USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 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+ -115:sc= 0.131 (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 151:sc= -0.566 (180deg=-3.07!) USER MOD Single : A 13 TYR OH : rot 30:sc= -0.263 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= -2.62! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.453 1.867 -4.011 1.00 0.00 N ATOM 2 CA CYS A 1 10.410 1.812 -2.947 1.00 0.00 C ATOM 3 C CYS A 1 9.404 2.945 -3.155 1.00 0.00 C ATOM 4 O CYS A 1 9.589 3.804 -3.995 1.00 0.00 O ATOM 5 CB CYS A 1 11.075 1.937 -1.574 1.00 0.00 C ATOM 6 SG CYS A 1 11.506 3.662 -1.226 1.00 0.00 S ATOM 0 H1 CYS A 1 11.388 1.016 -4.605 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.305 2.712 -4.599 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.395 1.911 -3.572 1.00 0.00 H new ATOM 0 HA CYS A 1 9.882 0.860 -2.999 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.402 1.562 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.972 1.319 -1.541 1.00 0.00 H new ATOM 13 N LYS A 2 8.332 2.951 -2.411 1.00 0.00 N ATOM 14 CA LYS A 2 7.320 4.023 -2.592 1.00 0.00 C ATOM 15 C LYS A 2 6.993 4.683 -1.252 1.00 0.00 C ATOM 16 O LYS A 2 7.420 4.246 -0.209 1.00 0.00 O ATOM 17 CB LYS A 2 6.049 3.413 -3.174 1.00 0.00 C ATOM 18 CG LYS A 2 6.268 3.109 -4.652 1.00 0.00 C ATOM 19 CD LYS A 2 5.822 4.307 -5.494 1.00 0.00 C ATOM 20 CE LYS A 2 5.703 3.882 -6.959 1.00 0.00 C ATOM 21 NZ LYS A 2 6.596 4.732 -7.795 1.00 0.00 N ATOM 0 H LYS A 2 8.116 2.263 -1.690 1.00 0.00 H new ATOM 0 HA LYS A 2 7.721 4.779 -3.267 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.791 2.500 -2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.213 4.101 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.320 2.893 -4.837 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.705 2.221 -4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.864 4.682 -5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.540 5.121 -5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.975 2.832 -7.068 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.671 3.980 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.516 4.444 -8.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.316 5.729 -7.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.580 4.617 -7.479 1.00 0.00 H new ATOM 35 N GLY A 3 6.222 5.733 -1.277 1.00 0.00 N ATOM 36 CA GLY A 3 5.854 6.418 -0.006 1.00 0.00 C ATOM 37 C GLY A 3 4.358 6.235 0.240 1.00 0.00 C ATOM 38 O GLY A 3 3.614 5.897 -0.660 1.00 0.00 O ATOM 0 H GLY A 3 5.830 6.147 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.426 6.004 0.824 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.099 7.478 -0.065 1.00 0.00 H new ATOM 42 N LYS A 4 3.901 6.448 1.445 1.00 0.00 N ATOM 43 CA LYS A 4 2.460 6.278 1.717 1.00 0.00 C ATOM 44 C LYS A 4 1.659 7.147 0.754 1.00 0.00 C ATOM 45 O LYS A 4 2.150 8.124 0.221 1.00 0.00 O ATOM 46 CB LYS A 4 2.174 6.666 3.169 1.00 0.00 C ATOM 47 CG LYS A 4 1.827 8.153 3.269 1.00 0.00 C ATOM 48 CD LYS A 4 1.849 8.592 4.735 1.00 0.00 C ATOM 49 CE LYS A 4 3.278 8.955 5.140 1.00 0.00 C ATOM 50 NZ LYS A 4 3.632 8.236 6.397 1.00 0.00 N ATOM 0 H LYS A 4 4.467 6.731 2.245 1.00 0.00 H new ATOM 0 HA LYS A 4 2.168 5.238 1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.349 6.067 3.556 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.044 6.447 3.788 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.540 8.742 2.693 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.842 8.336 2.840 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.191 9.449 4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.472 7.791 5.371 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.973 8.685 4.345 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.364 10.032 5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.604 8.481 6.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.975 8.515 7.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.565 7.210 6.241 1.00 0.00 H new ATOM 64 N GLY A 5 0.437 6.789 0.516 1.00 0.00 N ATOM 65 CA GLY A 5 -0.401 7.578 -0.425 1.00 0.00 C ATOM 66 C GLY A 5 -0.279 6.952 -1.809 1.00 0.00 C ATOM 67 O GLY A 5 -1.182 7.023 -2.619 1.00 0.00 O ATOM 0 H GLY A 5 -0.024 5.980 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.441 7.579 -0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.072 8.617 -0.447 1.00 0.00 H new ATOM 71 N ALA A 6 0.833 6.323 -2.079 1.00 0.00 N ATOM 72 CA ALA A 6 1.018 5.675 -3.402 1.00 0.00 C ATOM 73 C ALA A 6 0.236 4.365 -3.419 1.00 0.00 C ATOM 74 O ALA A 6 0.799 3.295 -3.296 1.00 0.00 O ATOM 75 CB ALA A 6 2.503 5.393 -3.635 1.00 0.00 C ATOM 0 H ALA A 6 1.620 6.232 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 6 0.656 6.333 -4.192 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.635 4.917 -4.607 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.059 6.330 -3.611 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.875 4.730 -2.853 1.00 0.00 H new ATOM 81 N LYS A 7 -1.063 4.460 -3.556 1.00 0.00 N ATOM 82 CA LYS A 7 -1.932 3.252 -3.578 1.00 0.00 C ATOM 83 C LYS A 7 -1.177 2.051 -4.151 1.00 0.00 C ATOM 84 O LYS A 7 -0.338 2.183 -5.020 1.00 0.00 O ATOM 85 CB LYS A 7 -3.163 3.544 -4.433 1.00 0.00 C ATOM 86 CG LYS A 7 -2.758 3.530 -5.900 1.00 0.00 C ATOM 87 CD LYS A 7 -3.393 4.717 -6.628 1.00 0.00 C ATOM 88 CE LYS A 7 -3.737 4.310 -8.062 1.00 0.00 C ATOM 89 NZ LYS A 7 -2.498 4.317 -8.890 1.00 0.00 N ATOM 0 H LYS A 7 -1.564 5.343 -3.655 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.233 3.010 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.936 2.798 -4.248 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.585 4.513 -4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.673 3.578 -5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.074 2.596 -6.365 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.293 5.040 -6.104 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.707 5.564 -6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.188 3.318 -8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.471 4.998 -8.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.731 4.040 -9.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.086 5.272 -8.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.812 3.644 -8.494 1.00 0.00 H new ATOM 103 N CYS A 8 -1.470 0.886 -3.659 1.00 0.00 N ATOM 104 CA CYS A 8 -0.775 -0.334 -4.153 1.00 0.00 C ATOM 105 C CYS A 8 -1.839 -1.359 -4.579 1.00 0.00 C ATOM 106 O CYS A 8 -3.021 -1.075 -4.565 1.00 0.00 O ATOM 107 CB CYS A 8 0.161 -0.853 -3.025 1.00 0.00 C ATOM 108 SG CYS A 8 -0.234 -2.550 -2.492 1.00 0.00 S ATOM 0 H CYS A 8 -2.165 0.722 -2.931 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.153 -0.132 -5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.193 -0.819 -3.373 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.092 -0.184 -2.167 1.00 0.00 H new ATOM 113 N SER A 9 -1.441 -2.542 -4.956 1.00 0.00 N ATOM 114 CA SER A 9 -2.443 -3.558 -5.377 1.00 0.00 C ATOM 115 C SER A 9 -2.866 -4.367 -4.164 1.00 0.00 C ATOM 116 O SER A 9 -4.036 -4.501 -3.865 1.00 0.00 O ATOM 117 CB SER A 9 -1.809 -4.500 -6.398 1.00 0.00 C ATOM 118 OG SER A 9 -2.248 -4.146 -7.704 1.00 0.00 O ATOM 0 H SER A 9 -0.469 -2.848 -4.991 1.00 0.00 H new ATOM 0 HA SER A 9 -3.307 -3.060 -5.818 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.722 -4.440 -6.339 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.084 -5.531 -6.177 1.00 0.00 H new ATOM 0 HG SER A 9 -1.841 -4.749 -8.361 1.00 0.00 H new ATOM 124 N ARG A 10 -1.912 -4.889 -3.464 1.00 0.00 N ATOM 125 CA ARG A 10 -2.205 -5.695 -2.248 1.00 0.00 C ATOM 126 C ARG A 10 -1.010 -6.599 -1.954 1.00 0.00 C ATOM 127 O ARG A 10 -0.826 -7.627 -2.576 1.00 0.00 O ATOM 128 CB ARG A 10 -3.454 -6.557 -2.476 1.00 0.00 C ATOM 129 CG ARG A 10 -3.523 -7.665 -1.420 1.00 0.00 C ATOM 130 CD ARG A 10 -4.868 -8.386 -1.525 1.00 0.00 C ATOM 131 NE ARG A 10 -5.971 -7.405 -1.325 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.197 -7.719 -1.654 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.462 -8.897 -2.151 1.00 0.00 N ATOM 134 NH2 ARG A 10 -8.159 -6.852 -1.486 1.00 0.00 N ATOM 0 H ARG A 10 -0.920 -4.793 -3.683 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.386 -5.028 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.349 -5.937 -2.424 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.427 -6.995 -3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.707 -8.372 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.403 -7.240 -0.423 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.963 -8.863 -2.501 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.929 -9.176 -0.777 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.769 -6.486 -0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.712 -9.575 -2.284 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.419 -9.139 -2.407 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.954 -5.931 -1.099 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -9.116 -7.096 -1.742 1.00 0.00 H new ATOM 148 N LEU A 11 -0.198 -6.215 -1.015 1.00 0.00 N ATOM 149 CA LEU A 11 0.992 -7.039 -0.662 1.00 0.00 C ATOM 150 C LEU A 11 2.073 -6.856 -1.728 1.00 0.00 C ATOM 151 O LEU A 11 3.026 -7.605 -1.796 1.00 0.00 O ATOM 152 CB LEU A 11 0.591 -8.515 -0.570 1.00 0.00 C ATOM 153 CG LEU A 11 0.807 -9.013 0.858 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.545 -9.146 1.562 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.496 -10.377 0.821 1.00 0.00 C ATOM 0 H LEU A 11 -0.306 -5.359 -0.471 1.00 0.00 H new ATOM 0 HA LEU A 11 1.383 -6.718 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.454 -8.638 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.183 -9.108 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 11 1.431 -8.303 1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.391 -9.501 2.581 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.039 -8.175 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.169 -9.857 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.651 -10.734 1.839 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.870 -11.086 0.279 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.459 -10.285 0.318 1.00 0.00 H new ATOM 167 N MET A 12 1.934 -5.855 -2.555 1.00 0.00 N ATOM 168 CA MET A 12 2.957 -5.614 -3.611 1.00 0.00 C ATOM 169 C MET A 12 4.304 -5.338 -2.941 1.00 0.00 C ATOM 170 O MET A 12 5.351 -5.489 -3.538 1.00 0.00 O ATOM 171 CB MET A 12 2.547 -4.403 -4.449 1.00 0.00 C ATOM 172 CG MET A 12 1.922 -4.876 -5.763 1.00 0.00 C ATOM 173 SD MET A 12 1.592 -3.447 -6.823 1.00 0.00 S ATOM 174 CE MET A 12 3.259 -2.742 -6.784 1.00 0.00 C ATOM 0 H MET A 12 1.157 -5.195 -2.544 1.00 0.00 H new ATOM 0 HA MET A 12 3.037 -6.489 -4.257 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.835 -3.790 -3.896 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.416 -3.778 -4.652 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.594 -5.570 -6.269 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.996 -5.416 -5.564 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.446 -2.199 -7.710 1.00 0.00 H new ATOM 0 HE2 MET A 12 3.346 -2.059 -5.939 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.991 -3.543 -6.679 1.00 0.00 H new ATOM 184 N TYR A 13 4.283 -4.937 -1.700 1.00 0.00 N ATOM 185 CA TYR A 13 5.557 -4.653 -0.982 1.00 0.00 C ATOM 186 C TYR A 13 6.322 -3.541 -1.700 1.00 0.00 C ATOM 187 O TYR A 13 7.367 -3.767 -2.277 1.00 0.00 O ATOM 188 CB TYR A 13 6.411 -5.922 -0.948 1.00 0.00 C ATOM 189 CG TYR A 13 5.749 -6.948 -0.063 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.549 -6.673 1.293 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.337 -8.173 -0.598 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.937 -7.622 2.118 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.723 -9.125 0.225 1.00 0.00 C ATOM 194 CZ TYR A 13 4.523 -8.849 1.585 1.00 0.00 C ATOM 195 OH TYR A 13 3.920 -9.786 2.399 1.00 0.00 O ATOM 0 H TYR A 13 3.436 -4.793 -1.151 1.00 0.00 H new ATOM 0 HA TYR A 13 5.334 -4.332 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.532 -6.319 -1.956 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.409 -5.692 -0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.868 -5.726 1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.492 -8.384 -1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.784 -7.409 3.166 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.404 -10.071 -0.187 1.00 0.00 H new ATOM 0 HH TYR A 13 3.436 -9.331 3.119 1.00 0.00 H new ATOM 205 N ASP A 14 5.813 -2.340 -1.668 1.00 0.00 N ATOM 206 CA ASP A 14 6.517 -1.218 -2.347 1.00 0.00 C ATOM 207 C ASP A 14 6.712 -0.063 -1.362 1.00 0.00 C ATOM 208 O ASP A 14 7.672 0.678 -1.443 1.00 0.00 O ATOM 209 CB ASP A 14 5.685 -0.739 -3.534 1.00 0.00 C ATOM 210 CG ASP A 14 5.855 -1.714 -4.700 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.904 -2.906 -4.446 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.933 -1.251 -5.825 1.00 0.00 O ATOM 0 H ASP A 14 4.941 -2.088 -1.202 1.00 0.00 H new ATOM 0 HA ASP A 14 7.490 -1.562 -2.699 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.634 -0.672 -3.252 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.000 0.261 -3.833 1.00 0.00 H new ATOM 217 N CYS A 15 5.815 0.098 -0.427 1.00 0.00 N ATOM 218 CA CYS A 15 5.969 1.209 0.558 1.00 0.00 C ATOM 219 C CYS A 15 7.368 1.162 1.142 1.00 0.00 C ATOM 220 O CYS A 15 7.816 0.167 1.674 1.00 0.00 O ATOM 221 CB CYS A 15 4.943 1.087 1.689 1.00 0.00 C ATOM 222 SG CYS A 15 3.336 0.546 1.042 1.00 0.00 S ATOM 0 H CYS A 15 4.988 -0.486 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 15 5.803 2.156 0.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.299 0.375 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.833 2.048 2.192 1.00 0.00 H new ATOM 227 N CYS A 16 8.052 2.250 1.030 1.00 0.00 N ATOM 228 CA CYS A 16 9.432 2.343 1.549 1.00 0.00 C ATOM 229 C CYS A 16 9.452 2.041 3.048 1.00 0.00 C ATOM 230 O CYS A 16 10.441 1.581 3.585 1.00 0.00 O ATOM 231 CB CYS A 16 9.933 3.760 1.304 1.00 0.00 C ATOM 232 SG CYS A 16 11.660 3.693 0.785 1.00 0.00 S ATOM 0 H CYS A 16 7.705 3.102 0.589 1.00 0.00 H new ATOM 0 HA CYS A 16 10.071 1.619 1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.329 4.246 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.836 4.356 2.212 1.00 0.00 H new ATOM 237 N THR A 17 8.373 2.303 3.731 1.00 0.00 N ATOM 238 CA THR A 17 8.340 2.036 5.196 1.00 0.00 C ATOM 239 C THR A 17 7.067 1.264 5.550 1.00 0.00 C ATOM 240 O THR A 17 6.029 1.842 5.801 1.00 0.00 O ATOM 241 CB THR A 17 8.354 3.365 5.953 1.00 0.00 C ATOM 242 OG1 THR A 17 8.242 3.117 7.347 1.00 0.00 O ATOM 243 CG2 THR A 17 7.179 4.225 5.490 1.00 0.00 C ATOM 0 H THR A 17 7.514 2.690 3.339 1.00 0.00 H new ATOM 0 HA THR A 17 9.211 1.444 5.476 1.00 0.00 H new ATOM 0 HB THR A 17 9.289 3.889 5.753 1.00 0.00 H new ATOM 0 HG1 THR A 17 8.252 3.968 7.833 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.187 5.173 6.028 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.266 4.415 4.420 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.244 3.702 5.691 1.00 0.00 H new ATOM 251 N GLY A 18 7.139 -0.037 5.578 1.00 0.00 N ATOM 252 CA GLY A 18 5.933 -0.839 5.924 1.00 0.00 C ATOM 253 C GLY A 18 5.395 -1.537 4.672 1.00 0.00 C ATOM 254 O GLY A 18 6.132 -1.860 3.762 1.00 0.00 O ATOM 0 H GLY A 18 7.979 -0.579 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.183 -1.579 6.684 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.165 -0.193 6.349 1.00 0.00 H new ATOM 258 N SER A 19 4.111 -1.772 4.624 1.00 0.00 N ATOM 259 CA SER A 19 3.516 -2.448 3.436 1.00 0.00 C ATOM 260 C SER A 19 2.189 -1.770 3.080 1.00 0.00 C ATOM 261 O SER A 19 1.714 -0.907 3.792 1.00 0.00 O ATOM 262 CB SER A 19 3.269 -3.921 3.760 1.00 0.00 C ATOM 263 OG SER A 19 4.021 -4.282 4.912 1.00 0.00 O ATOM 0 H SER A 19 3.448 -1.524 5.358 1.00 0.00 H new ATOM 0 HA SER A 19 4.200 -2.374 2.591 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.207 -4.093 3.936 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.557 -4.545 2.914 1.00 0.00 H new ATOM 0 HG SER A 19 3.863 -5.226 5.123 1.00 0.00 H new ATOM 269 N CYS A 20 1.588 -2.149 1.985 1.00 0.00 N ATOM 270 CA CYS A 20 0.296 -1.518 1.592 1.00 0.00 C ATOM 271 C CYS A 20 -0.621 -1.431 2.814 1.00 0.00 C ATOM 272 O CYS A 20 -0.747 -2.369 3.575 1.00 0.00 O ATOM 273 CB CYS A 20 -0.391 -2.362 0.511 1.00 0.00 C ATOM 274 SG CYS A 20 0.800 -2.799 -0.778 1.00 0.00 S ATOM 0 H CYS A 20 1.934 -2.866 1.347 1.00 0.00 H new ATOM 0 HA CYS A 20 0.493 -0.519 1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.809 -3.266 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.222 -1.806 0.077 1.00 0.00 H new ATOM 279 N ARG A 21 -1.265 -0.312 3.006 1.00 0.00 N ATOM 280 CA ARG A 21 -2.176 -0.168 4.175 1.00 0.00 C ATOM 281 C ARG A 21 -3.610 0.025 3.680 1.00 0.00 C ATOM 282 O ARG A 21 -3.922 0.976 2.991 1.00 0.00 O ATOM 283 CB ARG A 21 -1.756 1.039 5.014 1.00 0.00 C ATOM 284 CG ARG A 21 -2.689 1.178 6.219 1.00 0.00 C ATOM 285 CD ARG A 21 -2.325 2.439 7.003 1.00 0.00 C ATOM 286 NE ARG A 21 -0.839 2.515 7.167 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.163 1.521 7.680 1.00 0.00 C ATOM 288 NH1 ARG A 21 -0.780 0.546 8.290 1.00 0.00 N ATOM 289 NH2 ARG A 21 1.142 1.543 7.650 1.00 0.00 N ATOM 0 H ARG A 21 -1.199 0.508 2.403 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.120 -1.067 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.726 0.920 5.351 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.790 1.945 4.409 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.725 1.231 5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.605 0.301 6.861 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.689 3.323 6.480 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.809 2.425 7.980 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.345 3.358 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.797 0.556 8.369 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.245 -0.226 8.688 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.629 2.333 7.228 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.674 0.770 8.049 1.00 0.00 H new ATOM 303 N SER A 22 -4.484 -0.877 4.028 1.00 0.00 N ATOM 304 CA SER A 22 -5.900 -0.765 3.587 1.00 0.00 C ATOM 305 C SER A 22 -5.958 -0.395 2.101 1.00 0.00 C ATOM 306 O SER A 22 -6.927 0.170 1.631 1.00 0.00 O ATOM 307 CB SER A 22 -6.609 0.308 4.409 1.00 0.00 C ATOM 308 OG SER A 22 -5.653 1.250 4.878 1.00 0.00 O ATOM 0 H SER A 22 -4.275 -1.693 4.603 1.00 0.00 H new ATOM 0 HA SER A 22 -6.396 -1.724 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.362 0.809 3.801 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.130 -0.148 5.251 1.00 0.00 H new ATOM 0 HG SER A 22 -6.106 1.941 5.405 1.00 0.00 H new ATOM 314 N GLY A 23 -4.938 -0.720 1.351 1.00 0.00 N ATOM 315 CA GLY A 23 -4.950 -0.397 -0.105 1.00 0.00 C ATOM 316 C GLY A 23 -3.892 0.663 -0.424 1.00 0.00 C ATOM 317 O GLY A 23 -3.191 0.571 -1.414 1.00 0.00 O ATOM 0 H GLY A 23 -4.099 -1.194 1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.757 -1.299 -0.686 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.936 -0.035 -0.396 1.00 0.00 H new ATOM 321 N LYS A 24 -3.776 1.675 0.392 1.00 0.00 N ATOM 322 CA LYS A 24 -2.777 2.741 0.116 1.00 0.00 C ATOM 323 C LYS A 24 -1.462 2.436 0.829 1.00 0.00 C ATOM 324 O LYS A 24 -1.438 1.790 1.855 1.00 0.00 O ATOM 325 CB LYS A 24 -3.320 4.078 0.611 1.00 0.00 C ATOM 326 CG LYS A 24 -4.395 4.570 -0.353 1.00 0.00 C ATOM 327 CD LYS A 24 -5.675 3.756 -0.153 1.00 0.00 C ATOM 328 CE LYS A 24 -6.887 4.636 -0.459 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.592 4.108 -1.662 1.00 0.00 N ATOM 0 H LYS A 24 -4.331 1.808 1.237 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.594 2.785 -0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.736 3.967 1.612 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.514 4.809 0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.594 5.628 -0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.047 4.473 -1.382 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.671 2.884 -0.806 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.729 3.387 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.564 4.651 0.395 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.569 5.664 -0.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.417 4.706 -1.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -6.944 4.115 -2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.908 3.134 -1.480 1.00 0.00 H new ATOM 343 N CYS A 25 -0.366 2.903 0.293 1.00 0.00 N ATOM 344 CA CYS A 25 0.946 2.641 0.947 1.00 0.00 C ATOM 345 C CYS A 25 1.004 3.392 2.275 1.00 0.00 C ATOM 346 O CYS A 25 0.162 4.220 2.563 1.00 0.00 O ATOM 347 CB CYS A 25 2.084 3.122 0.043 1.00 0.00 C ATOM 348 SG CYS A 25 3.010 1.698 -0.586 1.00 0.00 S ATOM 0 H CYS A 25 -0.324 3.452 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 25 1.055 1.571 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.681 3.701 -0.788 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.749 3.783 0.600 1.00 0.00 H new HETATM 353 N NH2 A 26 1.983 3.148 3.096 1.00 0.00 N TER 355 NH2 A 26