USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 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+ -117:sc= 0.14 (180deg=0.00432) 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+ 159:sc= -0.266 (180deg=-1.4!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 163:sc= -0.0805 (180deg=-0.611) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 35:sc= 0.146 USER MOD Single : A 19 SER OG : rot 180:sc= -0.834! 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 11.381 2.484 -4.334 1.00 0.00 N ATOM 2 CA CYS A 1 10.337 2.127 -3.334 1.00 0.00 C ATOM 3 C CYS A 1 9.194 3.140 -3.403 1.00 0.00 C ATOM 4 O CYS A 1 9.239 4.092 -4.158 1.00 0.00 O ATOM 5 CB CYS A 1 10.953 2.133 -1.934 1.00 0.00 C ATOM 6 SG CYS A 1 11.316 3.832 -1.427 1.00 0.00 S ATOM 0 H1 CYS A 1 11.464 1.722 -5.036 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.115 3.368 -4.813 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.294 2.612 -3.852 1.00 0.00 H new ATOM 0 HA CYS A 1 9.946 1.133 -3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.267 1.671 -1.224 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.867 1.539 -1.927 1.00 0.00 H new ATOM 13 N LYS A 2 8.160 2.941 -2.629 1.00 0.00 N ATOM 14 CA LYS A 2 7.013 3.886 -2.664 1.00 0.00 C ATOM 15 C LYS A 2 6.821 4.532 -1.289 1.00 0.00 C ATOM 16 O LYS A 2 7.557 4.267 -0.361 1.00 0.00 O ATOM 17 CB LYS A 2 5.750 3.119 -3.050 1.00 0.00 C ATOM 18 CG LYS A 2 5.929 2.506 -4.438 1.00 0.00 C ATOM 19 CD LYS A 2 5.860 3.610 -5.493 1.00 0.00 C ATOM 20 CE LYS A 2 6.104 3.010 -6.879 1.00 0.00 C ATOM 21 NZ LYS A 2 5.343 3.789 -7.898 1.00 0.00 N ATOM 0 H LYS A 2 8.063 2.164 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 2 7.211 4.669 -3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.549 2.336 -2.318 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.890 3.788 -3.045 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.887 1.989 -4.499 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.153 1.763 -4.622 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.885 4.096 -5.462 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.605 4.377 -5.281 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.169 3.028 -7.113 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.791 1.966 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.508 3.382 -8.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.327 3.750 -7.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.662 4.779 -7.888 1.00 0.00 H new ATOM 35 N GLY A 3 5.834 5.377 -1.151 1.00 0.00 N ATOM 36 CA GLY A 3 5.593 6.038 0.167 1.00 0.00 C ATOM 37 C GLY A 3 4.088 6.120 0.430 1.00 0.00 C ATOM 38 O GLY A 3 3.284 5.967 -0.467 1.00 0.00 O ATOM 0 H GLY A 3 5.184 5.639 -1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.082 5.475 0.963 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.028 7.037 0.169 1.00 0.00 H new ATOM 42 N LYS A 4 3.693 6.354 1.652 1.00 0.00 N ATOM 43 CA LYS A 4 2.242 6.435 1.950 1.00 0.00 C ATOM 44 C LYS A 4 1.553 7.295 0.904 1.00 0.00 C ATOM 45 O LYS A 4 2.128 8.206 0.342 1.00 0.00 O ATOM 46 CB LYS A 4 2.026 7.050 3.325 1.00 0.00 C ATOM 47 CG LYS A 4 1.050 6.182 4.105 1.00 0.00 C ATOM 48 CD LYS A 4 0.196 7.062 5.022 1.00 0.00 C ATOM 49 CE LYS A 4 -1.072 7.490 4.286 1.00 0.00 C ATOM 50 NZ LYS A 4 -2.213 6.638 4.727 1.00 0.00 N ATOM 0 H LYS A 4 4.312 6.491 2.451 1.00 0.00 H new ATOM 0 HA LYS A 4 1.822 5.429 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.974 7.124 3.858 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.635 8.063 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.411 5.629 3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.595 5.446 4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.064 6.515 5.928 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.763 7.940 5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.287 8.539 4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.929 7.397 3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.077 6.929 4.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.006 5.642 4.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.353 6.748 5.752 1.00 0.00 H new ATOM 64 N GLY A 5 0.323 6.998 0.633 1.00 0.00 N ATOM 65 CA GLY A 5 -0.421 7.781 -0.388 1.00 0.00 C ATOM 66 C GLY A 5 -0.256 7.079 -1.728 1.00 0.00 C ATOM 67 O GLY A 5 -1.180 6.974 -2.510 1.00 0.00 O ATOM 0 H GLY A 5 -0.205 6.245 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.476 7.851 -0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.038 8.800 -0.441 1.00 0.00 H new ATOM 71 N ALA A 6 0.918 6.574 -1.992 1.00 0.00 N ATOM 72 CA ALA A 6 1.137 5.855 -3.270 1.00 0.00 C ATOM 73 C ALA A 6 0.360 4.546 -3.217 1.00 0.00 C ATOM 74 O ALA A 6 0.917 3.497 -2.967 1.00 0.00 O ATOM 75 CB ALA A 6 2.627 5.565 -3.460 1.00 0.00 C ATOM 0 H ALA A 6 1.730 6.630 -1.378 1.00 0.00 H new ATOM 0 HA ALA A 6 0.795 6.465 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.778 5.037 -4.401 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.181 6.504 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.985 4.948 -2.636 1.00 0.00 H new ATOM 81 N LYS A 7 -0.930 4.620 -3.427 1.00 0.00 N ATOM 82 CA LYS A 7 -1.791 3.405 -3.382 1.00 0.00 C ATOM 83 C LYS A 7 -1.026 2.191 -3.926 1.00 0.00 C ATOM 84 O LYS A 7 -0.056 2.324 -4.644 1.00 0.00 O ATOM 85 CB LYS A 7 -3.048 3.643 -4.223 1.00 0.00 C ATOM 86 CG LYS A 7 -2.700 3.500 -5.701 1.00 0.00 C ATOM 87 CD LYS A 7 -3.658 4.345 -6.542 1.00 0.00 C ATOM 88 CE LYS A 7 -3.366 5.829 -6.318 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.903 6.073 -6.455 1.00 0.00 N ATOM 0 H LYS A 7 -1.428 5.486 -3.631 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.074 3.206 -2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.823 2.928 -3.949 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.448 4.638 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.672 3.818 -5.875 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.765 2.454 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.546 4.097 -7.598 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.690 4.122 -6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.915 6.432 -7.041 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.705 6.132 -5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.736 7.079 -6.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.424 5.815 -5.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.526 5.495 -7.233 1.00 0.00 H new ATOM 103 N CYS A 8 -1.458 1.010 -3.591 1.00 0.00 N ATOM 104 CA CYS A 8 -0.749 -0.201 -4.083 1.00 0.00 C ATOM 105 C CYS A 8 -1.803 -1.248 -4.488 1.00 0.00 C ATOM 106 O CYS A 8 -2.987 -0.974 -4.466 1.00 0.00 O ATOM 107 CB CYS A 8 0.200 -0.685 -2.948 1.00 0.00 C ATOM 108 SG CYS A 8 -0.137 -2.388 -2.415 1.00 0.00 S ATOM 0 H CYS A 8 -2.269 0.831 -2.999 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.139 -0.006 -4.965 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.232 -0.616 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.103 -0.017 -2.092 1.00 0.00 H new ATOM 113 N SER A 9 -1.400 -2.433 -4.860 1.00 0.00 N ATOM 114 CA SER A 9 -2.405 -3.456 -5.260 1.00 0.00 C ATOM 115 C SER A 9 -2.818 -4.244 -4.024 1.00 0.00 C ATOM 116 O SER A 9 -3.988 -4.436 -3.755 1.00 0.00 O ATOM 117 CB SER A 9 -1.794 -4.404 -6.295 1.00 0.00 C ATOM 118 OG SER A 9 -2.415 -4.192 -7.557 1.00 0.00 O ATOM 0 H SER A 9 -0.426 -2.734 -4.904 1.00 0.00 H new ATOM 0 HA SER A 9 -3.276 -2.968 -5.698 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.720 -4.232 -6.372 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.929 -5.439 -5.980 1.00 0.00 H new ATOM 0 HG SER A 9 -2.023 -4.798 -8.220 1.00 0.00 H new ATOM 124 N ARG A 10 -1.867 -4.673 -3.256 1.00 0.00 N ATOM 125 CA ARG A 10 -2.193 -5.426 -2.011 1.00 0.00 C ATOM 126 C ARG A 10 -0.914 -5.963 -1.365 1.00 0.00 C ATOM 127 O ARG A 10 -0.476 -5.474 -0.342 1.00 0.00 O ATOM 128 CB ARG A 10 -3.130 -6.591 -2.337 1.00 0.00 C ATOM 129 CG ARG A 10 -4.219 -6.672 -1.266 1.00 0.00 C ATOM 130 CD ARG A 10 -5.597 -6.623 -1.929 1.00 0.00 C ATOM 131 NE ARG A 10 -6.554 -7.487 -1.168 1.00 0.00 N ATOM 132 CZ ARG A 10 -6.266 -8.728 -0.882 1.00 0.00 C ATOM 133 NH1 ARG A 10 -5.216 -9.304 -1.406 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.060 -9.415 -0.107 1.00 0.00 N ATOM 0 H ARG A 10 -0.872 -4.537 -3.432 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.686 -4.749 -1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.579 -6.449 -3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.570 -7.525 -2.375 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.112 -7.594 -0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.113 -5.846 -0.563 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.962 -5.596 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.527 -6.964 -2.962 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.448 -7.099 -0.867 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.614 -8.784 -2.044 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.999 -10.274 -1.177 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.902 -8.982 0.273 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.839 -10.385 0.119 1.00 0.00 H new ATOM 148 N LEU A 11 -0.314 -6.971 -1.940 1.00 0.00 N ATOM 149 CA LEU A 11 0.927 -7.535 -1.333 1.00 0.00 C ATOM 150 C LEU A 11 2.103 -7.389 -2.299 1.00 0.00 C ATOM 151 O LEU A 11 2.737 -8.356 -2.671 1.00 0.00 O ATOM 152 CB LEU A 11 0.717 -9.018 -1.021 1.00 0.00 C ATOM 153 CG LEU A 11 0.108 -9.168 0.374 1.00 0.00 C ATOM 154 CD1 LEU A 11 -1.389 -9.453 0.249 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.786 -10.328 1.104 1.00 0.00 C ATOM 0 H LEU A 11 -0.627 -7.426 -2.798 1.00 0.00 H new ATOM 0 HA LEU A 11 1.147 -6.990 -0.415 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.060 -9.467 -1.766 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.668 -9.549 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 11 0.258 -8.246 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.823 -9.560 1.243 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.874 -8.628 -0.272 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.538 -10.375 -0.313 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.352 -10.435 2.098 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.636 -11.249 0.541 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.854 -10.127 1.194 1.00 0.00 H new ATOM 167 N MET A 12 2.414 -6.187 -2.698 1.00 0.00 N ATOM 168 CA MET A 12 3.565 -5.988 -3.620 1.00 0.00 C ATOM 169 C MET A 12 4.763 -5.496 -2.809 1.00 0.00 C ATOM 170 O MET A 12 5.890 -5.512 -3.264 1.00 0.00 O ATOM 171 CB MET A 12 3.198 -4.952 -4.684 1.00 0.00 C ATOM 172 CG MET A 12 2.041 -5.483 -5.532 1.00 0.00 C ATOM 173 SD MET A 12 2.647 -5.902 -7.185 1.00 0.00 S ATOM 174 CE MET A 12 3.090 -7.622 -6.836 1.00 0.00 C ATOM 0 H MET A 12 1.922 -5.336 -2.426 1.00 0.00 H new ATOM 0 HA MET A 12 3.814 -6.927 -4.114 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.915 -4.012 -4.210 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.061 -4.743 -5.316 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.604 -6.363 -5.060 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.253 -4.733 -5.601 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.204 -8.166 -7.774 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.029 -7.651 -6.283 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.304 -8.086 -6.240 1.00 0.00 H new ATOM 184 N TYR A 13 4.523 -5.063 -1.598 1.00 0.00 N ATOM 185 CA TYR A 13 5.635 -4.574 -0.737 1.00 0.00 C ATOM 186 C TYR A 13 6.477 -3.554 -1.503 1.00 0.00 C ATOM 187 O TYR A 13 7.623 -3.799 -1.831 1.00 0.00 O ATOM 188 CB TYR A 13 6.515 -5.756 -0.319 1.00 0.00 C ATOM 189 CG TYR A 13 5.741 -6.699 0.579 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.431 -6.392 0.975 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.342 -7.883 1.017 1.00 0.00 C ATOM 192 CE1 TYR A 13 3.727 -7.273 1.806 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.640 -8.762 1.847 1.00 0.00 C ATOM 194 CZ TYR A 13 4.332 -8.458 2.242 1.00 0.00 C ATOM 195 OH TYR A 13 3.641 -9.327 3.062 1.00 0.00 O ATOM 0 H TYR A 13 3.598 -5.028 -1.169 1.00 0.00 H new ATOM 0 HA TYR A 13 5.218 -4.098 0.151 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.863 -6.289 -1.204 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.400 -5.392 0.202 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.965 -5.477 0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.351 -8.119 0.713 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.718 -7.038 2.110 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.107 -9.676 2.184 1.00 0.00 H new ATOM 0 HH TYR A 13 4.206 -10.100 3.270 1.00 0.00 H new ATOM 205 N ASP A 14 5.924 -2.407 -1.784 1.00 0.00 N ATOM 206 CA ASP A 14 6.697 -1.365 -2.513 1.00 0.00 C ATOM 207 C ASP A 14 6.886 -0.158 -1.593 1.00 0.00 C ATOM 208 O ASP A 14 7.783 0.639 -1.775 1.00 0.00 O ATOM 209 CB ASP A 14 5.933 -0.940 -3.768 1.00 0.00 C ATOM 210 CG ASP A 14 6.373 -1.805 -4.951 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.569 -1.966 -5.128 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.508 -2.295 -5.657 1.00 0.00 O ATOM 0 H ASP A 14 4.969 -2.147 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 14 7.668 -1.763 -2.807 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.860 -1.045 -3.606 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.122 0.112 -3.983 1.00 0.00 H new ATOM 217 N CYS A 15 6.049 -0.026 -0.597 1.00 0.00 N ATOM 218 CA CYS A 15 6.186 1.125 0.343 1.00 0.00 C ATOM 219 C CYS A 15 7.541 1.065 1.007 1.00 0.00 C ATOM 220 O CYS A 15 7.921 0.096 1.634 1.00 0.00 O ATOM 221 CB CYS A 15 5.086 1.094 1.404 1.00 0.00 C ATOM 222 SG CYS A 15 3.520 0.563 0.663 1.00 0.00 S ATOM 0 H CYS A 15 5.279 -0.664 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 15 6.090 2.053 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.365 0.414 2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.970 2.083 1.848 1.00 0.00 H new ATOM 227 N CYS A 16 8.268 2.114 0.853 1.00 0.00 N ATOM 228 CA CYS A 16 9.617 2.204 1.435 1.00 0.00 C ATOM 229 C CYS A 16 9.583 1.812 2.915 1.00 0.00 C ATOM 230 O CYS A 16 10.526 1.253 3.437 1.00 0.00 O ATOM 231 CB CYS A 16 10.075 3.643 1.287 1.00 0.00 C ATOM 232 SG CYS A 16 11.720 3.668 0.545 1.00 0.00 S ATOM 0 H CYS A 16 7.976 2.940 0.331 1.00 0.00 H new ATOM 0 HA CYS A 16 10.302 1.525 0.926 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.374 4.198 0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.094 4.133 2.260 1.00 0.00 H new ATOM 237 N THR A 17 8.507 2.099 3.593 1.00 0.00 N ATOM 238 CA THR A 17 8.425 1.739 5.036 1.00 0.00 C ATOM 239 C THR A 17 7.032 1.193 5.350 1.00 0.00 C ATOM 240 O THR A 17 6.032 1.851 5.136 1.00 0.00 O ATOM 241 CB THR A 17 8.692 2.981 5.887 1.00 0.00 C ATOM 242 OG1 THR A 17 7.960 4.078 5.359 1.00 0.00 O ATOM 243 CG2 THR A 17 10.186 3.302 5.865 1.00 0.00 C ATOM 0 H THR A 17 7.684 2.565 3.212 1.00 0.00 H new ATOM 0 HA THR A 17 9.171 0.977 5.262 1.00 0.00 H new ATOM 0 HB THR A 17 8.378 2.796 6.914 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.106 3.759 5.000 1.00 0.00 H new ATOM 0 HG21 THR A 17 10.377 4.187 6.471 1.00 0.00 H new ATOM 0 HG22 THR A 17 10.745 2.458 6.269 1.00 0.00 H new ATOM 0 HG23 THR A 17 10.503 3.490 4.839 1.00 0.00 H new ATOM 251 N GLY A 18 6.957 -0.009 5.852 1.00 0.00 N ATOM 252 CA GLY A 18 5.631 -0.602 6.175 1.00 0.00 C ATOM 253 C GLY A 18 5.099 -1.346 4.951 1.00 0.00 C ATOM 254 O GLY A 18 5.850 -1.753 4.087 1.00 0.00 O ATOM 0 H GLY A 18 7.759 -0.606 6.052 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.721 -1.285 7.019 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.932 0.180 6.471 1.00 0.00 H new ATOM 258 N SER A 19 3.810 -1.527 4.868 1.00 0.00 N ATOM 259 CA SER A 19 3.237 -2.247 3.696 1.00 0.00 C ATOM 260 C SER A 19 1.961 -1.535 3.237 1.00 0.00 C ATOM 261 O SER A 19 1.562 -0.536 3.803 1.00 0.00 O ATOM 262 CB SER A 19 2.911 -3.687 4.090 1.00 0.00 C ATOM 263 OG SER A 19 1.848 -4.166 3.280 1.00 0.00 O ATOM 0 H SER A 19 3.130 -1.209 5.559 1.00 0.00 H new ATOM 0 HA SER A 19 3.961 -2.253 2.881 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.791 -4.318 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.631 -3.734 5.142 1.00 0.00 H new ATOM 0 HG SER A 19 1.638 -5.090 3.529 1.00 0.00 H new ATOM 269 N CYS A 20 1.321 -2.036 2.216 1.00 0.00 N ATOM 270 CA CYS A 20 0.078 -1.376 1.727 1.00 0.00 C ATOM 271 C CYS A 20 -0.957 -1.338 2.852 1.00 0.00 C ATOM 272 O CYS A 20 -1.491 -2.356 3.246 1.00 0.00 O ATOM 273 CB CYS A 20 -0.504 -2.170 0.560 1.00 0.00 C ATOM 274 SG CYS A 20 0.797 -2.557 -0.633 1.00 0.00 S ATOM 0 H CYS A 20 1.604 -2.870 1.701 1.00 0.00 H new ATOM 0 HA CYS A 20 0.319 -0.363 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.959 -3.090 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.294 -1.595 0.076 1.00 0.00 H new ATOM 279 N ARG A 21 -1.259 -0.180 3.366 1.00 0.00 N ATOM 280 CA ARG A 21 -2.270 -0.100 4.450 1.00 0.00 C ATOM 281 C ARG A 21 -3.582 0.428 3.873 1.00 0.00 C ATOM 282 O ARG A 21 -3.617 1.454 3.224 1.00 0.00 O ATOM 283 CB ARG A 21 -1.773 0.843 5.542 1.00 0.00 C ATOM 284 CG ARG A 21 -2.767 0.847 6.701 1.00 0.00 C ATOM 285 CD ARG A 21 -3.160 -0.594 7.049 1.00 0.00 C ATOM 286 NE ARG A 21 -3.613 -0.661 8.466 1.00 0.00 N ATOM 287 CZ ARG A 21 -4.277 -1.703 8.895 1.00 0.00 C ATOM 288 NH1 ARG A 21 -4.543 -2.693 8.083 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.671 -1.758 10.137 1.00 0.00 N ATOM 0 H ARG A 21 -0.850 0.711 3.083 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.431 -1.090 4.877 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.791 0.526 5.892 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.659 1.851 5.143 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.325 1.334 7.570 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.653 1.421 6.431 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.955 -0.935 6.386 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.311 -1.260 6.896 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.405 0.108 9.104 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.232 -2.654 7.112 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.061 -3.504 8.420 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.461 -0.989 10.773 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -5.189 -2.570 10.472 1.00 0.00 H new ATOM 303 N SER A 22 -4.662 -0.266 4.098 1.00 0.00 N ATOM 304 CA SER A 22 -5.971 0.196 3.554 1.00 0.00 C ATOM 305 C SER A 22 -5.969 0.043 2.029 1.00 0.00 C ATOM 306 O SER A 22 -6.805 0.593 1.340 1.00 0.00 O ATOM 307 CB SER A 22 -6.186 1.666 3.921 1.00 0.00 C ATOM 308 OG SER A 22 -7.560 1.884 4.208 1.00 0.00 O ATOM 0 H SER A 22 -4.696 -1.133 4.635 1.00 0.00 H new ATOM 0 HA SER A 22 -6.776 -0.404 3.979 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.576 1.930 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 22 -5.868 2.308 3.099 1.00 0.00 H new ATOM 0 HG SER A 22 -7.699 2.825 4.445 1.00 0.00 H new ATOM 314 N GLY A 23 -5.035 -0.698 1.500 1.00 0.00 N ATOM 315 CA GLY A 23 -4.973 -0.890 0.020 1.00 0.00 C ATOM 316 C GLY A 23 -3.941 0.064 -0.577 1.00 0.00 C ATOM 317 O GLY A 23 -3.502 -0.106 -1.696 1.00 0.00 O ATOM 0 H GLY A 23 -4.309 -1.181 2.029 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.707 -1.921 -0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.952 -0.706 -0.422 1.00 0.00 H new ATOM 321 N LYS A 24 -3.552 1.069 0.156 1.00 0.00 N ATOM 322 CA LYS A 24 -2.552 2.022 -0.387 1.00 0.00 C ATOM 323 C LYS A 24 -1.264 1.923 0.415 1.00 0.00 C ATOM 324 O LYS A 24 -1.188 1.215 1.398 1.00 0.00 O ATOM 325 CB LYS A 24 -3.097 3.448 -0.294 1.00 0.00 C ATOM 326 CG LYS A 24 -4.443 3.524 -1.014 1.00 0.00 C ATOM 327 CD LYS A 24 -5.137 4.839 -0.661 1.00 0.00 C ATOM 328 CE LYS A 24 -5.044 5.799 -1.848 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.149 6.797 -1.765 1.00 0.00 N ATOM 0 H LYS A 24 -3.882 1.269 1.100 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.352 1.776 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.214 3.737 0.750 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.392 4.149 -0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.295 3.457 -2.092 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.070 2.681 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.181 4.655 -0.409 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.671 5.284 0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.079 6.307 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.109 5.245 -2.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.088 7.451 -2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.064 6.304 -1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.067 7.333 -0.878 1.00 0.00 H new ATOM 343 N CYS A 25 -0.248 2.632 0.013 1.00 0.00 N ATOM 344 CA CYS A 25 1.025 2.567 0.776 1.00 0.00 C ATOM 345 C CYS A 25 0.848 3.331 2.084 1.00 0.00 C ATOM 346 O CYS A 25 -0.136 4.016 2.278 1.00 0.00 O ATOM 347 CB CYS A 25 2.162 3.198 -0.033 1.00 0.00 C ATOM 348 SG CYS A 25 3.159 1.898 -0.812 1.00 0.00 S ATOM 0 H CYS A 25 -0.244 3.246 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 25 1.276 1.525 0.977 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.753 3.861 -0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.788 3.808 0.618 1.00 0.00 H new HETATM 353 N NH2 A 26 1.772 3.244 2.996 1.00 0.00 N TER 355 NH2 A 26