USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 281 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 Set 1.1: A 16 GLN : amide:sc= -3.02 K(o=-4.2,f=-6.2!) USER MOD Set 1.2: A 23 TYR OH : rot 125:sc= -1.22 USER MOD Single : A 1 ARG N :NH3+ -154:sc= -0.0736 (180deg=-0.529) USER MOD Single : A 2 SER OG : rot 180:sc= -0.25 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0516 (180deg=-0.378) USER MOD Single : A 10 SER OG : rot 174:sc= -1.51! USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.0338 (180deg=-0.374) USER MOD Single : A 19 HIS : no HD1:sc= -2.33! C(o=-2.3!,f=-2.8!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -177:sc= 0 (180deg=-0.00633) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -13:sc= 0.854 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 71:sc= 1.17 USER MOD Single : A 34 THR OG1 : rot -54:sc= 0.208 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.199 1.559 -4.084 1.00 0.00 N ATOM 2 CA ARG A 1 1.083 0.127 -3.673 1.00 0.00 C ATOM 3 C ARG A 1 2.327 -0.625 -4.163 1.00 0.00 C ATOM 4 O ARG A 1 2.256 -1.491 -5.015 1.00 0.00 O ATOM 5 CB ARG A 1 -0.170 -0.500 -4.302 1.00 0.00 C ATOM 6 CG ARG A 1 -1.423 0.266 -3.853 1.00 0.00 C ATOM 7 CD ARG A 1 -2.626 -0.366 -4.535 1.00 0.00 C ATOM 8 NE ARG A 1 -3.824 0.396 -4.101 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.845 0.480 -4.898 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.529 -0.595 -5.136 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.129 1.631 -5.419 1.00 0.00 N ATOM 0 H1 ARG A 1 0.649 2.153 -3.431 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.198 1.848 -4.057 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.831 1.674 -5.050 1.00 0.00 H new ATOM 0 HA ARG A 1 1.004 0.062 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -0.091 -0.479 -5.389 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.249 -1.547 -4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.531 0.220 -2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.343 1.320 -4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.518 -0.329 -5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.717 -1.417 -4.259 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.844 0.848 -3.187 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.260 -1.477 -4.701 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.336 -0.558 -5.758 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.555 2.445 -5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -5.926 1.723 -6.048 1.00 0.00 H new ATOM 27 N SER A 2 3.455 -0.276 -3.615 1.00 0.00 N ATOM 28 CA SER A 2 4.735 -0.938 -4.013 1.00 0.00 C ATOM 29 C SER A 2 5.704 -0.856 -2.827 1.00 0.00 C ATOM 30 O SER A 2 6.467 0.086 -2.735 1.00 0.00 O ATOM 31 CB SER A 2 5.316 -0.201 -5.248 1.00 0.00 C ATOM 32 OG SER A 2 4.356 -0.343 -6.294 1.00 0.00 O ATOM 0 H SER A 2 3.550 0.446 -2.901 1.00 0.00 H new ATOM 0 HA SER A 2 4.573 -1.984 -4.275 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.493 0.851 -5.024 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.274 -0.630 -5.540 1.00 0.00 H new ATOM 0 HG SER A 2 4.680 0.111 -7.100 1.00 0.00 H new ATOM 38 N CYS A 3 5.639 -1.841 -1.967 1.00 0.00 N ATOM 39 CA CYS A 3 6.516 -1.907 -0.758 1.00 0.00 C ATOM 40 C CYS A 3 7.618 -2.984 -0.946 1.00 0.00 C ATOM 41 O CYS A 3 7.325 -4.146 -1.153 1.00 0.00 O ATOM 42 CB CYS A 3 5.586 -2.218 0.436 1.00 0.00 C ATOM 43 SG CYS A 3 4.246 -1.027 0.699 1.00 0.00 S ATOM 0 H CYS A 3 4.994 -2.626 -2.056 1.00 0.00 H new ATOM 0 HA CYS A 3 7.044 -0.969 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.149 -3.206 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.189 -2.268 1.343 1.00 0.00 H new ATOM 48 N ILE A 4 8.854 -2.554 -0.874 1.00 0.00 N ATOM 49 CA ILE A 4 10.052 -3.447 -1.030 1.00 0.00 C ATOM 50 C ILE A 4 11.036 -3.078 0.066 1.00 0.00 C ATOM 51 O ILE A 4 10.687 -2.427 1.027 1.00 0.00 O ATOM 52 CB ILE A 4 10.700 -3.233 -2.458 1.00 0.00 C ATOM 53 CG1 ILE A 4 11.184 -1.756 -2.641 1.00 0.00 C ATOM 54 CG2 ILE A 4 9.653 -3.570 -3.550 1.00 0.00 C ATOM 55 CD1 ILE A 4 12.045 -1.625 -3.921 1.00 0.00 C ATOM 0 H ILE A 4 9.093 -1.577 -0.706 1.00 0.00 H new ATOM 0 HA ILE A 4 9.771 -4.497 -0.947 1.00 0.00 H new ATOM 0 HB ILE A 4 11.564 -3.891 -2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 4 10.324 -1.090 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 4 11.764 -1.446 -1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 4 10.095 -3.424 -4.535 1.00 0.00 H new ATOM 0 HG22 ILE A 4 9.338 -4.608 -3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 4 8.789 -2.915 -3.440 1.00 0.00 H new ATOM 0 HD11 ILE A 4 12.374 -0.592 -4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 4 12.915 -2.276 -3.842 1.00 0.00 H new ATOM 0 HD13 ILE A 4 11.453 -1.914 -4.789 1.00 0.00 H new ATOM 67 N ASP A 5 12.252 -3.507 -0.101 1.00 0.00 N ATOM 68 CA ASP A 5 13.276 -3.202 0.918 1.00 0.00 C ATOM 69 C ASP A 5 14.644 -2.756 0.420 1.00 0.00 C ATOM 70 O ASP A 5 15.099 -3.242 -0.594 1.00 0.00 O ATOM 71 CB ASP A 5 13.447 -4.417 1.709 1.00 0.00 C ATOM 72 CG ASP A 5 14.213 -5.491 0.902 1.00 0.00 C ATOM 73 OD1 ASP A 5 13.604 -6.060 0.010 1.00 0.00 O ATOM 74 OD2 ASP A 5 15.373 -5.673 1.231 1.00 0.00 O ATOM 0 H ASP A 5 12.576 -4.054 -0.898 1.00 0.00 H new ATOM 0 HA ASP A 5 12.903 -2.338 1.468 1.00 0.00 H new ATOM 0 HB2 ASP A 5 13.991 -4.187 2.625 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.472 -4.804 2.005 1.00 0.00 H new ATOM 79 N THR A 6 15.266 -1.862 1.136 1.00 0.00 N ATOM 80 CA THR A 6 16.628 -1.404 0.696 1.00 0.00 C ATOM 81 C THR A 6 17.582 -2.400 1.393 1.00 0.00 C ATOM 82 O THR A 6 18.697 -2.631 0.974 1.00 0.00 O ATOM 83 CB THR A 6 16.864 0.032 1.181 1.00 0.00 C ATOM 84 OG1 THR A 6 15.705 0.740 0.759 1.00 0.00 O ATOM 85 CG2 THR A 6 17.973 0.714 0.364 1.00 0.00 C ATOM 0 H THR A 6 14.907 -1.432 1.989 1.00 0.00 H new ATOM 0 HA THR A 6 16.766 -1.391 -0.385 1.00 0.00 H new ATOM 0 HB THR A 6 17.094 0.027 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 6 15.776 1.678 1.035 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.120 1.731 0.728 1.00 0.00 H new ATOM 0 HG22 THR A 6 18.901 0.152 0.470 1.00 0.00 H new ATOM 0 HG23 THR A 6 17.685 0.743 -0.687 1.00 0.00 H new ATOM 93 N ILE A 7 17.075 -2.951 2.463 1.00 0.00 N ATOM 94 CA ILE A 7 17.766 -3.956 3.312 1.00 0.00 C ATOM 95 C ILE A 7 16.566 -4.740 3.840 1.00 0.00 C ATOM 96 O ILE A 7 15.519 -4.142 3.982 1.00 0.00 O ATOM 97 CB ILE A 7 18.561 -3.303 4.469 1.00 0.00 C ATOM 98 CG1 ILE A 7 17.732 -2.377 5.338 1.00 0.00 C ATOM 99 CG2 ILE A 7 19.759 -2.520 3.885 1.00 0.00 C ATOM 100 CD1 ILE A 7 16.834 -3.127 6.376 1.00 0.00 C ATOM 0 H ILE A 7 16.140 -2.723 2.801 1.00 0.00 H new ATOM 0 HA ILE A 7 18.513 -4.549 2.784 1.00 0.00 H new ATOM 0 HB ILE A 7 18.894 -4.116 5.114 1.00 0.00 H new ATOM 0 HG12 ILE A 7 18.399 -1.699 5.870 1.00 0.00 H new ATOM 0 HG13 ILE A 7 17.098 -1.763 4.698 1.00 0.00 H new ATOM 0 HG21 ILE A 7 20.322 -2.058 4.696 1.00 0.00 H new ATOM 0 HG22 ILE A 7 20.407 -3.203 3.336 1.00 0.00 H new ATOM 0 HG23 ILE A 7 19.394 -1.746 3.210 1.00 0.00 H new ATOM 0 HD11 ILE A 7 16.270 -2.401 6.962 1.00 0.00 H new ATOM 0 HD12 ILE A 7 16.142 -3.785 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 7 17.463 -3.719 7.041 1.00 0.00 H new ATOM 112 N PRO A 8 16.666 -6.012 4.107 1.00 0.00 N ATOM 113 CA PRO A 8 15.580 -6.806 4.695 1.00 0.00 C ATOM 114 C PRO A 8 16.031 -7.087 6.131 1.00 0.00 C ATOM 115 O PRO A 8 16.539 -6.279 6.885 1.00 0.00 O ATOM 116 CB PRO A 8 15.588 -7.974 3.738 1.00 0.00 C ATOM 117 CG PRO A 8 17.109 -8.291 3.621 1.00 0.00 C ATOM 118 CD PRO A 8 17.812 -6.920 3.871 1.00 0.00 C ATOM 0 HA PRO A 8 14.572 -6.402 4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.024 -8.822 4.126 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.151 -7.714 2.774 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.417 -9.035 4.355 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.357 -8.691 2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.483 -6.958 4.729 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.408 -6.607 3.014 1.00 0.00 H new ATOM 126 N LYS A 9 15.801 -8.338 6.362 1.00 0.00 N ATOM 127 CA LYS A 9 16.077 -9.095 7.593 1.00 0.00 C ATOM 128 C LYS A 9 17.421 -8.606 8.159 1.00 0.00 C ATOM 129 O LYS A 9 17.623 -8.468 9.349 1.00 0.00 O ATOM 130 CB LYS A 9 16.165 -10.530 7.151 1.00 0.00 C ATOM 131 CG LYS A 9 16.171 -11.551 8.324 1.00 0.00 C ATOM 132 CD LYS A 9 14.752 -11.844 8.866 1.00 0.00 C ATOM 133 CE LYS A 9 13.902 -12.589 7.802 1.00 0.00 C ATOM 134 NZ LYS A 9 14.507 -13.922 7.484 1.00 0.00 N ATOM 0 H LYS A 9 15.379 -8.930 5.647 1.00 0.00 H new ATOM 0 HA LYS A 9 15.320 -8.971 8.368 1.00 0.00 H new ATOM 0 HB2 LYS A 9 15.323 -10.750 6.495 1.00 0.00 H new ATOM 0 HB3 LYS A 9 17.072 -10.663 6.561 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.627 -12.482 7.988 1.00 0.00 H new ATOM 0 HG3 LYS A 9 16.792 -11.166 9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.820 -12.447 9.771 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.262 -10.910 9.141 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.885 -12.724 8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 9 13.836 -11.988 6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.796 -14.525 7.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.318 -13.792 6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.828 -14.376 8.363 1.00 0.00 H new ATOM 148 N SER A 10 18.303 -8.353 7.225 1.00 0.00 N ATOM 149 CA SER A 10 19.681 -7.882 7.551 1.00 0.00 C ATOM 150 C SER A 10 19.691 -6.796 8.596 1.00 0.00 C ATOM 151 O SER A 10 20.484 -6.853 9.517 1.00 0.00 O ATOM 152 CB SER A 10 20.322 -7.405 6.255 1.00 0.00 C ATOM 153 OG SER A 10 19.872 -8.395 5.328 1.00 0.00 O ATOM 0 H SER A 10 18.119 -8.456 6.227 1.00 0.00 H new ATOM 0 HA SER A 10 20.250 -8.706 7.983 1.00 0.00 H new ATOM 0 HB2 SER A 10 19.990 -6.404 5.978 1.00 0.00 H new ATOM 0 HB3 SER A 10 21.409 -7.373 6.324 1.00 0.00 H new ATOM 0 HG SER A 10 20.144 -8.142 4.421 1.00 0.00 H new ATOM 159 N ARG A 11 18.826 -5.834 8.438 1.00 0.00 N ATOM 160 CA ARG A 11 18.807 -4.761 9.457 1.00 0.00 C ATOM 161 C ARG A 11 17.381 -4.733 9.997 1.00 0.00 C ATOM 162 O ARG A 11 16.938 -3.751 10.548 1.00 0.00 O ATOM 163 CB ARG A 11 19.219 -3.423 8.802 1.00 0.00 C ATOM 164 CG ARG A 11 20.502 -3.636 7.947 1.00 0.00 C ATOM 165 CD ARG A 11 21.086 -2.264 7.523 1.00 0.00 C ATOM 166 NE ARG A 11 21.597 -1.569 8.753 1.00 0.00 N ATOM 167 CZ ARG A 11 21.480 -0.282 8.906 1.00 0.00 C ATOM 168 NH1 ARG A 11 22.388 0.482 8.387 1.00 0.00 N ATOM 169 NH2 ARG A 11 20.459 0.138 9.573 1.00 0.00 N ATOM 0 H ARG A 11 18.155 -5.747 7.675 1.00 0.00 H new ATOM 0 HA ARG A 11 19.511 -4.932 10.271 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.410 -3.048 8.175 1.00 0.00 H new ATOM 0 HB3 ARG A 11 19.402 -2.671 9.570 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.242 -4.195 8.519 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.267 -4.230 7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.892 -2.401 6.802 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.321 -1.660 7.036 1.00 0.00 H new ATOM 0 HE ARG A 11 22.046 -2.119 9.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.168 0.071 7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 11 22.323 1.495 8.491 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.788 -0.530 9.953 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.322 1.138 9.721 1.00 0.00 H new ATOM 183 N CYS A 12 16.700 -5.835 9.819 1.00 0.00 N ATOM 184 CA CYS A 12 15.306 -5.990 10.288 1.00 0.00 C ATOM 185 C CYS A 12 15.038 -7.304 10.984 1.00 0.00 C ATOM 186 O CYS A 12 15.022 -8.378 10.417 1.00 0.00 O ATOM 187 CB CYS A 12 14.314 -5.922 9.182 1.00 0.00 C ATOM 188 SG CYS A 12 13.438 -4.344 9.013 1.00 0.00 S ATOM 0 H CYS A 12 17.075 -6.659 9.349 1.00 0.00 H new ATOM 0 HA CYS A 12 15.192 -5.158 10.983 1.00 0.00 H new ATOM 0 HB2 CYS A 12 14.827 -6.135 8.244 1.00 0.00 H new ATOM 0 HB3 CYS A 12 13.578 -6.712 9.329 1.00 0.00 H new ATOM 193 N THR A 13 14.818 -7.150 12.238 1.00 0.00 N ATOM 194 CA THR A 13 14.526 -8.291 13.121 1.00 0.00 C ATOM 195 C THR A 13 13.430 -7.700 13.969 1.00 0.00 C ATOM 196 O THR A 13 13.266 -6.497 13.931 1.00 0.00 O ATOM 197 CB THR A 13 15.843 -8.598 13.833 1.00 0.00 C ATOM 198 OG1 THR A 13 16.209 -7.385 14.485 1.00 0.00 O ATOM 199 CG2 THR A 13 16.897 -8.774 12.703 1.00 0.00 C ATOM 0 H THR A 13 14.828 -6.246 12.710 1.00 0.00 H new ATOM 0 HA THR A 13 14.199 -9.241 12.699 1.00 0.00 H new ATOM 0 HB THR A 13 15.777 -9.455 14.504 1.00 0.00 H new ATOM 0 HG1 THR A 13 17.053 -7.514 14.967 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.869 -8.997 13.143 1.00 0.00 H new ATOM 0 HG22 THR A 13 16.597 -9.594 12.051 1.00 0.00 H new ATOM 0 HG23 THR A 13 16.964 -7.854 12.122 1.00 0.00 H new ATOM 207 N ALA A 14 12.699 -8.475 14.715 1.00 0.00 N ATOM 208 CA ALA A 14 11.612 -7.865 15.542 1.00 0.00 C ATOM 209 C ALA A 14 12.128 -6.649 16.299 1.00 0.00 C ATOM 210 O ALA A 14 11.375 -5.761 16.636 1.00 0.00 O ATOM 211 CB ALA A 14 11.081 -8.912 16.534 1.00 0.00 C ATOM 0 H ALA A 14 12.799 -9.487 14.792 1.00 0.00 H new ATOM 0 HA ALA A 14 10.807 -7.540 14.883 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.288 -8.471 17.139 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.686 -9.766 15.984 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.892 -9.242 17.183 1.00 0.00 H new ATOM 217 N PHE A 15 13.411 -6.636 16.526 1.00 0.00 N ATOM 218 CA PHE A 15 13.989 -5.486 17.259 1.00 0.00 C ATOM 219 C PHE A 15 13.979 -4.257 16.357 1.00 0.00 C ATOM 220 O PHE A 15 13.490 -3.232 16.779 1.00 0.00 O ATOM 221 CB PHE A 15 15.441 -5.823 17.692 1.00 0.00 C ATOM 222 CG PHE A 15 16.013 -4.668 18.540 1.00 0.00 C ATOM 223 CD1 PHE A 15 16.520 -3.532 17.934 1.00 0.00 C ATOM 224 CD2 PHE A 15 16.026 -4.744 19.921 1.00 0.00 C ATOM 225 CE1 PHE A 15 17.028 -2.493 18.685 1.00 0.00 C ATOM 226 CE2 PHE A 15 16.535 -3.705 20.675 1.00 0.00 C ATOM 227 CZ PHE A 15 17.035 -2.579 20.059 1.00 0.00 C ATOM 0 H PHE A 15 14.071 -7.359 16.240 1.00 0.00 H new ATOM 0 HA PHE A 15 13.395 -5.279 18.149 1.00 0.00 H new ATOM 0 HB2 PHE A 15 15.454 -6.749 18.266 1.00 0.00 H new ATOM 0 HB3 PHE A 15 16.065 -5.985 16.813 1.00 0.00 H new ATOM 0 HD1 PHE A 15 16.518 -3.458 16.857 1.00 0.00 H new ATOM 0 HD2 PHE A 15 15.635 -5.622 20.413 1.00 0.00 H new ATOM 0 HE1 PHE A 15 17.420 -1.613 18.196 1.00 0.00 H new ATOM 0 HE2 PHE A 15 16.541 -3.776 21.753 1.00 0.00 H new ATOM 0 HZ PHE A 15 17.431 -1.767 20.651 1.00 0.00 H new ATOM 237 N GLN A 16 14.478 -4.337 15.147 1.00 0.00 N ATOM 238 CA GLN A 16 14.441 -3.071 14.317 1.00 0.00 C ATOM 239 C GLN A 16 13.089 -2.908 13.612 1.00 0.00 C ATOM 240 O GLN A 16 12.695 -1.829 13.223 1.00 0.00 O ATOM 241 CB GLN A 16 15.569 -3.066 13.228 1.00 0.00 C ATOM 242 CG GLN A 16 16.964 -3.307 13.869 1.00 0.00 C ATOM 243 CD GLN A 16 18.120 -2.709 13.022 1.00 0.00 C ATOM 244 OE1 GLN A 16 18.307 -1.509 12.939 1.00 0.00 O ATOM 245 NE2 GLN A 16 18.933 -3.493 12.379 1.00 0.00 N ATOM 0 H GLN A 16 14.887 -5.163 14.711 1.00 0.00 H new ATOM 0 HA GLN A 16 14.598 -2.243 15.008 1.00 0.00 H new ATOM 0 HB2 GLN A 16 15.367 -3.839 12.487 1.00 0.00 H new ATOM 0 HB3 GLN A 16 15.567 -2.112 12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 16 16.983 -2.866 14.866 1.00 0.00 H new ATOM 0 HG3 GLN A 16 17.124 -4.378 13.991 1.00 0.00 H new ATOM 0 HE21 GLN A 16 18.809 -4.504 12.424 1.00 0.00 H new ATOM 0 HE22 GLN A 16 19.695 -3.097 11.829 1.00 0.00 H new ATOM 254 N CYS A 17 12.410 -4.011 13.486 1.00 0.00 N ATOM 255 CA CYS A 17 11.073 -4.089 12.830 1.00 0.00 C ATOM 256 C CYS A 17 10.064 -3.510 13.850 1.00 0.00 C ATOM 257 O CYS A 17 9.208 -2.719 13.511 1.00 0.00 O ATOM 258 CB CYS A 17 10.887 -5.594 12.516 1.00 0.00 C ATOM 259 SG CYS A 17 9.686 -6.296 11.362 1.00 0.00 S ATOM 0 H CYS A 17 12.746 -4.911 13.830 1.00 0.00 H new ATOM 0 HA CYS A 17 10.945 -3.526 11.905 1.00 0.00 H new ATOM 0 HB2 CYS A 17 11.861 -5.947 12.178 1.00 0.00 H new ATOM 0 HB3 CYS A 17 10.689 -6.073 13.475 1.00 0.00 H new ATOM 264 N LYS A 18 10.179 -3.898 15.096 1.00 0.00 N ATOM 265 CA LYS A 18 9.209 -3.356 16.096 1.00 0.00 C ATOM 266 C LYS A 18 9.681 -2.033 16.698 1.00 0.00 C ATOM 267 O LYS A 18 8.875 -1.151 16.917 1.00 0.00 O ATOM 268 CB LYS A 18 9.007 -4.408 17.223 1.00 0.00 C ATOM 269 CG LYS A 18 7.720 -4.090 18.040 1.00 0.00 C ATOM 270 CD LYS A 18 7.390 -5.247 19.025 1.00 0.00 C ATOM 271 CE LYS A 18 7.130 -6.576 18.264 1.00 0.00 C ATOM 272 NZ LYS A 18 6.079 -6.385 17.217 1.00 0.00 N ATOM 0 H LYS A 18 10.879 -4.546 15.456 1.00 0.00 H new ATOM 0 HA LYS A 18 8.267 -3.159 15.584 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.933 -5.405 16.789 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.873 -4.412 17.885 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.856 -3.162 18.595 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.882 -3.935 17.361 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.216 -5.380 19.723 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.512 -4.986 19.616 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.054 -6.923 17.801 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.816 -7.348 18.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.760 -7.313 16.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.272 -5.871 17.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.473 -5.838 16.425 1.00 0.00 H new ATOM 286 N HIS A 19 10.955 -1.901 16.968 1.00 0.00 N ATOM 287 CA HIS A 19 11.438 -0.635 17.558 1.00 0.00 C ATOM 288 C HIS A 19 11.745 0.496 16.562 1.00 0.00 C ATOM 289 O HIS A 19 11.704 1.634 16.992 1.00 0.00 O ATOM 290 CB HIS A 19 12.677 -0.982 18.381 1.00 0.00 C ATOM 291 CG HIS A 19 12.432 -2.119 19.301 1.00 0.00 C ATOM 292 ND1 HIS A 19 11.286 -2.639 19.472 1.00 0.00 N ATOM 293 CD2 HIS A 19 13.290 -2.835 20.106 1.00 0.00 C ATOM 294 CE1 HIS A 19 11.402 -3.594 20.303 1.00 0.00 C ATOM 295 NE2 HIS A 19 12.622 -3.773 20.740 1.00 0.00 N ATOM 0 H HIS A 19 11.668 -2.612 16.805 1.00 0.00 H new ATOM 0 HA HIS A 19 10.628 -0.222 18.160 1.00 0.00 H new ATOM 0 HB2 HIS A 19 13.500 -1.229 17.711 1.00 0.00 H new ATOM 0 HB3 HIS A 19 12.986 -0.110 18.957 1.00 0.00 H new ATOM 0 HD2 HIS A 19 14.350 -2.653 20.202 1.00 0.00 H new ATOM 0 HE1 HIS A 19 10.568 -4.203 20.620 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.968 -4.465 21.405 1.00 0.00 H new ATOM 303 N SER A 20 12.039 0.244 15.305 1.00 0.00 N ATOM 304 CA SER A 20 12.327 1.377 14.390 1.00 0.00 C ATOM 305 C SER A 20 11.228 1.526 13.316 1.00 0.00 C ATOM 306 O SER A 20 11.196 0.792 12.350 1.00 0.00 O ATOM 307 CB SER A 20 13.673 1.077 13.783 1.00 0.00 C ATOM 308 OG SER A 20 14.538 0.836 14.885 1.00 0.00 O ATOM 0 H SER A 20 12.089 -0.685 14.887 1.00 0.00 H new ATOM 0 HA SER A 20 12.341 2.329 14.920 1.00 0.00 H new ATOM 0 HB2 SER A 20 13.623 0.209 13.126 1.00 0.00 H new ATOM 0 HB3 SER A 20 14.028 1.913 13.181 1.00 0.00 H new ATOM 0 HG SER A 20 15.438 0.631 14.556 1.00 0.00 H new ATOM 314 N MET A 21 10.336 2.466 13.464 1.00 0.00 N ATOM 315 CA MET A 21 9.254 2.638 12.438 1.00 0.00 C ATOM 316 C MET A 21 9.806 2.773 11.019 1.00 0.00 C ATOM 317 O MET A 21 9.272 2.189 10.105 1.00 0.00 O ATOM 318 CB MET A 21 8.454 3.881 12.857 1.00 0.00 C ATOM 319 CG MET A 21 7.797 3.628 14.223 1.00 0.00 C ATOM 320 SD MET A 21 7.462 5.107 15.208 1.00 0.00 S ATOM 321 CE MET A 21 9.151 5.327 15.828 1.00 0.00 C ATOM 0 H MET A 21 10.304 3.122 14.244 1.00 0.00 H new ATOM 0 HA MET A 21 8.619 1.753 12.406 1.00 0.00 H new ATOM 0 HB2 MET A 21 9.111 4.749 12.912 1.00 0.00 H new ATOM 0 HB3 MET A 21 7.692 4.105 12.111 1.00 0.00 H new ATOM 0 HG2 MET A 21 6.858 3.098 14.063 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.442 2.966 14.800 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.178 6.171 16.518 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.468 4.423 16.348 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.823 5.520 14.992 1.00 0.00 H new ATOM 331 N LYS A 22 10.852 3.528 10.850 1.00 0.00 N ATOM 332 CA LYS A 22 11.430 3.686 9.477 1.00 0.00 C ATOM 333 C LYS A 22 11.967 2.352 8.922 1.00 0.00 C ATOM 334 O LYS A 22 12.231 2.208 7.739 1.00 0.00 O ATOM 335 CB LYS A 22 12.542 4.772 9.586 1.00 0.00 C ATOM 336 CG LYS A 22 13.579 4.364 10.684 1.00 0.00 C ATOM 337 CD LYS A 22 14.384 5.590 11.177 1.00 0.00 C ATOM 338 CE LYS A 22 15.239 5.157 12.386 1.00 0.00 C ATOM 339 NZ LYS A 22 16.007 6.318 12.923 1.00 0.00 N ATOM 0 H LYS A 22 11.332 4.040 11.590 1.00 0.00 H new ATOM 0 HA LYS A 22 10.664 3.997 8.767 1.00 0.00 H new ATOM 0 HB2 LYS A 22 13.044 4.889 8.625 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.098 5.736 9.833 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.060 3.904 11.525 1.00 0.00 H new ATOM 0 HG3 LYS A 22 14.262 3.615 10.283 1.00 0.00 H new ATOM 0 HD2 LYS A 22 15.021 5.971 10.379 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.709 6.398 11.460 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.597 4.746 13.165 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.926 4.365 12.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.578 6.011 13.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 16.634 6.692 12.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.346 7.062 13.225 1.00 0.00 H new ATOM 353 N TYR A 23 12.117 1.393 9.793 1.00 0.00 N ATOM 354 CA TYR A 23 12.620 0.090 9.316 1.00 0.00 C ATOM 355 C TYR A 23 11.424 -0.615 8.717 1.00 0.00 C ATOM 356 O TYR A 23 11.487 -1.032 7.579 1.00 0.00 O ATOM 357 CB TYR A 23 13.194 -0.666 10.497 1.00 0.00 C ATOM 358 CG TYR A 23 14.655 -0.253 10.668 1.00 0.00 C ATOM 359 CD1 TYR A 23 15.000 1.026 11.051 1.00 0.00 C ATOM 360 CD2 TYR A 23 15.648 -1.171 10.457 1.00 0.00 C ATOM 361 CE1 TYR A 23 16.322 1.376 11.226 1.00 0.00 C ATOM 362 CE2 TYR A 23 16.965 -0.822 10.631 1.00 0.00 C ATOM 363 CZ TYR A 23 17.314 0.450 11.018 1.00 0.00 C ATOM 364 OH TYR A 23 18.637 0.781 11.222 1.00 0.00 O ATOM 0 H TYR A 23 11.916 1.458 10.791 1.00 0.00 H new ATOM 0 HA TYR A 23 13.412 0.177 8.573 1.00 0.00 H new ATOM 0 HB2 TYR A 23 12.628 -0.443 11.402 1.00 0.00 H new ATOM 0 HB3 TYR A 23 13.120 -1.741 10.332 1.00 0.00 H new ATOM 0 HD1 TYR A 23 14.226 1.761 11.216 1.00 0.00 H new ATOM 0 HD2 TYR A 23 15.395 -2.176 10.152 1.00 0.00 H new ATOM 0 HE1 TYR A 23 16.578 2.381 11.527 1.00 0.00 H new ATOM 0 HE2 TYR A 23 17.737 -1.558 10.461 1.00 0.00 H new ATOM 0 HH TYR A 23 19.039 0.147 11.852 1.00 0.00 H new ATOM 374 N ARG A 24 10.355 -0.733 9.456 1.00 0.00 N ATOM 375 CA ARG A 24 9.184 -1.427 8.862 1.00 0.00 C ATOM 376 C ARG A 24 8.583 -0.556 7.716 1.00 0.00 C ATOM 377 O ARG A 24 8.268 -0.990 6.625 1.00 0.00 O ATOM 378 CB ARG A 24 8.049 -1.631 9.924 1.00 0.00 C ATOM 379 CG ARG A 24 8.011 -3.034 10.587 1.00 0.00 C ATOM 380 CD ARG A 24 6.520 -3.486 10.714 1.00 0.00 C ATOM 381 NE ARG A 24 5.757 -2.440 11.457 1.00 0.00 N ATOM 382 CZ ARG A 24 5.393 -2.651 12.688 1.00 0.00 C ATOM 383 NH1 ARG A 24 6.311 -2.650 13.607 1.00 0.00 N ATOM 384 NH2 ARG A 24 4.130 -2.849 12.921 1.00 0.00 N ATOM 0 H ARG A 24 10.244 -0.392 10.411 1.00 0.00 H new ATOM 0 HA ARG A 24 9.530 -2.392 8.493 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.165 -0.880 10.706 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.087 -1.447 9.445 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.574 -3.750 9.989 1.00 0.00 H new ATOM 0 HG3 ARG A 24 8.481 -3.001 11.570 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.087 -3.637 9.725 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.459 -4.440 11.238 1.00 0.00 H new ATOM 0 HE ARG A 24 5.521 -1.560 10.999 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.286 -2.487 13.354 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.057 -2.812 14.581 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.461 -2.836 12.151 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.808 -3.018 13.874 1.00 0.00 H new ATOM 398 N LEU A 25 8.459 0.703 8.008 1.00 0.00 N ATOM 399 CA LEU A 25 7.888 1.682 7.070 1.00 0.00 C ATOM 400 C LEU A 25 8.740 2.225 5.947 1.00 0.00 C ATOM 401 O LEU A 25 8.258 3.038 5.185 1.00 0.00 O ATOM 402 CB LEU A 25 7.404 2.796 7.930 1.00 0.00 C ATOM 403 CG LEU A 25 6.381 2.298 8.999 1.00 0.00 C ATOM 404 CD1 LEU A 25 6.036 3.463 9.927 1.00 0.00 C ATOM 405 CD2 LEU A 25 5.094 1.767 8.333 1.00 0.00 C ATOM 0 H LEU A 25 8.745 1.104 8.901 1.00 0.00 H new ATOM 0 HA LEU A 25 7.130 1.147 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.252 3.265 8.429 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.937 3.560 7.308 1.00 0.00 H new ATOM 0 HG LEU A 25 6.829 1.481 9.564 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.322 3.129 10.680 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.942 3.817 10.419 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.598 4.274 9.345 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.400 1.427 9.102 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.630 2.564 7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.342 0.935 7.674 1.00 0.00 H new ATOM 417 N SER A 26 9.968 1.817 5.860 1.00 0.00 N ATOM 418 CA SER A 26 10.821 2.342 4.739 1.00 0.00 C ATOM 419 C SER A 26 11.900 1.371 4.285 1.00 0.00 C ATOM 420 O SER A 26 12.055 1.132 3.101 1.00 0.00 O ATOM 421 CB SER A 26 11.500 3.670 5.154 1.00 0.00 C ATOM 422 OG SER A 26 10.432 4.591 5.347 1.00 0.00 O ATOM 0 H SER A 26 10.421 1.159 6.494 1.00 0.00 H new ATOM 0 HA SER A 26 10.141 2.494 3.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 12.083 3.546 6.067 1.00 0.00 H new ATOM 0 HB3 SER A 26 12.186 4.019 4.383 1.00 0.00 H new ATOM 0 HG SER A 26 9.608 4.220 4.969 1.00 0.00 H new ATOM 428 N PHE A 27 12.638 0.822 5.206 1.00 0.00 N ATOM 429 CA PHE A 27 13.703 -0.134 4.766 1.00 0.00 C ATOM 430 C PHE A 27 13.235 -1.533 4.410 1.00 0.00 C ATOM 431 O PHE A 27 13.716 -2.078 3.438 1.00 0.00 O ATOM 432 CB PHE A 27 14.748 -0.336 5.839 1.00 0.00 C ATOM 433 CG PHE A 27 15.456 0.978 6.235 1.00 0.00 C ATOM 434 CD1 PHE A 27 15.783 1.940 5.290 1.00 0.00 C ATOM 435 CD2 PHE A 27 15.780 1.218 7.557 1.00 0.00 C ATOM 436 CE1 PHE A 27 16.417 3.107 5.664 1.00 0.00 C ATOM 437 CE2 PHE A 27 16.414 2.385 7.930 1.00 0.00 C ATOM 438 CZ PHE A 27 16.734 3.332 6.985 1.00 0.00 C ATOM 0 H PHE A 27 12.561 0.981 6.210 1.00 0.00 H new ATOM 0 HA PHE A 27 14.086 0.352 3.869 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.278 -0.771 6.721 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.490 -1.052 5.487 1.00 0.00 H new ATOM 0 HD1 PHE A 27 15.539 1.774 4.251 1.00 0.00 H new ATOM 0 HD2 PHE A 27 15.534 0.482 8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 27 16.666 3.847 4.918 1.00 0.00 H new ATOM 0 HE2 PHE A 27 16.660 2.556 8.968 1.00 0.00 H new ATOM 0 HZ PHE A 27 17.230 4.246 7.277 1.00 0.00 H new ATOM 448 N CYS A 28 12.338 -2.047 5.205 1.00 0.00 N ATOM 449 CA CYS A 28 11.765 -3.400 5.038 1.00 0.00 C ATOM 450 C CYS A 28 10.337 -3.477 4.553 1.00 0.00 C ATOM 451 O CYS A 28 9.614 -4.392 4.917 1.00 0.00 O ATOM 452 CB CYS A 28 11.897 -4.007 6.365 1.00 0.00 C ATOM 453 SG CYS A 28 13.554 -3.812 7.072 1.00 0.00 S ATOM 0 H CYS A 28 11.962 -1.546 6.010 1.00 0.00 H new ATOM 0 HA CYS A 28 12.301 -3.914 4.240 1.00 0.00 H new ATOM 0 HB2 CYS A 28 11.166 -3.559 7.038 1.00 0.00 H new ATOM 0 HB3 CYS A 28 11.659 -5.069 6.298 1.00 0.00 H new ATOM 458 N ARG A 29 9.948 -2.543 3.748 1.00 0.00 N ATOM 459 CA ARG A 29 8.551 -2.551 3.218 1.00 0.00 C ATOM 460 C ARG A 29 8.338 -3.878 2.457 1.00 0.00 C ATOM 461 O ARG A 29 7.250 -4.187 2.026 1.00 0.00 O ATOM 462 CB ARG A 29 8.370 -1.312 2.293 1.00 0.00 C ATOM 463 CG ARG A 29 9.443 -0.228 2.579 1.00 0.00 C ATOM 464 CD ARG A 29 9.106 1.049 1.859 1.00 0.00 C ATOM 465 NE ARG A 29 8.129 1.766 2.718 1.00 0.00 N ATOM 466 CZ ARG A 29 7.527 2.822 2.270 1.00 0.00 C ATOM 467 NH1 ARG A 29 8.250 3.723 1.677 1.00 0.00 N ATOM 468 NH2 ARG A 29 6.247 2.902 2.445 1.00 0.00 N ATOM 0 H ARG A 29 10.530 -1.769 3.428 1.00 0.00 H new ATOM 0 HA ARG A 29 7.810 -2.488 4.015 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.434 -1.623 1.250 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.376 -0.889 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.504 -0.043 3.651 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.423 -0.584 2.261 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.999 1.653 1.699 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.681 0.841 0.877 1.00 0.00 H new ATOM 0 HE ARG A 29 7.932 1.427 3.660 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.256 3.585 1.577 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.812 4.568 1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.749 2.150 2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.736 3.717 2.107 1.00 0.00 H new ATOM 482 N LYS A 30 9.380 -4.649 2.298 1.00 0.00 N ATOM 483 CA LYS A 30 9.248 -5.942 1.586 1.00 0.00 C ATOM 484 C LYS A 30 8.464 -6.928 2.446 1.00 0.00 C ATOM 485 O LYS A 30 7.926 -7.864 1.892 1.00 0.00 O ATOM 486 CB LYS A 30 10.653 -6.491 1.274 1.00 0.00 C ATOM 487 CG LYS A 30 11.544 -6.740 2.529 1.00 0.00 C ATOM 488 CD LYS A 30 11.199 -8.072 3.223 1.00 0.00 C ATOM 489 CE LYS A 30 12.453 -8.658 3.894 1.00 0.00 C ATOM 490 NZ LYS A 30 12.131 -9.923 4.623 1.00 0.00 N ATOM 0 H LYS A 30 10.319 -4.434 2.634 1.00 0.00 H new ATOM 0 HA LYS A 30 8.707 -5.797 0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.550 -7.428 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.165 -5.790 0.614 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.593 -6.745 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.415 -5.919 3.234 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.420 -7.912 3.968 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.803 -8.779 2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.215 -8.853 3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.871 -7.930 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.994 -10.297 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.421 -9.729 5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.754 -10.623 3.953 1.00 0.00 H new ATOM 504 N THR A 31 8.415 -6.723 3.750 1.00 0.00 N ATOM 505 CA THR A 31 7.632 -7.695 4.605 1.00 0.00 C ATOM 506 C THR A 31 7.783 -7.481 6.078 1.00 0.00 C ATOM 507 O THR A 31 6.813 -7.623 6.797 1.00 0.00 O ATOM 508 CB THR A 31 8.018 -9.200 4.281 1.00 0.00 C ATOM 509 OG1 THR A 31 6.978 -9.686 3.443 1.00 0.00 O ATOM 510 CG2 THR A 31 7.983 -10.192 5.467 1.00 0.00 C ATOM 0 H THR A 31 8.865 -5.954 4.247 1.00 0.00 H new ATOM 0 HA THR A 31 6.592 -7.499 4.345 1.00 0.00 H new ATOM 0 HB THR A 31 9.036 -9.164 3.892 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.044 -9.264 2.561 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.266 -11.185 5.119 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.683 -9.864 6.236 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.976 -10.226 5.883 1.00 0.00 H new ATOM 518 N CYS A 32 8.963 -7.150 6.517 1.00 0.00 N ATOM 519 CA CYS A 32 9.080 -6.936 7.995 1.00 0.00 C ATOM 520 C CYS A 32 8.177 -5.772 8.290 1.00 0.00 C ATOM 521 O CYS A 32 7.425 -5.707 9.240 1.00 0.00 O ATOM 522 CB CYS A 32 10.453 -6.499 8.429 1.00 0.00 C ATOM 523 SG CYS A 32 10.842 -7.280 10.011 1.00 0.00 S ATOM 0 H CYS A 32 9.809 -7.023 5.961 1.00 0.00 H new ATOM 0 HA CYS A 32 8.844 -7.871 8.504 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.192 -6.779 7.679 1.00 0.00 H new ATOM 0 HB3 CYS A 32 10.491 -5.414 8.525 1.00 0.00 H new ATOM 528 N GLY A 33 8.349 -4.906 7.344 1.00 0.00 N ATOM 529 CA GLY A 33 7.654 -3.640 7.329 1.00 0.00 C ATOM 530 C GLY A 33 6.353 -3.517 6.607 1.00 0.00 C ATOM 531 O GLY A 33 5.309 -3.288 7.179 1.00 0.00 O ATOM 0 H GLY A 33 8.976 -5.049 6.552 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.479 -3.353 8.366 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.333 -2.901 6.904 1.00 0.00 H new ATOM 535 N THR A 34 6.508 -3.690 5.335 1.00 0.00 N ATOM 536 CA THR A 34 5.380 -3.616 4.364 1.00 0.00 C ATOM 537 C THR A 34 4.427 -2.424 4.535 1.00 0.00 C ATOM 538 O THR A 34 3.219 -2.545 4.549 1.00 0.00 O ATOM 539 CB THR A 34 4.730 -5.018 4.470 1.00 0.00 C ATOM 540 OG1 THR A 34 3.711 -5.165 3.490 1.00 0.00 O ATOM 541 CG2 THR A 34 4.045 -5.380 5.801 1.00 0.00 C ATOM 0 H THR A 34 7.410 -3.889 4.903 1.00 0.00 H new ATOM 0 HA THR A 34 5.724 -3.399 3.353 1.00 0.00 H new ATOM 0 HB THR A 34 5.591 -5.675 4.347 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.075 -4.423 3.565 1.00 0.00 H new ATOM 0 HG21 THR A 34 3.634 -6.387 5.736 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.775 -5.337 6.609 1.00 0.00 H new ATOM 0 HG23 THR A 34 3.241 -4.672 6.001 1.00 0.00 H new ATOM 549 N CYS A 35 5.089 -1.299 4.637 1.00 0.00 N ATOM 550 CA CYS A 35 4.487 0.041 4.797 1.00 0.00 C ATOM 551 C CYS A 35 3.403 0.271 5.879 1.00 0.00 C ATOM 552 O CYS A 35 3.001 1.421 5.956 1.00 0.00 O ATOM 553 CB CYS A 35 3.948 0.412 3.429 1.00 0.00 C ATOM 554 SG CYS A 35 4.976 0.398 1.935 1.00 0.00 S ATOM 555 OXT CYS A 35 3.028 -0.659 6.567 1.00 0.00 O ATOM 0 H CYS A 35 6.108 -1.269 4.612 1.00 0.00 H new ATOM 0 HA CYS A 35 5.286 0.675 5.182 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.108 -0.255 3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.542 1.420 3.518 1.00 0.00 H new TER 560 CYS A 35