USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0685 (180deg=-0.434) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.156 F(o=-1.1,f=0.16) USER MOD Single : A 20 LYS NZ :NH3+ 154:sc= -0.272 (180deg=-1.46) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.36 K(o=-0.36,f=-1.5) USER MOD Single : A 25 THR OG1 : rot -79:sc= 0.917 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.185 F(o=-1.3,f=-0.19) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 147:sc= -0.049 (180deg=-1.28!) USER MOD Single : A 41 SER OG : rot -56:sc= 0.00111 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.682 29.983 16.644 1.00 0.00 N ATOM 2 CA GLY A 1 14.933 30.128 15.409 1.00 0.00 C ATOM 3 C GLY A 1 15.296 29.073 14.383 1.00 0.00 C ATOM 4 O GLY A 1 15.803 29.393 13.307 1.00 0.00 O ATOM 0 H1 GLY A 1 15.397 30.728 17.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 15.487 29.050 17.061 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.699 30.067 16.445 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.866 30.068 15.625 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.118 31.117 14.990 1.00 0.00 H new ATOM 8 N SER A 2 15.040 27.812 14.716 1.00 0.00 N ATOM 9 CA SER A 2 15.349 26.706 13.817 1.00 0.00 C ATOM 10 C SER A 2 14.152 26.377 12.929 1.00 0.00 C ATOM 11 O SER A 2 13.022 26.270 13.406 1.00 0.00 O ATOM 12 CB SER A 2 15.759 25.469 14.618 1.00 0.00 C ATOM 13 OG SER A 2 16.895 25.737 15.422 1.00 0.00 O ATOM 0 H SER A 2 14.619 27.531 15.602 1.00 0.00 H new ATOM 0 HA SER A 2 16.180 27.009 13.180 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.930 25.149 15.249 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.977 24.646 13.937 1.00 0.00 H new ATOM 0 HG SER A 2 17.137 24.932 15.926 1.00 0.00 H new ATOM 19 N SER A 3 14.410 26.218 11.635 1.00 0.00 N ATOM 20 CA SER A 3 13.354 25.904 10.679 1.00 0.00 C ATOM 21 C SER A 3 12.386 24.876 11.256 1.00 0.00 C ATOM 22 O SER A 3 12.795 23.929 11.925 1.00 0.00 O ATOM 23 CB SER A 3 13.958 25.378 9.375 1.00 0.00 C ATOM 24 OG SER A 3 14.571 26.421 8.639 1.00 0.00 O ATOM 0 H SER A 3 15.340 26.301 11.225 1.00 0.00 H new ATOM 0 HA SER A 3 12.801 26.820 10.472 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.694 24.605 9.597 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.179 24.912 8.772 1.00 0.00 H new ATOM 0 HG SER A 3 14.950 26.058 7.811 1.00 0.00 H new ATOM 30 N GLY A 4 11.098 25.072 10.991 1.00 0.00 N ATOM 31 CA GLY A 4 10.090 24.155 11.491 1.00 0.00 C ATOM 32 C GLY A 4 9.562 23.230 10.413 1.00 0.00 C ATOM 33 O GLY A 4 8.366 22.942 10.362 1.00 0.00 O ATOM 0 H GLY A 4 10.735 25.849 10.439 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.514 23.560 12.300 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.263 24.725 11.914 1.00 0.00 H new ATOM 37 N SER A 5 10.456 22.763 9.546 1.00 0.00 N ATOM 38 CA SER A 5 10.073 21.868 8.460 1.00 0.00 C ATOM 39 C SER A 5 11.103 20.758 8.282 1.00 0.00 C ATOM 40 O SER A 5 12.279 21.022 8.029 1.00 0.00 O ATOM 41 CB SER A 5 9.920 22.653 7.155 1.00 0.00 C ATOM 42 OG SER A 5 8.859 23.588 7.243 1.00 0.00 O ATOM 0 H SER A 5 11.450 22.990 9.575 1.00 0.00 H new ATOM 0 HA SER A 5 9.116 21.413 8.717 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.850 23.174 6.929 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.734 21.963 6.332 1.00 0.00 H new ATOM 0 HG SER A 5 8.783 24.077 6.397 1.00 0.00 H new ATOM 48 N SER A 6 10.653 19.514 8.415 1.00 0.00 N ATOM 49 CA SER A 6 11.536 18.362 8.272 1.00 0.00 C ATOM 50 C SER A 6 10.874 17.270 7.438 1.00 0.00 C ATOM 51 O SER A 6 9.816 16.754 7.797 1.00 0.00 O ATOM 52 CB SER A 6 11.914 17.810 9.648 1.00 0.00 C ATOM 53 OG SER A 6 12.816 16.723 9.531 1.00 0.00 O ATOM 0 H SER A 6 9.682 19.278 8.622 1.00 0.00 H new ATOM 0 HA SER A 6 12.440 18.689 7.758 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.367 18.599 10.248 1.00 0.00 H new ATOM 0 HB3 SER A 6 11.015 17.486 10.173 1.00 0.00 H new ATOM 0 HG SER A 6 13.044 16.389 10.424 1.00 0.00 H new ATOM 59 N GLY A 7 11.505 16.924 6.320 1.00 0.00 N ATOM 60 CA GLY A 7 10.963 15.896 5.450 1.00 0.00 C ATOM 61 C GLY A 7 10.650 16.417 4.062 1.00 0.00 C ATOM 62 O GLY A 7 9.623 17.064 3.849 1.00 0.00 O ATOM 0 H GLY A 7 12.381 17.337 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.676 15.075 5.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.055 15.489 5.895 1.00 0.00 H new ATOM 66 N THR A 8 11.537 16.137 3.112 1.00 0.00 N ATOM 67 CA THR A 8 11.351 16.584 1.737 1.00 0.00 C ATOM 68 C THR A 8 11.691 15.475 0.748 1.00 0.00 C ATOM 69 O THR A 8 12.712 14.801 0.882 1.00 0.00 O ATOM 70 CB THR A 8 12.219 17.818 1.426 1.00 0.00 C ATOM 71 OG1 THR A 8 13.596 17.529 1.693 1.00 0.00 O ATOM 72 CG2 THR A 8 11.777 19.014 2.256 1.00 0.00 C ATOM 0 H THR A 8 12.391 15.603 3.270 1.00 0.00 H new ATOM 0 HA THR A 8 10.300 16.852 1.631 1.00 0.00 H new ATOM 0 HB THR A 8 12.098 18.063 0.371 1.00 0.00 H new ATOM 0 HG1 THR A 8 14.141 18.318 1.491 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.405 19.873 2.019 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.737 19.250 2.029 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.872 18.777 3.316 1.00 0.00 H new ATOM 80 N GLY A 9 10.829 15.292 -0.248 1.00 0.00 N ATOM 81 CA GLY A 9 11.057 14.263 -1.246 1.00 0.00 C ATOM 82 C GLY A 9 9.768 13.762 -1.866 1.00 0.00 C ATOM 83 O GLY A 9 8.681 14.020 -1.348 1.00 0.00 O ATOM 0 H GLY A 9 9.978 15.838 -0.381 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.704 14.658 -2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.585 13.427 -0.788 1.00 0.00 H new ATOM 87 N GLU A 10 9.888 13.044 -2.978 1.00 0.00 N ATOM 88 CA GLU A 10 8.721 12.507 -3.670 1.00 0.00 C ATOM 89 C GLU A 10 8.144 11.312 -2.917 1.00 0.00 C ATOM 90 O GLU A 10 8.760 10.248 -2.852 1.00 0.00 O ATOM 91 CB GLU A 10 9.092 12.095 -5.096 1.00 0.00 C ATOM 92 CG GLU A 10 10.061 13.049 -5.773 1.00 0.00 C ATOM 93 CD GLU A 10 9.591 14.490 -5.725 1.00 0.00 C ATOM 94 OE1 GLU A 10 9.833 15.160 -4.699 1.00 0.00 O ATOM 95 OE2 GLU A 10 8.981 14.948 -6.714 1.00 0.00 O ATOM 0 H GLU A 10 10.780 12.821 -3.419 1.00 0.00 H new ATOM 0 HA GLU A 10 7.963 13.289 -3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.532 11.098 -5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.183 12.029 -5.694 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.036 12.973 -5.292 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.194 12.749 -6.812 1.00 0.00 H new ATOM 102 N LYS A 11 6.957 11.496 -2.349 1.00 0.00 N ATOM 103 CA LYS A 11 6.294 10.434 -1.601 1.00 0.00 C ATOM 104 C LYS A 11 4.877 10.207 -2.118 1.00 0.00 C ATOM 105 O LYS A 11 3.926 10.061 -1.349 1.00 0.00 O ATOM 106 CB LYS A 11 6.256 10.780 -0.110 1.00 0.00 C ATOM 107 CG LYS A 11 6.139 12.269 0.165 1.00 0.00 C ATOM 108 CD LYS A 11 4.702 12.748 0.048 1.00 0.00 C ATOM 109 CE LYS A 11 4.632 14.194 -0.417 1.00 0.00 C ATOM 110 NZ LYS A 11 4.922 15.147 0.690 1.00 0.00 N ATOM 0 H LYS A 11 6.434 12.371 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 11 6.864 9.515 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.413 10.266 0.352 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.160 10.401 0.366 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.515 12.486 1.165 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.765 12.820 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.162 12.113 -0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.205 12.651 1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.345 14.350 -1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.641 14.398 -0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.864 16.122 0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.227 15.016 1.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.878 14.970 1.059 1.00 0.00 H new ATOM 124 N PRO A 12 4.731 10.175 -3.451 1.00 0.00 N ATOM 125 CA PRO A 12 3.433 9.964 -4.099 1.00 0.00 C ATOM 126 C PRO A 12 2.915 8.543 -3.910 1.00 0.00 C ATOM 127 O PRO A 12 1.753 8.252 -4.196 1.00 0.00 O ATOM 128 CB PRO A 12 3.728 10.234 -5.577 1.00 0.00 C ATOM 129 CG PRO A 12 5.182 9.952 -5.731 1.00 0.00 C ATOM 130 CD PRO A 12 5.820 10.342 -4.427 1.00 0.00 C ATOM 0 HA PRO A 12 2.658 10.606 -3.680 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.130 9.592 -6.224 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.494 11.264 -5.846 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.354 8.898 -5.950 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.605 10.522 -6.558 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.673 9.705 -4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.185 11.369 -4.450 1.00 0.00 H new ATOM 138 N TYR A 13 3.783 7.661 -3.426 1.00 0.00 N ATOM 139 CA TYR A 13 3.413 6.269 -3.201 1.00 0.00 C ATOM 140 C TYR A 13 2.652 6.113 -1.887 1.00 0.00 C ATOM 141 O TYR A 13 3.223 5.728 -0.867 1.00 0.00 O ATOM 142 CB TYR A 13 4.660 5.383 -3.189 1.00 0.00 C ATOM 143 CG TYR A 13 5.400 5.362 -4.507 1.00 0.00 C ATOM 144 CD1 TYR A 13 6.101 6.477 -4.951 1.00 0.00 C ATOM 145 CD2 TYR A 13 5.400 4.227 -5.308 1.00 0.00 C ATOM 146 CE1 TYR A 13 6.778 6.462 -6.155 1.00 0.00 C ATOM 147 CE2 TYR A 13 6.075 4.202 -6.513 1.00 0.00 C ATOM 148 CZ TYR A 13 6.762 5.322 -6.933 1.00 0.00 C ATOM 149 OH TYR A 13 7.436 5.303 -8.132 1.00 0.00 O ATOM 0 H TYR A 13 4.748 7.886 -3.182 1.00 0.00 H new ATOM 0 HA TYR A 13 2.761 5.957 -4.017 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.336 5.732 -2.408 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.370 4.365 -2.928 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.117 7.370 -4.344 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.863 3.348 -4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.317 7.338 -6.486 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.065 3.311 -7.123 1.00 0.00 H new ATOM 0 HH TYR A 13 7.326 4.426 -8.555 1.00 0.00 H new ATOM 159 N LYS A 14 1.359 6.416 -1.921 1.00 0.00 N ATOM 160 CA LYS A 14 0.517 6.309 -0.736 1.00 0.00 C ATOM 161 C LYS A 14 -0.462 5.146 -0.867 1.00 0.00 C ATOM 162 O LYS A 14 -1.009 4.900 -1.942 1.00 0.00 O ATOM 163 CB LYS A 14 -0.252 7.613 -0.511 1.00 0.00 C ATOM 164 CG LYS A 14 -1.522 7.720 -1.336 1.00 0.00 C ATOM 165 CD LYS A 14 -2.734 7.230 -0.561 1.00 0.00 C ATOM 166 CE LYS A 14 -3.407 8.364 0.197 1.00 0.00 C ATOM 167 NZ LYS A 14 -4.032 9.353 -0.725 1.00 0.00 N ATOM 0 H LYS A 14 0.871 6.738 -2.757 1.00 0.00 H new ATOM 0 HA LYS A 14 1.163 6.123 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.507 7.697 0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.398 8.454 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.676 8.757 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.413 7.136 -2.250 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.448 6.777 -1.249 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.429 6.453 0.140 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.168 7.955 0.861 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.672 8.867 0.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.783 9.869 -0.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.310 10.026 -1.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.440 8.856 -1.542 1.00 0.00 H new ATOM 181 N CYS A 15 -0.679 4.434 0.234 1.00 0.00 N ATOM 182 CA CYS A 15 -1.592 3.298 0.243 1.00 0.00 C ATOM 183 C CYS A 15 -3.013 3.739 -0.096 1.00 0.00 C ATOM 184 O CYS A 15 -3.690 4.364 0.718 1.00 0.00 O ATOM 185 CB CYS A 15 -1.572 2.611 1.610 1.00 0.00 C ATOM 186 SG CYS A 15 -1.920 0.824 1.550 1.00 0.00 S ATOM 0 H CYS A 15 -0.234 4.624 1.132 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.259 2.591 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.595 2.765 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.306 3.092 2.257 1.00 0.00 H new ATOM 191 N ASN A 16 -3.456 3.408 -1.305 1.00 0.00 N ATOM 192 CA ASN A 16 -4.796 3.770 -1.752 1.00 0.00 C ATOM 193 C ASN A 16 -5.859 3.095 -0.891 1.00 0.00 C ATOM 194 O ASN A 16 -7.001 3.548 -0.828 1.00 0.00 O ATOM 195 CB ASN A 16 -4.989 3.380 -3.219 1.00 0.00 C ATOM 196 CG ASN A 16 -3.829 3.820 -4.092 1.00 0.00 C ATOM 197 OD1 ASN A 16 -2.793 2.992 -4.158 1.00 0.00 O flip ATOM 198 ND2 ASN A 16 -3.865 4.890 -4.698 1.00 0.00 N flip ATOM 0 H ASN A 16 -2.907 2.890 -1.992 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.906 4.850 -1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.106 2.299 -3.292 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.911 3.826 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.683 5.495 -4.617 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.077 5.173 -5.281 1.00 0.00 H new ATOM 205 N GLU A 17 -5.473 2.009 -0.229 1.00 0.00 N ATOM 206 CA GLU A 17 -6.393 1.271 0.629 1.00 0.00 C ATOM 207 C GLU A 17 -6.724 2.069 1.887 1.00 0.00 C ATOM 208 O GLU A 17 -7.867 2.475 2.096 1.00 0.00 O ATOM 209 CB GLU A 17 -5.792 -0.083 1.014 1.00 0.00 C ATOM 210 CG GLU A 17 -5.667 -1.047 -0.153 1.00 0.00 C ATOM 211 CD GLU A 17 -5.659 -2.498 0.287 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.357 -2.823 1.271 1.00 0.00 O ATOM 213 OE2 GLU A 17 -4.956 -3.309 -0.351 1.00 0.00 O ATOM 0 H GLU A 17 -4.531 1.621 -0.270 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.315 1.106 0.072 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.806 0.077 1.449 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.411 -0.539 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.495 -0.885 -0.843 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.749 -0.832 -0.700 1.00 0.00 H new ATOM 220 N CYS A 18 -5.714 2.290 2.722 1.00 0.00 N ATOM 221 CA CYS A 18 -5.896 3.039 3.960 1.00 0.00 C ATOM 222 C CYS A 18 -5.551 4.512 3.761 1.00 0.00 C ATOM 223 O CYS A 18 -6.299 5.397 4.172 1.00 0.00 O ATOM 224 CB CYS A 18 -5.027 2.446 5.071 1.00 0.00 C ATOM 225 SG CYS A 18 -3.246 2.419 4.688 1.00 0.00 S ATOM 0 H CYS A 18 -4.761 1.961 2.564 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.944 2.966 4.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.183 3.020 5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.360 1.428 5.273 1.00 0.00 H new ATOM 230 N GLY A 19 -4.411 4.766 3.125 1.00 0.00 N ATOM 231 CA GLY A 19 -3.986 6.132 2.882 1.00 0.00 C ATOM 232 C GLY A 19 -2.725 6.492 3.643 1.00 0.00 C ATOM 233 O GLY A 19 -2.644 7.555 4.259 1.00 0.00 O ATOM 0 H GLY A 19 -3.775 4.050 2.774 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.815 6.271 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.786 6.814 3.168 1.00 0.00 H new ATOM 237 N LYS A 20 -1.738 5.603 3.603 1.00 0.00 N ATOM 238 CA LYS A 20 -0.475 5.831 4.294 1.00 0.00 C ATOM 239 C LYS A 20 0.585 6.358 3.332 1.00 0.00 C ATOM 240 O LYS A 20 0.841 5.759 2.288 1.00 0.00 O ATOM 241 CB LYS A 20 0.013 4.536 4.948 1.00 0.00 C ATOM 242 CG LYS A 20 0.994 4.761 6.085 1.00 0.00 C ATOM 243 CD LYS A 20 2.301 5.353 5.586 1.00 0.00 C ATOM 244 CE LYS A 20 3.471 4.943 6.467 1.00 0.00 C ATOM 245 NZ LYS A 20 3.514 5.727 7.732 1.00 0.00 N ATOM 0 H LYS A 20 -1.789 4.718 3.099 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.643 6.581 5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.847 3.983 5.326 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.486 3.912 4.190 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.550 5.429 6.823 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.191 3.815 6.589 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.483 5.025 4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.224 6.440 5.564 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.395 3.881 6.700 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.404 5.084 5.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.997 5.173 8.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.031 6.615 7.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.544 5.941 8.041 1.00 0.00 H new ATOM 259 N ALA A 21 1.199 7.480 3.692 1.00 0.00 N ATOM 260 CA ALA A 21 2.233 8.085 2.861 1.00 0.00 C ATOM 261 C ALA A 21 3.608 7.518 3.198 1.00 0.00 C ATOM 262 O ALA A 21 4.031 7.534 4.354 1.00 0.00 O ATOM 263 CB ALA A 21 2.228 9.597 3.030 1.00 0.00 C ATOM 0 H ALA A 21 0.999 7.988 4.553 1.00 0.00 H new ATOM 0 HA ALA A 21 2.015 7.846 1.820 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.005 10.036 2.404 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.257 9.993 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.419 9.847 4.074 1.00 0.00 H new ATOM 269 N PHE A 22 4.302 7.018 2.181 1.00 0.00 N ATOM 270 CA PHE A 22 5.629 6.444 2.369 1.00 0.00 C ATOM 271 C PHE A 22 6.674 7.219 1.572 1.00 0.00 C ATOM 272 O PHE A 22 6.363 7.832 0.551 1.00 0.00 O ATOM 273 CB PHE A 22 5.637 4.973 1.948 1.00 0.00 C ATOM 274 CG PHE A 22 4.520 4.171 2.553 1.00 0.00 C ATOM 275 CD1 PHE A 22 3.234 4.256 2.045 1.00 0.00 C ATOM 276 CD2 PHE A 22 4.758 3.332 3.630 1.00 0.00 C ATOM 277 CE1 PHE A 22 2.205 3.518 2.599 1.00 0.00 C ATOM 278 CE2 PHE A 22 3.732 2.591 4.188 1.00 0.00 C ATOM 279 CZ PHE A 22 2.454 2.686 3.673 1.00 0.00 C ATOM 0 H PHE A 22 3.967 6.999 1.218 1.00 0.00 H new ATOM 0 HA PHE A 22 5.880 6.512 3.427 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.569 4.914 0.862 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.590 4.527 2.233 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.033 4.906 1.206 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.755 3.256 4.038 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.207 3.592 2.192 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.930 1.939 5.026 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.651 2.111 4.109 1.00 0.00 H new ATOM 289 N SER A 23 7.916 7.186 2.047 1.00 0.00 N ATOM 290 CA SER A 23 9.007 7.888 1.382 1.00 0.00 C ATOM 291 C SER A 23 9.514 7.092 0.183 1.00 0.00 C ATOM 292 O SER A 23 9.968 7.665 -0.807 1.00 0.00 O ATOM 293 CB SER A 23 10.153 8.140 2.364 1.00 0.00 C ATOM 294 OG SER A 23 10.839 6.937 2.666 1.00 0.00 O ATOM 0 H SER A 23 8.191 6.681 2.889 1.00 0.00 H new ATOM 0 HA SER A 23 8.627 8.845 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.849 8.862 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.760 8.579 3.281 1.00 0.00 H new ATOM 0 HG SER A 23 11.568 7.125 3.294 1.00 0.00 H new ATOM 300 N GLN A 24 9.434 5.769 0.283 1.00 0.00 N ATOM 301 CA GLN A 24 9.886 4.894 -0.793 1.00 0.00 C ATOM 302 C GLN A 24 8.901 3.751 -1.014 1.00 0.00 C ATOM 303 O GLN A 24 8.133 3.396 -0.119 1.00 0.00 O ATOM 304 CB GLN A 24 11.273 4.334 -0.474 1.00 0.00 C ATOM 305 CG GLN A 24 12.029 3.847 -1.700 1.00 0.00 C ATOM 306 CD GLN A 24 12.293 4.955 -2.700 1.00 0.00 C ATOM 307 OE1 GLN A 24 12.247 6.138 -2.361 1.00 0.00 O ATOM 308 NE2 GLN A 24 12.571 4.577 -3.943 1.00 0.00 N ATOM 0 H GLN A 24 9.061 5.280 1.097 1.00 0.00 H new ATOM 0 HA GLN A 24 9.942 5.483 -1.708 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.862 5.105 0.023 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.169 3.509 0.230 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.978 3.411 -1.388 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.458 3.055 -2.184 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.599 3.585 -4.180 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.757 5.278 -4.660 1.00 0.00 H new ATOM 317 N THR A 25 8.928 3.177 -2.213 1.00 0.00 N ATOM 318 CA THR A 25 8.037 2.075 -2.553 1.00 0.00 C ATOM 319 C THR A 25 8.204 0.913 -1.580 1.00 0.00 C ATOM 320 O THR A 25 7.244 0.483 -0.941 1.00 0.00 O ATOM 321 CB THR A 25 8.289 1.571 -3.986 1.00 0.00 C ATOM 322 OG1 THR A 25 8.364 2.679 -4.890 1.00 0.00 O ATOM 323 CG2 THR A 25 7.184 0.623 -4.429 1.00 0.00 C ATOM 0 H THR A 25 9.558 3.457 -2.965 1.00 0.00 H new ATOM 0 HA THR A 25 7.019 2.459 -2.485 1.00 0.00 H new ATOM 0 HB THR A 25 9.236 1.031 -3.995 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.459 2.987 -5.105 1.00 0.00 H new ATOM 0 HG21 THR A 25 7.384 0.280 -5.444 1.00 0.00 H new ATOM 0 HG22 THR A 25 7.149 -0.234 -3.757 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.226 1.143 -4.404 1.00 0.00 H new ATOM 331 N SER A 26 9.429 0.409 -1.473 1.00 0.00 N ATOM 332 CA SER A 26 9.721 -0.706 -0.580 1.00 0.00 C ATOM 333 C SER A 26 8.966 -0.559 0.738 1.00 0.00 C ATOM 334 O SER A 26 8.488 -1.542 1.306 1.00 0.00 O ATOM 335 CB SER A 26 11.225 -0.792 -0.312 1.00 0.00 C ATOM 336 OG SER A 26 11.542 -1.943 0.451 1.00 0.00 O ATOM 0 H SER A 26 10.235 0.755 -1.993 1.00 0.00 H new ATOM 0 HA SER A 26 9.392 -1.624 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 26 11.765 -0.819 -1.258 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.555 0.102 0.218 1.00 0.00 H new ATOM 0 HG SER A 26 12.509 -1.976 0.607 1.00 0.00 H new ATOM 342 N LYS A 27 8.862 0.675 1.218 1.00 0.00 N ATOM 343 CA LYS A 27 8.165 0.954 2.468 1.00 0.00 C ATOM 344 C LYS A 27 6.670 0.682 2.329 1.00 0.00 C ATOM 345 O LYS A 27 6.081 -0.034 3.140 1.00 0.00 O ATOM 346 CB LYS A 27 8.392 2.407 2.890 1.00 0.00 C ATOM 347 CG LYS A 27 9.828 2.708 3.284 1.00 0.00 C ATOM 348 CD LYS A 27 10.252 1.904 4.502 1.00 0.00 C ATOM 349 CE LYS A 27 11.524 2.460 5.122 1.00 0.00 C ATOM 350 NZ LYS A 27 12.317 1.402 5.807 1.00 0.00 N ATOM 0 H LYS A 27 9.252 1.499 0.760 1.00 0.00 H new ATOM 0 HA LYS A 27 8.568 0.293 3.235 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.104 3.064 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.737 2.639 3.730 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.491 2.482 2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.933 3.772 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.452 1.913 5.242 1.00 0.00 H new ATOM 0 HD3 LYS A 27 10.410 0.864 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 27 12.133 2.925 4.346 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.268 3.242 5.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.176 1.822 6.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.746 0.975 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.584 0.669 5.120 1.00 0.00 H new ATOM 364 N LEU A 28 6.063 1.256 1.296 1.00 0.00 N ATOM 365 CA LEU A 28 4.636 1.074 1.050 1.00 0.00 C ATOM 366 C LEU A 28 4.272 -0.407 1.027 1.00 0.00 C ATOM 367 O LEU A 28 3.378 -0.848 1.748 1.00 0.00 O ATOM 368 CB LEU A 28 4.240 1.730 -0.274 1.00 0.00 C ATOM 369 CG LEU A 28 2.956 1.210 -0.922 1.00 0.00 C ATOM 370 CD1 LEU A 28 1.734 1.794 -0.230 1.00 0.00 C ATOM 371 CD2 LEU A 28 2.938 1.538 -2.408 1.00 0.00 C ATOM 0 H LEU A 28 6.536 1.851 0.616 1.00 0.00 H new ATOM 0 HA LEU A 28 4.088 1.551 1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.131 2.802 -0.107 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.059 1.599 -0.981 1.00 0.00 H new ATOM 0 HG LEU A 28 2.928 0.126 -0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.830 1.413 -0.705 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.740 1.508 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.755 2.881 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.017 1.161 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.990 2.618 -2.543 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.794 1.070 -2.894 1.00 0.00 H new ATOM 383 N ALA A 29 4.973 -1.170 0.194 1.00 0.00 N ATOM 384 CA ALA A 29 4.726 -2.602 0.080 1.00 0.00 C ATOM 385 C ALA A 29 4.806 -3.283 1.442 1.00 0.00 C ATOM 386 O ALA A 29 3.834 -3.881 1.905 1.00 0.00 O ATOM 387 CB ALA A 29 5.717 -3.233 -0.887 1.00 0.00 C ATOM 0 H ALA A 29 5.716 -0.820 -0.411 1.00 0.00 H new ATOM 0 HA ALA A 29 3.717 -2.742 -0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.521 -4.303 -0.962 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.609 -2.774 -1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.732 -3.075 -0.522 1.00 0.00 H new ATOM 393 N ARG A 30 5.969 -3.190 2.077 1.00 0.00 N ATOM 394 CA ARG A 30 6.176 -3.800 3.386 1.00 0.00 C ATOM 395 C ARG A 30 4.940 -3.631 4.265 1.00 0.00 C ATOM 396 O ARG A 30 4.703 -4.422 5.179 1.00 0.00 O ATOM 397 CB ARG A 30 7.393 -3.180 4.074 1.00 0.00 C ATOM 398 CG ARG A 30 8.115 -4.135 5.011 1.00 0.00 C ATOM 399 CD ARG A 30 9.044 -5.067 4.250 1.00 0.00 C ATOM 400 NE ARG A 30 10.353 -4.462 4.014 1.00 0.00 N ATOM 401 CZ ARG A 30 11.310 -4.401 4.933 1.00 0.00 C ATOM 402 NH1 ARG A 30 11.106 -4.905 6.143 1.00 0.00 N ATOM 403 NH2 ARG A 30 12.475 -3.835 4.643 1.00 0.00 N ATOM 0 H ARG A 30 6.783 -2.698 1.707 1.00 0.00 H new ATOM 0 HA ARG A 30 6.354 -4.865 3.239 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.092 -2.833 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.074 -2.303 4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.689 -3.565 5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.384 -4.722 5.567 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.168 -5.993 4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.590 -5.332 3.295 1.00 0.00 H new ATOM 0 HE ARG A 30 10.542 -4.065 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.212 -5.341 6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 30 11.843 -4.857 6.847 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.636 -3.446 3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.209 -3.789 5.349 1.00 0.00 H new ATOM 417 N HIS A 31 4.156 -2.595 3.983 1.00 0.00 N ATOM 418 CA HIS A 31 2.945 -2.322 4.749 1.00 0.00 C ATOM 419 C HIS A 31 1.734 -2.990 4.105 1.00 0.00 C ATOM 420 O HIS A 31 0.964 -3.677 4.775 1.00 0.00 O ATOM 421 CB HIS A 31 2.713 -0.815 4.857 1.00 0.00 C ATOM 422 CG HIS A 31 1.277 -0.443 5.057 1.00 0.00 C ATOM 423 ND1 HIS A 31 0.762 -0.060 6.278 1.00 0.00 N ATOM 424 CD2 HIS A 31 0.244 -0.395 4.184 1.00 0.00 C ATOM 425 CE1 HIS A 31 -0.525 0.206 6.147 1.00 0.00 C ATOM 426 NE2 HIS A 31 -0.865 0.011 4.885 1.00 0.00 N ATOM 0 H HIS A 31 4.338 -1.931 3.230 1.00 0.00 H new ATOM 0 HA HIS A 31 3.077 -2.734 5.750 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.300 -0.424 5.688 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.082 -0.333 3.952 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.292 0.007 7.147 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.284 -0.632 3.131 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.187 0.528 6.937 1.00 0.00 H new ATOM 434 N GLN A 32 1.573 -2.783 2.802 1.00 0.00 N ATOM 435 CA GLN A 32 0.454 -3.365 2.069 1.00 0.00 C ATOM 436 C GLN A 32 0.321 -4.854 2.371 1.00 0.00 C ATOM 437 O GLN A 32 -0.730 -5.452 2.141 1.00 0.00 O ATOM 438 CB GLN A 32 0.636 -3.151 0.565 1.00 0.00 C ATOM 439 CG GLN A 32 0.559 -1.692 0.145 1.00 0.00 C ATOM 440 CD GLN A 32 0.719 -1.507 -1.351 1.00 0.00 C ATOM 441 OE1 GLN A 32 1.648 -2.248 -1.944 1.00 0.00 O flip ATOM 442 NE2 GLN A 32 0.016 -0.706 -1.968 1.00 0.00 N flip ATOM 0 H GLN A 32 2.202 -2.217 2.232 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.459 -2.865 2.392 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.601 -3.557 0.263 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.129 -3.715 0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.399 -1.278 0.458 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.335 -1.127 0.662 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.686 -0.157 -1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.136 -0.592 -2.974 1.00 0.00 H new ATOM 451 N ARG A 33 1.393 -5.446 2.885 1.00 0.00 N ATOM 452 CA ARG A 33 1.396 -6.866 3.217 1.00 0.00 C ATOM 453 C ARG A 33 0.297 -7.192 4.224 1.00 0.00 C ATOM 454 O ARG A 33 -0.124 -8.342 4.347 1.00 0.00 O ATOM 455 CB ARG A 33 2.758 -7.277 3.781 1.00 0.00 C ATOM 456 CG ARG A 33 3.933 -6.634 3.063 1.00 0.00 C ATOM 457 CD ARG A 33 3.825 -6.802 1.555 1.00 0.00 C ATOM 458 NE ARG A 33 5.137 -6.875 0.917 1.00 0.00 N ATOM 459 CZ ARG A 33 5.874 -7.979 0.878 1.00 0.00 C ATOM 460 NH1 ARG A 33 5.431 -9.097 1.436 1.00 0.00 N ATOM 461 NH2 ARG A 33 7.058 -7.967 0.278 1.00 0.00 N ATOM 0 H ARG A 33 2.271 -4.965 3.081 1.00 0.00 H new ATOM 0 HA ARG A 33 1.205 -7.427 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.799 -7.012 4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.855 -8.361 3.720 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.975 -5.573 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.864 -7.080 3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.262 -7.708 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.264 -5.966 1.136 1.00 0.00 H new ATOM 0 HE ARG A 33 5.507 -6.032 0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.521 -9.111 1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.000 -9.943 1.404 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.402 -7.109 -0.154 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.623 -8.815 0.249 1.00 0.00 H new ATOM 475 N ILE A 34 -0.162 -6.172 4.941 1.00 0.00 N ATOM 476 CA ILE A 34 -1.211 -6.350 5.937 1.00 0.00 C ATOM 477 C ILE A 34 -2.593 -6.180 5.315 1.00 0.00 C ATOM 478 O ILE A 34 -3.610 -6.479 5.942 1.00 0.00 O ATOM 479 CB ILE A 34 -1.058 -5.354 7.101 1.00 0.00 C ATOM 480 CG1 ILE A 34 -1.901 -4.103 6.844 1.00 0.00 C ATOM 481 CG2 ILE A 34 0.405 -4.983 7.292 1.00 0.00 C ATOM 482 CD1 ILE A 34 -1.538 -3.381 5.565 1.00 0.00 C ATOM 0 H ILE A 34 0.176 -5.214 4.851 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.111 -7.364 6.323 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.415 -5.829 8.015 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.953 -4.385 6.806 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.785 -3.418 7.684 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.497 -4.278 8.118 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.982 -5.881 7.515 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.786 -4.524 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.176 -2.505 5.448 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.495 -3.067 5.608 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.681 -4.050 4.716 1.00 0.00 H new ATOM 494 N HIS A 35 -2.624 -5.698 4.076 1.00 0.00 N ATOM 495 CA HIS A 35 -3.881 -5.490 3.367 1.00 0.00 C ATOM 496 C HIS A 35 -4.324 -6.767 2.660 1.00 0.00 C ATOM 497 O HIS A 35 -5.514 -6.981 2.428 1.00 0.00 O ATOM 498 CB HIS A 35 -3.738 -4.354 2.353 1.00 0.00 C ATOM 499 CG HIS A 35 -4.026 -3.000 2.925 1.00 0.00 C ATOM 500 ND1 HIS A 35 -5.072 -2.756 3.789 1.00 0.00 N ATOM 501 CD2 HIS A 35 -3.396 -1.815 2.753 1.00 0.00 C ATOM 502 CE1 HIS A 35 -5.075 -1.478 4.123 1.00 0.00 C ATOM 503 NE2 HIS A 35 -4.068 -0.884 3.508 1.00 0.00 N ATOM 0 H HIS A 35 -1.792 -5.444 3.543 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.642 -5.219 4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.725 -4.362 1.952 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.413 -4.537 1.517 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -5.739 -3.453 4.119 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.527 -1.635 2.137 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.781 -1.000 4.786 1.00 0.00 H new ATOM 511 N THR A 36 -3.358 -7.613 2.317 1.00 0.00 N ATOM 512 CA THR A 36 -3.647 -8.868 1.635 1.00 0.00 C ATOM 513 C THR A 36 -4.077 -9.946 2.623 1.00 0.00 C ATOM 514 O THR A 36 -5.077 -10.631 2.414 1.00 0.00 O ATOM 515 CB THR A 36 -2.426 -9.372 0.843 1.00 0.00 C ATOM 516 OG1 THR A 36 -2.753 -10.586 0.158 1.00 0.00 O ATOM 517 CG2 THR A 36 -1.241 -9.608 1.768 1.00 0.00 C ATOM 0 H THR A 36 -2.368 -7.451 2.501 1.00 0.00 H new ATOM 0 HA THR A 36 -4.464 -8.668 0.941 1.00 0.00 H new ATOM 0 HB THR A 36 -2.152 -8.608 0.115 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.972 -10.899 -0.344 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.391 -9.964 1.186 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.976 -8.675 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.507 -10.355 2.516 1.00 0.00 H new ATOM 525 N GLY A 37 -3.315 -10.090 3.703 1.00 0.00 N ATOM 526 CA GLY A 37 -3.634 -11.086 4.709 1.00 0.00 C ATOM 527 C GLY A 37 -2.404 -11.590 5.437 1.00 0.00 C ATOM 528 O GLY A 37 -2.344 -11.553 6.666 1.00 0.00 O ATOM 0 H GLY A 37 -2.482 -9.534 3.899 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.330 -10.659 5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.142 -11.926 4.236 1.00 0.00 H new ATOM 532 N GLU A 38 -1.420 -12.063 4.678 1.00 0.00 N ATOM 533 CA GLU A 38 -0.187 -12.579 5.260 1.00 0.00 C ATOM 534 C GLU A 38 0.901 -11.508 5.266 1.00 0.00 C ATOM 535 O GLU A 38 0.847 -10.548 4.498 1.00 0.00 O ATOM 536 CB GLU A 38 0.295 -13.807 4.485 1.00 0.00 C ATOM 537 CG GLU A 38 0.695 -13.503 3.051 1.00 0.00 C ATOM 538 CD GLU A 38 1.243 -14.718 2.328 1.00 0.00 C ATOM 539 OE1 GLU A 38 2.319 -15.210 2.726 1.00 0.00 O ATOM 540 OE2 GLU A 38 0.595 -15.176 1.363 1.00 0.00 O ATOM 0 H GLU A 38 -1.453 -12.099 3.659 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.395 -12.868 6.290 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.147 -14.244 5.006 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.496 -14.557 4.482 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.171 -13.122 2.509 1.00 0.00 H new ATOM 0 HG3 GLU A 38 1.446 -12.713 3.047 1.00 0.00 H new ATOM 547 N LYS A 39 1.887 -11.681 6.140 1.00 0.00 N ATOM 548 CA LYS A 39 2.989 -10.732 6.247 1.00 0.00 C ATOM 549 C LYS A 39 4.280 -11.440 6.646 1.00 0.00 C ATOM 550 O LYS A 39 4.280 -12.605 7.042 1.00 0.00 O ATOM 551 CB LYS A 39 2.654 -9.644 7.271 1.00 0.00 C ATOM 552 CG LYS A 39 1.495 -10.004 8.184 1.00 0.00 C ATOM 553 CD LYS A 39 0.889 -8.769 8.829 1.00 0.00 C ATOM 554 CE LYS A 39 -0.503 -9.051 9.374 1.00 0.00 C ATOM 555 NZ LYS A 39 -1.525 -9.086 8.291 1.00 0.00 N ATOM 0 H LYS A 39 1.945 -12.470 6.784 1.00 0.00 H new ATOM 0 HA LYS A 39 3.135 -10.271 5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.536 -9.445 7.879 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.416 -8.721 6.743 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.730 -10.530 7.612 1.00 0.00 H new ATOM 0 HG3 LYS A 39 1.840 -10.688 8.959 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.535 -8.425 9.637 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.838 -7.963 8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.500 -10.005 9.902 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.771 -8.285 10.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.265 -9.775 8.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.951 -8.143 8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.074 -9.365 7.397 1.00 0.00 H new ATOM 569 N PRO A 40 5.407 -10.720 6.541 1.00 0.00 N ATOM 570 CA PRO A 40 6.725 -11.259 6.889 1.00 0.00 C ATOM 571 C PRO A 40 6.886 -11.475 8.389 1.00 0.00 C ATOM 572 O PRO A 40 7.952 -11.874 8.858 1.00 0.00 O ATOM 573 CB PRO A 40 7.691 -10.178 6.397 1.00 0.00 C ATOM 574 CG PRO A 40 6.891 -8.921 6.410 1.00 0.00 C ATOM 575 CD PRO A 40 5.481 -9.325 6.077 1.00 0.00 C ATOM 0 HA PRO A 40 6.896 -12.238 6.442 1.00 0.00 H new ATOM 0 HB2 PRO A 40 8.562 -10.100 7.048 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.060 -10.402 5.396 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.939 -8.438 7.386 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.275 -8.206 5.682 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.752 -8.694 6.584 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.282 -9.246 5.008 1.00 0.00 H new ATOM 583 N SER A 41 5.821 -11.209 9.139 1.00 0.00 N ATOM 584 CA SER A 41 5.846 -11.372 10.588 1.00 0.00 C ATOM 585 C SER A 41 6.629 -10.241 11.248 1.00 0.00 C ATOM 586 O SER A 41 7.530 -10.481 12.051 1.00 0.00 O ATOM 587 CB SER A 41 6.464 -12.721 10.960 1.00 0.00 C ATOM 588 OG SER A 41 6.118 -13.092 12.283 1.00 0.00 O ATOM 0 H SER A 41 4.930 -10.880 8.767 1.00 0.00 H new ATOM 0 HA SER A 41 4.819 -11.339 10.951 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.122 -13.486 10.263 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.549 -12.666 10.866 1.00 0.00 H new ATOM 0 HG SER A 41 6.389 -12.383 12.903 1.00 0.00 H new ATOM 594 N GLY A 42 6.277 -9.006 10.902 1.00 0.00 N ATOM 595 CA GLY A 42 6.956 -7.856 11.469 1.00 0.00 C ATOM 596 C GLY A 42 5.990 -6.795 11.958 1.00 0.00 C ATOM 597 O GLY A 42 4.838 -6.730 11.529 1.00 0.00 O ATOM 0 H GLY A 42 5.534 -8.782 10.240 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.584 -8.181 12.298 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.618 -7.423 10.719 1.00 0.00 H new ATOM 601 N PRO A 43 6.460 -5.939 12.878 1.00 0.00 N ATOM 602 CA PRO A 43 5.645 -4.861 13.446 1.00 0.00 C ATOM 603 C PRO A 43 5.350 -3.762 12.432 1.00 0.00 C ATOM 604 O PRO A 43 6.032 -3.643 11.414 1.00 0.00 O ATOM 605 CB PRO A 43 6.515 -4.320 14.583 1.00 0.00 C ATOM 606 CG PRO A 43 7.910 -4.659 14.187 1.00 0.00 C ATOM 607 CD PRO A 43 7.823 -5.958 13.434 1.00 0.00 C ATOM 0 HA PRO A 43 4.668 -5.217 13.771 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.388 -3.244 14.701 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.251 -4.779 15.536 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.340 -3.875 13.564 1.00 0.00 H new ATOM 0 HG3 PRO A 43 8.551 -4.758 15.063 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.577 -6.019 12.649 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.977 -6.814 14.091 1.00 0.00 H new ATOM 615 N SER A 44 4.329 -2.959 12.716 1.00 0.00 N ATOM 616 CA SER A 44 3.942 -1.870 11.826 1.00 0.00 C ATOM 617 C SER A 44 4.391 -0.525 12.387 1.00 0.00 C ATOM 618 O SER A 44 4.626 -0.387 13.587 1.00 0.00 O ATOM 619 CB SER A 44 2.426 -1.869 11.618 1.00 0.00 C ATOM 620 OG SER A 44 1.741 -1.811 12.857 1.00 0.00 O ATOM 0 H SER A 44 3.755 -3.042 13.555 1.00 0.00 H new ATOM 0 HA SER A 44 4.434 -2.025 10.866 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.141 -1.017 11.001 1.00 0.00 H new ATOM 0 HB3 SER A 44 2.130 -2.767 11.077 1.00 0.00 H new ATOM 0 HG SER A 44 0.774 -1.810 12.697 1.00 0.00 H new ATOM 626 N SER A 45 4.509 0.466 11.508 1.00 0.00 N ATOM 627 CA SER A 45 4.933 1.801 11.914 1.00 0.00 C ATOM 628 C SER A 45 3.993 2.864 11.353 1.00 0.00 C ATOM 629 O SER A 45 4.432 3.920 10.900 1.00 0.00 O ATOM 630 CB SER A 45 6.364 2.069 11.442 1.00 0.00 C ATOM 631 OG SER A 45 7.308 1.472 12.314 1.00 0.00 O ATOM 0 H SER A 45 4.317 0.369 10.511 1.00 0.00 H new ATOM 0 HA SER A 45 4.901 1.851 13.002 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.497 1.677 10.434 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.539 3.144 11.392 1.00 0.00 H new ATOM 0 HG SER A 45 8.214 1.656 11.990 1.00 0.00 H new ATOM 637 N GLY A 46 2.696 2.575 11.386 1.00 0.00 N ATOM 638 CA GLY A 46 1.713 3.514 10.879 1.00 0.00 C ATOM 639 C GLY A 46 1.828 3.721 9.382 1.00 0.00 C ATOM 640 O GLY A 46 0.830 4.055 8.745 1.00 0.00 O ATOM 0 H GLY A 46 2.308 1.707 11.755 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.713 3.152 11.117 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.834 4.471 11.386 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -2.510 0.380 3.822 1.00 0.00 ZN