0.096 9.107 -1.265 1.00 0.00 C ATOM 340 OH TYR A 21 -0.053 10.381 -1.777 1.00 0.00 O ATOM 0 H TYR A 21 -1.754 4.010 0.801 1.00 0.00 H new ATOM 0 HA TYR A 21 0.010 4.347 -1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.119 5.093 1.339 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.613 4.900 0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.083 6.358 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.325 6.983 0.983 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.819 8.647 -2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.592 9.272 0.063 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.822 10.816 -1.353 1.00 0.00 H new ATOM 350 N PHE A 22 1.456 2.376 -1.117 1.00 0.00 N ATOM 351 CA PHE A 22 2.116 1.054 -0.930 1.00 0.00 C ATOM 352 C PHE A 22 3.553 1.124 -1.446 1.00 0.00 C ATOM 353 O PHE A 22 3.884 1.932 -2.289 1.00 0.00 O ATOM 354 CB PHE A 22 1.275 0.051 -1.726 1.00 0.00 C ATOM 355 CG PHE A 22 1.690 0.030 -3.182 1.00 0.00 C ATOM 356 CD1 PHE A 22 1.107 0.921 -4.092 1.00 0.00 C ATOM 357 CD2 PHE A 22 2.652 -0.889 -3.621 1.00 0.00 C ATOM 358 CE1 PHE A 22 1.487 0.892 -5.440 1.00 0.00 C ATOM 359 CE2 PHE A 22 3.032 -0.916 -4.968 1.00 0.00 C ATOM 360 CZ PHE A 22 2.449 -0.025 -5.878 1.00 0.00 C ATOM 0 H PHE A 22 1.829 2.942 -1.880 1.00 0.00 H new ATOM 0 HA PHE A 22 2.171 0.757 0.117 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.388 -0.945 -1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.220 0.313 -1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.365 1.630 -3.755 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.101 -1.577 -2.920 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.037 1.578 -6.142 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.775 -1.624 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.742 -0.046 -6.917 1.00 0.00 H new ATOM 370 N TYR A 23 4.407 0.293 -0.935 1.00 0.00 N ATOM 371 CA TYR A 23 5.834 0.322 -1.380 1.00 0.00 C ATOM 372 C TYR A 23 6.020 -0.524 -2.643 1.00 0.00 C ATOM 373 O TYR A 23 5.834 -1.725 -2.629 1.00 0.00 O ATOM 374 CB TYR A 23 6.623 -0.270 -0.211 1.00 0.00 C ATOM 375 CG TYR A 23 8.095 -0.289 -0.551 1.00 0.00 C ATOM 376 CD1 TYR A 23 8.793 0.916 -0.713 1.00 0.00 C ATOM 377 CD2 TYR A 23 8.763 -1.510 -0.708 1.00 0.00 C ATOM 378 CE1 TYR A 23 10.157 0.898 -1.032 1.00 0.00 C ATOM 379 CE2 TYR A 23 10.128 -1.528 -1.026 1.00 0.00 C ATOM 380 CZ TYR A 23 10.824 -0.324 -1.189 1.00 0.00 C ATOM 381 OH TYR A 23 12.168 -0.340 -1.504 1.00 0.00 O ATOM 0 H TYR A 23 4.186 -0.408 -0.228 1.00 0.00 H new ATOM 0 HA TYR A 23 6.167 1.329 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.455 0.320 0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.275 -1.281 0.001 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.279 1.858 -0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.226 -2.439 -0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.695 1.826 -1.157 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.643 -2.470 -1.145 1.00 0.00 H new ATOM 0 HH TYR A 23 12.684 0.024 -0.754 1.00 0.00 H new ATOM 391 N ASN A 24 6.396 0.088 -3.733 1.00 0.00 N ATOM 392 CA ASN A 24 6.601 -0.685 -4.991 1.00 0.00 C ATOM 393 C ASN A 24 8.043 -1.184 -5.069 1.00 0.00 C ATOM 394 O ASN A 24 8.925 -0.487 -5.530 1.00 0.00 O ATOM 395 CB ASN A 24 6.325 0.307 -6.121 1.00 0.00 C ATOM 396 CG ASN A 24 6.438 -0.408 -7.469 1.00 0.00 C ATOM 397 OD1 ASN A 24 6.801 -1.565 -7.527 1.00 0.00 O ATOM 398 ND2 ASN A 24 6.139 0.237 -8.562 1.00 0.00 N ATOM 0 H ASN A 24 6.570 1.090 -3.807 1.00 0.00 H new ATOM 0 HA ASN A 24 5.951 -1.558 -5.047 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.329 0.736 -6.007 1.00 0.00 H new ATOM 0 HB3 ASN A 24 7.035 1.133 -6.075 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.210 -0.231 -9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.834 1.209 -8.513 1.00 0.00 H new ATOM 405 N ALA A 25 8.295 -2.385 -4.625 1.00 0.00 N ATOM 406 CA ALA A 25 9.685 -2.913 -4.683 1.00 0.00 C ATOM 407 C ALA A 25 10.253 -2.720 -6.090 1.00 0.00 C ATOM 408 O ALA A 25 11.452 -2.692 -6.288 1.00 0.00 O ATOM 409 CB ALA A 25 9.566 -4.400 -4.344 1.00 0.00 C ATOM 0 H ALA A 25 7.602 -3.019 -4.227 1.00 0.00 H new ATOM 0 HA ALA A 25 10.355 -2.399 -3.993 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.555 -4.859 -4.367 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.137 -4.513 -3.348 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.922 -4.889 -5.075 1.00 0.00 H new ATOM 415 N LYS A 26 9.401 -2.574 -7.068 1.00 0.00 N ATOM 416 CA LYS A 26 9.893 -2.369 -8.458 1.00 0.00 C ATOM 417 C LYS A 26 10.278 -0.903 -8.662 1.00 0.00 C ATOM 418 O LYS A 26 11.062 -0.571 -9.529 1.00 0.00 O ATOM 419 CB LYS A 26 8.715 -2.744 -9.355 1.00 0.00 C ATOM 420 CG LYS A 26 9.058 -4.009 -10.145 1.00 0.00 C ATOM 421 CD LYS A 26 8.204 -4.064 -11.412 1.00 0.00 C ATOM 422 CE LYS A 26 6.960 -4.917 -11.154 1.00 0.00 C ATOM 423 NZ LYS A 26 7.336 -6.287 -11.599 1.00 0.00 N ATOM 0 H LYS A 26 8.386 -2.588 -6.964 1.00 0.00 H new ATOM 0 HA LYS A 26 10.777 -2.967 -8.680 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.823 -2.910 -8.751 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.490 -1.925 -10.039 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.116 -4.012 -10.406 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.878 -4.893 -9.533 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.912 -3.057 -11.710 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.782 -4.485 -12.235 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.685 -4.906 -10.099 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.101 -4.542 -11.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.533 -6.932 -11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.586 -6.268 -12.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.152 -6.620 -11.046 1.00 0.00 H new ATOM 437 N ALA A 27 9.732 -0.019 -7.869 1.00 0.00 N ATOM 438 CA ALA A 27 10.072 1.424 -8.021 1.00 0.00 C ATOM 439 C ALA A 27 11.155 1.822 -7.014 1.00 0.00 C ATOM 440 O ALA A 27 11.929 2.729 -7.247 1.00 0.00 O ATOM 441 CB ALA A 27 8.771 2.171 -7.728 1.00 0.00 C ATOM 0 H ALA A 27 9.068 -0.234 -7.125 1.00 0.00 H new ATOM 0 HA ALA A 27 10.460 1.653 -9.013 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.939 3.244 -7.820 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.006 1.861 -8.440 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.439 1.941 -6.715 1.00 0.00 H new ATOM 447 N GLY A 28 11.215 1.152 -5.896 1.00 0.00 N ATOM 448 CA GLY A 28 12.247 1.493 -4.877 1.00 0.00 C ATOM 449 C GLY A 28 11.645 2.441 -3.839 1.00 0.00 C ATOM 450 O GLY A 28 12.237 2.710 -2.812 1.00 0.00 O ATOM 0 H GLY A 28 10.594 0.383 -5.644 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.607 0.586 -4.391 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.107 1.961 -5.357 1.00 0.00 H new ATOM 454 N LEU A 29 10.469 2.948 -4.095 1.00 0.00 N ATOM 455 CA LEU A 29 9.827 3.873 -3.127 1.00 0.00 C ATOM 456 C LEU A 29 8.361 3.475 -2.934 1.00 0.00 C ATOM 457 O LEU A 29 8.016 2.311 -2.978 1.00 0.00 O ATOM 458 CB LEU A 29 9.941 5.254 -3.775 1.00 0.00 C ATOM 459 CG LEU A 29 9.271 5.229 -5.149 1.00 0.00 C ATOM 460 CD1 LEU A 29 8.159 6.276 -5.198 1.00 0.00 C ATOM 461 CD2 LEU A 29 10.310 5.539 -6.230 1.00 0.00 C ATOM 0 H LEU A 29 9.926 2.758 -4.937 1.00 0.00 H new ATOM 0 HA LEU A 29 10.294 3.852 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.468 6.005 -3.142 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.989 5.535 -3.875 1.00 0.00 H new ATOM 0 HG LEU A 29 8.846 4.241 -5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.683 6.256 -6.179 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.417 6.055 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.582 7.265 -5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.832 5.521 -7.210 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.737 6.526 -6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 29 11.102 4.791 -6.199 1.00 0.00 H new ATOM 473 N CYS A 30 7.498 4.427 -2.722 1.00 0.00 N ATOM 474 CA CYS A 30 6.058 4.096 -2.524 1.00 0.00 C ATOM 475 C CYS A 30 5.206 4.688 -3.647 1.00 0.00 C ATOM 476 O CYS A 30 5.564 5.671 -4.265 1.00 0.00 O ATOM 477 CB CYS A 30 5.680 4.734 -1.186 1.00 0.00 C ATOM 478 SG CYS A 30 6.394 3.771 0.169 1.00 0.00 S ATOM 0 H CYS A 30 7.726 5.420 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 30 5.888 3.019 -2.532 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.043 5.761 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.595 4.775 -1.085 1.00 0.00 H new ATOM 483 N GLN A 31 4.073 4.097 -3.906 1.00 0.00 N ATOM 484 CA GLN A 31 3.179 4.620 -4.977 1.00 0.00 C ATOM 485 C GLN A 31 1.722 4.489 -4.534 1.00 0.00 C ATOM 486 O GLN A 31 1.386 3.658 -3.714 1.00 0.00 O ATOM 487 CB GLN A 31 3.454 3.741 -6.198 1.00 0.00 C ATOM 488 CG GLN A 31 4.803 4.122 -6.809 1.00 0.00 C ATOM 489 CD GLN A 31 4.783 3.833 -8.311 1.00 0.00 C ATOM 490 OE1 GLN A 31 3.786 4.051 -8.970 1.00 0.00 O ATOM 491 NE2 GLN A 31 5.852 3.351 -8.886 1.00 0.00 N ATOM 0 H GLN A 31 3.726 3.270 -3.420 1.00 0.00 H new ATOM 0 HA GLN A 31 3.359 5.672 -5.196 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.458 2.690 -5.909 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.661 3.866 -6.935 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.008 5.178 -6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.603 3.558 -6.330 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.690 3.168 -8.334 1.00 0.00 H new ATOM 0 HE22 GLN A 31 5.849 3.158 -9.888 1.00 0.00 H new ATOM 500 N THR A 32 0.855 5.303 -5.062 1.00 0.00 N ATOM 501 CA THR A 32 -0.576 5.218 -4.662 1.00 0.00 C ATOM 502 C THR A 32 -1.286 4.131 -5.469 1.00 0.00 C ATOM 503 O THR A 32 -0.992 3.911 -6.627 1.00 0.00 O ATOM 504 CB THR A 32 -1.159 6.597 -4.973 1.00 0.00 C ATOM 505 OG1 THR A 32 -0.773 6.988 -6.283 1.00 0.00 O ATOM 506 CG2 THR A 32 -0.635 7.615 -3.958 1.00 0.00 C ATOM 0 H THR A 32 1.073 6.022 -5.752 1.00 0.00 H new ATOM 0 HA THR A 32 -0.698 4.957 -3.611 1.00 0.00 H new ATOM 0 HB THR A 32 -2.246 6.555 -4.912 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.147 7.871 -6.484 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.051 8.598 -4.180 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.933 7.314 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.453 7.660 -4.016 1.00 0.00 H new ATOM 514 N PHE A 33 -2.216 3.446 -4.862 1.00 0.00 N ATOM 515 CA PHE A 33 -2.948 2.368 -5.592 1.00 0.00 C ATOM 516 C PHE A 33 -4.430 2.375 -5.206 1.00 0.00 C ATOM 517 O PHE A 33 -4.822 2.969 -4.222 1.00 0.00 O ATOM 518 CB PHE A 33 -2.274 1.058 -5.163 1.00 0.00 C ATOM 519 CG PHE A 33 -2.765 0.630 -3.794 1.00 0.00 C ATOM 520 CD1 PHE A 33 -2.146 1.122 -2.635 1.00 0.00 C ATOM 521 CD2 PHE A 33 -3.837 -0.265 -3.685 1.00 0.00 C ATOM 522 CE1 PHE A 33 -2.600 0.721 -1.375 1.00 0.00 C ATOM 523 CE2 PHE A 33 -4.289 -0.668 -2.422 1.00 0.00 C ATOM 524 CZ PHE A 33 -3.671 -0.175 -1.267 1.00 0.00 C ATOM 0 H PHE A 33 -2.502 3.585 -3.893 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.907 2.503 -6.673 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.487 0.277 -5.893 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.192 1.189 -5.143 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.318 1.811 -2.716 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.315 -0.645 -4.576 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.124 1.103 -0.484 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.115 -1.359 -2.339 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.020 -0.485 -0.293 1.00 0.00 H new ATOM 534 N VAL A 34 -5.254 1.719 -5.975 1.00 0.00 N ATOM 535 CA VAL A 34 -6.709 1.687 -5.648 1.00 0.00 C ATOM 536 C VAL A 34 -6.942 0.754 -4.460 1.00 0.00 C ATOM 537 O VAL A 34 -6.533 -0.388 -4.470 1.00 0.00 O ATOM 538 CB VAL A 34 -7.395 1.148 -6.905 1.00 0.00 C ATOM 539 CG1 VAL A 34 -8.914 1.246 -6.740 1.00 0.00 C ATOM 540 CG2 VAL A 34 -6.961 1.977 -8.116 1.00 0.00 C ATOM 0 H VAL A 34 -4.985 1.205 -6.814 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.099 2.667 -5.374 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.112 0.106 -7.055 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.403 0.862 -7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.225 0.658 -5.876 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.197 2.288 -6.590 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.449 1.594 -9.013 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.245 3.018 -7.965 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.880 1.909 -8.234 1.00 0.00 H new ATOM 550 N TYR A 35 -7.578 1.237 -3.428 1.00 0.00 N ATOM 551 CA TYR A 35 -7.812 0.379 -2.228 1.00 0.00 C ATOM 552 C TYR A 35 -9.285 -0.053 -2.157 1.00 0.00 C ATOM 553 O TYR A 35 -10.171 0.666 -2.577 1.00 0.00 O ATOM 554 CB TYR A 35 -7.447 1.282 -1.048 1.00 0.00 C ATOM 555 CG TYR A 35 -7.722 0.570 0.254 1.00 0.00 C ATOM 556 CD1 TYR A 35 -7.537 -0.814 0.351 1.00 0.00 C ATOM 557 CD2 TYR A 35 -8.155 1.297 1.368 1.00 0.00 C ATOM 558 CE1 TYR A 35 -7.785 -1.470 1.563 1.00 0.00 C ATOM 559 CE2 TYR A 35 -8.404 0.643 2.579 1.00 0.00 C ATOM 560 CZ TYR A 35 -8.219 -0.740 2.677 1.00 0.00 C ATOM 561 OH TYR A 35 -8.465 -1.385 3.873 1.00 0.00 O ATOM 0 H TYR A 35 -7.946 2.186 -3.362 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.226 -0.540 -2.243 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.394 1.560 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -8.023 2.206 -1.095 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.203 -1.376 -0.509 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.297 2.365 1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.642 -2.538 1.639 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.739 1.206 3.438 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.758 -0.732 4.543 1.00 0.00 H new ATOM 571 N GLY A 36 -9.552 -1.226 -1.642 1.00 0.00 N ATOM 572 CA GLY A 36 -10.964 -1.706 -1.559 1.00 0.00 C ATOM 573 C GLY A 36 -11.586 -1.294 -0.224 1.00 0.00 C ATOM 574 O GLY A 36 -12.756 -1.519 0.016 1.00 0.00 O ATOM 0 H GLY A 36 -8.853 -1.872 -1.275 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.545 -1.291 -2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.993 -2.791 -1.663 1.00 0.00 H new ATOM 578 N ALA A 37 -10.820 -0.690 0.648 1.00 0.00 N ATOM 579 CA ALA A 37 -11.375 -0.260 1.971 1.00 0.00 C ATOM 580 C ALA A 37 -11.615 -1.471 2.882 1.00 0.00 C ATOM 581 O ALA A 37 -12.152 -1.340 3.965 1.00 0.00 O ATOM 582 CB ALA A 37 -12.701 0.436 1.652 1.00 0.00 C ATOM 0 H ALA A 37 -9.834 -0.475 0.503 1.00 0.00 H new ATOM 0 HA ALA A 37 -10.685 0.398 2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -13.164 0.778 2.577 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -12.516 1.291 1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -13.368 -0.265 1.150 1.00 0.00 H new ATOM 588 N CYS A 38 -11.224 -2.646 2.465 1.00 0.00 N ATOM 589 CA CYS A 38 -11.441 -3.844 3.333 1.00 0.00 C ATOM 590 C CYS A 38 -10.467 -4.969 2.964 1.00 0.00 C ATOM 591 O CYS A 38 -9.852 -4.956 1.917 1.00 0.00 O ATOM 592 CB CYS A 38 -12.882 -4.274 3.069 1.00 0.00 C ATOM 593 SG CYS A 38 -13.065 -4.756 1.335 1.00 0.00 S ATOM 0 H CYS A 38 -10.768 -2.829 1.571 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.268 -3.617 4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -13.148 -5.108 3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -13.564 -3.457 3.304 1.00 0.00 H new ATOM 598 N ARG A 39 -10.324 -5.943 3.826 1.00 0.00 N ATOM 599 CA ARG A 39 -9.392 -7.073 3.540 1.00 0.00 C ATOM 600 C ARG A 39 -8.017 -6.538 3.132 1.00 0.00 C ATOM 601 O ARG A 39 -7.336 -7.113 2.308 1.00 0.00 O ATOM 602 CB ARG A 39 -10.034 -7.842 2.384 1.00 0.00 C ATOM 603 CG ARG A 39 -9.698 -9.330 2.515 1.00 0.00 C ATOM 604 CD ARG A 39 -10.614 -10.145 1.598 1.00 0.00 C ATOM 605 NE ARG A 39 -11.054 -11.303 2.425 1.00 0.00 N ATOM 606 CZ ARG A 39 -10.182 -12.190 2.822 1.00 0.00 C ATOM 607 NH1 ARG A 39 -9.197 -12.534 2.036 1.00 0.00 N ATOM 608 NH2 ARG A 39 -10.297 -12.734 4.003 1.00 0.00 N ATOM 0 H ARG A 39 -10.815 -6.004 4.718 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.239 -7.708 4.413 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.115 -7.700 2.394 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.670 -7.458 1.431 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -8.655 -9.502 2.250 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.822 -9.652 3.549 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.466 -9.553 1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.085 -10.476 0.704 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.036 -11.403 2.681 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -9.109 -12.110 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.516 -13.227 2.346 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.068 -12.466 4.615 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.616 -13.427 4.314 1.00 0.00 H new ATOM 622 N ALA A 40 -7.606 -5.441 3.704 1.00 0.00 N ATOM 623 CA ALA A 40 -6.277 -4.865 3.347 1.00 0.00 C ATOM 624 C ALA A 40 -5.163 -5.524 4.165 1.00 0.00 C ATOM 625 O ALA A 40 -5.409 -6.178 5.159 1.00 0.00 O ATOM 626 CB ALA A 40 -6.387 -3.381 3.696 1.00 0.00 C ATOM 0 H ALA A 40 -8.132 -4.917 4.404 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.031 -5.027 2.298 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.447 -2.882 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.192 -2.929 3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.601 -3.272 4.759 1.00 0.00 H new ATOM 632 N LYS A 41 -3.937 -5.349 3.753 1.00 0.00 N ATOM 633 CA LYS A 41 -2.797 -5.954 4.500 1.00 0.00 C ATOM 634 C LYS A 41 -1.834 -4.852 4.950 1.00 0.00 C ATOM 635 O LYS A 41 -2.195 -3.694 5.019 1.00 0.00 O ATOM 636 CB LYS A 41 -2.115 -6.887 3.497 1.00 0.00 C ATOM 637 CG LYS A 41 -3.173 -7.734 2.785 1.00 0.00 C ATOM 638 CD LYS A 41 -2.507 -8.570 1.692 1.00 0.00 C ATOM 639 CE LYS A 41 -2.531 -10.046 2.094 1.00 0.00 C ATOM 640 NZ LYS A 41 -1.238 -10.599 1.600 1.00 0.00 N ATOM 0 H LYS A 41 -3.675 -4.811 2.927 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.118 -6.489 5.394 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.550 -6.305 2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.403 -7.533 4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.675 -8.385 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.937 -7.090 2.350 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.028 -8.431 0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.479 -8.240 1.542 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.622 -10.160 3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.379 -10.564 1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.179 -11.610 1.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.182 -10.482 0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.449 -10.091 2.049 1.00 0.00 H new ATOM 654 N ARG A 42 -0.608 -5.193 5.250 1.00 0.00 N ATOM 655 CA ARG A 42 0.360 -4.144 5.685 1.00 0.00 C ATOM 656 C ARG A 42 0.859 -3.360 4.464 1.00 0.00 C ATOM 657 O ARG A 42 1.522 -2.349 4.590 1.00 0.00 O ATOM 658 CB ARG A 42 1.512 -4.898 6.357 1.00 0.00 C ATOM 659 CG ARG A 42 0.950 -5.904 7.366 1.00 0.00 C ATOM 660 CD ARG A 42 2.101 -6.641 8.055 1.00 0.00 C ATOM 661 NE ARG A 42 2.064 -8.020 7.492 1.00 0.00 N ATOM 662 CZ ARG A 42 2.283 -9.047 8.266 1.00 0.00 C ATOM 663 NH1 ARG A 42 3.502 -9.350 8.619 1.00 0.00 N ATOM 664 NH2 ARG A 42 1.282 -9.772 8.689 1.00 0.00 N ATOM 0 H ARG A 42 -0.238 -6.143 5.213 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.091 -3.424 6.368 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.108 -5.416 5.606 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.175 -4.195 6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.340 -5.388 8.108 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.300 -6.617 6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.057 -6.157 7.853 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.971 -6.652 9.137 1.00 0.00 H new ATOM 0 HE ARG A 42 1.867 -8.161 6.501 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.284 -8.784 8.290 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.673 -10.153 9.224 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.329 -9.535 8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.454 -10.575 9.294 1.00 0.00 H new ATOM 678 N ASN A 43 0.532 -3.816 3.283 1.00 0.00 N ATOM 679 CA ASN A 43 0.974 -3.095 2.053 1.00 0.00 C ATOM 680 C ASN A 43 -0.125 -2.128 1.598 1.00 0.00 C ATOM 681 O ASN A 43 -0.642 -2.223 0.503 1.00 0.00 O ATOM 682 CB ASN A 43 1.200 -4.188 1.007 1.00 0.00 C ATOM 683 CG ASN A 43 2.067 -3.637 -0.128 1.00 0.00 C ATOM 684 OD1 ASN A 43 1.600 -3.471 -1.236 1.00 0.00 O ATOM 685 ND2 ASN A 43 3.318 -3.350 0.103 1.00 0.00 N ATOM 0 H ASN A 43 -0.022 -4.656 3.117 1.00 0.00 H new ATOM 0 HA ASN A 43 1.876 -2.505 2.216 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.686 -5.049 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.244 -4.533 0.614 1.00 0.00 H new ATOM 0 HD21 ASN A 43 3.905 -2.986 -0.648 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.710 -3.490 1.034 1.00 0.00 H new ATOM 692 N ASN A 44 -0.486 -1.205 2.444 1.00 0.00 N ATOM 693 CA ASN A 44 -1.555 -0.224 2.097 1.00 0.00 C ATOM 694 C ASN A 44 -1.498 0.930 3.102 1.00 0.00 C ATOM 695 O ASN A 44 -2.200 0.939 4.094 1.00 0.00 O ATOM 696 CB ASN A 44 -2.860 -1.016 2.236 1.00 0.00 C ATOM 697 CG ASN A 44 -4.067 -0.078 2.161 1.00 0.00 C ATOM 698 OD1 ASN A 44 -3.942 1.115 2.350 1.00 0.00 O ATOM 699 ND2 ASN A 44 -5.244 -0.576 1.885 1.00 0.00 N ATOM 0 H ASN A 44 -0.082 -1.086 3.373 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.456 0.204 1.100 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.924 -1.764 1.446 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.867 -1.553 3.185 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.057 0.038 1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.349 -1.578 1.726 1.00 0.00 H new ATOM 706 N PHE A 45 -0.646 1.890 2.867 1.00 0.00 N ATOM 707 CA PHE A 45 -0.519 3.027 3.822 1.00 0.00 C ATOM 708 C PHE A 45 -1.407 4.195 3.393 1.00 0.00 C ATOM 709 O PHE A 45 -1.677 4.391 2.227 1.00 0.00 O ATOM 710 CB PHE A 45 0.961 3.418 3.767 1.00 0.00 C ATOM 711 CG PHE A 45 1.811 2.169 3.843 1.00 0.00 C ATOM 712 CD1 PHE A 45 2.135 1.615 5.088 1.00 0.00 C ATOM 713 CD2 PHE A 45 2.267 1.560 2.666 1.00 0.00 C ATOM 714 CE1 PHE A 45 2.915 0.453 5.157 1.00 0.00 C ATOM 715 CE2 PHE A 45 3.047 0.397 2.735 1.00 0.00 C ATOM 716 CZ PHE A 45 3.372 -0.158 3.980 1.00 0.00 C ATOM 0 H PHE A 45 -0.032 1.936 2.054 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.835 2.757 4.830 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.172 3.960 2.845 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.203 4.087 4.592 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.783 2.084 5.995 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.018 1.987 1.706 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.165 0.027 6.118 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.398 -0.072 1.827 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.973 -1.054 4.033 1.00 0.00 H new ATOM 726 N LYS A 46 -1.865 4.971 4.335 1.00 0.00 N ATOM 727 CA LYS A 46 -2.739 6.128 3.991 1.00 0.00 C ATOM 728 C LYS A 46 -1.884 7.311 3.540 1.00 0.00 C ATOM 729 O LYS A 46 -2.378 8.281 2.999 1.00 0.00 O ATOM 730 CB LYS A 46 -3.477 6.457 5.288 1.00 0.00 C ATOM 731 CG LYS A 46 -4.157 5.193 5.817 1.00 0.00 C ATOM 732 CD LYS A 46 -4.751 5.468 7.200 1.00 0.00 C ATOM 733 CE LYS A 46 -6.218 5.876 7.054 1.00 0.00 C ATOM 734 NZ LYS A 46 -6.899 5.294 8.245 1.00 0.00 N ATOM 0 H LYS A 46 -1.672 4.854 5.330 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.428 5.906 3.176 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.778 6.845 6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.219 7.236 5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.942 4.876 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.436 4.378 5.876 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.670 4.579 7.825 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.190 6.259 7.697 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -6.326 6.960 7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -6.645 5.491 6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -7.911 5.531 8.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.785 4.260 8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.476 5.684 9.112 1.00 0.00 H new ATOM 748 N SER A 47 -0.600 7.235 3.753 1.00 0.00 N ATOM 749 CA SER A 47 0.294 8.349 3.334 1.00 0.00 C ATOM 750 C SER A 47 1.616 7.794 2.806 1.00 0.00 C ATOM 751 O SER A 47 2.018 6.696 3.137 1.00 0.00 O ATOM 752 CB SER A 47 0.528 9.171 4.599 1.00 0.00 C ATOM 753 OG SER A 47 1.241 8.384 5.545 1.00 0.00 O ATOM 0 H SER A 47 -0.131 6.448 4.200 1.00 0.00 H new ATOM 0 HA SER A 47 -0.143 8.948 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.091 10.073 4.361 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.425 9.492 5.020 1.00 0.00 H new ATOM 0 HG SER A 47 1.395 8.909 6.358 1.00 0.00 H new ATOM 759 N ALA A 48 2.297 8.547 1.991 1.00 0.00 N ATOM 760 CA ALA A 48 3.597 8.067 1.440 1.00 0.00 C ATOM 761 C ALA A 48 4.677 8.126 2.523 1.00 0.00 C ATOM 762 O ALA A 48 5.675 7.436 2.457 1.00 0.00 O ATOM 763 CB ALA A 48 3.926 9.034 0.302 1.00 0.00 C ATOM 0 H ALA A 48 2.011 9.476 1.681 1.00 0.00 H new ATOM 0 HA ALA A 48 3.546 7.035 1.094 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.872 8.747 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.134 8.998 -0.446 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.006 10.047 0.697 1.00 0.00 H new ATOM 769 N GLU A 49 4.483 8.945 3.519 1.00 0.00 N ATOM 770 CA GLU A 49 5.496 9.056 4.608 1.00 0.00 C ATOM 771 C GLU A 49 5.500 7.789 5.467 1.00 0.00 C ATOM 772 O GLU A 49 6.531 7.346 5.930 1.00 0.00 O ATOM 773 CB GLU A 49 5.053 10.263 5.437 1.00 0.00 C ATOM 774 CG GLU A 49 6.110 10.575 6.496 1.00 0.00 C ATOM 775 CD GLU A 49 7.062 11.649 5.966 1.00 0.00 C ATOM 776 OE1 GLU A 49 7.085 11.852 4.763 1.00 0.00 O ATOM 777 OE2 GLU A 49 7.751 12.251 6.773 1.00 0.00 O ATOM 0 H GLU A 49 3.665 9.544 3.627 1.00 0.00 H new ATOM 0 HA GLU A 49 6.507 9.174 4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.907 11.127 4.789 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.095 10.057 5.915 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.631 10.919 7.413 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.667 9.672 6.747 1.00 0.00 H new ATOM 784 N ASP A 50 4.355 7.200 5.680 1.00 0.00 N ATOM 785 CA ASP A 50 4.300 5.960 6.507 1.00 0.00 C ATOM 786 C ASP A 50 4.745 4.763 5.669 1.00 0.00 C ATOM 787 O ASP A 50 5.393 3.855 6.154 1.00 0.00 O ATOM 788 CB ASP A 50 2.834 5.817 6.917 1.00 0.00 C ATOM 789 CG ASP A 50 2.743 5.659 8.436 1.00 0.00 C ATOM 790 OD1 ASP A 50 3.484 4.852 8.975 1.00 0.00 O ATOM 791 OD2 ASP A 50 1.935 6.348 9.036 1.00 0.00 O ATOM 0 H ASP A 50 3.457 7.522 5.318 1.00 0.00 H new ATOM 0 HA ASP A 50 4.956 6.008 7.376 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.269 6.692 6.597 1.00 0.00 H new ATOM 0 HB3 ASP A 50 2.390 4.953 6.423 1.00 0.00 H new ATOM 796 N CYS A 51 4.418 4.764 4.406 1.00 0.00 N ATOM 797 CA CYS A 51 4.836 3.637 3.528 1.00 0.00 C ATOM 798 C CYS A 51 6.356 3.666 3.358 1.00 0.00 C ATOM 799 O CYS A 51 7.023 2.654 3.432 1.00 0.00 O ATOM 800 CB CYS A 51 4.147 3.895 2.188 1.00 0.00 C ATOM 801 SG CYS A 51 4.820 2.769 0.941 1.00 0.00 S ATOM 0 H CYS A 51 3.879 5.497 3.945 1.00 0.00 H new ATOM 0 HA CYS A 51 4.566 2.664 3.938 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.071 3.747 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.300 4.929 1.881 1.00 0.00 H new ATOM 806 N MET A 52 6.903 4.831 3.130 1.00 0.00 N ATOM 807 CA MET A 52 8.378 4.947 2.951 1.00 0.00 C ATOM 808 C MET A 52 9.108 4.559 4.242 1.00 0.00 C ATOM 809 O MET A 52 9.885 3.625 4.268 1.00 0.00 O ATOM 810 CB MET A 52 8.616 6.422 2.622 1.00 0.00 C ATOM 811 CG MET A 52 10.119 6.685 2.493 1.00 0.00 C ATOM 812 SD MET A 52 10.856 5.460 1.382 1.00 0.00 S ATOM 813 CE MET A 52 10.418 6.273 -0.174 1.00 0.00 C ATOM 0 H MET A 52 6.389 5.709 3.060 1.00 0.00 H new ATOM 0 HA MET A 52 8.752 4.285 2.170 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.110 6.684 1.693 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.192 7.052 3.404 1.00 0.00 H new ATOM 0 HG2 MET A 52 10.291 7.690 2.108 1.00 0.00 H new ATOM 0 HG3 MET A 52 10.593 6.634 3.473 1.00 0.00 H new ATOM 0 HE1 MET A 52 9.744 5.632 -0.742 1.00 0.00 H new ATOM 0 HE2 MET A 52 9.924 7.221 0.037 1.00 0.00 H new ATOM 0 HE3 MET A 52 11.321 6.456 -0.756 1.00 0.00 H new ATOM 823 N ARG A 53 8.867 5.268 5.311 1.00 0.00 N ATOM 824 CA ARG A 53 9.553 4.937 6.596 1.00 0.00 C ATOM 825 C ARG A 53 9.258 3.489 6.996 1.00 0.00 C ATOM 826 O ARG A 53 9.960 2.901 7.794 1.00 0.00 O ATOM 827 CB ARG A 53 8.971 5.908 7.623 1.00 0.00 C ATOM 828 CG ARG A 53 7.505 5.558 7.888 1.00 0.00 C ATOM 829 CD ARG A 53 7.356 5.015 9.312 1.00 0.00 C ATOM 830 NE ARG A 53 7.010 6.202 10.141 1.00 0.00 N ATOM 831 CZ ARG A 53 5.952 6.181 10.907 1.00 0.00 C ATOM 832 NH1 ARG A 53 5.853 5.295 11.859 1.00 0.00 N ATOM 833 NH2 ARG A 53 4.993 7.045 10.718 1.00 0.00 N ATOM 0 H ARG A 53 8.226 6.061 5.352 1.00 0.00 H new ATOM 0 HA ARG A 53 10.636 5.030 6.519 1.00 0.00 H new ATOM 0 HB2 ARG A 53 9.541 5.857 8.551 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.050 6.931 7.256 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.880 6.442 7.758 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.162 4.816 7.167 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.576 4.255 9.365 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.279 4.549 9.656 1.00 0.00 H new ATOM 0 HE ARG A 53 7.600 7.033 10.111 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.602 4.618 12.006 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.027 5.279 12.457 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.069 7.737 9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.167 7.029 11.316 1.00 0.00 H new ATOM 847 N THR A 54 8.226 2.911 6.447 1.00 0.00 N ATOM 848 CA THR A 54 7.889 1.502 6.797 1.00 0.00 C ATOM 849 C THR A 54 8.640 0.536 5.875 1.00 0.00 C ATOM 850 O THR A 54 9.205 -0.446 6.315 1.00 0.00 O ATOM 851 CB THR A 54 6.377 1.390 6.580 1.00 0.00 C ATOM 852 OG1 THR A 54 5.699 1.974 7.683 1.00 0.00 O ATOM 853 CG2 THR A 54 5.979 -0.081 6.458 1.00 0.00 C ATOM 0 H THR A 54 7.602 3.352 5.772 1.00 0.00 H new ATOM 0 HA THR A 54 8.172 1.250 7.819 1.00 0.00 H new ATOM 0 HB THR A 54 6.104 1.913 5.663 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.270 2.808 7.399 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.903 -0.155 6.304 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.499 -0.529 5.611 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.252 -0.609 7.372 1.00 0.00 H new ATOM 861 N CYS A 55 8.643 0.804 4.599 1.00 0.00 N ATOM 862 CA CYS A 55 9.350 -0.100 3.647 1.00 0.00 C ATOM 863 C CYS A 55 10.724 0.472 3.284 1.00 0.00 C ATOM 864 O CYS A 55 11.727 -0.209 3.353 1.00 0.00 O ATOM 865 CB CYS A 55 8.447 -0.153 2.417 1.00 0.00 C ATOM 866 SG CYS A 55 6.782 -0.657 2.918 1.00 0.00 S ATOM 0 H CYS A 55 8.186 1.610 4.173 1.00 0.00 H new ATOM 0 HA CYS A 55 9.527 -1.089 4.070 1.00 0.00 H new ATOM 0 HB2 CYS A 55 8.414 0.823 1.934 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.848 -0.856 1.687 1.00 0.00 H new ATOM 871 N GLY A 56 10.777 1.716 2.892 1.00 0.00 N ATOM 872 CA GLY A 56 12.088 2.324 2.522 1.00 0.00 C ATOM 873 C GLY A 56 12.849 1.370 1.599 1.00 0.00 C ATOM 874 O GLY A 56 12.276 0.483 0.999 1.00 0.00 O ATOM 0 H GLY A 56 9.972 2.337 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 56 11.930 3.281 2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 56 12.674 2.525 3.419 1.00 0.00 H new ATOM 878 N GLY A 57 14.138 1.542 1.482 1.00 0.00 N ATOM 879 CA GLY A 57 14.934 0.642 0.598 1.00 0.00 C ATOM 880 C GLY A 57 15.188 1.334 -0.743 1.00 0.00 C ATOM 881 O GLY A 57 14.753 0.878 -1.780 1.00 0.00 O ATOM 0 H GLY A 57 14.674 2.266 1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 57 15.882 0.392 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 57 14.400 -0.295 0.440 1.00 0.00 H new ATOM 885 N ALA A 58 15.893 2.433 -0.728 1.00 0.00 N ATOM 886 CA ALA A 58 16.176 3.153 -2.004 1.00 0.00 C ATOM 887 C ALA A 58 17.639 3.603 -2.045 1.00 0.00 C ATOM 888 O ALA A 58 18.504 2.750 -1.933 1.00 0.00 O ATOM 889 CB ALA A 58 15.242 4.363 -1.990 1.00 0.00 C ATOM 890 OXT ALA A 58 17.868 4.794 -2.188 1.00 0.00 O ATOM 0 H ALA A 58 16.285 2.863 0.110 1.00 0.00 H new ATOM 0 HA ALA A 58 16.014 2.523 -2.879 1.00 0.00 H new ATOM 0 HB1 ALA A 58 15.389 4.947 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 58 14.207 4.023 -1.940 1.00 0.00 H new ATOM 0 HB3 ALA A 58 15.462 4.983 -1.121 1.00 0.00 H new TER 896 ALA A 58