USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 318 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 34 HIS HE2 : A 34 HIS NE2 : A 42 ZNZN :(H bumps) USER MOD Set 1.1: A 16 ASN : amide:sc= -2.41 K(o=-2.9,f=-3.8!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 159:sc= -0.527 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.75 X(o=-0.75,f=-1) USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.211) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.265 K(o=-0.26,f=-2.1!) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.324 -0.976 12.717 1.00 0.00 N ATOM 2 CA MET A 1 13.589 -0.750 11.272 1.00 0.00 C ATOM 3 C MET A 1 13.519 0.735 10.926 1.00 0.00 C ATOM 4 O MET A 1 12.434 1.307 10.819 1.00 0.00 O ATOM 5 CB MET A 1 12.556 -1.535 10.460 1.00 0.00 C ATOM 6 CG MET A 1 13.172 -2.410 9.378 1.00 0.00 C ATOM 7 SD MET A 1 12.817 -4.163 9.613 1.00 0.00 S ATOM 8 CE MET A 1 11.273 -4.319 8.718 1.00 0.00 C ATOM 0 H1 MET A 1 13.378 -1.994 12.925 1.00 0.00 H new ATOM 0 H2 MET A 1 14.034 -0.469 13.284 1.00 0.00 H new ATOM 0 H3 MET A 1 12.375 -0.624 12.955 1.00 0.00 H new ATOM 0 HA MET A 1 14.595 -1.095 11.032 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.975 -2.162 11.136 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.861 -0.835 9.998 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.796 -2.095 8.404 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.252 -2.261 9.367 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.924 -5.350 8.771 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.527 -3.660 9.162 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.427 -4.042 7.675 1.00 0.00 H new ATOM 20 N ASP A 2 14.683 1.352 10.751 1.00 0.00 N ATOM 21 CA ASP A 2 14.755 2.770 10.416 1.00 0.00 C ATOM 22 C ASP A 2 14.949 2.966 8.916 1.00 0.00 C ATOM 23 O ASP A 2 14.434 3.920 8.334 1.00 0.00 O ATOM 24 CB ASP A 2 15.896 3.439 11.182 1.00 0.00 C ATOM 25 CG ASP A 2 15.799 4.952 11.159 1.00 0.00 C ATOM 26 OD1 ASP A 2 14.999 5.507 11.942 1.00 0.00 O ATOM 27 OD2 ASP A 2 16.521 5.582 10.359 1.00 0.00 O ATOM 0 H ASP A 2 15.590 0.892 10.836 1.00 0.00 H new ATOM 0 HA ASP A 2 13.812 3.234 10.705 1.00 0.00 H new ATOM 0 HB2 ASP A 2 15.888 3.093 12.216 1.00 0.00 H new ATOM 0 HB3 ASP A 2 16.849 3.132 10.750 1.00 0.00 H new ATOM 32 N LYS A 3 15.694 2.056 8.298 1.00 0.00 N ATOM 33 CA LYS A 3 15.958 2.128 6.866 1.00 0.00 C ATOM 34 C LYS A 3 15.057 1.165 6.099 1.00 0.00 C ATOM 35 O LYS A 3 15.219 -0.053 6.186 1.00 0.00 O ATOM 36 CB LYS A 3 17.428 1.814 6.580 1.00 0.00 C ATOM 37 CG LYS A 3 18.232 3.023 6.129 1.00 0.00 C ATOM 38 CD LYS A 3 18.683 3.865 7.311 1.00 0.00 C ATOM 39 CE LYS A 3 19.492 5.070 6.860 1.00 0.00 C ATOM 40 NZ LYS A 3 20.481 5.494 7.890 1.00 0.00 N ATOM 0 H LYS A 3 16.126 1.260 8.767 1.00 0.00 H new ATOM 0 HA LYS A 3 15.742 3.142 6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.884 1.400 7.479 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.483 1.044 5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.103 2.692 5.564 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.628 3.632 5.456 1.00 0.00 H new ATOM 0 HD2 LYS A 3 17.812 4.200 7.874 1.00 0.00 H new ATOM 0 HD3 LYS A 3 19.283 3.255 7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.013 4.831 5.933 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.818 5.898 6.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.012 6.318 7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.982 5.747 8.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.141 4.713 8.080 1.00 0.00 H new ATOM 54 N ILE A 4 14.109 1.718 5.351 1.00 0.00 N ATOM 55 CA ILE A 4 13.182 0.905 4.568 1.00 0.00 C ATOM 56 C ILE A 4 13.091 1.409 3.131 1.00 0.00 C ATOM 57 O ILE A 4 12.474 2.441 2.864 1.00 0.00 O ATOM 58 CB ILE A 4 11.760 0.888 5.184 1.00 0.00 C ATOM 59 CG1 ILE A 4 11.651 1.877 6.348 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.400 -0.517 5.646 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.224 2.235 6.705 1.00 0.00 C ATOM 0 H ILE A 4 13.961 2.724 5.269 1.00 0.00 H new ATOM 0 HA ILE A 4 13.579 -0.110 4.578 1.00 0.00 H new ATOM 0 HB ILE A 4 11.054 1.196 4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.140 1.450 7.224 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.193 2.788 6.092 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.399 -0.513 6.076 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.427 -1.198 4.795 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.117 -0.848 6.398 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.223 2.939 7.537 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.737 2.691 5.843 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.684 1.333 6.992 1.00 0.00 H new ATOM 73 N ASN A 5 13.701 0.672 2.210 1.00 0.00 N ATOM 74 CA ASN A 5 13.677 1.042 0.800 1.00 0.00 C ATOM 75 C ASN A 5 12.306 0.748 0.199 1.00 0.00 C ATOM 76 O ASN A 5 11.700 -0.279 0.500 1.00 0.00 O ATOM 77 CB ASN A 5 14.760 0.283 0.031 1.00 0.00 C ATOM 78 CG ASN A 5 15.373 1.116 -1.078 1.00 0.00 C ATOM 79 OD1 ASN A 5 15.837 2.233 -0.847 1.00 0.00 O ATOM 80 ND2 ASN A 5 15.379 0.575 -2.291 1.00 0.00 N ATOM 0 H ASN A 5 14.217 -0.184 2.414 1.00 0.00 H new ATOM 0 HA ASN A 5 13.875 2.111 0.720 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.543 -0.028 0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.331 -0.624 -0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.779 1.088 -3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.984 -0.354 -2.437 1.00 0.00 H new ATOM 87 N PRO A 6 11.793 1.643 -0.664 1.00 0.00 N ATOM 88 CA PRO A 6 10.481 1.467 -1.297 1.00 0.00 C ATOM 89 C PRO A 6 10.239 0.038 -1.776 1.00 0.00 C ATOM 90 O PRO A 6 9.095 -0.400 -1.897 1.00 0.00 O ATOM 91 CB PRO A 6 10.544 2.429 -2.480 1.00 0.00 C ATOM 92 CG PRO A 6 11.438 3.529 -2.018 1.00 0.00 C ATOM 93 CD PRO A 6 12.444 2.897 -1.091 1.00 0.00 C ATOM 0 HA PRO A 6 9.663 1.663 -0.604 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.943 1.940 -3.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.554 2.804 -2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.934 4.007 -2.863 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.868 4.303 -1.504 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.389 2.704 -1.599 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.665 3.542 -0.241 1.00 0.00 H new ATOM 101 N ASP A 7 11.320 -0.687 -2.044 1.00 0.00 N ATOM 102 CA ASP A 7 11.218 -2.065 -2.504 1.00 0.00 C ATOM 103 C ASP A 7 10.503 -2.942 -1.476 1.00 0.00 C ATOM 104 O ASP A 7 9.938 -3.979 -1.824 1.00 0.00 O ATOM 105 CB ASP A 7 12.611 -2.631 -2.791 1.00 0.00 C ATOM 106 CG ASP A 7 12.662 -3.412 -4.089 1.00 0.00 C ATOM 107 OD1 ASP A 7 12.984 -2.808 -5.133 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.380 -4.628 -4.061 1.00 0.00 O ATOM 0 H ASP A 7 12.276 -0.343 -1.950 1.00 0.00 H new ATOM 0 HA ASP A 7 10.631 -2.068 -3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.331 -1.813 -2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.913 -3.279 -1.968 1.00 0.00 H new ATOM 113 N TRP A 8 10.531 -2.529 -0.208 1.00 0.00 N ATOM 114 CA TRP A 8 9.881 -3.297 0.851 1.00 0.00 C ATOM 115 C TRP A 8 8.363 -3.158 0.779 1.00 0.00 C ATOM 116 O TRP A 8 7.639 -4.153 0.765 1.00 0.00 O ATOM 117 CB TRP A 8 10.403 -2.870 2.238 1.00 0.00 C ATOM 118 CG TRP A 8 9.664 -1.717 2.861 1.00 0.00 C ATOM 119 CD1 TRP A 8 9.972 -0.390 2.766 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.500 -1.799 3.688 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.063 0.357 3.475 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.150 -0.484 4.051 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.717 -2.856 4.153 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.051 -0.203 4.857 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.629 -2.577 4.954 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.302 -1.259 5.299 1.00 0.00 C ATOM 0 H TRP A 8 10.992 -1.676 0.107 1.00 0.00 H new ATOM 0 HA TRP A 8 10.129 -4.348 0.701 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.347 -3.726 2.911 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.456 -2.603 2.148 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.808 0.013 2.214 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.068 1.374 3.559 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.959 -3.875 3.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.798 0.813 5.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.019 -3.389 5.322 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.442 -1.073 5.926 1.00 0.00 H new ATOM 137 N ALA A 9 7.886 -1.920 0.730 1.00 0.00 N ATOM 138 CA ALA A 9 6.455 -1.661 0.661 1.00 0.00 C ATOM 139 C ALA A 9 5.856 -2.240 -0.616 1.00 0.00 C ATOM 140 O ALA A 9 4.756 -2.792 -0.606 1.00 0.00 O ATOM 141 CB ALA A 9 6.188 -0.165 0.746 1.00 0.00 C ATOM 0 H ALA A 9 8.468 -1.082 0.737 1.00 0.00 H new ATOM 0 HA ALA A 9 5.976 -2.152 1.508 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.115 0.017 0.693 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.575 0.221 1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.683 0.341 -0.083 1.00 0.00 H new ATOM 147 N LYS A 10 6.587 -2.115 -1.714 1.00 0.00 N ATOM 148 CA LYS A 10 6.122 -2.629 -2.996 1.00 0.00 C ATOM 149 C LYS A 10 6.057 -4.153 -2.992 1.00 0.00 C ATOM 150 O LYS A 10 5.459 -4.757 -3.884 1.00 0.00 O ATOM 151 CB LYS A 10 7.028 -2.147 -4.131 1.00 0.00 C ATOM 152 CG LYS A 10 6.323 -2.063 -5.477 1.00 0.00 C ATOM 153 CD LYS A 10 7.235 -2.498 -6.613 1.00 0.00 C ATOM 154 CE LYS A 10 7.997 -1.319 -7.197 1.00 0.00 C ATOM 155 NZ LYS A 10 7.173 -0.551 -8.171 1.00 0.00 N ATOM 0 H LYS A 10 7.501 -1.664 -1.744 1.00 0.00 H new ATOM 0 HA LYS A 10 5.115 -2.245 -3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.425 -1.164 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.879 -2.822 -4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.433 -2.692 -5.462 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.988 -1.040 -5.650 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.941 -3.245 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.643 -2.973 -7.395 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.316 -0.658 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.900 -1.679 -7.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.790 0.063 -8.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.669 -1.212 -8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.483 0.033 -7.657 1.00 0.00 H new ATOM 169 N ASP A 11 6.668 -4.777 -1.989 1.00 0.00 N ATOM 170 CA ASP A 11 6.663 -6.230 -1.886 1.00 0.00 C ATOM 171 C ASP A 11 5.611 -6.710 -0.888 1.00 0.00 C ATOM 172 O ASP A 11 5.368 -7.910 -0.759 1.00 0.00 O ATOM 173 CB ASP A 11 8.047 -6.739 -1.477 1.00 0.00 C ATOM 174 CG ASP A 11 8.509 -7.904 -2.328 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.039 -9.037 -2.091 1.00 0.00 O ATOM 176 OD2 ASP A 11 9.343 -7.686 -3.232 1.00 0.00 O ATOM 0 H ASP A 11 7.170 -4.301 -1.240 1.00 0.00 H new ATOM 0 HA ASP A 11 6.410 -6.634 -2.866 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.768 -5.926 -1.557 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.024 -7.043 -0.431 1.00 0.00 H new ATOM 181 N ILE A 12 4.988 -5.768 -0.182 1.00 0.00 N ATOM 182 CA ILE A 12 3.966 -6.101 0.801 1.00 0.00 C ATOM 183 C ILE A 12 2.657 -5.367 0.498 1.00 0.00 C ATOM 184 O ILE A 12 2.636 -4.141 0.390 1.00 0.00 O ATOM 185 CB ILE A 12 4.441 -5.757 2.228 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.640 -6.630 2.612 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.313 -5.929 3.237 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.922 -5.849 2.790 1.00 0.00 C ATOM 0 H ILE A 12 5.175 -4.770 -0.274 1.00 0.00 H new ATOM 0 HA ILE A 12 3.788 -7.175 0.741 1.00 0.00 H new ATOM 0 HB ILE A 12 4.748 -4.711 2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.413 -7.157 3.539 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.789 -7.387 1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.676 -5.680 4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.487 -5.268 2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.968 -6.963 3.224 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.728 -6.530 3.061 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.172 -5.343 1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.791 -5.110 3.580 1.00 0.00 H new ATOM 200 N PRO A 13 1.543 -6.111 0.352 1.00 0.00 N ATOM 201 CA PRO A 13 0.232 -5.524 0.054 1.00 0.00 C ATOM 202 C PRO A 13 -0.375 -4.801 1.251 1.00 0.00 C ATOM 203 O PRO A 13 -0.437 -5.342 2.355 1.00 0.00 O ATOM 204 CB PRO A 13 -0.619 -6.737 -0.322 1.00 0.00 C ATOM 205 CG PRO A 13 -0.001 -7.873 0.415 1.00 0.00 C ATOM 206 CD PRO A 13 1.475 -7.583 0.457 1.00 0.00 C ATOM 0 HA PRO A 13 0.296 -4.767 -0.727 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.660 -6.596 -0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.609 -6.910 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.412 -7.955 1.421 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.199 -8.819 -0.089 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.928 -7.940 1.382 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.002 -8.068 -0.364 1.00 0.00 H new ATOM 214 N CYS A 14 -0.831 -3.578 1.013 1.00 0.00 N ATOM 215 CA CYS A 14 -1.448 -2.766 2.054 1.00 0.00 C ATOM 216 C CYS A 14 -2.758 -3.388 2.521 1.00 0.00 C ATOM 217 O CYS A 14 -3.560 -3.847 1.707 1.00 0.00 O ATOM 218 CB CYS A 14 -1.704 -1.347 1.550 1.00 0.00 C ATOM 219 SG CYS A 14 -2.289 -0.209 2.827 1.00 0.00 S ATOM 0 H CYS A 14 -0.784 -3.124 0.101 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.758 -2.724 2.897 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.783 -0.953 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.440 -1.385 0.746 1.00 0.00 H new ATOM 224 N ARG A 15 -2.973 -3.403 3.833 1.00 0.00 N ATOM 225 CA ARG A 15 -4.194 -3.972 4.395 1.00 0.00 C ATOM 226 C ARG A 15 -5.428 -3.351 3.743 1.00 0.00 C ATOM 227 O ARG A 15 -6.504 -3.945 3.741 1.00 0.00 O ATOM 228 CB ARG A 15 -4.235 -3.747 5.909 1.00 0.00 C ATOM 229 CG ARG A 15 -4.005 -2.300 6.316 1.00 0.00 C ATOM 230 CD ARG A 15 -4.060 -2.130 7.826 1.00 0.00 C ATOM 231 NE ARG A 15 -3.065 -1.174 8.305 1.00 0.00 N ATOM 232 CZ ARG A 15 -2.662 -1.095 9.572 1.00 0.00 C ATOM 233 NH1 ARG A 15 -3.167 -1.911 10.488 1.00 0.00 N ATOM 234 NH2 ARG A 15 -1.752 -0.197 9.923 1.00 0.00 N ATOM 0 H ARG A 15 -2.322 -3.030 4.524 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.196 -5.043 4.194 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.203 -4.073 6.290 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.478 -4.373 6.382 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.035 -1.967 5.946 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.759 -1.666 5.850 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.055 -1.794 8.117 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.896 -3.095 8.306 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.655 -0.529 7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.868 -2.603 10.223 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.855 -1.846 11.457 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.361 0.433 9.223 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.443 -0.136 10.893 1.00 0.00 H new ATOM 248 N ASN A 16 -5.261 -2.161 3.175 1.00 0.00 N ATOM 249 CA ASN A 16 -6.352 -1.473 2.500 1.00 0.00 C ATOM 250 C ASN A 16 -6.846 -2.298 1.323 1.00 0.00 C ATOM 251 O ASN A 16 -8.018 -2.645 1.245 1.00 0.00 O ATOM 252 CB ASN A 16 -5.894 -0.097 2.009 1.00 0.00 C ATOM 253 CG ASN A 16 -6.338 1.020 2.927 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.308 1.724 2.647 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.626 1.193 4.030 1.00 0.00 N ATOM 0 H ASN A 16 -4.377 -1.653 3.170 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.167 -1.342 3.211 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.807 -0.087 1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.290 0.079 1.009 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.874 1.933 4.687 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.829 0.586 4.223 1.00 0.00 H new ATOM 262 N ILE A 17 -5.937 -2.610 0.413 1.00 0.00 N ATOM 263 CA ILE A 17 -6.270 -3.406 -0.765 1.00 0.00 C ATOM 264 C ILE A 17 -6.638 -4.832 -0.371 1.00 0.00 C ATOM 265 O ILE A 17 -7.404 -5.503 -1.060 1.00 0.00 O ATOM 266 CB ILE A 17 -5.100 -3.471 -1.772 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.340 -2.143 -1.830 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.616 -3.846 -3.152 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.226 -0.949 -2.092 1.00 0.00 C ATOM 0 H ILE A 17 -4.959 -2.325 0.465 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.119 -2.912 -1.237 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.405 -4.238 -1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.814 -1.994 -0.887 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.583 -2.201 -2.612 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.782 -3.889 -3.853 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.102 -4.821 -3.106 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.334 -3.098 -3.488 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.619 -0.044 -2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.733 -1.075 -3.049 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.967 -0.864 -1.297 1.00 0.00 H new ATOM 281 N THR A 18 -6.064 -5.293 0.733 1.00 0.00 N ATOM 282 CA THR A 18 -6.307 -6.650 1.218 1.00 0.00 C ATOM 283 C THR A 18 -7.647 -6.773 1.950 1.00 0.00 C ATOM 284 O THR A 18 -8.365 -7.758 1.778 1.00 0.00 O ATOM 285 CB THR A 18 -5.158 -7.076 2.142 1.00 0.00 C ATOM 286 OG1 THR A 18 -4.023 -7.453 1.385 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.503 -8.236 3.054 1.00 0.00 C ATOM 0 H THR A 18 -5.425 -4.748 1.312 1.00 0.00 H new ATOM 0 HA THR A 18 -6.353 -7.311 0.352 1.00 0.00 H new ATOM 0 HB THR A 18 -4.956 -6.202 2.762 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.300 -7.720 1.990 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.641 -8.479 3.676 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.344 -7.961 3.691 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.772 -9.104 2.452 1.00 0.00 H new ATOM 295 N ILE A 19 -7.965 -5.788 2.782 1.00 0.00 N ATOM 296 CA ILE A 19 -9.203 -5.811 3.558 1.00 0.00 C ATOM 297 C ILE A 19 -10.312 -5.005 2.886 1.00 0.00 C ATOM 298 O ILE A 19 -11.414 -5.506 2.666 1.00 0.00 O ATOM 299 CB ILE A 19 -8.954 -5.262 4.986 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.270 -6.324 5.846 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.247 -4.803 5.654 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.760 -6.261 5.801 1.00 0.00 C ATOM 0 H ILE A 19 -7.385 -4.964 2.938 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.529 -6.850 3.616 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.303 -4.393 4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.599 -6.210 6.879 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.594 -7.311 5.515 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.027 -4.426 6.653 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.703 -4.011 5.059 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.937 -5.644 5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.344 -7.044 6.435 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.420 -6.406 4.775 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.426 -5.288 6.160 1.00 0.00 H new ATOM 314 N TYR A 20 -10.017 -3.749 2.591 1.00 0.00 N ATOM 315 CA TYR A 20 -10.990 -2.855 1.977 1.00 0.00 C ATOM 316 C TYR A 20 -11.016 -2.991 0.457 1.00 0.00 C ATOM 317 O TYR A 20 -11.901 -2.448 -0.203 1.00 0.00 O ATOM 318 CB TYR A 20 -10.662 -1.406 2.347 1.00 0.00 C ATOM 319 CG TYR A 20 -10.268 -1.214 3.797 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.238 -0.349 4.151 1.00 0.00 C ATOM 321 CD2 TYR A 20 -10.928 -1.894 4.814 1.00 0.00 C ATOM 322 CE1 TYR A 20 -8.879 -0.169 5.473 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.574 -1.719 6.138 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.549 -0.855 6.462 1.00 0.00 C ATOM 325 OH TYR A 20 -9.194 -0.676 7.780 1.00 0.00 O ATOM 0 H TYR A 20 -9.107 -3.323 2.767 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.974 -3.132 2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.850 -1.054 1.711 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.529 -0.782 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.710 0.191 3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.732 -2.571 4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.077 0.507 5.730 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.097 -2.256 6.915 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.765 -1.232 8.351 1.00 0.00 H new ATOM 335 N GLY A 21 -10.034 -3.691 -0.102 1.00 0.00 N ATOM 336 CA GLY A 21 -9.972 -3.842 -1.542 1.00 0.00 C ATOM 337 C GLY A 21 -9.633 -2.531 -2.231 1.00 0.00 C ATOM 338 O GLY A 21 -9.665 -2.440 -3.459 1.00 0.00 O ATOM 0 H GLY A 21 -9.285 -4.153 0.414 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.223 -4.591 -1.797 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.929 -4.210 -1.911 1.00 0.00 H new ATOM 342 N TYR A 22 -9.315 -1.510 -1.434 1.00 0.00 N ATOM 343 CA TYR A 22 -8.976 -0.196 -1.961 1.00 0.00 C ATOM 344 C TYR A 22 -8.204 0.612 -0.923 1.00 0.00 C ATOM 345 O TYR A 22 -8.475 0.514 0.274 1.00 0.00 O ATOM 346 CB TYR A 22 -10.254 0.559 -2.345 1.00 0.00 C ATOM 347 CG TYR A 22 -10.973 1.158 -1.152 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.559 2.368 -0.606 1.00 0.00 C ATOM 349 CD2 TYR A 22 -12.044 0.503 -0.559 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.195 2.910 0.495 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.688 1.040 0.541 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.260 2.243 1.064 1.00 0.00 C ATOM 353 OH TYR A 22 -12.896 2.778 2.160 1.00 0.00 O ATOM 0 H TYR A 22 -9.286 -1.573 -0.416 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.351 -0.329 -2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -10.002 1.354 -3.046 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.929 -0.122 -2.864 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.726 2.893 -1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.380 -0.441 -0.963 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.860 3.850 0.907 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.522 0.520 0.989 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.625 2.185 2.437 1.00 0.00 H new ATOM 363 N CYS A 23 -7.267 1.430 -1.382 1.00 0.00 N ATOM 364 CA CYS A 23 -6.498 2.270 -0.475 1.00 0.00 C ATOM 365 C CYS A 23 -6.678 3.741 -0.827 1.00 0.00 C ATOM 366 O CYS A 23 -5.828 4.341 -1.484 1.00 0.00 O ATOM 367 CB CYS A 23 -5.015 1.911 -0.502 1.00 0.00 C ATOM 368 SG CYS A 23 -4.062 2.714 0.808 1.00 0.00 S ATOM 0 H CYS A 23 -7.023 1.530 -2.367 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.874 2.093 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.908 0.830 -0.410 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.598 2.191 -1.469 1.00 0.00 H new ATOM 373 N LYS A 24 -7.791 4.317 -0.386 1.00 0.00 N ATOM 374 CA LYS A 24 -8.080 5.721 -0.656 1.00 0.00 C ATOM 375 C LYS A 24 -6.953 6.615 -0.152 1.00 0.00 C ATOM 376 O LYS A 24 -6.793 7.747 -0.609 1.00 0.00 O ATOM 377 CB LYS A 24 -9.402 6.126 0.002 1.00 0.00 C ATOM 378 CG LYS A 24 -9.957 7.444 -0.511 1.00 0.00 C ATOM 379 CD LYS A 24 -11.361 7.698 0.014 1.00 0.00 C ATOM 380 CE LYS A 24 -11.701 9.181 0.011 1.00 0.00 C ATOM 381 NZ LYS A 24 -13.000 9.450 -0.666 1.00 0.00 N ATOM 0 H LYS A 24 -8.506 3.835 0.159 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.165 5.848 -1.735 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.138 5.340 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.255 6.198 1.080 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.301 8.259 -0.207 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.971 7.435 -1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.082 7.158 -0.599 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.447 7.307 1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.744 9.546 1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.908 9.735 -0.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.196 10.471 -0.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.951 9.125 -1.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.761 8.942 -0.171 1.00 0.00 H new ATOM 395 N LYS A 25 -6.172 6.101 0.794 1.00 0.00 N ATOM 396 CA LYS A 25 -5.059 6.853 1.359 1.00 0.00 C ATOM 397 C LYS A 25 -3.780 6.643 0.548 1.00 0.00 C ATOM 398 O LYS A 25 -2.738 7.217 0.864 1.00 0.00 O ATOM 399 CB LYS A 25 -4.822 6.448 2.817 1.00 0.00 C ATOM 400 CG LYS A 25 -6.099 6.101 3.577 1.00 0.00 C ATOM 401 CD LYS A 25 -6.029 4.712 4.195 1.00 0.00 C ATOM 402 CE LYS A 25 -5.927 4.781 5.711 1.00 0.00 C ATOM 403 NZ LYS A 25 -5.439 3.502 6.296 1.00 0.00 N ATOM 0 H LYS A 25 -6.291 5.166 1.185 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.321 7.910 1.320 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.152 5.589 2.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.314 7.263 3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.268 6.839 4.361 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.951 6.155 2.900 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.915 4.143 3.914 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.167 4.178 3.795 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.252 5.589 5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.904 5.022 6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.049 3.680 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.229 2.829 6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.698 3.102 5.686 1.00 0.00 H new ATOM 417 N GLU A 26 -3.860 5.823 -0.501 1.00 0.00 N ATOM 418 CA GLU A 26 -2.701 5.556 -1.348 1.00 0.00 C ATOM 419 C GLU A 26 -2.105 6.864 -1.861 1.00 0.00 C ATOM 420 O GLU A 26 -0.886 7.000 -1.975 1.00 0.00 O ATOM 421 CB GLU A 26 -3.096 4.646 -2.518 1.00 0.00 C ATOM 422 CG GLU A 26 -2.024 4.513 -3.593 1.00 0.00 C ATOM 423 CD GLU A 26 -2.593 4.097 -4.936 1.00 0.00 C ATOM 424 OE1 GLU A 26 -1.903 4.290 -5.958 1.00 0.00 O ATOM 425 OE2 GLU A 26 -3.729 3.579 -4.965 1.00 0.00 O ATOM 0 H GLU A 26 -4.711 5.336 -0.782 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.944 5.044 -0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.331 3.655 -2.130 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.007 5.034 -2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.504 5.465 -3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.283 3.780 -3.274 1.00 0.00 H new ATOM 432 N LYS A 27 -2.971 7.831 -2.151 1.00 0.00 N ATOM 433 CA LYS A 27 -2.525 9.135 -2.631 1.00 0.00 C ATOM 434 C LYS A 27 -1.751 9.872 -1.538 1.00 0.00 C ATOM 435 O LYS A 27 -1.049 10.845 -1.808 1.00 0.00 O ATOM 436 CB LYS A 27 -3.721 9.975 -3.082 1.00 0.00 C ATOM 437 CG LYS A 27 -4.447 9.402 -4.288 1.00 0.00 C ATOM 438 CD LYS A 27 -3.594 9.483 -5.543 1.00 0.00 C ATOM 439 CE LYS A 27 -3.802 8.271 -6.438 1.00 0.00 C ATOM 440 NZ LYS A 27 -2.790 8.205 -7.528 1.00 0.00 N ATOM 0 H LYS A 27 -3.983 7.737 -2.062 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.864 8.978 -3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.424 10.065 -2.254 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.378 10.982 -3.320 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.713 8.363 -4.094 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.379 9.945 -4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.841 10.390 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.542 9.555 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.748 7.363 -5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.801 8.308 -6.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.967 7.365 -8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.858 9.060 -8.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.838 8.144 -7.114 1.00 0.00 H new ATOM 454 N GLU A 28 -1.877 9.384 -0.306 1.00 0.00 N ATOM 455 CA GLU A 28 -1.191 9.969 0.833 1.00 0.00 C ATOM 456 C GLU A 28 0.096 9.205 1.095 1.00 0.00 C ATOM 457 O GLU A 28 0.406 8.244 0.391 1.00 0.00 O ATOM 458 CB GLU A 28 -2.086 9.940 2.074 1.00 0.00 C ATOM 459 CG GLU A 28 -2.798 11.256 2.341 1.00 0.00 C ATOM 460 CD GLU A 28 -3.224 11.405 3.789 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.343 10.964 4.126 1.00 0.00 O ATOM 462 OE2 GLU A 28 -2.440 11.962 4.585 1.00 0.00 O ATOM 0 H GLU A 28 -2.455 8.576 -0.075 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.955 11.009 0.609 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.829 9.151 1.957 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.480 9.681 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.139 12.082 2.073 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.676 11.327 1.699 1.00 0.00 H new ATOM 469 N GLY A 29 0.849 9.632 2.099 1.00 0.00 N ATOM 470 CA GLY A 29 2.098 8.966 2.419 1.00 0.00 C ATOM 471 C GLY A 29 1.924 7.521 2.878 1.00 0.00 C ATOM 472 O GLY A 29 2.770 7.002 3.605 1.00 0.00 O ATOM 0 H GLY A 29 0.619 10.426 2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.744 8.984 1.541 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.608 9.527 3.202 1.00 0.00 H new ATOM 476 N CYS A 30 0.840 6.861 2.457 1.00 0.00 N ATOM 477 CA CYS A 30 0.604 5.474 2.843 1.00 0.00 C ATOM 478 C CYS A 30 1.663 4.560 2.231 1.00 0.00 C ATOM 479 O CYS A 30 1.978 4.673 1.046 1.00 0.00 O ATOM 480 CB CYS A 30 -0.784 5.023 2.393 1.00 0.00 C ATOM 481 SG CYS A 30 -1.420 3.593 3.297 1.00 0.00 S ATOM 0 H CYS A 30 0.121 7.263 1.855 1.00 0.00 H new ATOM 0 HA CYS A 30 0.665 5.410 3.929 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.480 5.853 2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.750 4.783 1.330 1.00 0.00 H new ATOM 486 N PRO A 31 2.230 3.640 3.030 1.00 0.00 N ATOM 487 CA PRO A 31 3.254 2.714 2.555 1.00 0.00 C ATOM 488 C PRO A 31 2.663 1.489 1.866 1.00 0.00 C ATOM 489 O PRO A 31 1.579 1.037 2.224 1.00 0.00 O ATOM 490 CB PRO A 31 3.960 2.308 3.845 1.00 0.00 C ATOM 491 CG PRO A 31 2.891 2.352 4.883 1.00 0.00 C ATOM 492 CD PRO A 31 1.923 3.432 4.459 1.00 0.00 C ATOM 0 HA PRO A 31 3.905 3.167 1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.394 1.311 3.764 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.774 2.992 4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.387 1.389 4.961 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.312 2.572 5.864 1.00 0.00 H new ATOM 0 HD2 PRO A 31 0.888 3.121 4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.066 4.346 5.036 1.00 0.00 H new ATOM 500 N PHE A 32 3.403 0.972 0.879 1.00 0.00 N ATOM 501 CA PHE A 32 3.020 -0.214 0.094 1.00 0.00 C ATOM 502 C PHE A 32 2.638 0.170 -1.327 1.00 0.00 C ATOM 503 O PHE A 32 2.220 1.297 -1.588 1.00 0.00 O ATOM 504 CB PHE A 32 1.875 -1.003 0.743 1.00 0.00 C ATOM 505 CG PHE A 32 2.242 -1.590 2.074 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.437 -2.268 2.229 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.404 -1.456 3.170 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.794 -2.804 3.449 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.753 -1.990 4.395 1.00 0.00 C ATOM 510 CZ PHE A 32 2.952 -2.665 4.535 1.00 0.00 C ATOM 0 H PHE A 32 4.299 1.369 0.596 1.00 0.00 H new ATOM 0 HA PHE A 32 3.897 -0.861 0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.015 -0.346 0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.569 -1.805 0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.100 -2.379 1.384 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.468 -0.928 3.065 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.730 -3.332 3.555 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.091 -1.881 5.241 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.229 -3.083 5.492 1.00 0.00 H new ATOM 520 N LYS A 33 2.783 -0.780 -2.245 1.00 0.00 N ATOM 521 CA LYS A 33 2.445 -0.542 -3.642 1.00 0.00 C ATOM 522 C LYS A 33 0.973 -0.842 -3.883 1.00 0.00 C ATOM 523 O LYS A 33 0.587 -1.992 -4.089 1.00 0.00 O ATOM 524 CB LYS A 33 3.318 -1.400 -4.561 1.00 0.00 C ATOM 525 CG LYS A 33 2.952 -1.293 -6.033 1.00 0.00 C ATOM 526 CD LYS A 33 3.456 0.006 -6.641 1.00 0.00 C ATOM 527 CE LYS A 33 2.427 0.623 -7.577 1.00 0.00 C ATOM 528 NZ LYS A 33 1.963 1.952 -7.092 1.00 0.00 N ATOM 0 H LYS A 33 3.131 -1.718 -2.047 1.00 0.00 H new ATOM 0 HA LYS A 33 2.633 0.507 -3.870 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.360 -1.107 -4.433 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.239 -2.442 -4.252 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.375 -2.138 -6.576 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.869 -1.352 -6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.695 0.712 -5.846 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.380 -0.182 -7.188 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.859 0.730 -8.572 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.573 -0.048 -7.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.263 2.339 -7.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.528 1.846 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.774 2.600 -7.027 1.00 0.00 H new ATOM 542 N HIS A 34 0.154 0.202 -3.847 1.00 0.00 N ATOM 543 CA HIS A 34 -1.277 0.051 -4.054 1.00 0.00 C ATOM 544 C HIS A 34 -1.626 0.209 -5.530 1.00 0.00 C ATOM 545 O HIS A 34 -2.096 1.262 -5.957 1.00 0.00 O ATOM 546 CB HIS A 34 -2.047 1.080 -3.218 1.00 0.00 C ATOM 547 CG HIS A 34 -1.466 1.316 -1.854 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.252 1.933 -1.627 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.957 1.002 -0.627 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.046 1.968 -0.302 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.052 1.417 0.349 1.00 0.00 N ATOM 0 H HIS A 34 0.458 1.161 -3.676 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.566 -0.950 -3.735 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.074 2.026 -3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.079 0.746 -3.109 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.378 2.298 -2.341 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.899 0.509 -0.438 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.828 2.392 0.170 1.00 0.00 H new ATOM 559 N SER A 35 -1.394 -0.847 -6.302 1.00 0.00 N ATOM 560 CA SER A 35 -1.683 -0.829 -7.731 1.00 0.00 C ATOM 561 C SER A 35 -3.114 -1.283 -8.001 1.00 0.00 C ATOM 562 O SER A 35 -3.408 -2.478 -7.995 1.00 0.00 O ATOM 563 CB SER A 35 -0.700 -1.727 -8.483 1.00 0.00 C ATOM 564 OG SER A 35 -0.812 -1.544 -9.884 1.00 0.00 O ATOM 0 H SER A 35 -1.006 -1.727 -5.962 1.00 0.00 H new ATOM 0 HA SER A 35 -1.572 0.195 -8.086 1.00 0.00 H new ATOM 0 HB2 SER A 35 0.318 -1.504 -8.164 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.891 -2.771 -8.233 1.00 0.00 H new ATOM 0 HG SER A 35 -0.172 -2.128 -10.342 1.00 0.00 H new ATOM 570 N ASP A 36 -4.000 -0.321 -8.239 1.00 0.00 N ATOM 571 CA ASP A 36 -5.401 -0.622 -8.512 1.00 0.00 C ATOM 572 C ASP A 36 -5.691 -0.554 -10.009 1.00 0.00 C ATOM 573 O ASP A 36 -6.082 0.491 -10.528 1.00 0.00 O ATOM 574 CB ASP A 36 -6.310 0.351 -7.755 1.00 0.00 C ATOM 575 CG ASP A 36 -7.315 -0.364 -6.873 1.00 0.00 C ATOM 576 OD1 ASP A 36 -6.942 -0.761 -5.749 1.00 0.00 O ATOM 577 OD2 ASP A 36 -8.475 -0.526 -7.306 1.00 0.00 O ATOM 0 H ASP A 36 -3.773 0.673 -8.248 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.604 -1.637 -8.169 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.698 1.013 -7.142 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.841 0.979 -8.470 1.00 0.00 H new ATOM 582 N ASN A 37 -5.498 -1.675 -10.696 1.00 0.00 N ATOM 583 CA ASN A 37 -5.740 -1.743 -12.132 1.00 0.00 C ATOM 584 C ASN A 37 -6.992 -2.559 -12.436 1.00 0.00 C ATOM 585 O ASN A 37 -7.015 -3.775 -12.242 1.00 0.00 O ATOM 586 CB ASN A 37 -4.530 -2.353 -12.845 1.00 0.00 C ATOM 587 CG ASN A 37 -3.759 -1.329 -13.655 1.00 0.00 C ATOM 588 OD1 ASN A 37 -3.958 -0.124 -13.504 1.00 0.00 O ATOM 589 ND2 ASN A 37 -2.873 -1.805 -14.522 1.00 0.00 N ATOM 0 H ASN A 37 -5.175 -2.549 -10.281 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.895 -0.728 -12.498 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.866 -2.803 -12.107 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.866 -3.155 -13.503 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.325 -1.164 -15.095 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.740 -2.812 -14.615 1.00 0.00 H new ATOM 596 N THR A 38 -8.032 -1.883 -12.912 1.00 0.00 N ATOM 597 CA THR A 38 -9.288 -2.545 -13.243 1.00 0.00 C ATOM 598 C THR A 38 -10.069 -1.745 -14.280 1.00 0.00 C ATOM 599 O THR A 38 -10.788 -0.805 -13.941 1.00 0.00 O ATOM 600 CB THR A 38 -10.136 -2.736 -11.985 1.00 0.00 C ATOM 601 OG1 THR A 38 -9.314 -2.819 -10.834 1.00 0.00 O ATOM 602 CG2 THR A 38 -10.997 -3.980 -12.026 1.00 0.00 C ATOM 0 H THR A 38 -8.030 -0.876 -13.077 1.00 0.00 H new ATOM 0 HA THR A 38 -9.053 -3.522 -13.666 1.00 0.00 H new ATOM 0 HB THR A 38 -10.789 -1.864 -11.942 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.875 -2.940 -10.039 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.572 -4.055 -11.103 1.00 0.00 H new ATOM 0 HG22 THR A 38 -11.678 -3.923 -12.875 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.361 -4.859 -12.129 1.00 0.00 H new ATOM 610 N THR A 39 -9.922 -2.123 -15.546 1.00 0.00 N ATOM 611 CA THR A 39 -10.614 -1.440 -16.633 1.00 0.00 C ATOM 612 C THR A 39 -11.880 -2.192 -17.030 1.00 0.00 C ATOM 613 O THR A 39 -12.226 -2.267 -18.209 1.00 0.00 O ATOM 614 CB THR A 39 -9.690 -1.298 -17.843 1.00 0.00 C ATOM 615 OG1 THR A 39 -8.339 -1.190 -17.433 1.00 0.00 O ATOM 616 CG2 THR A 39 -10.007 -0.092 -18.701 1.00 0.00 C ATOM 0 H THR A 39 -9.330 -2.898 -15.844 1.00 0.00 H new ATOM 0 HA THR A 39 -10.898 -0.448 -16.283 1.00 0.00 H new ATOM 0 HB THR A 39 -9.852 -2.198 -18.436 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.764 -1.102 -18.222 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.314 -0.051 -19.542 1.00 0.00 H new ATOM 0 HG22 THR A 39 -11.028 -0.170 -19.075 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.908 0.815 -18.105 1.00 0.00 H new ATOM 624 N ALA A 40 -12.567 -2.747 -16.037 1.00 0.00 N ATOM 625 CA ALA A 40 -13.795 -3.493 -16.282 1.00 0.00 C ATOM 626 C ALA A 40 -14.924 -3.005 -15.380 1.00 0.00 C ATOM 627 O ALA A 40 -15.799 -3.779 -14.991 1.00 0.00 O ATOM 628 CB ALA A 40 -13.557 -4.981 -16.074 1.00 0.00 C ATOM 0 H ALA A 40 -12.294 -2.694 -15.056 1.00 0.00 H new ATOM 0 HA ALA A 40 -14.094 -3.324 -17.317 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.482 -5.527 -16.260 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.787 -5.326 -16.764 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -13.231 -5.158 -15.049 1.00 0.00 H new ATOM 634 N THR A 41 -14.898 -1.718 -15.052 1.00 0.00 N ATOM 635 CA THR A 41 -15.920 -1.126 -14.196 1.00 0.00 C ATOM 636 C THR A 41 -16.063 0.368 -14.472 1.00 0.00 C ATOM 637 O THR A 41 -15.187 1.138 -14.025 1.00 0.00 O ATOM 638 CB THR A 41 -15.576 -1.354 -12.724 1.00 0.00 C ATOM 639 OG1 THR A 41 -14.173 -1.371 -12.533 1.00 0.00 O ATOM 640 CG2 THR A 41 -16.130 -2.651 -12.174 1.00 0.00 C ATOM 641 OXT THR A 41 -17.049 0.755 -15.133 1.00 0.00 O ATOM 0 H THR A 41 -14.180 -1.064 -15.366 1.00 0.00 H new ATOM 0 HA THR A 41 -16.871 -1.611 -14.419 1.00 0.00 H new ATOM 0 HB THR A 41 -16.037 -0.524 -12.188 1.00 0.00 H new ATOM 0 HG1 THR A 41 -13.974 -1.516 -11.585 1.00 0.00 H new ATOM 0 HG21 THR A 41 -15.850 -2.751 -11.125 1.00 0.00 H new ATOM 0 HG22 THR A 41 -17.217 -2.648 -12.260 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.723 -3.489 -12.740 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.213 1.964 1.939 1.00 0.00 ZN