USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=11 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=-3.6!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -155:sc= -0.54 (180deg=0) USER MOD Single : A 1 MET CE :methyl -167:sc= 0 (180deg=-0.0734) 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 X(o=0,f=-0.011) USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= -0.285 (180deg=-0.548) 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+ 154:sc= -0.0783 (180deg=-0.405) 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= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.886 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.451 -0.606 12.880 1.00 0.00 N ATOM 2 CA MET A 1 13.809 -0.386 11.455 1.00 0.00 C ATOM 3 C MET A 1 13.855 1.101 11.121 1.00 0.00 C ATOM 4 O MET A 1 13.017 1.877 11.580 1.00 0.00 O ATOM 5 CB MET A 1 12.775 -1.097 10.577 1.00 0.00 C ATOM 6 CG MET A 1 13.358 -2.225 9.743 1.00 0.00 C ATOM 7 SD MET A 1 12.238 -3.629 9.593 1.00 0.00 S ATOM 8 CE MET A 1 12.367 -4.341 11.231 1.00 0.00 C ATOM 0 H1 MET A 1 13.427 -1.627 13.078 1.00 0.00 H new ATOM 0 H2 MET A 1 14.160 -0.151 13.490 1.00 0.00 H new ATOM 0 H3 MET A 1 12.515 -0.195 13.070 1.00 0.00 H new ATOM 0 HA MET A 1 14.803 -0.793 11.268 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.985 -1.497 11.212 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.311 -0.367 9.913 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.598 -1.849 8.748 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.293 -2.558 10.193 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.921 -5.336 11.231 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.417 -4.414 11.515 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.841 -3.708 11.945 1.00 0.00 H new ATOM 20 N ASP A 2 14.839 1.493 10.318 1.00 0.00 N ATOM 21 CA ASP A 2 14.996 2.887 9.921 1.00 0.00 C ATOM 22 C ASP A 2 15.014 3.020 8.403 1.00 0.00 C ATOM 23 O ASP A 2 14.070 3.531 7.802 1.00 0.00 O ATOM 24 CB ASP A 2 16.282 3.466 10.517 1.00 0.00 C ATOM 25 CG ASP A 2 16.007 4.538 11.552 1.00 0.00 C ATOM 26 OD1 ASP A 2 16.637 5.614 11.475 1.00 0.00 O ATOM 27 OD2 ASP A 2 15.162 4.302 12.441 1.00 0.00 O ATOM 0 H ASP A 2 15.541 0.863 9.929 1.00 0.00 H new ATOM 0 HA ASP A 2 14.144 3.449 10.304 1.00 0.00 H new ATOM 0 HB2 ASP A 2 16.861 2.663 10.974 1.00 0.00 H new ATOM 0 HB3 ASP A 2 16.893 3.885 9.718 1.00 0.00 H new ATOM 32 N LYS A 3 16.095 2.555 7.794 1.00 0.00 N ATOM 33 CA LYS A 3 16.244 2.618 6.344 1.00 0.00 C ATOM 34 C LYS A 3 15.355 1.583 5.661 1.00 0.00 C ATOM 35 O LYS A 3 15.572 0.379 5.798 1.00 0.00 O ATOM 36 CB LYS A 3 17.707 2.395 5.952 1.00 0.00 C ATOM 37 CG LYS A 3 18.475 3.685 5.709 1.00 0.00 C ATOM 38 CD LYS A 3 19.623 3.849 6.693 1.00 0.00 C ATOM 39 CE LYS A 3 20.635 4.871 6.203 1.00 0.00 C ATOM 40 NZ LYS A 3 21.151 5.720 7.313 1.00 0.00 N ATOM 0 H LYS A 3 16.884 2.129 8.281 1.00 0.00 H new ATOM 0 HA LYS A 3 15.934 3.609 6.012 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.204 1.829 6.740 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.744 1.784 5.050 1.00 0.00 H new ATOM 0 HG2 LYS A 3 18.864 3.691 4.691 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.797 4.534 5.796 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.232 4.159 7.662 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.117 2.889 6.841 1.00 0.00 H new ATOM 0 HE2 LYS A 3 21.467 4.356 5.723 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.173 5.505 5.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 21.838 6.404 6.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 20.361 6.231 7.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 21.615 5.118 8.023 1.00 0.00 H new ATOM 54 N ILE A 4 14.356 2.060 4.928 1.00 0.00 N ATOM 55 CA ILE A 4 13.433 1.176 4.222 1.00 0.00 C ATOM 56 C ILE A 4 13.384 1.511 2.735 1.00 0.00 C ATOM 57 O ILE A 4 12.885 2.566 2.342 1.00 0.00 O ATOM 58 CB ILE A 4 11.996 1.251 4.799 1.00 0.00 C ATOM 59 CG1 ILE A 4 11.853 2.424 5.774 1.00 0.00 C ATOM 60 CG2 ILE A 4 11.632 -0.057 5.488 1.00 0.00 C ATOM 61 CD1 ILE A 4 11.873 3.778 5.099 1.00 0.00 C ATOM 0 H ILE A 4 14.163 3.054 4.806 1.00 0.00 H new ATOM 0 HA ILE A 4 13.812 0.163 4.360 1.00 0.00 H new ATOM 0 HB ILE A 4 11.308 1.415 3.970 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.919 2.316 6.325 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.661 2.379 6.504 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.620 0.012 5.888 1.00 0.00 H new ATOM 0 HG22 ILE A 4 11.683 -0.874 4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.332 -0.246 6.302 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.767 4.561 5.850 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.818 3.907 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.049 3.843 4.389 1.00 0.00 H new ATOM 73 N ASN A 5 13.900 0.606 1.911 1.00 0.00 N ATOM 74 CA ASN A 5 13.906 0.806 0.467 1.00 0.00 C ATOM 75 C ASN A 5 12.513 0.560 -0.107 1.00 0.00 C ATOM 76 O ASN A 5 11.849 -0.407 0.262 1.00 0.00 O ATOM 77 CB ASN A 5 14.922 -0.127 -0.197 1.00 0.00 C ATOM 78 CG ASN A 5 15.951 0.627 -1.017 1.00 0.00 C ATOM 79 OD1 ASN A 5 16.680 1.471 -0.496 1.00 0.00 O ATOM 80 ND2 ASN A 5 16.013 0.326 -2.308 1.00 0.00 N ATOM 0 H ASN A 5 14.319 -0.272 2.218 1.00 0.00 H new ATOM 0 HA ASN A 5 14.193 1.837 0.262 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.430 -0.711 0.570 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.396 -0.833 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 5 16.685 0.801 -2.911 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.389 -0.381 -2.697 1.00 0.00 H new ATOM 87 N PRO A 6 12.045 1.430 -1.021 1.00 0.00 N ATOM 88 CA PRO A 6 10.719 1.299 -1.633 1.00 0.00 C ATOM 89 C PRO A 6 10.381 -0.138 -2.023 1.00 0.00 C ATOM 90 O PRO A 6 9.209 -0.506 -2.109 1.00 0.00 O ATOM 91 CB PRO A 6 10.829 2.181 -2.873 1.00 0.00 C ATOM 92 CG PRO A 6 11.795 3.248 -2.487 1.00 0.00 C ATOM 93 CD PRO A 6 12.769 2.613 -1.527 1.00 0.00 C ATOM 0 HA PRO A 6 9.923 1.588 -0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.186 1.614 -3.733 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.862 2.602 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.312 3.639 -3.363 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.280 4.087 -2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.696 2.331 -2.026 1.00 0.00 H new ATOM 0 HD3 PRO A 6 13.036 3.294 -0.719 1.00 0.00 H new ATOM 101 N ASP A 7 11.409 -0.946 -2.256 1.00 0.00 N ATOM 102 CA ASP A 7 11.211 -2.340 -2.634 1.00 0.00 C ATOM 103 C ASP A 7 10.534 -3.132 -1.514 1.00 0.00 C ATOM 104 O ASP A 7 10.025 -4.230 -1.747 1.00 0.00 O ATOM 105 CB ASP A 7 12.549 -2.987 -2.993 1.00 0.00 C ATOM 106 CG ASP A 7 13.547 -2.928 -1.853 1.00 0.00 C ATOM 107 OD1 ASP A 7 14.731 -2.628 -2.116 1.00 0.00 O ATOM 108 OD2 ASP A 7 13.146 -3.181 -0.698 1.00 0.00 O ATOM 0 H ASP A 7 12.386 -0.660 -2.190 1.00 0.00 H new ATOM 0 HA ASP A 7 10.556 -2.358 -3.505 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.382 -4.027 -3.272 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.969 -2.486 -3.865 1.00 0.00 H new ATOM 113 N TRP A 8 10.530 -2.583 -0.299 1.00 0.00 N ATOM 114 CA TRP A 8 9.914 -3.266 0.836 1.00 0.00 C ATOM 115 C TRP A 8 8.395 -3.108 0.813 1.00 0.00 C ATOM 116 O TRP A 8 7.657 -4.090 0.892 1.00 0.00 O ATOM 117 CB TRP A 8 10.493 -2.748 2.166 1.00 0.00 C ATOM 118 CG TRP A 8 9.791 -1.543 2.732 1.00 0.00 C ATOM 119 CD1 TRP A 8 10.096 -0.229 2.517 1.00 0.00 C ATOM 120 CD2 TRP A 8 8.667 -1.550 3.619 1.00 0.00 C ATOM 121 NE1 TRP A 8 9.227 0.578 3.210 1.00 0.00 N ATOM 122 CE2 TRP A 8 8.341 -0.210 3.894 1.00 0.00 C ATOM 123 CE3 TRP A 8 7.905 -2.562 4.205 1.00 0.00 C ATOM 124 CZ2 TRP A 8 7.284 0.144 4.731 1.00 0.00 C ATOM 125 CZ3 TRP A 8 6.859 -2.212 5.034 1.00 0.00 C ATOM 126 CH2 TRP A 8 6.555 -0.869 5.290 1.00 0.00 C ATOM 0 H TRP A 8 10.942 -1.677 -0.078 1.00 0.00 H new ATOM 0 HA TRP A 8 10.145 -4.328 0.752 1.00 0.00 H new ATOM 0 HB2 TRP A 8 10.454 -3.552 2.901 1.00 0.00 H new ATOM 0 HB3 TRP A 8 11.544 -2.502 2.017 1.00 0.00 H new ATOM 0 HD1 TRP A 8 10.903 0.124 1.893 1.00 0.00 H new ATOM 0 HE1 TRP A 8 9.240 1.598 3.214 1.00 0.00 H new ATOM 0 HE3 TRP A 8 8.130 -3.601 4.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.050 1.179 4.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.264 -2.987 5.494 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.728 -0.629 5.942 1.00 0.00 H new ATOM 137 N ALA A 9 7.936 -1.868 0.700 1.00 0.00 N ATOM 138 CA ALA A 9 6.508 -1.588 0.669 1.00 0.00 C ATOM 139 C ALA A 9 5.852 -2.226 -0.550 1.00 0.00 C ATOM 140 O ALA A 9 4.733 -2.732 -0.475 1.00 0.00 O ATOM 141 CB ALA A 9 6.268 -0.086 0.684 1.00 0.00 C ATOM 0 H ALA A 9 8.531 -1.043 0.629 1.00 0.00 H new ATOM 0 HA ALA A 9 6.053 -2.024 1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.196 0.111 0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.696 0.342 1.591 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.739 0.367 -0.188 1.00 0.00 H new ATOM 147 N LYS A 10 6.555 -2.198 -1.673 1.00 0.00 N ATOM 148 CA LYS A 10 6.039 -2.772 -2.909 1.00 0.00 C ATOM 149 C LYS A 10 5.929 -4.292 -2.814 1.00 0.00 C ATOM 150 O LYS A 10 5.296 -4.927 -3.658 1.00 0.00 O ATOM 151 CB LYS A 10 6.925 -2.385 -4.093 1.00 0.00 C ATOM 152 CG LYS A 10 6.175 -2.320 -5.416 1.00 0.00 C ATOM 153 CD LYS A 10 6.908 -3.074 -6.513 1.00 0.00 C ATOM 154 CE LYS A 10 8.010 -2.227 -7.130 1.00 0.00 C ATOM 155 NZ LYS A 10 7.466 -1.034 -7.835 1.00 0.00 N ATOM 0 H LYS A 10 7.484 -1.784 -1.755 1.00 0.00 H new ATOM 0 HA LYS A 10 5.039 -2.368 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.380 -1.415 -3.894 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.737 -3.106 -4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.177 -2.740 -5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.048 -1.279 -5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.337 -3.989 -6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.200 -3.372 -7.287 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.699 -1.904 -6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.584 -2.833 -7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.220 -0.588 -8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.693 -1.326 -8.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.104 -0.353 -7.137 1.00 0.00 H new ATOM 169 N ASP A 11 6.543 -4.875 -1.788 1.00 0.00 N ATOM 170 CA ASP A 11 6.498 -6.320 -1.603 1.00 0.00 C ATOM 171 C ASP A 11 5.486 -6.709 -0.528 1.00 0.00 C ATOM 172 O ASP A 11 5.253 -7.891 -0.282 1.00 0.00 O ATOM 173 CB ASP A 11 7.883 -6.852 -1.231 1.00 0.00 C ATOM 174 CG ASP A 11 8.746 -7.123 -2.448 1.00 0.00 C ATOM 175 OD1 ASP A 11 8.180 -7.329 -3.543 1.00 0.00 O ATOM 176 OD2 ASP A 11 9.986 -7.130 -2.307 1.00 0.00 O ATOM 0 H ASP A 11 7.074 -4.372 -1.077 1.00 0.00 H new ATOM 0 HA ASP A 11 6.184 -6.767 -2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.385 -6.130 -0.587 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.773 -7.771 -0.655 1.00 0.00 H new ATOM 181 N ILE A 12 4.887 -5.708 0.112 1.00 0.00 N ATOM 182 CA ILE A 12 3.906 -5.951 1.159 1.00 0.00 C ATOM 183 C ILE A 12 2.583 -5.246 0.844 1.00 0.00 C ATOM 184 O ILE A 12 2.491 -4.022 0.925 1.00 0.00 O ATOM 185 CB ILE A 12 4.443 -5.480 2.528 1.00 0.00 C ATOM 186 CG1 ILE A 12 5.603 -6.374 2.974 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.342 -5.474 3.580 1.00 0.00 C ATOM 188 CD1 ILE A 12 6.834 -5.602 3.394 1.00 0.00 C ATOM 0 H ILE A 12 5.066 -4.722 -0.078 1.00 0.00 H new ATOM 0 HA ILE A 12 3.724 -7.025 1.203 1.00 0.00 H new ATOM 0 HB ILE A 12 4.805 -4.458 2.418 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.273 -6.996 3.806 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.867 -7.047 2.158 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.751 -5.138 4.533 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.545 -4.799 3.269 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.941 -6.481 3.692 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.615 -6.299 3.697 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.189 -5.001 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.586 -4.949 4.231 1.00 0.00 H new ATOM 200 N PRO A 13 1.540 -6.011 0.474 1.00 0.00 N ATOM 201 CA PRO A 13 0.225 -5.446 0.143 1.00 0.00 C ATOM 202 C PRO A 13 -0.405 -4.711 1.322 1.00 0.00 C ATOM 203 O PRO A 13 -0.478 -5.238 2.432 1.00 0.00 O ATOM 204 CB PRO A 13 -0.619 -6.672 -0.229 1.00 0.00 C ATOM 205 CG PRO A 13 0.368 -7.746 -0.537 1.00 0.00 C ATOM 206 CD PRO A 13 1.554 -7.477 0.341 1.00 0.00 C ATOM 0 HA PRO A 13 0.297 -4.706 -0.654 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.274 -6.963 0.592 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.257 -6.465 -1.088 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.052 -8.732 -0.336 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.649 -7.728 -1.590 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.461 -7.971 1.308 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.480 -7.833 -0.111 1.00 0.00 H new ATOM 214 N CYS A 14 -0.867 -3.493 1.065 1.00 0.00 N ATOM 215 CA CYS A 14 -1.503 -2.677 2.091 1.00 0.00 C ATOM 216 C CYS A 14 -2.821 -3.297 2.535 1.00 0.00 C ATOM 217 O CYS A 14 -3.605 -3.765 1.709 1.00 0.00 O ATOM 218 CB CYS A 14 -1.748 -1.258 1.584 1.00 0.00 C ATOM 219 SG CYS A 14 -2.392 -0.135 2.846 1.00 0.00 S ATOM 0 H CYS A 14 -0.812 -3.047 0.149 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.827 -2.634 2.945 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.813 -0.855 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.450 -1.296 0.751 1.00 0.00 H new ATOM 224 N ARG A 15 -3.063 -3.306 3.842 1.00 0.00 N ATOM 225 CA ARG A 15 -4.290 -3.879 4.383 1.00 0.00 C ATOM 226 C ARG A 15 -5.516 -3.272 3.702 1.00 0.00 C ATOM 227 O ARG A 15 -6.574 -3.891 3.651 1.00 0.00 O ATOM 228 CB ARG A 15 -4.360 -3.647 5.892 1.00 0.00 C ATOM 229 CG ARG A 15 -3.703 -4.750 6.701 1.00 0.00 C ATOM 230 CD ARG A 15 -3.455 -4.318 8.137 1.00 0.00 C ATOM 231 NE ARG A 15 -2.349 -5.054 8.746 1.00 0.00 N ATOM 232 CZ ARG A 15 -1.065 -4.781 8.526 1.00 0.00 C ATOM 233 NH1 ARG A 15 -0.721 -3.790 7.714 1.00 0.00 N ATOM 234 NH2 ARG A 15 -0.123 -5.499 9.122 1.00 0.00 N ATOM 0 H ARG A 15 -2.428 -2.925 4.544 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.282 -4.951 4.189 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.880 -2.697 6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.405 -3.560 6.191 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.337 -5.636 6.691 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.758 -5.029 6.236 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.238 -3.250 8.162 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.360 -4.473 8.724 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.575 -5.823 9.377 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.442 -3.233 7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.264 -3.585 7.549 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.382 -6.261 9.749 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.861 -5.290 8.953 1.00 0.00 H new ATOM 248 N ASN A 16 -5.357 -2.068 3.163 1.00 0.00 N ATOM 249 CA ASN A 16 -6.441 -1.396 2.463 1.00 0.00 C ATOM 250 C ASN A 16 -6.889 -2.228 1.273 1.00 0.00 C ATOM 251 O ASN A 16 -8.066 -2.535 1.122 1.00 0.00 O ATOM 252 CB ASN A 16 -5.994 -0.012 1.984 1.00 0.00 C ATOM 253 CG ASN A 16 -6.523 1.105 2.856 1.00 0.00 C ATOM 254 OD1 ASN A 16 -7.491 1.779 2.506 1.00 0.00 O ATOM 255 ND2 ASN A 16 -5.885 1.310 3.998 1.00 0.00 N ATOM 0 H ASN A 16 -4.486 -1.538 3.199 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.275 -1.277 3.154 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.905 0.029 1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.333 0.141 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.192 2.051 4.628 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.087 0.727 4.248 1.00 0.00 H new ATOM 262 N ILE A 17 -5.929 -2.591 0.435 1.00 0.00 N ATOM 263 CA ILE A 17 -6.204 -3.399 -0.749 1.00 0.00 C ATOM 264 C ILE A 17 -6.546 -4.835 -0.364 1.00 0.00 C ATOM 265 O ILE A 17 -7.285 -5.521 -1.067 1.00 0.00 O ATOM 266 CB ILE A 17 -5.001 -3.432 -1.718 1.00 0.00 C ATOM 267 CG1 ILE A 17 -4.295 -2.075 -1.766 1.00 0.00 C ATOM 268 CG2 ILE A 17 -5.456 -3.843 -3.109 1.00 0.00 C ATOM 269 CD1 ILE A 17 -5.218 -0.925 -2.096 1.00 0.00 C ATOM 0 H ILE A 17 -4.948 -2.338 0.552 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.053 -2.931 -1.248 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.288 -4.169 -1.349 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.823 -1.886 -0.802 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.498 -2.115 -2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.598 -3.862 -3.782 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -5.906 -4.835 -3.066 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.190 -3.127 -3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.649 0.005 -2.113 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -5.671 -1.091 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.001 -0.858 -1.340 1.00 0.00 H new ATOM 281 N THR A 18 -5.983 -5.286 0.749 1.00 0.00 N ATOM 282 CA THR A 18 -6.206 -6.649 1.226 1.00 0.00 C ATOM 283 C THR A 18 -7.559 -6.797 1.929 1.00 0.00 C ATOM 284 O THR A 18 -8.224 -7.825 1.801 1.00 0.00 O ATOM 285 CB THR A 18 -5.067 -7.057 2.170 1.00 0.00 C ATOM 286 OG1 THR A 18 -3.943 -7.501 1.432 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.438 -8.161 3.140 1.00 0.00 C ATOM 0 H THR A 18 -5.367 -4.729 1.341 1.00 0.00 H new ATOM 0 HA THR A 18 -6.219 -7.310 0.359 1.00 0.00 H new ATOM 0 HB THR A 18 -4.843 -6.158 2.745 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.226 -7.755 2.050 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.581 -8.393 3.773 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.271 -7.834 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.729 -9.052 2.583 1.00 0.00 H new ATOM 295 N ILE A 19 -7.947 -5.779 2.689 1.00 0.00 N ATOM 296 CA ILE A 19 -9.204 -5.812 3.432 1.00 0.00 C ATOM 297 C ILE A 19 -10.309 -5.050 2.706 1.00 0.00 C ATOM 298 O ILE A 19 -11.392 -5.584 2.463 1.00 0.00 O ATOM 299 CB ILE A 19 -9.010 -5.213 4.848 1.00 0.00 C ATOM 300 CG1 ILE A 19 -8.260 -6.200 5.740 1.00 0.00 C ATOM 301 CG2 ILE A 19 -10.340 -4.833 5.489 1.00 0.00 C ATOM 302 CD1 ILE A 19 -6.755 -6.107 5.616 1.00 0.00 C ATOM 0 H ILE A 19 -7.410 -4.920 2.808 1.00 0.00 H new ATOM 0 HA ILE A 19 -9.505 -6.856 3.513 1.00 0.00 H new ATOM 0 HB ILE A 19 -8.421 -4.302 4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -8.542 -6.025 6.778 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.575 -7.213 5.491 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -10.160 -4.417 6.480 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -10.843 -4.091 4.870 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -10.968 -5.719 5.576 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.290 -6.837 6.278 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.461 -6.312 4.586 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.428 -5.105 5.894 1.00 0.00 H new ATOM 314 N TYR A 20 -10.035 -3.795 2.391 1.00 0.00 N ATOM 315 CA TYR A 20 -11.008 -2.940 1.724 1.00 0.00 C ATOM 316 C TYR A 20 -10.973 -3.111 0.208 1.00 0.00 C ATOM 317 O TYR A 20 -11.870 -2.643 -0.494 1.00 0.00 O ATOM 318 CB TYR A 20 -10.733 -1.475 2.075 1.00 0.00 C ATOM 319 CG TYR A 20 -10.410 -1.243 3.538 1.00 0.00 C ATOM 320 CD1 TYR A 20 -11.078 -1.940 4.536 1.00 0.00 C ATOM 321 CD2 TYR A 20 -9.436 -0.325 3.920 1.00 0.00 C ATOM 322 CE1 TYR A 20 -10.788 -1.732 5.870 1.00 0.00 C ATOM 323 CE2 TYR A 20 -9.141 -0.112 5.253 1.00 0.00 C ATOM 324 CZ TYR A 20 -9.820 -0.817 6.224 1.00 0.00 C ATOM 325 OH TYR A 20 -9.528 -0.607 7.552 1.00 0.00 O ATOM 0 H TYR A 20 -9.142 -3.342 2.587 1.00 0.00 H new ATOM 0 HA TYR A 20 -11.998 -3.233 2.073 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.901 -1.116 1.468 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.604 -0.878 1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.838 -2.658 4.264 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -8.902 0.230 3.162 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -11.317 -2.284 6.633 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.382 0.603 5.533 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.822 0.068 7.629 1.00 0.00 H new ATOM 335 N GLY A 21 -9.929 -3.756 -0.300 1.00 0.00 N ATOM 336 CA GLY A 21 -9.805 -3.934 -1.734 1.00 0.00 C ATOM 337 C GLY A 21 -9.447 -2.634 -2.431 1.00 0.00 C ATOM 338 O GLY A 21 -9.409 -2.569 -3.660 1.00 0.00 O ATOM 0 H GLY A 21 -9.171 -4.157 0.252 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.040 -4.682 -1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.743 -4.316 -2.136 1.00 0.00 H new ATOM 342 N TYR A 22 -9.192 -1.593 -1.638 1.00 0.00 N ATOM 343 CA TYR A 22 -8.844 -0.282 -2.168 1.00 0.00 C ATOM 344 C TYR A 22 -8.148 0.557 -1.103 1.00 0.00 C ATOM 345 O TYR A 22 -8.507 0.496 0.074 1.00 0.00 O ATOM 346 CB TYR A 22 -10.110 0.444 -2.633 1.00 0.00 C ATOM 347 CG TYR A 22 -10.911 1.024 -1.484 1.00 0.00 C ATOM 348 CD1 TYR A 22 -10.585 2.262 -0.944 1.00 0.00 C ATOM 349 CD2 TYR A 22 -11.973 0.324 -0.926 1.00 0.00 C ATOM 350 CE1 TYR A 22 -11.294 2.787 0.119 1.00 0.00 C ATOM 351 CE2 TYR A 22 -12.690 0.844 0.136 1.00 0.00 C ATOM 352 CZ TYR A 22 -12.346 2.074 0.655 1.00 0.00 C ATOM 353 OH TYR A 22 -13.056 2.593 1.713 1.00 0.00 O ATOM 0 H TYR A 22 -9.221 -1.637 -0.619 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.168 -0.420 -3.011 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.833 1.246 -3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -10.737 -0.250 -3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.763 2.824 -1.363 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -12.243 -0.641 -1.328 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -11.026 3.750 0.528 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.516 0.289 0.557 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.764 1.967 1.970 1.00 0.00 H new ATOM 363 N CYS A 23 -7.178 1.361 -1.515 1.00 0.00 N ATOM 364 CA CYS A 23 -6.478 2.228 -0.579 1.00 0.00 C ATOM 365 C CYS A 23 -6.630 3.687 -0.988 1.00 0.00 C ATOM 366 O CYS A 23 -5.723 4.273 -1.580 1.00 0.00 O ATOM 367 CB CYS A 23 -4.997 1.873 -0.486 1.00 0.00 C ATOM 368 SG CYS A 23 -4.128 2.790 0.806 1.00 0.00 S ATOM 0 H CYS A 23 -6.860 1.431 -2.482 1.00 0.00 H new ATOM 0 HA CYS A 23 -6.928 2.078 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.897 0.805 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.521 2.071 -1.446 1.00 0.00 H new ATOM 373 N LYS A 24 -7.779 4.272 -0.669 1.00 0.00 N ATOM 374 CA LYS A 24 -8.041 5.667 -1.006 1.00 0.00 C ATOM 375 C LYS A 24 -6.963 6.578 -0.424 1.00 0.00 C ATOM 376 O LYS A 24 -6.759 7.695 -0.899 1.00 0.00 O ATOM 377 CB LYS A 24 -9.418 6.089 -0.492 1.00 0.00 C ATOM 378 CG LYS A 24 -10.549 5.766 -1.454 1.00 0.00 C ATOM 379 CD LYS A 24 -11.847 6.439 -1.038 1.00 0.00 C ATOM 380 CE LYS A 24 -13.033 5.895 -1.819 1.00 0.00 C ATOM 381 NZ LYS A 24 -12.974 6.280 -3.256 1.00 0.00 N ATOM 0 H LYS A 24 -8.542 3.804 -0.179 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.024 5.763 -2.092 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -9.609 5.594 0.460 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.412 7.162 -0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.276 6.090 -2.459 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.695 4.687 -1.495 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.012 6.286 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.768 7.514 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.056 4.809 -1.735 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -13.959 6.268 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.800 5.890 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.978 7.317 -3.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -12.103 5.902 -3.681 1.00 0.00 H new ATOM 395 N LYS A 25 -6.274 6.090 0.605 1.00 0.00 N ATOM 396 CA LYS A 25 -5.216 6.858 1.250 1.00 0.00 C ATOM 397 C LYS A 25 -3.872 6.639 0.555 1.00 0.00 C ATOM 398 O LYS A 25 -2.854 7.183 0.979 1.00 0.00 O ATOM 399 CB LYS A 25 -5.102 6.476 2.729 1.00 0.00 C ATOM 400 CG LYS A 25 -6.435 6.131 3.384 1.00 0.00 C ATOM 401 CD LYS A 25 -6.396 4.765 4.053 1.00 0.00 C ATOM 402 CE LYS A 25 -6.231 4.887 5.559 1.00 0.00 C ATOM 403 NZ LYS A 25 -6.568 3.617 6.260 1.00 0.00 N ATOM 0 H LYS A 25 -6.431 5.166 1.009 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.477 7.913 1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.431 5.622 2.823 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.644 7.302 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.685 6.892 4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.224 6.146 2.633 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.315 4.223 3.829 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.573 4.181 3.642 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.203 5.167 5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.871 5.687 5.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.856 3.826 7.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.349 3.143 5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.735 2.994 6.270 1.00 0.00 H new ATOM 417 N GLU A 26 -3.869 5.846 -0.518 1.00 0.00 N ATOM 418 CA GLU A 26 -2.640 5.576 -1.259 1.00 0.00 C ATOM 419 C GLU A 26 -1.992 6.886 -1.705 1.00 0.00 C ATOM 420 O GLU A 26 -0.769 7.019 -1.694 1.00 0.00 O ATOM 421 CB GLU A 26 -2.930 4.675 -2.466 1.00 0.00 C ATOM 422 CG GLU A 26 -1.756 4.524 -3.425 1.00 0.00 C ATOM 423 CD GLU A 26 -2.198 4.223 -4.843 1.00 0.00 C ATOM 424 OE1 GLU A 26 -3.330 4.606 -5.207 1.00 0.00 O ATOM 425 OE2 GLU A 26 -1.412 3.604 -5.592 1.00 0.00 O ATOM 0 H GLU A 26 -4.699 5.383 -0.890 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.944 5.054 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.222 3.688 -2.107 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.782 5.080 -3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.166 5.441 -3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.105 3.724 -3.073 1.00 0.00 H new ATOM 432 N LYS A 27 -2.823 7.855 -2.079 1.00 0.00 N ATOM 433 CA LYS A 27 -2.329 9.160 -2.506 1.00 0.00 C ATOM 434 C LYS A 27 -1.650 9.879 -1.341 1.00 0.00 C ATOM 435 O LYS A 27 -0.906 10.840 -1.538 1.00 0.00 O ATOM 436 CB LYS A 27 -3.477 10.010 -3.056 1.00 0.00 C ATOM 437 CG LYS A 27 -3.472 10.128 -4.571 1.00 0.00 C ATOM 438 CD LYS A 27 -4.383 9.095 -5.213 1.00 0.00 C ATOM 439 CE LYS A 27 -5.736 9.690 -5.568 1.00 0.00 C ATOM 440 NZ LYS A 27 -5.625 10.723 -6.635 1.00 0.00 N ATOM 0 H LYS A 27 -3.839 7.761 -2.095 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.595 9.010 -3.298 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.425 9.577 -2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.420 11.008 -2.622 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.794 11.128 -4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.456 10.000 -4.944 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.910 8.700 -6.113 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.521 8.256 -4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.406 8.897 -5.899 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.182 10.134 -4.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.525 10.787 -7.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.407 11.644 -6.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.865 10.460 -7.295 1.00 0.00 H new ATOM 454 N GLU A 28 -1.903 9.391 -0.128 1.00 0.00 N ATOM 455 CA GLU A 28 -1.319 9.957 1.074 1.00 0.00 C ATOM 456 C GLU A 28 -0.038 9.213 1.413 1.00 0.00 C ATOM 457 O GLU A 28 0.347 8.281 0.706 1.00 0.00 O ATOM 458 CB GLU A 28 -2.304 9.877 2.242 1.00 0.00 C ATOM 459 CG GLU A 28 -3.575 10.682 2.021 1.00 0.00 C ATOM 460 CD GLU A 28 -3.790 11.740 3.085 1.00 0.00 C ATOM 461 OE1 GLU A 28 -4.127 11.372 4.230 1.00 0.00 O ATOM 462 OE2 GLU A 28 -3.621 12.938 2.774 1.00 0.00 O ATOM 0 H GLU A 28 -2.517 8.595 0.043 1.00 0.00 H new ATOM 0 HA GLU A 28 -1.090 11.008 0.896 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -2.569 8.834 2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.811 10.232 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.532 11.160 1.042 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.430 10.007 2.008 1.00 0.00 H new ATOM 469 N GLY A 29 0.624 9.623 2.484 1.00 0.00 N ATOM 470 CA GLY A 29 1.861 8.975 2.883 1.00 0.00 C ATOM 471 C GLY A 29 1.704 7.493 3.218 1.00 0.00 C ATOM 472 O GLY A 29 2.560 6.924 3.895 1.00 0.00 O ATOM 0 H GLY A 29 0.329 10.392 3.085 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.590 9.080 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.267 9.493 3.752 1.00 0.00 H new ATOM 476 N CYS A 30 0.626 6.858 2.748 1.00 0.00 N ATOM 477 CA CYS A 30 0.410 5.441 3.015 1.00 0.00 C ATOM 478 C CYS A 30 1.474 4.590 2.327 1.00 0.00 C ATOM 479 O CYS A 30 1.646 4.669 1.110 1.00 0.00 O ATOM 480 CB CYS A 30 -0.974 5.008 2.529 1.00 0.00 C ATOM 481 SG CYS A 30 -1.670 3.615 3.443 1.00 0.00 S ATOM 0 H CYS A 30 -0.101 7.301 2.187 1.00 0.00 H new ATOM 0 HA CYS A 30 0.478 5.292 4.093 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.656 5.855 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.911 4.742 1.474 1.00 0.00 H new ATOM 486 N PRO A 31 2.204 3.761 3.092 1.00 0.00 N ATOM 487 CA PRO A 31 3.245 2.900 2.536 1.00 0.00 C ATOM 488 C PRO A 31 2.674 1.643 1.893 1.00 0.00 C ATOM 489 O PRO A 31 1.595 1.190 2.266 1.00 0.00 O ATOM 490 CB PRO A 31 4.080 2.539 3.762 1.00 0.00 C ATOM 491 CG PRO A 31 3.109 2.552 4.893 1.00 0.00 C ATOM 492 CD PRO A 31 2.073 3.594 4.553 1.00 0.00 C ATOM 0 HA PRO A 31 3.808 3.392 1.743 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.546 1.560 3.650 1.00 0.00 H new ATOM 0 HB3 PRO A 31 4.884 3.258 3.921 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.648 1.573 5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.609 2.793 5.831 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.071 3.266 4.829 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.259 4.530 5.080 1.00 0.00 H new ATOM 500 N PHE A 32 3.420 1.100 0.926 1.00 0.00 N ATOM 501 CA PHE A 32 3.049 -0.117 0.186 1.00 0.00 C ATOM 502 C PHE A 32 2.625 0.214 -1.236 1.00 0.00 C ATOM 503 O PHE A 32 2.188 1.328 -1.523 1.00 0.00 O ATOM 504 CB PHE A 32 1.940 -0.914 0.888 1.00 0.00 C ATOM 505 CG PHE A 32 2.350 -1.422 2.239 1.00 0.00 C ATOM 506 CD1 PHE A 32 3.563 -2.065 2.398 1.00 0.00 C ATOM 507 CD2 PHE A 32 1.536 -1.250 3.346 1.00 0.00 C ATOM 508 CE1 PHE A 32 3.961 -2.529 3.634 1.00 0.00 C ATOM 509 CE2 PHE A 32 1.926 -1.713 4.588 1.00 0.00 C ATOM 510 CZ PHE A 32 3.142 -2.354 4.733 1.00 0.00 C ATOM 0 H PHE A 32 4.312 1.497 0.629 1.00 0.00 H new ATOM 0 HA PHE A 32 3.941 -0.743 0.157 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.058 -0.282 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.653 -1.758 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.208 -2.206 1.543 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.586 -0.748 3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 32 4.912 -3.029 3.743 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.282 -1.574 5.444 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.451 -2.717 5.702 1.00 0.00 H new ATOM 520 N LYS A 33 2.762 -0.762 -2.126 1.00 0.00 N ATOM 521 CA LYS A 33 2.389 -0.571 -3.522 1.00 0.00 C ATOM 522 C LYS A 33 0.904 -0.853 -3.718 1.00 0.00 C ATOM 523 O LYS A 33 0.492 -2.005 -3.856 1.00 0.00 O ATOM 524 CB LYS A 33 3.223 -1.475 -4.433 1.00 0.00 C ATOM 525 CG LYS A 33 2.797 -1.441 -5.893 1.00 0.00 C ATOM 526 CD LYS A 33 3.109 -0.097 -6.536 1.00 0.00 C ATOM 527 CE LYS A 33 3.815 -0.267 -7.871 1.00 0.00 C ATOM 528 NZ LYS A 33 3.924 1.021 -8.611 1.00 0.00 N ATOM 0 H LYS A 33 3.127 -1.689 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 33 2.588 0.467 -3.790 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.270 -1.178 -4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.157 -2.500 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.307 -2.234 -6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.728 -1.640 -5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.184 0.461 -6.681 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.735 0.492 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.812 -0.675 -7.705 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.272 -0.990 -8.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.412 0.861 -9.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.972 1.399 -8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.465 1.704 -8.042 1.00 0.00 H new ATOM 542 N HIS A 34 0.106 0.207 -3.724 1.00 0.00 N ATOM 543 CA HIS A 34 -1.334 0.076 -3.897 1.00 0.00 C ATOM 544 C HIS A 34 -1.715 0.193 -5.369 1.00 0.00 C ATOM 545 O HIS A 34 -2.172 1.243 -5.821 1.00 0.00 O ATOM 546 CB HIS A 34 -2.068 1.145 -3.082 1.00 0.00 C ATOM 547 CG HIS A 34 -1.473 1.393 -1.726 1.00 0.00 C ATOM 548 ND1 HIS A 34 -0.260 2.017 -1.518 1.00 0.00 N ATOM 549 CD2 HIS A 34 -1.952 1.087 -0.494 1.00 0.00 C ATOM 550 CE1 HIS A 34 -0.045 2.066 -0.193 1.00 0.00 C ATOM 551 NE2 HIS A 34 -1.041 1.518 0.470 1.00 0.00 N ATOM 0 H HIS A 34 0.432 1.167 -3.611 1.00 0.00 H new ATOM 0 HA HIS A 34 -1.630 -0.910 -3.539 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -2.069 2.079 -3.644 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -3.109 0.845 -2.962 1.00 0.00 H new ATOM 0 HD1 HIS A 34 0.362 2.377 -2.241 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.889 0.589 -0.292 1.00 0.00 H new ATOM 0 HE1 HIS A 34 0.831 2.499 0.268 1.00 0.00 H new ATOM 559 N SER A 35 -1.523 -0.892 -6.114 1.00 0.00 N ATOM 560 CA SER A 35 -1.849 -0.910 -7.535 1.00 0.00 C ATOM 561 C SER A 35 -3.356 -0.828 -7.749 1.00 0.00 C ATOM 562 O SER A 35 -4.078 -1.802 -7.536 1.00 0.00 O ATOM 563 CB SER A 35 -1.297 -2.177 -8.191 1.00 0.00 C ATOM 564 OG SER A 35 -1.813 -2.339 -9.501 1.00 0.00 O ATOM 0 H SER A 35 -1.144 -1.769 -5.757 1.00 0.00 H new ATOM 0 HA SER A 35 -1.387 -0.039 -7.999 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.209 -2.126 -8.229 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.555 -3.046 -7.585 1.00 0.00 H new ATOM 0 HG SER A 35 -1.444 -3.155 -9.899 1.00 0.00 H new ATOM 570 N ASP A 36 -3.827 0.341 -8.171 1.00 0.00 N ATOM 571 CA ASP A 36 -5.250 0.552 -8.415 1.00 0.00 C ATOM 572 C ASP A 36 -5.470 1.314 -9.719 1.00 0.00 C ATOM 573 O ASP A 36 -4.524 1.590 -10.457 1.00 0.00 O ATOM 574 CB ASP A 36 -5.880 1.317 -7.250 1.00 0.00 C ATOM 575 CG ASP A 36 -6.496 0.393 -6.218 1.00 0.00 C ATOM 576 OD1 ASP A 36 -7.225 -0.539 -6.614 1.00 0.00 O ATOM 577 OD2 ASP A 36 -6.249 0.603 -5.010 1.00 0.00 O ATOM 0 H ASP A 36 -3.243 1.158 -8.351 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.728 -0.424 -8.500 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.121 1.936 -6.772 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.646 1.991 -7.633 1.00 0.00 H new ATOM 582 N ASN A 37 -6.726 1.652 -9.996 1.00 0.00 N ATOM 583 CA ASN A 37 -7.069 2.383 -11.211 1.00 0.00 C ATOM 584 C ASN A 37 -6.509 3.802 -11.169 1.00 0.00 C ATOM 585 O ASN A 37 -6.086 4.341 -12.191 1.00 0.00 O ATOM 586 CB ASN A 37 -8.588 2.424 -11.394 1.00 0.00 C ATOM 587 CG ASN A 37 -9.076 1.401 -12.400 1.00 0.00 C ATOM 588 OD1 ASN A 37 -9.832 0.491 -12.061 1.00 0.00 O ATOM 589 ND2 ASN A 37 -8.644 1.545 -13.648 1.00 0.00 N ATOM 0 H ASN A 37 -7.521 1.432 -9.397 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.623 1.862 -12.058 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.072 2.245 -10.434 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -8.885 3.421 -11.720 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.939 0.886 -14.369 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.018 2.314 -13.885 1.00 0.00 H new ATOM 596 N THR A 38 -6.509 4.399 -9.982 1.00 0.00 N ATOM 597 CA THR A 38 -6.000 5.753 -9.807 1.00 0.00 C ATOM 598 C THR A 38 -6.803 6.747 -10.643 1.00 0.00 C ATOM 599 O THR A 38 -7.380 6.386 -11.668 1.00 0.00 O ATOM 600 CB THR A 38 -4.520 5.814 -10.190 1.00 0.00 C ATOM 601 OG1 THR A 38 -3.751 4.976 -9.346 1.00 0.00 O ATOM 602 CG2 THR A 38 -3.931 7.206 -10.112 1.00 0.00 C ATOM 0 H THR A 38 -6.856 3.965 -9.127 1.00 0.00 H new ATOM 0 HA THR A 38 -6.105 6.026 -8.757 1.00 0.00 H new ATOM 0 HB THR A 38 -4.479 5.481 -11.227 1.00 0.00 H new ATOM 0 HG1 THR A 38 -2.808 5.026 -9.607 1.00 0.00 H new ATOM 0 HG21 THR A 38 -2.879 7.173 -10.397 1.00 0.00 H new ATOM 0 HG22 THR A 38 -4.470 7.868 -10.790 1.00 0.00 H new ATOM 0 HG23 THR A 38 -4.019 7.582 -9.093 1.00 0.00 H new ATOM 610 N THR A 39 -6.835 7.998 -10.198 1.00 0.00 N ATOM 611 CA THR A 39 -7.567 9.043 -10.905 1.00 0.00 C ATOM 612 C THR A 39 -9.054 8.709 -10.977 1.00 0.00 C ATOM 613 O THR A 39 -9.474 7.874 -11.779 1.00 0.00 O ATOM 614 CB THR A 39 -7.005 9.223 -12.316 1.00 0.00 C ATOM 615 OG1 THR A 39 -5.595 9.082 -12.315 1.00 0.00 O ATOM 616 CG2 THR A 39 -7.331 10.571 -12.922 1.00 0.00 C ATOM 0 H THR A 39 -6.363 8.314 -9.351 1.00 0.00 H new ATOM 0 HA THR A 39 -7.447 9.975 -10.352 1.00 0.00 H new ATOM 0 HB THR A 39 -7.479 8.448 -12.918 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.254 9.199 -13.226 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.903 10.633 -13.923 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.413 10.691 -12.982 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.912 11.361 -12.299 1.00 0.00 H new ATOM 624 N ALA A 40 -9.845 9.365 -10.135 1.00 0.00 N ATOM 625 CA ALA A 40 -11.284 9.138 -10.104 1.00 0.00 C ATOM 626 C ALA A 40 -12.043 10.441 -9.883 1.00 0.00 C ATOM 627 O ALA A 40 -11.591 11.318 -9.147 1.00 0.00 O ATOM 628 CB ALA A 40 -11.635 8.130 -9.018 1.00 0.00 C ATOM 0 H ALA A 40 -9.513 10.059 -9.465 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.583 8.735 -11.071 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -12.713 7.969 -9.005 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -11.130 7.186 -9.221 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -11.314 8.512 -8.049 1.00 0.00 H new ATOM 634 N THR A 41 -13.200 10.562 -10.526 1.00 0.00 N ATOM 635 CA THR A 41 -14.023 11.759 -10.402 1.00 0.00 C ATOM 636 C THR A 41 -13.270 12.991 -10.892 1.00 0.00 C ATOM 637 O THR A 41 -12.366 12.833 -11.740 1.00 0.00 O ATOM 638 CB THR A 41 -14.457 11.957 -8.948 1.00 0.00 C ATOM 639 OG1 THR A 41 -14.889 10.733 -8.382 1.00 0.00 O ATOM 640 CG2 THR A 41 -15.581 12.958 -8.791 1.00 0.00 C ATOM 641 OXT THR A 41 -13.590 14.104 -10.424 1.00 0.00 O ATOM 0 H THR A 41 -13.589 9.845 -11.139 1.00 0.00 H new ATOM 0 HA THR A 41 -14.909 11.626 -11.024 1.00 0.00 H new ATOM 0 HB THR A 41 -13.576 12.340 -8.433 1.00 0.00 H new ATOM 0 HG1 THR A 41 -15.161 10.880 -7.452 1.00 0.00 H new ATOM 0 HG21 THR A 41 -15.840 13.051 -7.736 1.00 0.00 H new ATOM 0 HG22 THR A 41 -15.261 13.927 -9.173 1.00 0.00 H new ATOM 0 HG23 THR A 41 -16.452 12.617 -9.350 1.00 0.00 H new TER 649 THR A 41 HETATM 650 ZN ZN A 42 -2.319 2.043 1.970 1.00 0.00 ZN