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= -2.05 K(o=-2.3,f=-4.6!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -137:sc= -0.276 (180deg=0) USER MOD Single : A 1 MET CE :methyl -148:sc= -0.186 (180deg=-1.05) 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= -1.74 X(o=-1.7,f=-1.3) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.000326 X(o=-0.00033,f=-0.12) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.208 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 14.159 -1.400 12.922 1.00 0.00 N ATOM 2 CA MET A 1 13.566 -1.493 11.562 1.00 0.00 C ATOM 3 C MET A 1 12.839 -0.205 11.189 1.00 0.00 C ATOM 4 O MET A 1 11.660 -0.034 11.499 1.00 0.00 O ATOM 5 CB MET A 1 12.594 -2.675 11.534 1.00 0.00 C ATOM 6 CG MET A 1 12.065 -2.992 10.143 1.00 0.00 C ATOM 7 SD MET A 1 10.265 -2.908 10.045 1.00 0.00 S ATOM 8 CE MET A 1 9.803 -4.022 11.369 1.00 0.00 C ATOM 0 H1 MET A 1 14.647 -2.290 13.149 1.00 0.00 H new ATOM 0 H2 MET A 1 14.840 -0.614 12.951 1.00 0.00 H new ATOM 0 H3 MET A 1 13.405 -1.231 13.618 1.00 0.00 H new ATOM 0 HA MET A 1 14.363 -1.644 10.833 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.095 -3.557 11.933 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.753 -2.460 12.194 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.497 -2.293 9.427 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.394 -3.990 9.852 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.867 -4.520 11.116 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.585 -4.768 11.506 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.675 -3.457 12.292 1.00 0.00 H new ATOM 20 N ASP A 2 13.550 0.698 10.521 1.00 0.00 N ATOM 21 CA ASP A 2 12.972 1.970 10.105 1.00 0.00 C ATOM 22 C ASP A 2 13.474 2.370 8.722 1.00 0.00 C ATOM 23 O ASP A 2 12.693 2.755 7.853 1.00 0.00 O ATOM 24 CB ASP A 2 13.307 3.064 11.120 1.00 0.00 C ATOM 25 CG ASP A 2 12.181 4.066 11.282 1.00 0.00 C ATOM 26 OD1 ASP A 2 11.177 3.729 11.945 1.00 0.00 O ATOM 27 OD2 ASP A 2 12.303 5.188 10.745 1.00 0.00 O ATOM 0 H ASP A 2 14.527 0.572 10.257 1.00 0.00 H new ATOM 0 HA ASP A 2 11.890 1.850 10.057 1.00 0.00 H new ATOM 0 HB2 ASP A 2 13.524 2.606 12.085 1.00 0.00 H new ATOM 0 HB3 ASP A 2 14.211 3.585 10.804 1.00 0.00 H new ATOM 32 N LYS A 3 14.783 2.274 8.529 1.00 0.00 N ATOM 33 CA LYS A 3 15.397 2.624 7.253 1.00 0.00 C ATOM 34 C LYS A 3 15.238 1.488 6.248 1.00 0.00 C ATOM 35 O LYS A 3 15.941 0.480 6.320 1.00 0.00 O ATOM 36 CB LYS A 3 16.879 2.947 7.447 1.00 0.00 C ATOM 37 CG LYS A 3 17.153 3.884 8.613 1.00 0.00 C ATOM 38 CD LYS A 3 17.116 5.340 8.177 1.00 0.00 C ATOM 39 CE LYS A 3 16.723 6.256 9.326 1.00 0.00 C ATOM 40 NZ LYS A 3 16.794 7.693 8.940 1.00 0.00 N ATOM 0 H LYS A 3 15.442 1.956 9.240 1.00 0.00 H new ATOM 0 HA LYS A 3 14.891 3.506 6.862 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.427 2.018 7.603 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.267 3.396 6.533 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.413 3.718 9.396 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.128 3.656 9.043 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.095 5.632 7.796 1.00 0.00 H new ATOM 0 HD3 LYS A 3 16.407 5.458 7.358 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.710 6.017 9.651 1.00 0.00 H new ATOM 0 HE3 LYS A 3 17.381 6.075 10.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.519 8.284 9.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 17.766 7.928 8.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.147 7.871 8.146 1.00 0.00 H new ATOM 54 N ILE A 4 14.309 1.655 5.313 1.00 0.00 N ATOM 55 CA ILE A 4 14.057 0.642 4.297 1.00 0.00 C ATOM 56 C ILE A 4 13.825 1.280 2.927 1.00 0.00 C ATOM 57 O ILE A 4 13.415 2.437 2.833 1.00 0.00 O ATOM 58 CB ILE A 4 12.848 -0.239 4.679 1.00 0.00 C ATOM 59 CG1 ILE A 4 12.667 -1.371 3.669 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.577 0.594 4.776 1.00 0.00 C ATOM 61 CD1 ILE A 4 13.871 -2.277 3.545 1.00 0.00 C ATOM 0 H ILE A 4 13.718 2.483 5.238 1.00 0.00 H new ATOM 0 HA ILE A 4 14.944 0.011 4.240 1.00 0.00 H new ATOM 0 HB ILE A 4 13.045 -0.676 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 4 11.803 -1.969 3.958 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.445 -0.942 2.692 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.740 -0.050 5.046 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.704 1.364 5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 4 11.376 1.065 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 4 13.666 -3.055 2.810 1.00 0.00 H new ATOM 0 HD12 ILE A 4 14.734 -1.693 3.225 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.082 -2.736 4.511 1.00 0.00 H new ATOM 73 N ASN A 5 14.098 0.521 1.866 1.00 0.00 N ATOM 74 CA ASN A 5 13.925 1.014 0.501 1.00 0.00 C ATOM 75 C ASN A 5 12.515 0.722 0.003 1.00 0.00 C ATOM 76 O ASN A 5 11.967 -0.343 0.278 1.00 0.00 O ATOM 77 CB ASN A 5 14.955 0.376 -0.432 1.00 0.00 C ATOM 78 CG ASN A 5 15.538 1.372 -1.416 1.00 0.00 C ATOM 79 OD1 ASN A 5 16.552 2.013 -1.141 1.00 0.00 O ATOM 80 ND2 ASN A 5 14.897 1.507 -2.571 1.00 0.00 N ATOM 0 H ASN A 5 14.440 -0.438 1.926 1.00 0.00 H new ATOM 0 HA ASN A 5 14.077 2.093 0.504 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.760 -0.058 0.162 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.487 -0.442 -0.981 1.00 0.00 H new ATOM 0 HD21 ASN A 5 15.242 2.163 -3.272 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.060 0.955 -2.757 1.00 0.00 H new ATOM 87 N PRO A 6 11.902 1.665 -0.737 1.00 0.00 N ATOM 88 CA PRO A 6 10.542 1.514 -1.257 1.00 0.00 C ATOM 89 C PRO A 6 10.261 0.120 -1.808 1.00 0.00 C ATOM 90 O PRO A 6 9.110 -0.317 -1.843 1.00 0.00 O ATOM 91 CB PRO A 6 10.458 2.566 -2.379 1.00 0.00 C ATOM 92 CG PRO A 6 11.794 3.243 -2.424 1.00 0.00 C ATOM 93 CD PRO A 6 12.471 2.959 -1.113 1.00 0.00 C ATOM 0 HA PRO A 6 9.801 1.651 -0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.228 2.096 -3.335 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.664 3.286 -2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.390 2.867 -3.256 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.678 4.316 -2.574 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.555 2.911 -1.218 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.257 3.728 -0.371 1.00 0.00 H new ATOM 101 N ASP A 7 11.307 -0.587 -2.219 1.00 0.00 N ATOM 102 CA ASP A 7 11.147 -1.938 -2.741 1.00 0.00 C ATOM 103 C ASP A 7 10.495 -2.847 -1.699 1.00 0.00 C ATOM 104 O ASP A 7 9.939 -3.893 -2.034 1.00 0.00 O ATOM 105 CB ASP A 7 12.503 -2.510 -3.158 1.00 0.00 C ATOM 106 CG ASP A 7 13.290 -1.555 -4.034 1.00 0.00 C ATOM 107 OD1 ASP A 7 14.366 -1.097 -3.597 1.00 0.00 O ATOM 108 OD2 ASP A 7 12.829 -1.266 -5.159 1.00 0.00 O ATOM 0 H ASP A 7 12.269 -0.250 -2.201 1.00 0.00 H new ATOM 0 HA ASP A 7 10.498 -1.891 -3.615 1.00 0.00 H new ATOM 0 HB2 ASP A 7 13.085 -2.744 -2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.350 -3.447 -3.693 1.00 0.00 H new ATOM 113 N TRP A 8 10.568 -2.441 -0.430 1.00 0.00 N ATOM 114 CA TRP A 8 9.989 -3.217 0.663 1.00 0.00 C ATOM 115 C TRP A 8 8.468 -3.115 0.667 1.00 0.00 C ATOM 116 O TRP A 8 7.765 -4.123 0.719 1.00 0.00 O ATOM 117 CB TRP A 8 10.552 -2.741 2.011 1.00 0.00 C ATOM 118 CG TRP A 8 9.868 -1.519 2.573 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.146 -0.212 2.291 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.790 -1.496 3.514 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.308 0.617 2.990 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.466 -0.146 3.751 1.00 0.00 C ATOM 123 CE3 TRP A 8 8.065 -2.485 4.178 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.451 0.236 4.622 1.00 0.00 C ATOM 125 CZ3 TRP A 8 7.058 -2.105 5.043 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.758 -0.755 5.259 1.00 0.00 C ATOM 0 H TRP A 8 11.024 -1.577 -0.136 1.00 0.00 H new ATOM 0 HA TRP A 8 10.259 -4.262 0.512 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.470 -3.553 2.733 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.614 -2.526 1.892 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.918 0.121 1.613 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.312 1.636 2.949 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.287 -3.530 4.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.219 1.278 4.789 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.491 -2.864 5.563 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.964 -0.491 5.942 1.00 0.00 H new ATOM 137 N ALA A 9 7.971 -1.886 0.622 1.00 0.00 N ATOM 138 CA ALA A 9 6.537 -1.642 0.637 1.00 0.00 C ATOM 139 C ALA A 9 5.862 -2.252 -0.584 1.00 0.00 C ATOM 140 O ALA A 9 4.726 -2.720 -0.512 1.00 0.00 O ATOM 141 CB ALA A 9 6.267 -0.147 0.710 1.00 0.00 C ATOM 0 H ALA A 9 8.542 -1.042 0.575 1.00 0.00 H new ATOM 0 HA ALA A 9 6.115 -2.121 1.520 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.191 0.028 0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.710 0.259 1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.706 0.345 -0.158 1.00 0.00 H new ATOM 147 N LYS A 10 6.567 -2.242 -1.706 1.00 0.00 N ATOM 148 CA LYS A 10 6.032 -2.793 -2.944 1.00 0.00 C ATOM 149 C LYS A 10 5.865 -4.307 -2.853 1.00 0.00 C ATOM 150 O LYS A 10 5.140 -4.906 -3.648 1.00 0.00 O ATOM 151 CB LYS A 10 6.934 -2.437 -4.126 1.00 0.00 C ATOM 152 CG LYS A 10 6.185 -2.316 -5.444 1.00 0.00 C ATOM 153 CD LYS A 10 6.855 -3.124 -6.544 1.00 0.00 C ATOM 154 CE LYS A 10 7.965 -2.334 -7.218 1.00 0.00 C ATOM 155 NZ LYS A 10 8.726 -3.165 -8.191 1.00 0.00 N ATOM 0 H LYS A 10 7.509 -1.859 -1.785 1.00 0.00 H new ATOM 0 HA LYS A 10 5.048 -2.351 -3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.440 -1.494 -3.916 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.708 -3.198 -4.225 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.159 -2.659 -5.313 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.135 -1.268 -5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.264 -4.043 -6.124 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.112 -3.416 -7.286 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.537 -1.473 -7.732 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.646 -1.947 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.474 -2.590 -8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.156 -3.973 -7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.081 -3.514 -8.929 1.00 0.00 H new ATOM 169 N ASP A 11 6.532 -4.924 -1.883 1.00 0.00 N ATOM 170 CA ASP A 11 6.440 -6.367 -1.702 1.00 0.00 C ATOM 171 C ASP A 11 5.457 -6.725 -0.587 1.00 0.00 C ATOM 172 O ASP A 11 5.234 -7.901 -0.302 1.00 0.00 O ATOM 173 CB ASP A 11 7.821 -6.952 -1.392 1.00 0.00 C ATOM 174 CG ASP A 11 8.160 -8.135 -2.279 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.118 -9.280 -1.781 1.00 0.00 O ATOM 176 OD2 ASP A 11 8.464 -7.916 -3.470 1.00 0.00 O ATOM 0 H ASP A 11 7.139 -4.450 -1.214 1.00 0.00 H new ATOM 0 HA ASP A 11 6.069 -6.798 -2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.577 -6.178 -1.519 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.855 -7.263 -0.348 1.00 0.00 H new ATOM 181 N ILE A 12 4.872 -5.707 0.042 1.00 0.00 N ATOM 182 CA ILE A 12 3.917 -5.925 1.121 1.00 0.00 C ATOM 183 C ILE A 12 2.584 -5.234 0.827 1.00 0.00 C ATOM 184 O ILE A 12 2.475 -4.013 0.925 1.00 0.00 O ATOM 185 CB ILE A 12 4.481 -5.419 2.466 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.695 -6.255 2.876 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.416 -5.461 3.553 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.797 -5.445 3.522 1.00 0.00 C ATOM 0 H ILE A 12 5.044 -4.726 -0.178 1.00 0.00 H new ATOM 0 HA ILE A 12 3.744 -6.999 1.192 1.00 0.00 H new ATOM 0 HB ILE A 12 4.793 -4.382 2.339 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.373 -7.033 3.569 1.00 0.00 H new ATOM 0 HG13 ILE A 12 6.094 -6.758 1.995 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.839 -5.100 4.491 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.577 -4.828 3.265 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.069 -6.486 3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.625 -6.103 3.786 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.147 -4.684 2.824 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.415 -4.963 4.422 1.00 0.00 H new ATOM 200 N PRO A 13 1.547 -6.010 0.459 1.00 0.00 N ATOM 201 CA PRO A 13 0.220 -5.462 0.150 1.00 0.00 C ATOM 202 C PRO A 13 -0.400 -4.733 1.338 1.00 0.00 C ATOM 203 O PRO A 13 -0.449 -5.260 2.450 1.00 0.00 O ATOM 204 CB PRO A 13 -0.614 -6.700 -0.205 1.00 0.00 C ATOM 205 CG PRO A 13 0.380 -7.756 -0.543 1.00 0.00 C ATOM 206 CD PRO A 13 1.583 -7.474 0.310 1.00 0.00 C ATOM 0 HA PRO A 13 0.269 -4.722 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.243 -7.004 0.632 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.278 -6.500 -1.046 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.020 -8.749 -0.339 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.636 -7.727 -1.602 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.522 -7.979 1.274 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.504 -7.809 -0.168 1.00 0.00 H new ATOM 214 N CYS A 14 -0.880 -3.522 1.086 1.00 0.00 N ATOM 215 CA CYS A 14 -1.512 -2.710 2.119 1.00 0.00 C ATOM 216 C CYS A 14 -2.832 -3.328 2.562 1.00 0.00 C ATOM 217 O CYS A 14 -3.617 -3.791 1.736 1.00 0.00 O ATOM 218 CB CYS A 14 -1.752 -1.288 1.618 1.00 0.00 C ATOM 219 SG CYS A 14 -2.380 -0.164 2.888 1.00 0.00 S ATOM 0 H CYS A 14 -0.843 -3.078 0.169 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.836 -2.674 2.973 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.818 -0.889 1.223 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.461 -1.319 0.790 1.00 0.00 H new ATOM 224 N ARG A 15 -3.072 -3.340 3.871 1.00 0.00 N ATOM 225 CA ARG A 15 -4.302 -3.912 4.412 1.00 0.00 C ATOM 226 C ARG A 15 -5.528 -3.302 3.733 1.00 0.00 C ATOM 227 O ARG A 15 -6.593 -3.913 3.695 1.00 0.00 O ATOM 228 CB ARG A 15 -4.376 -3.682 5.922 1.00 0.00 C ATOM 229 CG ARG A 15 -3.270 -4.378 6.697 1.00 0.00 C ATOM 230 CD ARG A 15 -3.798 -5.018 7.971 1.00 0.00 C ATOM 231 NE ARG A 15 -4.576 -4.078 8.775 1.00 0.00 N ATOM 232 CZ ARG A 15 -4.879 -4.273 10.057 1.00 0.00 C ATOM 233 NH1 ARG A 15 -4.473 -5.371 10.683 1.00 0.00 N ATOM 234 NH2 ARG A 15 -5.592 -3.367 10.715 1.00 0.00 N ATOM 0 H ARG A 15 -2.435 -2.963 4.573 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.293 -4.984 4.215 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.330 -2.611 6.121 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.341 -4.033 6.288 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.810 -5.141 6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.491 -3.658 6.947 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.419 -5.876 7.715 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.962 -5.394 8.561 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.906 -3.223 8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.926 -6.071 10.182 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.708 -5.515 11.665 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.907 -2.522 10.239 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.824 -3.516 11.697 1.00 0.00 H new ATOM 248 N ASN A 16 -5.363 -2.104 3.180 1.00 0.00 N ATOM 249 CA ASN A 16 -6.449 -1.428 2.483 1.00 0.00 C ATOM 250 C ASN A 16 -6.907 -2.261 1.295 1.00 0.00 C ATOM 251 O ASN A 16 -8.079 -2.593 1.170 1.00 0.00 O ATOM 252 CB ASN A 16 -5.998 -0.048 2.002 1.00 0.00 C ATOM 253 CG ASN A 16 -6.518 1.071 2.878 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.482 1.753 2.530 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.879 1.269 4.022 1.00 0.00 N ATOM 0 H ASN A 16 -4.487 -1.582 3.202 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.281 -1.305 3.177 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.909 -0.012 1.981 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.341 0.107 0.979 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.182 2.011 4.654 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.084 0.680 4.271 1.00 0.00 H new ATOM 262 N ILE A 17 -5.962 -2.596 0.429 1.00 0.00 N ATOM 263 CA ILE A 17 -6.252 -3.402 -0.755 1.00 0.00 C ATOM 264 C ILE A 17 -6.602 -4.835 -0.365 1.00 0.00 C ATOM 265 O ILE A 17 -7.332 -5.524 -1.074 1.00 0.00 O ATOM 266 CB ILE A 17 -5.056 -3.445 -1.732 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.337 -2.096 -1.787 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.528 -3.854 -3.119 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.253 -0.935 -2.094 1.00 0.00 C ATOM 0 H ILE A 17 -4.984 -2.323 0.522 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.100 -2.928 -1.249 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.345 -4.186 -1.367 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.845 -1.917 -0.831 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.555 -2.141 -2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.677 -3.881 -3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.986 -4.842 -3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.260 -3.132 -3.482 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.675 -0.011 -2.117 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.726 -1.091 -3.064 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.020 -0.863 -1.323 1.00 0.00 H new ATOM 281 N THR A 18 -6.055 -5.281 0.758 1.00 0.00 N ATOM 282 CA THR A 18 -6.287 -6.640 1.241 1.00 0.00 C ATOM 283 C THR A 18 -7.647 -6.780 1.930 1.00 0.00 C ATOM 284 O THR A 18 -8.339 -7.784 1.755 1.00 0.00 O ATOM 285 CB THR A 18 -5.161 -7.045 2.201 1.00 0.00 C ATOM 286 OG1 THR A 18 -4.005 -7.433 1.480 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.524 -8.188 3.128 1.00 0.00 C ATOM 0 H THR A 18 -5.446 -4.721 1.355 1.00 0.00 H new ATOM 0 HA THR A 18 -6.292 -7.306 0.378 1.00 0.00 H new ATOM 0 HB THR A 18 -4.978 -6.158 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.297 -7.686 2.109 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.677 -8.415 3.775 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.381 -7.903 3.739 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.776 -9.069 2.538 1.00 0.00 H new ATOM 295 N ILE A 19 -8.014 -5.785 2.729 1.00 0.00 N ATOM 296 CA ILE A 19 -9.276 -5.815 3.464 1.00 0.00 C ATOM 297 C ILE A 19 -10.372 -5.041 2.737 1.00 0.00 C ATOM 298 O ILE A 19 -11.457 -5.566 2.486 1.00 0.00 O ATOM 299 CB ILE A 19 -9.086 -5.237 4.890 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.424 -6.275 5.793 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.407 -4.780 5.500 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.923 -6.113 5.905 1.00 0.00 C ATOM 0 H ILE A 19 -7.456 -4.946 2.886 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.587 -6.858 3.533 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.441 -4.362 4.807 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.863 -6.211 6.789 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.646 -7.271 5.410 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.228 -4.382 6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.848 -4.004 4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -11.090 -5.627 5.564 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.522 -6.885 6.562 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.472 -6.207 4.917 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.693 -5.130 6.317 1.00 0.00 H new ATOM 314 N TYR A 20 -10.089 -3.785 2.429 1.00 0.00 N ATOM 315 CA TYR A 20 -11.055 -2.922 1.762 1.00 0.00 C ATOM 316 C TYR A 20 -11.019 -3.090 0.246 1.00 0.00 C ATOM 317 O TYR A 20 -11.907 -2.607 -0.456 1.00 0.00 O ATOM 318 CB TYR A 20 -10.769 -1.459 2.114 1.00 0.00 C ATOM 319 CG TYR A 20 -10.436 -1.230 3.574 1.00 0.00 C ATOM 320 CD1 TYR A 20 -9.444 -0.330 3.949 1.00 0.00 C ATOM 321 CD2 TYR A 20 -11.115 -1.909 4.578 1.00 0.00 C ATOM 322 CE1 TYR A 20 -9.141 -0.115 5.279 1.00 0.00 C ATOM 323 CE2 TYR A 20 -10.817 -1.699 5.910 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.830 -0.800 6.256 1.00 0.00 C ATOM 325 OH TYR A 20 -9.532 -0.588 7.582 1.00 0.00 O ATOM 0 H TYR A 20 -9.195 -3.338 2.631 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.047 -3.209 2.110 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.939 -1.105 1.503 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.638 -0.856 1.851 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.901 0.210 3.187 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -11.889 -2.613 4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.367 0.587 5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -11.354 -2.236 6.677 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.110 -1.148 8.141 1.00 0.00 H new ATOM 335 N GLY A 21 -9.984 -3.751 -0.261 1.00 0.00 N ATOM 336 CA GLY A 21 -9.861 -3.930 -1.695 1.00 0.00 C ATOM 337 C GLY A 21 -9.497 -2.632 -2.395 1.00 0.00 C ATOM 338 O GLY A 21 -9.455 -2.571 -3.624 1.00 0.00 O ATOM 0 H GLY A 21 -9.233 -4.164 0.292 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.100 -4.682 -1.904 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.801 -4.308 -2.096 1.00 0.00 H new ATOM 342 N TYR A 22 -9.241 -1.589 -1.605 1.00 0.00 N ATOM 343 CA TYR A 22 -8.888 -0.282 -2.141 1.00 0.00 C ATOM 344 C TYR A 22 -8.192 0.561 -1.079 1.00 0.00 C ATOM 345 O TYR A 22 -8.564 0.524 0.094 1.00 0.00 O ATOM 346 CB TYR A 22 -10.150 0.447 -2.613 1.00 0.00 C ATOM 347 CG TYR A 22 -10.950 1.045 -1.472 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.613 2.285 -0.941 1.00 0.00 C ATOM 349 CD2 TYR A 22 -12.021 0.360 -0.912 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.322 2.827 0.115 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.737 0.896 0.142 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.384 2.129 0.652 1.00 0.00 C ATOM 353 OH TYR A 22 -13.093 2.663 1.703 1.00 0.00 O ATOM 0 H TYR A 22 -9.273 -1.629 -0.586 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.210 -0.428 -2.982 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.867 1.240 -3.306 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.780 -0.250 -3.165 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.783 2.834 -1.361 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.299 -0.606 -1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.046 3.791 0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.569 0.352 0.565 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.809 2.046 1.962 1.00 0.00 H new ATOM 363 N CYS A 23 -7.205 1.345 -1.492 1.00 0.00 N ATOM 364 CA CYS A 23 -6.501 2.214 -0.562 1.00 0.00 C ATOM 365 C CYS A 23 -6.627 3.670 -0.994 1.00 0.00 C ATOM 366 O CYS A 23 -5.705 4.233 -1.585 1.00 0.00 O ATOM 367 CB CYS A 23 -5.028 1.837 -0.448 1.00 0.00 C ATOM 368 SG CYS A 23 -4.164 2.735 0.862 1.00 0.00 S ATOM 0 H CYS A 23 -6.877 1.397 -2.456 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.962 2.086 0.417 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.947 0.766 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.535 2.032 -1.400 1.00 0.00 H new ATOM 373 N LYS A 24 -7.769 4.277 -0.692 1.00 0.00 N ATOM 374 CA LYS A 24 -8.006 5.670 -1.050 1.00 0.00 C ATOM 375 C LYS A 24 -6.918 6.569 -0.470 1.00 0.00 C ATOM 376 O LYS A 24 -6.687 7.675 -0.959 1.00 0.00 O ATOM 377 CB LYS A 24 -9.382 6.121 -0.553 1.00 0.00 C ATOM 378 CG LYS A 24 -10.146 6.964 -1.561 1.00 0.00 C ATOM 379 CD LYS A 24 -10.362 8.382 -1.056 1.00 0.00 C ATOM 380 CE LYS A 24 -11.742 8.548 -0.439 1.00 0.00 C ATOM 381 NZ LYS A 24 -12.129 9.982 -0.322 1.00 0.00 N ATOM 0 H LYS A 24 -8.543 3.828 -0.202 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.979 5.752 -2.137 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.975 5.241 -0.303 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.258 6.693 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.598 6.992 -2.503 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -11.110 6.500 -1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.600 8.626 -0.316 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.244 9.085 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.478 8.022 -1.048 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.756 8.086 0.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.076 10.053 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.442 10.479 0.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.140 10.417 -1.267 1.00 0.00 H new ATOM 395 N LYS A 25 -6.252 6.085 0.575 1.00 0.00 N ATOM 396 CA LYS A 25 -5.188 6.841 1.222 1.00 0.00 C ATOM 397 C LYS A 25 -3.853 6.644 0.503 1.00 0.00 C ATOM 398 O LYS A 25 -2.844 7.232 0.887 1.00 0.00 O ATOM 399 CB LYS A 25 -5.049 6.425 2.690 1.00 0.00 C ATOM 400 CG LYS A 25 -6.370 6.045 3.353 1.00 0.00 C ATOM 401 CD LYS A 25 -6.320 4.645 3.949 1.00 0.00 C ATOM 402 CE LYS A 25 -6.415 4.677 5.467 1.00 0.00 C ATOM 403 NZ LYS A 25 -7.326 3.620 5.988 1.00 0.00 N ATOM 0 H LYS A 25 -6.432 5.171 0.991 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.456 7.896 1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.365 5.579 2.754 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.596 7.244 3.248 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.604 6.766 4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.174 6.099 2.619 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.138 4.048 3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.392 4.156 3.652 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.422 4.544 5.896 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.773 5.655 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.926 4.018 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.926 3.267 5.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.763 2.836 6.375 1.00 0.00 H new ATOM 417 N GLU A 26 -3.847 5.818 -0.544 1.00 0.00 N ATOM 418 CA GLU A 26 -2.627 5.563 -1.302 1.00 0.00 C ATOM 419 C GLU A 26 -2.009 6.878 -1.774 1.00 0.00 C ATOM 420 O GLU A 26 -0.787 7.020 -1.814 1.00 0.00 O ATOM 421 CB GLU A 26 -2.922 4.643 -2.493 1.00 0.00 C ATOM 422 CG GLU A 26 -1.757 4.488 -3.462 1.00 0.00 C ATOM 423 CD GLU A 26 -2.214 4.178 -4.874 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.358 4.537 -5.220 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.425 3.576 -5.634 1.00 0.00 O ATOM 0 H GLU A 26 -4.669 5.318 -0.883 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.910 5.062 -0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.202 3.659 -2.118 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.783 5.034 -3.036 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.168 5.405 -3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.101 3.691 -3.112 1.00 0.00 H new ATOM 432 N LYS A 27 -2.862 7.840 -2.114 1.00 0.00 N ATOM 433 CA LYS A 27 -2.396 9.148 -2.562 1.00 0.00 C ATOM 434 C LYS A 27 -1.683 9.878 -1.425 1.00 0.00 C ATOM 435 O LYS A 27 -0.955 10.845 -1.651 1.00 0.00 O ATOM 436 CB LYS A 27 -3.571 9.987 -3.073 1.00 0.00 C ATOM 437 CG LYS A 27 -3.663 10.041 -4.590 1.00 0.00 C ATOM 438 CD LYS A 27 -5.091 9.839 -5.072 1.00 0.00 C ATOM 439 CE LYS A 27 -5.485 8.371 -5.047 1.00 0.00 C ATOM 440 NZ LYS A 27 -6.283 7.991 -6.245 1.00 0.00 N ATOM 0 H LYS A 27 -3.877 7.739 -2.088 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.690 9.001 -3.379 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.500 9.578 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.478 11.002 -2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.292 11.003 -4.944 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.021 9.273 -5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.773 10.411 -4.442 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.192 10.227 -6.086 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.587 7.755 -4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.062 8.165 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.532 6.983 -6.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.152 8.561 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.723 8.163 -7.104 1.00 0.00 H new ATOM 454 N GLU A 28 -1.889 9.394 -0.202 1.00 0.00 N ATOM 455 CA GLU A 28 -1.266 9.972 0.977 1.00 0.00 C ATOM 456 C GLU A 28 0.007 9.210 1.305 1.00 0.00 C ATOM 457 O GLU A 28 0.362 8.259 0.608 1.00 0.00 O ATOM 458 CB GLU A 28 -2.226 9.938 2.168 1.00 0.00 C ATOM 459 CG GLU A 28 -3.254 11.059 2.154 1.00 0.00 C ATOM 460 CD GLU A 28 -4.676 10.546 2.037 1.00 0.00 C ATOM 461 OE1 GLU A 28 -5.358 10.445 3.079 1.00 0.00 O ATOM 462 OE2 GLU A 28 -5.108 10.246 0.905 1.00 0.00 O ATOM 0 H GLU A 28 -2.490 8.594 -0.005 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.019 11.013 0.770 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.746 8.980 2.178 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.649 9.997 3.091 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.158 11.646 3.067 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.044 11.729 1.320 1.00 0.00 H new ATOM 469 N GLY A 29 0.698 9.631 2.354 1.00 0.00 N ATOM 470 CA GLY A 29 1.931 8.971 2.741 1.00 0.00 C ATOM 471 C GLY A 29 1.760 7.503 3.122 1.00 0.00 C ATOM 472 O GLY A 29 2.612 6.946 3.813 1.00 0.00 O ATOM 0 H GLY A 29 0.428 10.417 2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.642 9.041 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.367 9.506 3.585 1.00 0.00 H new ATOM 476 N CYS A 30 0.675 6.861 2.675 1.00 0.00 N ATOM 477 CA CYS A 30 0.450 5.455 2.990 1.00 0.00 C ATOM 478 C CYS A 30 1.510 4.579 2.325 1.00 0.00 C ATOM 479 O CYS A 30 1.689 4.629 1.108 1.00 0.00 O ATOM 480 CB CYS A 30 -0.937 5.016 2.521 1.00 0.00 C ATOM 481 SG CYS A 30 -1.613 3.613 3.438 1.00 0.00 S ATOM 0 H CYS A 30 -0.051 7.291 2.101 1.00 0.00 H new ATOM 0 HA CYS A 30 0.517 5.338 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.623 5.859 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.886 4.755 1.464 1.00 0.00 H new ATOM 486 N PRO A 31 2.230 3.762 3.112 1.00 0.00 N ATOM 487 CA PRO A 31 3.268 2.881 2.581 1.00 0.00 C ATOM 488 C PRO A 31 2.693 1.623 1.941 1.00 0.00 C ATOM 489 O PRO A 31 1.626 1.158 2.334 1.00 0.00 O ATOM 490 CB PRO A 31 4.083 2.523 3.822 1.00 0.00 C ATOM 491 CG PRO A 31 3.100 2.569 4.941 1.00 0.00 C ATOM 492 CD PRO A 31 2.091 3.630 4.577 1.00 0.00 C ATOM 0 HA PRO A 31 3.847 3.359 1.791 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.533 1.535 3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.897 3.230 3.980 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.616 1.601 5.073 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.594 2.809 5.882 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.080 3.334 4.858 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.300 4.572 5.085 1.00 0.00 H new ATOM 500 N PHE A 32 3.423 1.094 0.954 1.00 0.00 N ATOM 501 CA PHE A 32 3.049 -0.121 0.213 1.00 0.00 C ATOM 502 C PHE A 32 2.617 0.216 -1.205 1.00 0.00 C ATOM 503 O PHE A 32 2.174 1.329 -1.484 1.00 0.00 O ATOM 504 CB PHE A 32 1.947 -0.925 0.919 1.00 0.00 C ATOM 505 CG PHE A 32 2.371 -1.444 2.262 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.601 -2.056 2.413 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.550 -1.312 3.371 1.00 0.00 C ATOM 508 CE1 PHE A 32 4.011 -2.527 3.644 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.951 -1.783 4.606 1.00 0.00 C ATOM 510 CZ PHE A 32 3.185 -2.393 4.744 1.00 0.00 C ATOM 0 H PHE A 32 4.304 1.502 0.641 1.00 0.00 H new ATOM 0 HA PHE A 32 3.941 -0.746 0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.066 -0.295 1.040 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.655 -1.764 0.287 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.250 -2.167 1.557 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.586 -0.836 3.268 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.976 -3.000 3.748 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.302 -1.675 5.463 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.502 -2.763 5.708 1.00 0.00 H new ATOM 520 N LYS A 33 2.755 -0.753 -2.102 1.00 0.00 N ATOM 521 CA LYS A 33 2.375 -0.556 -3.495 1.00 0.00 C ATOM 522 C LYS A 33 0.893 -0.851 -3.685 1.00 0.00 C ATOM 523 O LYS A 33 0.486 -2.008 -3.793 1.00 0.00 O ATOM 524 CB LYS A 33 3.212 -1.446 -4.417 1.00 0.00 C ATOM 525 CG LYS A 33 2.826 -1.348 -5.884 1.00 0.00 C ATOM 526 CD LYS A 33 3.477 -0.147 -6.552 1.00 0.00 C ATOM 527 CE LYS A 33 3.979 -0.487 -7.946 1.00 0.00 C ATOM 528 NZ LYS A 33 4.211 0.734 -8.766 1.00 0.00 N ATOM 0 H LYS A 33 3.126 -1.679 -1.891 1.00 0.00 H new ATOM 0 HA LYS A 33 2.564 0.485 -3.757 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.263 -1.178 -4.309 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.113 -2.482 -4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.124 -2.260 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.742 -1.272 -5.972 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.758 0.670 -6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.308 0.204 -5.941 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.906 -1.054 -7.869 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.254 -1.128 -8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.553 0.459 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.321 1.263 -8.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.922 1.334 -8.302 1.00 0.00 H new ATOM 542 N HIS A 34 0.089 0.204 -3.722 1.00 0.00 N ATOM 543 CA HIS A 34 -1.349 0.060 -3.894 1.00 0.00 C ATOM 544 C HIS A 34 -1.731 0.178 -5.365 1.00 0.00 C ATOM 545 O HIS A 34 -2.200 1.223 -5.814 1.00 0.00 O ATOM 546 CB HIS A 34 -2.091 1.120 -3.074 1.00 0.00 C ATOM 547 CG HIS A 34 -1.498 1.365 -1.718 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.283 1.986 -1.506 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.979 1.060 -0.486 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.068 2.032 -0.182 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.068 1.486 0.480 1.00 0.00 N ATOM 0 H HIS A 34 0.409 1.168 -3.635 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.637 -0.929 -3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.098 2.057 -3.631 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.130 0.812 -2.955 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.341 2.346 -2.228 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.918 0.566 -0.286 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.809 2.460 0.280 1.00 0.00 H new ATOM 559 N SER A 35 -1.529 -0.904 -6.111 1.00 0.00 N ATOM 560 CA SER A 35 -1.855 -0.924 -7.532 1.00 0.00 C ATOM 561 C SER A 35 -3.339 -1.204 -7.746 1.00 0.00 C ATOM 562 O SER A 35 -3.980 -1.866 -6.929 1.00 0.00 O ATOM 563 CB SER A 35 -1.015 -1.981 -8.254 1.00 0.00 C ATOM 564 OG SER A 35 0.138 -1.404 -8.841 1.00 0.00 O ATOM 0 H SER A 35 -1.141 -1.778 -5.755 1.00 0.00 H new ATOM 0 HA SER A 35 -1.626 0.058 -7.946 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.718 -2.757 -7.549 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.616 -2.463 -9.025 1.00 0.00 H new ATOM 0 HG SER A 35 0.658 -2.100 -9.294 1.00 0.00 H new ATOM 570 N ASP A 36 -3.880 -0.694 -8.847 1.00 0.00 N ATOM 571 CA ASP A 36 -5.290 -0.890 -9.168 1.00 0.00 C ATOM 572 C ASP A 36 -6.183 -0.290 -8.086 1.00 0.00 C ATOM 573 O ASP A 36 -5.746 -0.073 -6.956 1.00 0.00 O ATOM 574 CB ASP A 36 -5.596 -2.380 -9.331 1.00 0.00 C ATOM 575 CG ASP A 36 -5.575 -2.820 -10.781 1.00 0.00 C ATOM 576 OD1 ASP A 36 -6.402 -3.677 -11.154 1.00 0.00 O ATOM 577 OD2 ASP A 36 -4.731 -2.304 -11.545 1.00 0.00 O ATOM 0 H ASP A 36 -3.364 -0.142 -9.532 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.497 -0.379 -10.109 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.866 -2.962 -8.767 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.575 -2.596 -8.903 1.00 0.00 H new ATOM 582 N ASN A 37 -7.435 -0.022 -8.441 1.00 0.00 N ATOM 583 CA ASN A 37 -8.391 0.552 -7.501 1.00 0.00 C ATOM 584 C ASN A 37 -9.655 -0.298 -7.424 1.00 0.00 C ATOM 585 O ASN A 37 -10.047 -0.748 -6.348 1.00 0.00 O ATOM 586 CB ASN A 37 -8.746 1.983 -7.914 1.00 0.00 C ATOM 587 CG ASN A 37 -7.949 3.020 -7.147 1.00 0.00 C ATOM 588 OD1 ASN A 37 -7.960 3.043 -5.917 1.00 0.00 O ATOM 589 ND2 ASN A 37 -7.251 3.886 -7.874 1.00 0.00 N ATOM 0 H ASN A 37 -7.812 -0.193 -9.373 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.928 0.571 -6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.564 2.106 -8.982 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -9.810 2.152 -7.750 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.695 4.607 -7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.271 3.830 -8.892 1.00 0.00 H new ATOM 596 N THR A 38 -10.290 -0.513 -8.572 1.00 0.00 N ATOM 597 CA THR A 38 -11.511 -1.308 -8.633 1.00 0.00 C ATOM 598 C THR A 38 -11.665 -1.964 -10.002 1.00 0.00 C ATOM 599 O THR A 38 -11.157 -1.458 -11.004 1.00 0.00 O ATOM 600 CB THR A 38 -12.730 -0.435 -8.334 1.00 0.00 C ATOM 601 OG1 THR A 38 -12.519 0.337 -7.164 1.00 0.00 O ATOM 602 CG2 THR A 38 -14.002 -1.231 -8.135 1.00 0.00 C ATOM 0 H THR A 38 -9.979 -0.148 -9.472 1.00 0.00 H new ATOM 0 HA THR A 38 -11.441 -2.092 -7.879 1.00 0.00 H new ATOM 0 HB THR A 38 -12.852 0.201 -9.211 1.00 0.00 H new ATOM 0 HG1 THR A 38 -13.309 0.890 -6.990 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.828 -0.551 -7.927 1.00 0.00 H new ATOM 0 HG22 THR A 38 -14.220 -1.800 -9.039 1.00 0.00 H new ATOM 0 HG23 THR A 38 -13.875 -1.916 -7.296 1.00 0.00 H new ATOM 610 N THR A 39 -12.368 -3.091 -10.038 1.00 0.00 N ATOM 611 CA THR A 39 -12.588 -3.813 -11.286 1.00 0.00 C ATOM 612 C THR A 39 -13.990 -3.549 -11.827 1.00 0.00 C ATOM 613 O THR A 39 -14.906 -4.345 -11.620 1.00 0.00 O ATOM 614 CB THR A 39 -12.387 -5.315 -11.072 1.00 0.00 C ATOM 615 OG1 THR A 39 -11.422 -5.553 -10.064 1.00 0.00 O ATOM 616 CG2 THR A 39 -11.938 -6.041 -12.321 1.00 0.00 C ATOM 0 H THR A 39 -12.795 -3.524 -9.219 1.00 0.00 H new ATOM 0 HA THR A 39 -11.862 -3.456 -12.017 1.00 0.00 H new ATOM 0 HB THR A 39 -13.364 -5.700 -10.780 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.309 -6.519 -9.941 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.814 -7.101 -12.101 1.00 0.00 H new ATOM 0 HG22 THR A 39 -12.688 -5.918 -13.103 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.988 -5.628 -12.661 1.00 0.00 H new ATOM 624 N ALA A 40 -14.147 -2.428 -12.522 1.00 0.00 N ATOM 625 CA ALA A 40 -15.438 -2.061 -13.094 1.00 0.00 C ATOM 626 C ALA A 40 -15.288 -0.922 -14.096 1.00 0.00 C ATOM 627 O ALA A 40 -14.371 -0.107 -13.993 1.00 0.00 O ATOM 628 CB ALA A 40 -16.412 -1.673 -11.993 1.00 0.00 C ATOM 0 H ALA A 40 -13.399 -1.759 -12.703 1.00 0.00 H new ATOM 0 HA ALA A 40 -15.833 -2.928 -13.624 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -17.371 -1.402 -12.435 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -16.550 -2.516 -11.316 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -16.014 -0.823 -11.438 1.00 0.00 H new ATOM 634 N THR A 41 -16.195 -0.871 -15.065 1.00 0.00 N ATOM 635 CA THR A 41 -16.164 0.169 -16.087 1.00 0.00 C ATOM 636 C THR A 41 -17.000 1.373 -15.664 1.00 0.00 C ATOM 637 O THR A 41 -17.942 1.187 -14.865 1.00 0.00 O ATOM 638 CB THR A 41 -16.680 -0.381 -17.418 1.00 0.00 C ATOM 639 OG1 THR A 41 -18.019 -0.823 -17.294 1.00 0.00 O ATOM 640 CG2 THR A 41 -15.860 -1.541 -17.942 1.00 0.00 C ATOM 641 OXT THR A 41 -16.705 2.492 -16.134 1.00 0.00 O ATOM 0 H THR A 41 -16.961 -1.537 -15.164 1.00 0.00 H new ATOM 0 HA THR A 41 -15.130 0.492 -16.210 1.00 0.00 H new ATOM 0 HB THR A 41 -16.603 0.447 -18.123 1.00 0.00 H new ATOM 0 HG1 THR A 41 -18.330 -1.169 -18.156 1.00 0.00 H new ATOM 0 HG21 THR A 41 -16.278 -1.884 -18.888 1.00 0.00 H new ATOM 0 HG22 THR A 41 -14.830 -1.218 -18.096 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.880 -2.357 -17.219 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.313 2.014 2.010 1.00 0.00 ZN