USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 177 hydrogens (1 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 Single : A 1 CYS N :NH3+ -109:sc= 0.126 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.330 2.429 -4.500 1.00 0.00 N ATOM 2 CA CYS A 1 10.320 2.146 -3.442 1.00 0.00 C ATOM 3 C CYS A 1 9.240 3.227 -3.465 1.00 0.00 C ATOM 4 O CYS A 1 9.387 4.252 -4.099 1.00 0.00 O ATOM 5 CB CYS A 1 11.001 2.128 -2.071 1.00 0.00 C ATOM 6 SG CYS A 1 11.436 3.813 -1.571 1.00 0.00 S ATOM 0 H1 CYS A 1 11.237 1.730 -5.265 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.174 3.384 -4.882 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.285 2.371 -4.093 1.00 0.00 H new ATOM 0 HA CYS A 1 9.863 1.174 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.336 1.681 -1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.897 1.509 -2.109 1.00 0.00 H new ATOM 13 N LYS A 2 8.154 3.008 -2.778 1.00 0.00 N ATOM 14 CA LYS A 2 7.071 4.025 -2.767 1.00 0.00 C ATOM 15 C LYS A 2 6.872 4.562 -1.349 1.00 0.00 C ATOM 16 O LYS A 2 7.469 4.087 -0.407 1.00 0.00 O ATOM 17 CB LYS A 2 5.772 3.388 -3.256 1.00 0.00 C ATOM 18 CG LYS A 2 5.832 3.223 -4.773 1.00 0.00 C ATOM 19 CD LYS A 2 5.424 4.535 -5.443 1.00 0.00 C ATOM 20 CE LYS A 2 6.172 4.686 -6.769 1.00 0.00 C ATOM 21 NZ LYS A 2 5.334 4.145 -7.875 1.00 0.00 N ATOM 0 H LYS A 2 7.971 2.170 -2.225 1.00 0.00 H new ATOM 0 HA LYS A 2 7.347 4.849 -3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.626 2.419 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.921 4.011 -2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.840 2.943 -5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.168 2.419 -5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.348 4.547 -5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.651 5.376 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.401 5.736 -6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.123 4.155 -6.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.842 4.247 -8.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.137 3.139 -7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.438 4.671 -7.921 1.00 0.00 H new ATOM 35 N GLY A 3 6.031 5.546 -1.193 1.00 0.00 N ATOM 36 CA GLY A 3 5.787 6.109 0.164 1.00 0.00 C ATOM 37 C GLY A 3 4.314 5.920 0.526 1.00 0.00 C ATOM 38 O GLY A 3 3.534 5.417 -0.260 1.00 0.00 O ATOM 0 H GLY A 3 5.502 5.985 -1.947 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.421 5.611 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.046 7.167 0.184 1.00 0.00 H new ATOM 42 N LYS A 4 3.921 6.314 1.706 1.00 0.00 N ATOM 43 CA LYS A 4 2.510 6.153 2.111 1.00 0.00 C ATOM 44 C LYS A 4 1.603 6.931 1.166 1.00 0.00 C ATOM 45 O LYS A 4 1.964 7.966 0.644 1.00 0.00 O ATOM 46 CB LYS A 4 2.353 6.690 3.521 1.00 0.00 C ATOM 47 CG LYS A 4 2.724 5.599 4.517 1.00 0.00 C ATOM 48 CD LYS A 4 3.720 6.154 5.540 1.00 0.00 C ATOM 49 CE LYS A 4 2.977 7.033 6.548 1.00 0.00 C ATOM 50 NZ LYS A 4 3.810 8.223 6.883 1.00 0.00 N ATOM 0 H LYS A 4 4.526 6.743 2.406 1.00 0.00 H new ATOM 0 HA LYS A 4 2.232 5.100 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.991 7.562 3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.326 7.016 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.830 5.237 5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.161 4.748 3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.223 5.336 6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.492 6.734 5.035 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.021 7.351 6.133 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.759 6.463 7.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.304 8.819 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.712 7.910 7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.997 8.771 6.019 1.00 0.00 H new ATOM 64 N GLY A 5 0.424 6.431 0.947 1.00 0.00 N ATOM 65 CA GLY A 5 -0.526 7.127 0.036 1.00 0.00 C ATOM 66 C GLY A 5 -0.255 6.691 -1.403 1.00 0.00 C ATOM 67 O GLY A 5 -1.057 6.904 -2.290 1.00 0.00 O ATOM 0 H GLY A 5 0.073 5.567 1.360 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.553 6.890 0.313 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.412 8.207 0.129 1.00 0.00 H new ATOM 71 N ALA A 6 0.870 6.075 -1.637 1.00 0.00 N ATOM 72 CA ALA A 6 1.196 5.620 -3.013 1.00 0.00 C ATOM 73 C ALA A 6 0.404 4.354 -3.325 1.00 0.00 C ATOM 74 O ALA A 6 0.977 3.302 -3.516 1.00 0.00 O ATOM 75 CB ALA A 6 2.692 5.319 -3.110 1.00 0.00 C ATOM 0 H ALA A 6 1.578 5.868 -0.932 1.00 0.00 H new ATOM 0 HA ALA A 6 0.936 6.401 -3.727 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.931 4.985 -4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.260 6.221 -2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.953 4.536 -2.398 1.00 0.00 H new ATOM 81 N LYS A 7 -0.909 4.465 -3.362 1.00 0.00 N ATOM 82 CA LYS A 7 -1.806 3.303 -3.652 1.00 0.00 C ATOM 83 C LYS A 7 -1.034 2.095 -4.162 1.00 0.00 C ATOM 84 O LYS A 7 -0.256 2.178 -5.093 1.00 0.00 O ATOM 85 CB LYS A 7 -2.833 3.722 -4.689 1.00 0.00 C ATOM 86 CG LYS A 7 -4.005 4.345 -3.952 1.00 0.00 C ATOM 87 CD LYS A 7 -4.610 5.471 -4.791 1.00 0.00 C ATOM 88 CE LYS A 7 -5.851 4.953 -5.524 1.00 0.00 C ATOM 89 NZ LYS A 7 -7.067 5.608 -4.964 1.00 0.00 N ATOM 0 H LYS A 7 -1.405 5.341 -3.198 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.292 3.011 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.400 4.435 -5.390 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.161 2.861 -5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.761 3.587 -3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.674 4.735 -2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.877 6.312 -4.151 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.877 5.837 -5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.770 5.162 -6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.925 3.871 -5.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.910 5.257 -5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.145 5.387 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.995 6.638 -5.089 1.00 0.00 H new ATOM 103 N CYS A 8 -1.251 0.972 -3.553 1.00 0.00 N ATOM 104 CA CYS A 8 -0.528 -0.252 -3.990 1.00 0.00 C ATOM 105 C CYS A 8 -1.565 -1.277 -4.475 1.00 0.00 C ATOM 106 O CYS A 8 -2.752 -1.011 -4.481 1.00 0.00 O ATOM 107 CB CYS A 8 0.327 -0.771 -2.800 1.00 0.00 C ATOM 108 SG CYS A 8 -0.054 -2.493 -2.348 1.00 0.00 S ATOM 0 H CYS A 8 -1.895 0.844 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 8 0.152 -0.054 -4.818 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.383 -0.694 -3.058 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.163 -0.129 -1.935 1.00 0.00 H new ATOM 113 N SER A 9 -1.137 -2.438 -4.876 1.00 0.00 N ATOM 114 CA SER A 9 -2.105 -3.463 -5.350 1.00 0.00 C ATOM 115 C SER A 9 -2.524 -4.317 -4.167 1.00 0.00 C ATOM 116 O SER A 9 -3.658 -4.299 -3.735 1.00 0.00 O ATOM 117 CB SER A 9 -1.429 -4.355 -6.386 1.00 0.00 C ATOM 118 OG SER A 9 -1.845 -3.962 -7.689 1.00 0.00 O ATOM 0 H SER A 9 -0.158 -2.723 -4.896 1.00 0.00 H new ATOM 0 HA SER A 9 -2.973 -2.977 -5.794 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.345 -4.276 -6.299 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.688 -5.399 -6.208 1.00 0.00 H new ATOM 0 HG SER A 9 -1.411 -4.533 -8.357 1.00 0.00 H new ATOM 124 N ARG A 10 -1.605 -5.053 -3.640 1.00 0.00 N ATOM 125 CA ARG A 10 -1.912 -5.916 -2.471 1.00 0.00 C ATOM 126 C ARG A 10 -0.743 -6.870 -2.233 1.00 0.00 C ATOM 127 O ARG A 10 -0.513 -7.788 -2.994 1.00 0.00 O ATOM 128 CB ARG A 10 -3.181 -6.727 -2.743 1.00 0.00 C ATOM 129 CG ARG A 10 -3.083 -7.378 -4.123 1.00 0.00 C ATOM 130 CD ARG A 10 -4.404 -8.074 -4.457 1.00 0.00 C ATOM 131 NE ARG A 10 -4.821 -7.713 -5.841 1.00 0.00 N ATOM 132 CZ ARG A 10 -5.737 -8.413 -6.452 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.288 -9.437 -5.858 1.00 0.00 N ATOM 134 NH2 ARG A 10 -6.103 -8.091 -7.663 1.00 0.00 N ATOM 0 H ARG A 10 -0.640 -5.099 -3.968 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.067 -5.292 -1.591 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.308 -7.492 -1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.057 -6.079 -2.696 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.857 -6.624 -4.877 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.266 -8.099 -4.139 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.290 -9.155 -4.371 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.174 -7.777 -3.745 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.390 -6.917 -6.312 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.003 -9.692 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.004 -9.981 -6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.673 -7.293 -8.131 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.819 -8.637 -8.142 1.00 0.00 H new ATOM 148 N LEU A 11 -0.009 -6.649 -1.181 1.00 0.00 N ATOM 149 CA LEU A 11 1.150 -7.529 -0.861 1.00 0.00 C ATOM 150 C LEU A 11 2.278 -7.314 -1.872 1.00 0.00 C ATOM 151 O LEU A 11 3.223 -8.075 -1.931 1.00 0.00 O ATOM 152 CB LEU A 11 0.708 -8.986 -0.878 1.00 0.00 C ATOM 153 CG LEU A 11 0.416 -9.413 0.554 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.146 -10.821 0.546 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.707 -9.387 1.373 1.00 0.00 C ATOM 0 H LEU A 11 -0.163 -5.887 -0.520 1.00 0.00 H new ATOM 0 HA LEU A 11 1.521 -7.276 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.180 -9.106 -1.499 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.487 -9.614 -1.310 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.306 -8.728 0.999 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.358 -11.134 1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.066 -10.842 -0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.581 -11.501 0.102 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.494 -9.693 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.431 -10.072 0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.117 -8.377 1.374 1.00 0.00 H new ATOM 167 N MET A 12 2.195 -6.279 -2.664 1.00 0.00 N ATOM 168 CA MET A 12 3.273 -6.018 -3.662 1.00 0.00 C ATOM 169 C MET A 12 4.561 -5.646 -2.923 1.00 0.00 C ATOM 170 O MET A 12 5.653 -5.899 -3.390 1.00 0.00 O ATOM 171 CB MET A 12 2.857 -4.866 -4.578 1.00 0.00 C ATOM 172 CG MET A 12 2.111 -5.422 -5.793 1.00 0.00 C ATOM 173 SD MET A 12 2.118 -4.186 -7.118 1.00 0.00 S ATOM 174 CE MET A 12 1.774 -5.318 -8.486 1.00 0.00 C ATOM 0 H MET A 12 1.430 -5.605 -2.664 1.00 0.00 H new ATOM 0 HA MET A 12 3.440 -6.912 -4.263 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.220 -4.168 -4.035 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.736 -4.309 -4.902 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.585 -6.342 -6.136 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.086 -5.674 -5.521 1.00 0.00 H new ATOM 0 HE1 MET A 12 1.734 -4.758 -9.420 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.564 -6.067 -8.546 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.817 -5.812 -8.317 1.00 0.00 H new ATOM 184 N TYR A 13 4.436 -5.049 -1.768 1.00 0.00 N ATOM 185 CA TYR A 13 5.644 -4.662 -0.985 1.00 0.00 C ATOM 186 C TYR A 13 6.448 -3.601 -1.742 1.00 0.00 C ATOM 187 O TYR A 13 7.565 -3.835 -2.158 1.00 0.00 O ATOM 188 CB TYR A 13 6.518 -5.896 -0.750 1.00 0.00 C ATOM 189 CG TYR A 13 6.156 -6.517 0.574 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.967 -7.244 0.700 1.00 0.00 C ATOM 191 CD2 TYR A 13 7.005 -6.368 1.675 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.626 -7.820 1.928 1.00 0.00 C ATOM 193 CE2 TYR A 13 6.666 -6.943 2.905 1.00 0.00 C ATOM 194 CZ TYR A 13 5.477 -7.671 3.031 1.00 0.00 C ATOM 195 OH TYR A 13 5.139 -8.240 4.242 1.00 0.00 O ATOM 0 H TYR A 13 3.545 -4.812 -1.332 1.00 0.00 H new ATOM 0 HA TYR A 13 5.328 -4.249 -0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.373 -6.617 -1.555 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.572 -5.617 -0.758 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.313 -7.360 -0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.923 -5.809 1.576 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.707 -8.379 2.026 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.321 -6.825 3.756 1.00 0.00 H new ATOM 0 HH TYR A 13 5.837 -8.044 4.902 1.00 0.00 H new ATOM 205 N ASP A 14 5.892 -2.432 -1.910 1.00 0.00 N ATOM 206 CA ASP A 14 6.631 -1.352 -2.624 1.00 0.00 C ATOM 207 C ASP A 14 6.833 -0.170 -1.674 1.00 0.00 C ATOM 208 O ASP A 14 7.683 0.672 -1.885 1.00 0.00 O ATOM 209 CB ASP A 14 5.827 -0.894 -3.843 1.00 0.00 C ATOM 210 CG ASP A 14 6.170 -1.775 -5.044 1.00 0.00 C ATOM 211 OD1 ASP A 14 6.386 -2.959 -4.844 1.00 0.00 O ATOM 212 OD2 ASP A 14 6.209 -1.252 -6.146 1.00 0.00 O ATOM 0 H ASP A 14 4.959 -2.178 -1.584 1.00 0.00 H new ATOM 0 HA ASP A 14 7.599 -1.730 -2.954 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.760 -0.952 -3.630 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.051 0.149 -4.068 1.00 0.00 H new ATOM 217 N CYS A 15 6.058 -0.103 -0.624 1.00 0.00 N ATOM 218 CA CYS A 15 6.206 1.020 0.344 1.00 0.00 C ATOM 219 C CYS A 15 7.597 1.001 0.937 1.00 0.00 C ATOM 220 O CYS A 15 8.051 0.028 1.505 1.00 0.00 O ATOM 221 CB CYS A 15 5.171 0.895 1.458 1.00 0.00 C ATOM 222 SG CYS A 15 3.571 0.442 0.746 1.00 0.00 S ATOM 0 H CYS A 15 5.329 -0.779 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 15 6.048 1.962 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.487 0.141 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.087 1.838 1.998 1.00 0.00 H new ATOM 227 N CYS A 16 8.265 2.093 0.795 1.00 0.00 N ATOM 228 CA CYS A 16 9.635 2.222 1.322 1.00 0.00 C ATOM 229 C CYS A 16 9.643 1.910 2.819 1.00 0.00 C ATOM 230 O CYS A 16 10.527 1.244 3.321 1.00 0.00 O ATOM 231 CB CYS A 16 10.082 3.655 1.087 1.00 0.00 C ATOM 232 SG CYS A 16 11.757 3.645 0.415 1.00 0.00 S ATOM 0 H CYS A 16 7.911 2.925 0.323 1.00 0.00 H new ATOM 0 HA CYS A 16 10.309 1.525 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.402 4.153 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.054 4.216 2.021 1.00 0.00 H new ATOM 237 N THR A 17 8.664 2.383 3.540 1.00 0.00 N ATOM 238 CA THR A 17 8.617 2.110 5.003 1.00 0.00 C ATOM 239 C THR A 17 7.187 1.747 5.410 1.00 0.00 C ATOM 240 O THR A 17 6.400 2.601 5.770 1.00 0.00 O ATOM 241 CB THR A 17 9.069 3.355 5.770 1.00 0.00 C ATOM 242 OG1 THR A 17 8.870 4.507 4.961 1.00 0.00 O ATOM 243 CG2 THR A 17 10.551 3.227 6.123 1.00 0.00 C ATOM 0 H THR A 17 7.895 2.947 3.179 1.00 0.00 H new ATOM 0 HA THR A 17 9.282 1.279 5.239 1.00 0.00 H new ATOM 0 HB THR A 17 8.486 3.450 6.686 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.157 5.305 5.452 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.873 4.114 6.669 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.702 2.344 6.744 1.00 0.00 H new ATOM 0 HG23 THR A 17 11.136 3.132 5.208 1.00 0.00 H new ATOM 251 N GLY A 18 6.846 0.489 5.358 1.00 0.00 N ATOM 252 CA GLY A 18 5.467 0.073 5.744 1.00 0.00 C ATOM 253 C GLY A 18 4.902 -0.880 4.689 1.00 0.00 C ATOM 254 O GLY A 18 5.612 -1.359 3.826 1.00 0.00 O ATOM 0 H GLY A 18 7.462 -0.269 5.065 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.483 -0.416 6.718 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.825 0.949 5.838 1.00 0.00 H new ATOM 258 N SER A 19 3.628 -1.162 4.749 1.00 0.00 N ATOM 259 CA SER A 19 3.020 -2.086 3.749 1.00 0.00 C ATOM 260 C SER A 19 1.783 -1.432 3.128 1.00 0.00 C ATOM 261 O SER A 19 1.551 -0.249 3.285 1.00 0.00 O ATOM 262 CB SER A 19 2.615 -3.390 4.439 1.00 0.00 C ATOM 263 OG SER A 19 3.286 -3.487 5.688 1.00 0.00 O ATOM 0 H SER A 19 2.983 -0.792 5.447 1.00 0.00 H new ATOM 0 HA SER A 19 3.748 -2.299 2.966 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.536 -3.415 4.590 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.869 -4.243 3.809 1.00 0.00 H new ATOM 0 HG SER A 19 3.028 -4.320 6.134 1.00 0.00 H new ATOM 269 N CYS A 20 0.986 -2.190 2.423 1.00 0.00 N ATOM 270 CA CYS A 20 -0.232 -1.607 1.793 1.00 0.00 C ATOM 271 C CYS A 20 -1.377 -1.585 2.808 1.00 0.00 C ATOM 272 O CYS A 20 -2.075 -2.564 2.985 1.00 0.00 O ATOM 273 CB CYS A 20 -0.660 -2.465 0.598 1.00 0.00 C ATOM 274 SG CYS A 20 0.742 -2.737 -0.509 1.00 0.00 S ATOM 0 H CYS A 20 1.126 -3.187 2.257 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.005 -0.594 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.047 -3.422 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.469 -1.972 0.058 1.00 0.00 H new ATOM 279 N ARG A 21 -1.590 -0.482 3.468 1.00 0.00 N ATOM 280 CA ARG A 21 -2.703 -0.419 4.452 1.00 0.00 C ATOM 281 C ARG A 21 -3.872 0.347 3.830 1.00 0.00 C ATOM 282 O ARG A 21 -3.689 1.357 3.181 1.00 0.00 O ATOM 283 CB ARG A 21 -2.230 0.283 5.728 1.00 0.00 C ATOM 284 CG ARG A 21 -2.149 1.790 5.493 1.00 0.00 C ATOM 285 CD ARG A 21 -1.633 2.473 6.762 1.00 0.00 C ATOM 286 NE ARG A 21 -0.153 2.316 6.844 1.00 0.00 N ATOM 287 CZ ARG A 21 0.537 3.032 7.694 1.00 0.00 C ATOM 288 NH1 ARG A 21 -0.070 3.871 8.489 1.00 0.00 N ATOM 289 NH2 ARG A 21 1.835 2.901 7.752 1.00 0.00 N ATOM 0 H ARG A 21 -1.044 0.374 3.369 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.026 -1.428 4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.918 0.070 6.547 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.254 -0.101 6.024 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.485 2.004 4.655 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.131 2.182 5.229 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.897 3.530 6.752 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.105 2.035 7.641 1.00 0.00 H new ATOM 0 HE ARG A 21 0.323 1.649 6.236 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.084 3.969 8.448 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.470 4.428 9.151 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.309 2.241 7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.375 3.458 8.414 1.00 0.00 H new ATOM 303 N SER A 22 -5.071 -0.130 4.011 1.00 0.00 N ATOM 304 CA SER A 22 -6.246 0.568 3.418 1.00 0.00 C ATOM 305 C SER A 22 -6.108 0.575 1.893 1.00 0.00 C ATOM 306 O SER A 22 -6.731 1.359 1.205 1.00 0.00 O ATOM 307 CB SER A 22 -6.302 2.006 3.934 1.00 0.00 C ATOM 308 OG SER A 22 -7.657 2.382 4.134 1.00 0.00 O ATOM 0 H SER A 22 -5.289 -0.972 4.543 1.00 0.00 H new ATOM 0 HA SER A 22 -7.162 0.050 3.701 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.748 2.091 4.869 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.828 2.679 3.220 1.00 0.00 H new ATOM 0 HG SER A 22 -7.695 3.303 4.466 1.00 0.00 H new ATOM 314 N GLY A 23 -5.290 -0.294 1.361 1.00 0.00 N ATOM 315 CA GLY A 23 -5.103 -0.341 -0.119 1.00 0.00 C ATOM 316 C GLY A 23 -4.010 0.644 -0.524 1.00 0.00 C ATOM 317 O GLY A 23 -3.569 0.666 -1.656 1.00 0.00 O ATOM 0 H GLY A 23 -4.742 -0.974 1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.832 -1.350 -0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.037 -0.092 -0.623 1.00 0.00 H new ATOM 321 N LYS A 24 -3.567 1.463 0.389 1.00 0.00 N ATOM 322 CA LYS A 24 -2.505 2.443 0.045 1.00 0.00 C ATOM 323 C LYS A 24 -1.217 2.080 0.767 1.00 0.00 C ATOM 324 O LYS A 24 -1.180 1.192 1.596 1.00 0.00 O ATOM 325 CB LYS A 24 -2.935 3.846 0.464 1.00 0.00 C ATOM 326 CG LYS A 24 -4.018 4.342 -0.487 1.00 0.00 C ATOM 327 CD LYS A 24 -3.852 5.846 -0.716 1.00 0.00 C ATOM 328 CE LYS A 24 -4.039 6.589 0.608 1.00 0.00 C ATOM 329 NZ LYS A 24 -4.171 8.050 0.344 1.00 0.00 N ATOM 0 H LYS A 24 -3.894 1.495 1.355 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.341 2.420 -1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.310 3.834 1.487 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.080 4.522 0.446 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.954 3.810 -1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.004 4.134 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.864 6.055 -1.126 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.581 6.196 -1.447 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.926 6.220 1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.189 6.403 1.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.298 8.555 1.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.312 8.396 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.995 8.219 -0.267 1.00 0.00 H new ATOM 343 N CYS A 25 -0.159 2.767 0.460 1.00 0.00 N ATOM 344 CA CYS A 25 1.133 2.472 1.129 1.00 0.00 C ATOM 345 C CYS A 25 1.089 2.990 2.563 1.00 0.00 C ATOM 346 O CYS A 25 0.234 3.779 2.918 1.00 0.00 O ATOM 347 CB CYS A 25 2.276 3.152 0.375 1.00 0.00 C ATOM 348 SG CYS A 25 3.187 1.915 -0.583 1.00 0.00 S ATOM 0 H CYS A 25 -0.132 3.521 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 25 1.299 1.395 1.133 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.881 3.922 -0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.945 3.648 1.078 1.00 0.00 H new HETATM 353 N NH2 A 26 1.984 2.575 3.409 1.00 0.00 N TER 355 NH2 A 26