USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 193 hydrogens (16 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 4 HYP H : A 4 HYP N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 21 HYP H : A 21 HYP N : A 20 ASN C :(H bumps) USER MOD Set 1.1: A 20 ASN :FLIP amide:sc= 0.0934 F(o=-0.69,f=0.34) USER MOD Set 1.2: A 23 THR OG1 : rot -91:sc= 0.412 USER MOD Set 1.3: A 27 TYR OH : rot 180:sc= -0.166 USER MOD Single : A 1 CYS N :NH3+ -145:sc= 0.124 (180deg=0.00446) USER MOD Single : A 2 LYS NZ :NH3+ -131:sc= -0.778 (180deg=-3.37!) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= -0.218 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 38:sc= 0.924 USER MOD Single : A 12 SER OG : rot -170:sc= 1.33 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.4) USER MOD Single : A 18 SER OG : rot 21:sc= -0.0446 USER MOD Single : A 21 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -0.0779 (180deg=-0.539) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.029 6.421 5.908 1.00 0.00 N ATOM 2 CA CYS A 1 14.360 5.254 5.043 1.00 0.00 C ATOM 3 C CYS A 1 15.201 5.669 3.834 1.00 0.00 C ATOM 4 O CYS A 1 15.162 6.802 3.394 1.00 0.00 O ATOM 5 CB CYS A 1 13.078 4.592 4.532 1.00 0.00 C ATOM 6 SG CYS A 1 11.895 5.641 3.652 1.00 0.00 S ATOM 0 H1 CYS A 1 14.017 6.123 6.904 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.745 7.164 5.777 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.093 6.792 5.647 1.00 0.00 H new ATOM 0 HA CYS A 1 14.933 4.556 5.653 1.00 0.00 H new ATOM 0 HB2 CYS A 1 13.362 3.775 3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 1 12.565 4.147 5.385 1.00 0.00 H new ATOM 13 N LYS A 2 15.937 4.704 3.345 1.00 0.00 N ATOM 14 CA LYS A 2 16.824 4.918 2.162 1.00 0.00 C ATOM 15 C LYS A 2 16.035 4.751 0.861 1.00 0.00 C ATOM 16 O LYS A 2 14.860 4.438 0.881 1.00 0.00 O ATOM 17 CB LYS A 2 17.989 3.905 2.250 1.00 0.00 C ATOM 18 CG LYS A 2 17.469 2.447 2.336 1.00 0.00 C ATOM 19 CD LYS A 2 18.648 1.453 2.462 1.00 0.00 C ATOM 20 CE LYS A 2 19.471 1.745 3.740 1.00 0.00 C ATOM 21 NZ LYS A 2 20.555 0.737 3.892 1.00 0.00 N ATOM 0 H LYS A 2 15.961 3.757 3.724 1.00 0.00 H new ATOM 0 HA LYS A 2 17.222 5.933 2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 2 18.632 4.012 1.377 1.00 0.00 H new ATOM 0 HB3 LYS A 2 18.600 4.127 3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 2 16.805 2.342 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 2 16.882 2.212 1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 2 18.268 0.432 2.493 1.00 0.00 H new ATOM 0 HD3 LYS A 2 19.290 1.528 1.584 1.00 0.00 H new ATOM 0 HE2 LYS A 2 19.900 2.746 3.685 1.00 0.00 H new ATOM 0 HE3 LYS A 2 18.820 1.725 4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 20.545 0.359 4.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 20.405 -0.039 3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 21.475 1.185 3.705 1.00 0.00 H new ATOM 35 N SER A 3 16.719 4.968 -0.233 1.00 0.00 N ATOM 36 CA SER A 3 16.079 4.847 -1.577 1.00 0.00 C ATOM 37 C SER A 3 15.384 3.486 -1.796 1.00 0.00 C ATOM 38 O SER A 3 15.935 2.457 -1.455 1.00 0.00 O ATOM 39 CB SER A 3 17.148 5.038 -2.660 1.00 0.00 C ATOM 40 OG SER A 3 17.664 6.338 -2.415 1.00 0.00 O ATOM 0 H SER A 3 17.705 5.227 -0.252 1.00 0.00 H new ATOM 0 HA SER A 3 15.310 5.617 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.928 4.280 -2.588 1.00 0.00 H new ATOM 0 HB3 SER A 3 16.720 4.961 -3.660 1.00 0.00 H new ATOM 0 HG SER A 3 18.363 6.541 -3.071 1.00 0.00 H new HETATM 46 N HYP A 4 14.194 3.519 -2.354 1.00 0.00 N HETATM 47 CA HYP A 4 13.555 2.315 -2.915 1.00 0.00 C HETATM 48 C HYP A 4 14.313 1.856 -4.164 1.00 0.00 C HETATM 49 O HYP A 4 14.602 2.670 -5.020 1.00 0.00 O HETATM 50 CB HYP A 4 12.121 2.748 -3.189 1.00 0.00 C HETATM 51 CG HYP A 4 12.225 4.209 -3.430 1.00 0.00 C HETATM 52 CD HYP A 4 13.312 4.698 -2.518 1.00 0.00 C HETATM 53 OD1 HYP A 4 10.987 4.846 -3.142 1.00 0.00 O HETATM 0 HD23 HYP A 4 12.911 5.033 -1.562 1.00 0.00 H new HETATM 0 HD22 HYP A 4 13.849 5.542 -2.952 1.00 0.00 H new HETATM 0 HG HYP A 4 12.457 4.434 -4.471 1.00 0.00 H new HETATM 0 HD1 HYP A 4 11.069 5.809 -3.303 1.00 0.00 H new HETATM 0 HB3 HYP A 4 11.706 2.230 -4.054 1.00 0.00 H new HETATM 0 HB2 HYP A 4 11.470 2.529 -2.343 1.00 0.00 H new HETATM 0 HA HYP A 4 13.569 1.450 -2.252 1.00 0.00 H new ATOM 61 N GLY A 5 14.606 0.582 -4.220 1.00 0.00 N ATOM 62 CA GLY A 5 15.345 0.029 -5.389 1.00 0.00 C ATOM 63 C GLY A 5 16.835 -0.080 -5.049 1.00 0.00 C ATOM 64 O GLY A 5 17.593 -0.637 -5.819 1.00 0.00 O ATOM 0 H GLY A 5 14.363 -0.100 -3.502 1.00 0.00 H new ATOM 0 HA2 GLY A 5 14.949 -0.952 -5.652 1.00 0.00 H new ATOM 0 HA3 GLY A 5 15.206 0.672 -6.258 1.00 0.00 H new ATOM 68 N SER A 6 17.209 0.457 -3.907 1.00 0.00 N ATOM 69 CA SER A 6 18.637 0.415 -3.457 1.00 0.00 C ATOM 70 C SER A 6 19.058 -1.052 -3.422 1.00 0.00 C ATOM 71 O SER A 6 18.253 -1.899 -3.085 1.00 0.00 O ATOM 72 CB SER A 6 18.761 0.994 -2.053 1.00 0.00 C ATOM 73 OG SER A 6 20.155 0.968 -1.772 1.00 0.00 O ATOM 0 H SER A 6 16.575 0.928 -3.262 1.00 0.00 H new ATOM 0 HA SER A 6 19.264 0.996 -4.134 1.00 0.00 H new ATOM 0 HB2 SER A 6 18.367 2.009 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.200 0.402 -1.330 1.00 0.00 H new ATOM 0 HG SER A 6 20.315 1.331 -0.876 1.00 0.00 H new ATOM 79 N SER A 7 20.292 -1.308 -3.762 1.00 0.00 N ATOM 80 CA SER A 7 20.780 -2.714 -3.760 1.00 0.00 C ATOM 81 C SER A 7 20.837 -3.355 -2.364 1.00 0.00 C ATOM 82 O SER A 7 21.860 -3.339 -1.706 1.00 0.00 O ATOM 83 CB SER A 7 22.179 -2.742 -4.416 1.00 0.00 C ATOM 84 OG SER A 7 21.954 -2.266 -5.735 1.00 0.00 O ATOM 0 H SER A 7 20.979 -0.607 -4.040 1.00 0.00 H new ATOM 0 HA SER A 7 20.062 -3.310 -4.324 1.00 0.00 H new ATOM 0 HB2 SER A 7 22.884 -2.108 -3.878 1.00 0.00 H new ATOM 0 HB3 SER A 7 22.596 -3.749 -4.422 1.00 0.00 H new ATOM 0 HG SER A 7 22.802 -2.250 -6.226 1.00 0.00 H new ATOM 90 N CYS A 8 19.715 -3.905 -1.959 1.00 0.00 N ATOM 91 CA CYS A 8 19.633 -4.568 -0.626 1.00 0.00 C ATOM 92 C CYS A 8 20.002 -6.051 -0.736 1.00 0.00 C ATOM 93 O CYS A 8 19.368 -6.803 -1.450 1.00 0.00 O ATOM 94 CB CYS A 8 18.215 -4.460 -0.076 1.00 0.00 C ATOM 95 SG CYS A 8 17.930 -5.356 1.470 1.00 0.00 S ATOM 0 H CYS A 8 18.851 -3.921 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 8 20.334 -4.068 0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.981 -3.407 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 8 17.519 -4.832 -0.828 1.00 0.00 H new ATOM 100 N SER A 9 21.030 -6.407 -0.011 1.00 0.00 N ATOM 101 CA SER A 9 21.531 -7.813 0.011 1.00 0.00 C ATOM 102 C SER A 9 21.508 -8.218 1.495 1.00 0.00 C ATOM 103 O SER A 9 22.530 -8.495 2.092 1.00 0.00 O ATOM 104 CB SER A 9 22.957 -7.816 -0.586 1.00 0.00 C ATOM 105 OG SER A 9 23.351 -9.181 -0.573 1.00 0.00 O ATOM 0 H SER A 9 21.556 -5.765 0.582 1.00 0.00 H new ATOM 0 HA SER A 9 20.937 -8.515 -0.574 1.00 0.00 H new ATOM 0 HB2 SER A 9 22.963 -7.412 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 9 23.636 -7.202 0.007 1.00 0.00 H new ATOM 0 HG SER A 9 24.255 -9.264 -0.943 1.00 0.00 H new ATOM 111 N LYS A 10 20.296 -8.221 2.007 1.00 0.00 N ATOM 112 CA LYS A 10 19.953 -8.569 3.430 1.00 0.00 C ATOM 113 C LYS A 10 20.238 -7.367 4.347 1.00 0.00 C ATOM 114 O LYS A 10 19.400 -6.986 5.141 1.00 0.00 O ATOM 115 CB LYS A 10 20.789 -9.798 3.929 1.00 0.00 C ATOM 116 CG LYS A 10 20.344 -10.188 5.366 1.00 0.00 C ATOM 117 CD LYS A 10 21.185 -11.366 5.918 1.00 0.00 C ATOM 118 CE LYS A 10 21.005 -12.633 5.061 1.00 0.00 C ATOM 119 NZ LYS A 10 21.798 -13.752 5.643 1.00 0.00 N ATOM 0 H LYS A 10 19.474 -7.978 1.453 1.00 0.00 H new ATOM 0 HA LYS A 10 18.894 -8.825 3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 10 20.650 -10.642 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 10 21.851 -9.554 3.921 1.00 0.00 H new ATOM 0 HG2 LYS A 10 20.445 -9.326 6.026 1.00 0.00 H new ATOM 0 HG3 LYS A 10 19.289 -10.463 5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 10 22.238 -11.085 5.939 1.00 0.00 H new ATOM 0 HD3 LYS A 10 20.890 -11.575 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 10 19.951 -12.907 5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 10 21.327 -12.440 4.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.673 -14.605 5.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.804 -13.491 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 21.470 -13.943 6.611 1.00 0.00 H new ATOM 133 N THR A 11 21.412 -6.809 4.203 1.00 0.00 N ATOM 134 CA THR A 11 21.830 -5.634 5.026 1.00 0.00 C ATOM 135 C THR A 11 21.432 -4.314 4.344 1.00 0.00 C ATOM 136 O THR A 11 22.010 -3.920 3.349 1.00 0.00 O ATOM 137 CB THR A 11 23.367 -5.707 5.232 1.00 0.00 C ATOM 138 OG1 THR A 11 23.935 -5.725 3.928 1.00 0.00 O ATOM 139 CG2 THR A 11 23.788 -7.050 5.856 1.00 0.00 C ATOM 0 H THR A 11 22.114 -7.126 3.534 1.00 0.00 H new ATOM 0 HA THR A 11 21.324 -5.662 5.991 1.00 0.00 H new ATOM 0 HB THR A 11 23.680 -4.879 5.868 1.00 0.00 H new ATOM 0 HG1 THR A 11 23.429 -5.124 3.343 1.00 0.00 H new ATOM 0 HG21 THR A 11 24.870 -7.067 5.986 1.00 0.00 H new ATOM 0 HG22 THR A 11 23.304 -7.169 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 11 23.489 -7.866 5.199 1.00 0.00 H new ATOM 147 N SER A 12 20.441 -3.676 4.916 1.00 0.00 N ATOM 148 CA SER A 12 19.935 -2.373 4.375 1.00 0.00 C ATOM 149 C SER A 12 18.966 -1.713 5.371 1.00 0.00 C ATOM 150 O SER A 12 18.392 -0.683 5.075 1.00 0.00 O ATOM 151 CB SER A 12 19.190 -2.612 3.047 1.00 0.00 C ATOM 152 OG SER A 12 18.099 -3.443 3.418 1.00 0.00 O ATOM 0 H SER A 12 19.953 -4.007 5.748 1.00 0.00 H new ATOM 0 HA SER A 12 20.790 -1.717 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 12 18.848 -1.676 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 12 19.830 -3.097 2.310 1.00 0.00 H new ATOM 0 HG SER A 12 17.652 -3.775 2.612 1.00 0.00 H new ATOM 158 N TYR A 13 18.810 -2.329 6.519 1.00 0.00 N ATOM 159 CA TYR A 13 17.894 -1.805 7.584 1.00 0.00 C ATOM 160 C TYR A 13 16.458 -1.631 7.045 1.00 0.00 C ATOM 161 O TYR A 13 15.676 -0.873 7.586 1.00 0.00 O ATOM 162 CB TYR A 13 18.452 -0.447 8.101 1.00 0.00 C ATOM 163 CG TYR A 13 19.866 -0.674 8.661 1.00 0.00 C ATOM 164 CD1 TYR A 13 20.047 -1.050 9.979 1.00 0.00 C ATOM 165 CD2 TYR A 13 20.976 -0.509 7.854 1.00 0.00 C ATOM 166 CE1 TYR A 13 21.316 -1.257 10.479 1.00 0.00 C ATOM 167 CE2 TYR A 13 22.243 -0.717 8.355 1.00 0.00 C ATOM 168 CZ TYR A 13 22.422 -1.093 9.671 1.00 0.00 C ATOM 169 OH TYR A 13 23.690 -1.301 10.172 1.00 0.00 O ATOM 0 H TYR A 13 19.291 -3.193 6.768 1.00 0.00 H new ATOM 0 HA TYR A 13 17.850 -2.522 8.404 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.479 0.283 7.292 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.800 -0.041 8.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 19.189 -1.183 10.622 1.00 0.00 H new ATOM 0 HD2 TYR A 13 20.849 -0.215 6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 21.445 -1.550 11.511 1.00 0.00 H new ATOM 0 HE2 TYR A 13 23.102 -0.585 7.713 1.00 0.00 H new ATOM 0 HH TYR A 13 24.351 -1.142 9.466 1.00 0.00 H new ATOM 179 N ASN A 14 16.176 -2.354 5.984 1.00 0.00 N ATOM 180 CA ASN A 14 14.849 -2.346 5.299 1.00 0.00 C ATOM 181 C ASN A 14 14.485 -0.980 4.706 1.00 0.00 C ATOM 182 O ASN A 14 14.145 -0.049 5.411 1.00 0.00 O ATOM 183 CB ASN A 14 13.742 -2.792 6.308 1.00 0.00 C ATOM 184 CG ASN A 14 12.355 -2.834 5.634 1.00 0.00 C ATOM 185 OD1 ASN A 14 12.219 -2.879 4.426 1.00 0.00 O ATOM 186 ND2 ASN A 14 11.294 -2.823 6.392 1.00 0.00 N ATOM 0 H ASN A 14 16.852 -2.980 5.547 1.00 0.00 H new ATOM 0 HA ASN A 14 14.916 -3.044 4.465 1.00 0.00 H new ATOM 0 HB2 ASN A 14 13.985 -3.777 6.706 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.718 -2.104 7.153 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.366 -2.852 5.970 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.392 -2.785 7.407 1.00 0.00 H new ATOM 193 N CYS A 15 14.578 -0.925 3.402 1.00 0.00 N ATOM 194 CA CYS A 15 14.253 0.325 2.637 1.00 0.00 C ATOM 195 C CYS A 15 12.787 0.728 2.906 1.00 0.00 C ATOM 196 O CYS A 15 12.026 -0.063 3.433 1.00 0.00 O ATOM 197 CB CYS A 15 14.396 0.087 1.131 1.00 0.00 C ATOM 198 SG CYS A 15 15.954 -0.458 0.389 1.00 0.00 S ATOM 0 H CYS A 15 14.872 -1.709 2.820 1.00 0.00 H new ATOM 0 HA CYS A 15 14.941 1.107 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 15 13.642 -0.651 0.857 1.00 0.00 H new ATOM 0 HB3 CYS A 15 14.123 1.020 0.638 1.00 0.00 H new ATOM 203 N CYS A 16 12.450 1.942 2.534 1.00 0.00 N ATOM 204 CA CYS A 16 11.073 2.502 2.706 1.00 0.00 C ATOM 205 C CYS A 16 9.980 1.443 2.491 1.00 0.00 C ATOM 206 O CYS A 16 9.026 1.365 3.241 1.00 0.00 O ATOM 207 CB CYS A 16 10.895 3.635 1.694 1.00 0.00 C ATOM 208 SG CYS A 16 12.082 4.998 1.750 1.00 0.00 S ATOM 0 H CYS A 16 13.104 2.593 2.100 1.00 0.00 H new ATOM 0 HA CYS A 16 10.969 2.862 3.730 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.927 3.201 0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.897 4.052 1.828 1.00 0.00 H new ATOM 213 N ARG A 17 10.180 0.665 1.457 1.00 0.00 N ATOM 214 CA ARG A 17 9.221 -0.418 1.099 1.00 0.00 C ATOM 215 C ARG A 17 9.821 -1.747 1.584 1.00 0.00 C ATOM 216 O ARG A 17 9.664 -2.056 2.750 1.00 0.00 O ATOM 217 CB ARG A 17 9.017 -0.361 -0.437 1.00 0.00 C ATOM 218 CG ARG A 17 8.483 1.058 -0.781 1.00 0.00 C ATOM 219 CD ARG A 17 8.207 1.204 -2.281 1.00 0.00 C ATOM 220 NE ARG A 17 7.783 2.622 -2.517 1.00 0.00 N ATOM 221 CZ ARG A 17 6.618 2.960 -3.013 1.00 0.00 C ATOM 222 NH1 ARG A 17 5.726 2.065 -3.344 1.00 0.00 N ATOM 223 NH2 ARG A 17 6.382 4.234 -3.164 1.00 0.00 N ATOM 0 H ARG A 17 10.985 0.739 0.835 1.00 0.00 H new ATOM 0 HA ARG A 17 8.244 -0.308 1.570 1.00 0.00 H new ATOM 0 HB2 ARG A 17 9.955 -0.555 -0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.310 -1.126 -0.759 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.568 1.249 -0.221 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.210 1.807 -0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.099 0.967 -2.861 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.427 0.511 -2.598 1.00 0.00 H new ATOM 0 HE ARG A 17 8.438 3.366 -2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.928 1.073 -3.219 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.828 2.358 -3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.090 4.919 -2.900 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.489 4.545 -3.546 1.00 0.00 H new ATOM 237 N SER A 18 10.485 -2.496 0.732 1.00 0.00 N ATOM 238 CA SER A 18 11.074 -3.796 1.203 1.00 0.00 C ATOM 239 C SER A 18 12.045 -4.440 0.207 1.00 0.00 C ATOM 240 O SER A 18 11.896 -4.331 -0.994 1.00 0.00 O ATOM 241 CB SER A 18 9.937 -4.807 1.506 1.00 0.00 C ATOM 242 OG SER A 18 9.234 -4.954 0.281 1.00 0.00 O ATOM 0 H SER A 18 10.643 -2.271 -0.250 1.00 0.00 H new ATOM 0 HA SER A 18 11.647 -3.555 2.098 1.00 0.00 H new ATOM 0 HB2 SER A 18 10.339 -5.761 1.846 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.281 -4.438 2.295 1.00 0.00 H new ATOM 0 HG SER A 18 9.811 -4.679 -0.462 1.00 0.00 H new ATOM 248 N CYS A 19 13.011 -5.101 0.792 1.00 0.00 N ATOM 249 CA CYS A 19 14.084 -5.818 0.043 1.00 0.00 C ATOM 250 C CYS A 19 13.572 -7.022 -0.756 1.00 0.00 C ATOM 251 O CYS A 19 12.679 -7.724 -0.320 1.00 0.00 O ATOM 252 CB CYS A 19 15.123 -6.275 1.055 1.00 0.00 C ATOM 253 SG CYS A 19 16.008 -4.983 1.959 1.00 0.00 S ATOM 0 H CYS A 19 13.101 -5.175 1.805 1.00 0.00 H new ATOM 0 HA CYS A 19 14.504 -5.130 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.628 -6.919 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.858 -6.888 0.533 1.00 0.00 H new ATOM 258 N ASN A 20 14.171 -7.207 -1.906 1.00 0.00 N ATOM 259 CA ASN A 20 13.800 -8.338 -2.807 1.00 0.00 C ATOM 260 C ASN A 20 15.122 -9.018 -3.236 1.00 0.00 C ATOM 261 O ASN A 20 15.831 -8.475 -4.063 1.00 0.00 O ATOM 262 CB ASN A 20 13.052 -7.775 -4.016 1.00 0.00 C ATOM 263 CG ASN A 20 12.607 -8.929 -4.922 1.00 0.00 C ATOM 264 OD1 ASN A 20 13.030 -8.965 -6.153 1.00 0.00 O flip ATOM 265 ND2 ASN A 20 11.871 -9.806 -4.517 1.00 0.00 N flip ATOM 0 H ASN A 20 14.916 -6.609 -2.264 1.00 0.00 H new ATOM 0 HA ASN A 20 13.151 -9.063 -2.316 1.00 0.00 H new ATOM 0 HB2 ASN A 20 12.185 -7.202 -3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 20 13.695 -7.091 -4.569 1.00 0.00 H new ATOM 0 HD21 ASN A 20 11.535 -9.786 -3.554 1.00 0.00 H new ATOM 0 HD22 ASN A 20 11.589 -10.563 -5.140 1.00 0.00 H new HETATM 272 N HYP A 21 15.423 -10.172 -2.670 1.00 0.00 N HETATM 273 CA HYP A 21 16.715 -10.866 -2.878 1.00 0.00 C HETATM 274 C HYP A 21 16.893 -11.475 -4.280 1.00 0.00 C HETATM 275 O HYP A 21 17.893 -12.123 -4.524 1.00 0.00 O HETATM 276 CB HYP A 21 16.777 -11.928 -1.768 1.00 0.00 C HETATM 277 CG HYP A 21 15.622 -11.619 -0.875 1.00 0.00 C HETATM 278 CD HYP A 21 14.592 -10.980 -1.755 1.00 0.00 C HETATM 279 OD1 HYP A 21 16.022 -10.708 0.140 1.00 0.00 O HETATM 0 HD23 HYP A 21 13.896 -10.364 -1.186 1.00 0.00 H new HETATM 0 HD22 HYP A 21 13.998 -11.720 -2.291 1.00 0.00 H new HETATM 0 HG HYP A 21 15.239 -12.514 -0.384 1.00 0.00 H new HETATM 0 HD1 HYP A 21 15.258 -10.509 0.721 1.00 0.00 H new HETATM 0 HB3 HYP A 21 16.700 -12.934 -2.180 1.00 0.00 H new HETATM 0 HB2 HYP A 21 17.721 -11.877 -1.225 1.00 0.00 H new HETATM 0 HA HYP A 21 17.539 -10.155 -2.822 1.00 0.00 H new ATOM 287 N TYR A 22 15.935 -11.247 -5.142 1.00 0.00 N ATOM 288 CA TYR A 22 16.020 -11.796 -6.534 1.00 0.00 C ATOM 289 C TYR A 22 16.766 -10.714 -7.313 1.00 0.00 C ATOM 290 O TYR A 22 17.703 -10.983 -8.040 1.00 0.00 O ATOM 291 CB TYR A 22 14.600 -11.994 -7.097 1.00 0.00 C ATOM 292 CG TYR A 22 13.770 -12.894 -6.160 1.00 0.00 C ATOM 293 CD1 TYR A 22 14.288 -14.060 -5.622 1.00 0.00 C ATOM 294 CD2 TYR A 22 12.475 -12.534 -5.838 1.00 0.00 C ATOM 295 CE1 TYR A 22 13.526 -14.844 -4.782 1.00 0.00 C ATOM 296 CE2 TYR A 22 11.714 -13.319 -4.998 1.00 0.00 C ATOM 297 CZ TYR A 22 12.235 -14.479 -4.464 1.00 0.00 C ATOM 298 OH TYR A 22 11.474 -15.265 -3.622 1.00 0.00 O ATOM 0 H TYR A 22 15.095 -10.703 -4.944 1.00 0.00 H new ATOM 0 HA TYR A 22 16.521 -12.763 -6.589 1.00 0.00 H new ATOM 0 HB2 TYR A 22 14.109 -11.027 -7.212 1.00 0.00 H new ATOM 0 HB3 TYR A 22 14.655 -12.443 -8.089 1.00 0.00 H new ATOM 0 HD1 TYR A 22 15.298 -14.358 -5.863 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.055 -11.628 -6.249 1.00 0.00 H new ATOM 0 HE1 TYR A 22 13.943 -15.751 -4.370 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.704 -13.024 -4.757 1.00 0.00 H new ATOM 0 HH TYR A 22 10.590 -14.859 -3.505 1.00 0.00 H new ATOM 308 N THR A 23 16.297 -9.511 -7.111 1.00 0.00 N ATOM 309 CA THR A 23 16.886 -8.307 -7.766 1.00 0.00 C ATOM 310 C THR A 23 17.983 -7.767 -6.839 1.00 0.00 C ATOM 311 O THR A 23 18.742 -6.901 -7.229 1.00 0.00 O ATOM 312 CB THR A 23 15.787 -7.240 -7.965 1.00 0.00 C ATOM 313 OG1 THR A 23 15.258 -6.985 -6.669 1.00 0.00 O ATOM 314 CG2 THR A 23 14.612 -7.789 -8.796 1.00 0.00 C ATOM 0 H THR A 23 15.506 -9.308 -6.500 1.00 0.00 H new ATOM 0 HA THR A 23 17.303 -8.558 -8.741 1.00 0.00 H new ATOM 0 HB THR A 23 16.211 -6.370 -8.466 1.00 0.00 H new ATOM 0 HG1 THR A 23 14.501 -7.584 -6.501 1.00 0.00 H new ATOM 0 HG21 THR A 23 13.857 -7.012 -8.916 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.973 -8.099 -9.777 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.173 -8.645 -8.284 1.00 0.00 H new ATOM 322 N LYS A 24 18.021 -8.311 -5.638 1.00 0.00 N ATOM 323 CA LYS A 24 19.017 -7.905 -4.590 1.00 0.00 C ATOM 324 C LYS A 24 18.937 -6.377 -4.461 1.00 0.00 C ATOM 325 O LYS A 24 19.899 -5.682 -4.202 1.00 0.00 O ATOM 326 CB LYS A 24 20.425 -8.381 -5.034 1.00 0.00 C ATOM 327 CG LYS A 24 20.384 -9.921 -5.147 1.00 0.00 C ATOM 328 CD LYS A 24 21.766 -10.461 -5.554 1.00 0.00 C ATOM 329 CE LYS A 24 21.694 -11.996 -5.665 1.00 0.00 C ATOM 330 NZ LYS A 24 21.294 -12.592 -4.357 1.00 0.00 N ATOM 0 H LYS A 24 17.380 -9.044 -5.335 1.00 0.00 H new ATOM 0 HA LYS A 24 18.810 -8.356 -3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 24 20.696 -7.934 -5.990 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.180 -8.070 -4.312 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.082 -10.355 -4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.638 -10.219 -5.883 1.00 0.00 H new ATOM 0 HD2 LYS A 24 22.073 -10.029 -6.506 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.515 -10.172 -4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.977 -12.278 -6.435 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.663 -12.391 -5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.569 -13.595 -4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.770 -12.084 -3.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.264 -12.513 -4.240 1.00 0.00 H new ATOM 344 N ARG A 25 17.713 -5.958 -4.663 1.00 0.00 N ATOM 345 CA ARG A 25 17.275 -4.538 -4.622 1.00 0.00 C ATOM 346 C ARG A 25 15.908 -4.448 -3.960 1.00 0.00 C ATOM 347 O ARG A 25 15.140 -5.388 -4.019 1.00 0.00 O ATOM 348 CB ARG A 25 17.194 -4.002 -6.062 1.00 0.00 C ATOM 349 CG ARG A 25 18.595 -3.745 -6.624 1.00 0.00 C ATOM 350 CD ARG A 25 18.487 -3.295 -8.090 1.00 0.00 C ATOM 351 NE ARG A 25 19.868 -3.059 -8.617 1.00 0.00 N ATOM 352 CZ ARG A 25 20.547 -1.975 -8.329 1.00 0.00 C ATOM 353 NH1 ARG A 25 20.037 -1.049 -7.561 1.00 0.00 N ATOM 354 NH2 ARG A 25 21.744 -1.854 -8.831 1.00 0.00 N ATOM 0 H ARG A 25 16.948 -6.600 -4.870 1.00 0.00 H new ATOM 0 HA ARG A 25 17.987 -3.944 -4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 25 16.670 -4.719 -6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 25 16.615 -3.079 -6.080 1.00 0.00 H new ATOM 0 HG2 ARG A 25 19.100 -2.980 -6.034 1.00 0.00 H new ATOM 0 HG3 ARG A 25 19.198 -4.651 -6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 25 17.980 -4.056 -8.683 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.893 -2.384 -8.164 1.00 0.00 H new ATOM 0 HE ARG A 25 20.294 -3.764 -9.219 1.00 0.00 H new ATOM 0 HH11 ARG A 25 19.099 -1.164 -7.177 1.00 0.00 H new ATOM 0 HH12 ARG A 25 20.577 -0.211 -7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 25 22.124 -2.590 -9.427 1.00 0.00 H new ATOM 0 HH22 ARG A 25 22.301 -1.024 -8.628 1.00 0.00 H new ATOM 368 N CYS A 26 15.638 -3.324 -3.347 1.00 0.00 N ATOM 369 CA CYS A 26 14.329 -3.143 -2.677 1.00 0.00 C ATOM 370 C CYS A 26 13.274 -2.701 -3.694 1.00 0.00 C ATOM 371 O CYS A 26 13.538 -2.580 -4.874 1.00 0.00 O ATOM 372 CB CYS A 26 14.466 -2.082 -1.587 1.00 0.00 C ATOM 373 SG CYS A 26 15.495 -2.357 -0.124 1.00 0.00 S ATOM 0 H CYS A 26 16.272 -2.527 -3.285 1.00 0.00 H new ATOM 0 HA CYS A 26 14.017 -4.089 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.837 -1.178 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 26 13.460 -1.863 -1.230 1.00 0.00 H new ATOM 378 N TYR A 27 12.097 -2.484 -3.179 1.00 0.00 N ATOM 379 CA TYR A 27 10.946 -2.041 -4.005 1.00 0.00 C ATOM 380 C TYR A 27 10.865 -0.525 -3.906 1.00 0.00 C ATOM 381 O TYR A 27 11.284 0.069 -2.934 1.00 0.00 O ATOM 382 CB TYR A 27 9.673 -2.690 -3.462 1.00 0.00 C ATOM 383 CG TYR A 27 9.644 -4.220 -3.662 1.00 0.00 C ATOM 384 CD1 TYR A 27 10.265 -4.846 -4.733 1.00 0.00 C ATOM 385 CD2 TYR A 27 8.971 -5.002 -2.746 1.00 0.00 C ATOM 386 CE1 TYR A 27 10.208 -6.216 -4.875 1.00 0.00 C ATOM 387 CE2 TYR A 27 8.915 -6.372 -2.888 1.00 0.00 C ATOM 388 CZ TYR A 27 9.533 -6.988 -3.954 1.00 0.00 C ATOM 389 OH TYR A 27 9.477 -8.360 -4.096 1.00 0.00 O ATOM 0 H TYR A 27 11.882 -2.600 -2.189 1.00 0.00 H new ATOM 0 HA TYR A 27 11.064 -2.333 -5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 27 9.583 -2.466 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.807 -2.248 -3.956 1.00 0.00 H new ATOM 0 HD1 TYR A 27 10.798 -4.254 -5.462 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.481 -4.534 -1.905 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.696 -6.688 -5.715 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.383 -6.966 -2.159 1.00 0.00 H new ATOM 0 HH TYR A 27 8.962 -8.745 -3.356 1.00 0.00 H new HETATM 399 N NH2 A 28 10.331 0.139 -4.894 1.00 0.00 N TER 402 NH2 A 28