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+ -117:sc= 0.112 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -120:sc= -0.131 (180deg=-0.711) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 172: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 -58:sc= 0.804 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 11.064 2.688 -5.018 1.00 0.00 N ATOM 2 CA CYS A 1 10.097 2.319 -3.946 1.00 0.00 C ATOM 3 C CYS A 1 8.968 3.347 -3.896 1.00 0.00 C ATOM 4 O CYS A 1 9.033 4.385 -4.522 1.00 0.00 O ATOM 5 CB CYS A 1 10.818 2.278 -2.597 1.00 0.00 C ATOM 6 SG CYS A 1 11.174 3.959 -2.026 1.00 0.00 S ATOM 0 H1 CYS A 1 11.079 1.943 -5.744 1.00 0.00 H new ATOM 0 H2 CYS A 1 10.775 3.588 -5.452 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.014 2.791 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 1 9.678 1.336 -4.160 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.201 1.760 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.746 1.713 -2.689 1.00 0.00 H new ATOM 13 N LYS A 2 7.929 3.067 -3.158 1.00 0.00 N ATOM 14 CA LYS A 2 6.801 4.032 -3.081 1.00 0.00 C ATOM 15 C LYS A 2 6.710 4.627 -1.677 1.00 0.00 C ATOM 16 O LYS A 2 7.287 4.121 -0.736 1.00 0.00 O ATOM 17 CB LYS A 2 5.494 3.319 -3.410 1.00 0.00 C ATOM 18 CG LYS A 2 5.426 3.056 -4.912 1.00 0.00 C ATOM 19 CD LYS A 2 5.076 4.353 -5.643 1.00 0.00 C ATOM 20 CE LYS A 2 4.409 4.021 -6.978 1.00 0.00 C ATOM 21 NZ LYS A 2 5.451 3.643 -7.975 1.00 0.00 N ATOM 0 H LYS A 2 7.814 2.216 -2.608 1.00 0.00 H new ATOM 0 HA LYS A 2 6.975 4.833 -3.799 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.431 2.379 -2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.646 3.928 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.382 2.672 -5.268 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.677 2.293 -5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.408 4.959 -5.031 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.977 4.943 -5.811 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.700 3.203 -6.849 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.842 4.880 -7.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.997 3.417 -8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.111 4.436 -8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.973 2.811 -7.633 1.00 0.00 H new ATOM 35 N GLY A 3 5.981 5.698 -1.531 1.00 0.00 N ATOM 36 CA GLY A 3 5.841 6.334 -0.190 1.00 0.00 C ATOM 37 C GLY A 3 4.461 6.015 0.385 1.00 0.00 C ATOM 38 O GLY A 3 3.586 5.534 -0.308 1.00 0.00 O ATOM 0 H GLY A 3 5.474 6.162 -2.285 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.619 5.969 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.972 7.413 -0.272 1.00 0.00 H new ATOM 42 N LYS A 4 4.256 6.274 1.649 1.00 0.00 N ATOM 43 CA LYS A 4 2.936 5.977 2.260 1.00 0.00 C ATOM 44 C LYS A 4 1.823 6.604 1.431 1.00 0.00 C ATOM 45 O LYS A 4 2.007 7.595 0.755 1.00 0.00 O ATOM 46 CB LYS A 4 2.879 6.538 3.676 1.00 0.00 C ATOM 47 CG LYS A 4 2.303 5.475 4.604 1.00 0.00 C ATOM 48 CD LYS A 4 1.207 6.090 5.478 1.00 0.00 C ATOM 49 CE LYS A 4 1.111 5.316 6.793 1.00 0.00 C ATOM 50 NZ LYS A 4 2.328 5.571 7.612 1.00 0.00 N ATOM 0 H LYS A 4 4.947 6.678 2.281 1.00 0.00 H new ATOM 0 HA LYS A 4 2.803 4.896 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.876 6.828 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.261 7.436 3.701 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.895 4.651 4.019 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.092 5.061 5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.430 7.138 5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.251 6.061 4.956 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.220 5.621 7.342 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.012 4.249 6.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.820 4.673 7.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.962 6.217 7.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.053 6.002 8.518 1.00 0.00 H new ATOM 64 N GLY A 5 0.664 6.020 1.493 1.00 0.00 N ATOM 65 CA GLY A 5 -0.501 6.551 0.724 1.00 0.00 C ATOM 66 C GLY A 5 -0.214 6.538 -0.785 1.00 0.00 C ATOM 67 O GLY A 5 -1.014 7.002 -1.574 1.00 0.00 O ATOM 0 H GLY A 5 0.467 5.188 2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.386 5.950 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.722 7.568 1.047 1.00 0.00 H new ATOM 71 N ALA A 6 0.912 6.020 -1.200 1.00 0.00 N ATOM 72 CA ALA A 6 1.231 5.991 -2.657 1.00 0.00 C ATOM 73 C ALA A 6 0.529 4.817 -3.347 1.00 0.00 C ATOM 74 O ALA A 6 0.928 4.401 -4.414 1.00 0.00 O ATOM 75 CB ALA A 6 2.742 5.860 -2.838 1.00 0.00 C ATOM 0 H ALA A 6 1.625 5.616 -0.592 1.00 0.00 H new ATOM 0 HA ALA A 6 0.878 6.917 -3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.981 5.838 -3.901 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.239 6.711 -2.372 1.00 0.00 H new ATOM 0 HB3 ALA A 6 3.086 4.938 -2.370 1.00 0.00 H new ATOM 81 N LYS A 7 -0.508 4.291 -2.758 1.00 0.00 N ATOM 82 CA LYS A 7 -1.235 3.153 -3.371 1.00 0.00 C ATOM 83 C LYS A 7 -0.289 2.016 -3.723 1.00 0.00 C ATOM 84 O LYS A 7 0.672 2.164 -4.449 1.00 0.00 O ATOM 85 CB LYS A 7 -1.980 3.635 -4.597 1.00 0.00 C ATOM 86 CG LYS A 7 -3.277 4.232 -4.091 1.00 0.00 C ATOM 87 CD LYS A 7 -3.785 5.297 -5.065 1.00 0.00 C ATOM 88 CE LYS A 7 -4.765 4.659 -6.051 1.00 0.00 C ATOM 89 NZ LYS A 7 -4.804 5.465 -7.304 1.00 0.00 N ATOM 0 H LYS A 7 -0.885 4.608 -1.865 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.950 2.763 -2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.396 4.377 -5.142 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.172 2.812 -5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.026 3.448 -3.975 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.123 4.673 -3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.275 6.102 -4.517 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.948 5.742 -5.604 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.460 3.636 -6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.760 4.606 -5.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.470 5.032 -7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.114 6.433 -7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.855 5.493 -7.728 1.00 0.00 H new ATOM 103 N CYS A 8 -0.572 0.870 -3.196 1.00 0.00 N ATOM 104 CA CYS A 8 0.288 -0.313 -3.468 1.00 0.00 C ATOM 105 C CYS A 8 -0.546 -1.388 -4.183 1.00 0.00 C ATOM 106 O CYS A 8 -1.710 -1.192 -4.471 1.00 0.00 O ATOM 107 CB CYS A 8 0.890 -0.801 -2.122 1.00 0.00 C ATOM 108 SG CYS A 8 0.433 -2.514 -1.723 1.00 0.00 S ATOM 0 H CYS A 8 -1.368 0.694 -2.582 1.00 0.00 H new ATOM 0 HA CYS A 8 1.118 -0.066 -4.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.976 -0.721 -2.165 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.553 -0.144 -1.320 1.00 0.00 H new ATOM 113 N SER A 9 0.039 -2.517 -4.476 1.00 0.00 N ATOM 114 CA SER A 9 -0.713 -3.596 -5.180 1.00 0.00 C ATOM 115 C SER A 9 -1.333 -4.538 -4.154 1.00 0.00 C ATOM 116 O SER A 9 -1.424 -5.732 -4.354 1.00 0.00 O ATOM 117 CB SER A 9 0.257 -4.379 -6.036 1.00 0.00 C ATOM 118 OG SER A 9 -0.081 -4.223 -7.408 1.00 0.00 O ATOM 0 H SER A 9 1.010 -2.740 -4.257 1.00 0.00 H new ATOM 0 HA SER A 9 -1.499 -3.158 -5.795 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.275 -4.031 -5.860 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.229 -5.434 -5.762 1.00 0.00 H new ATOM 0 HG SER A 9 0.618 -4.624 -7.965 1.00 0.00 H new ATOM 124 N ARG A 10 -1.754 -3.988 -3.063 1.00 0.00 N ATOM 125 CA ARG A 10 -2.384 -4.800 -1.981 1.00 0.00 C ATOM 126 C ARG A 10 -1.305 -5.527 -1.176 1.00 0.00 C ATOM 127 O ARG A 10 -1.234 -5.403 0.030 1.00 0.00 O ATOM 128 CB ARG A 10 -3.346 -5.822 -2.597 1.00 0.00 C ATOM 129 CG ARG A 10 -4.750 -5.605 -2.030 1.00 0.00 C ATOM 130 CD ARG A 10 -4.717 -5.747 -0.508 1.00 0.00 C ATOM 131 NE ARG A 10 -5.844 -6.625 -0.061 1.00 0.00 N ATOM 132 CZ ARG A 10 -7.067 -6.426 -0.481 1.00 0.00 C ATOM 133 NH1 ARG A 10 -7.380 -5.341 -1.143 1.00 0.00 N ATOM 134 NH2 ARG A 10 -8.000 -7.290 -0.184 1.00 0.00 N ATOM 0 H ARG A 10 -1.691 -2.990 -2.863 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.938 -4.138 -1.315 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.360 -5.717 -3.682 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.006 -6.835 -2.379 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -5.115 -4.615 -2.305 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.442 -6.330 -2.458 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.764 -6.172 -0.193 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.799 -4.766 -0.039 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.655 -7.393 0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.667 -4.638 -1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.337 -5.198 -1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.773 -8.114 0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.955 -7.141 -0.508 1.00 0.00 H new ATOM 148 N LEU A 11 -0.464 -6.283 -1.826 1.00 0.00 N ATOM 149 CA LEU A 11 0.604 -7.012 -1.080 1.00 0.00 C ATOM 150 C LEU A 11 1.842 -7.163 -1.967 1.00 0.00 C ATOM 151 O LEU A 11 2.456 -8.210 -2.016 1.00 0.00 O ATOM 152 CB LEU A 11 0.092 -8.397 -0.682 1.00 0.00 C ATOM 153 CG LEU A 11 -0.504 -8.338 0.724 1.00 0.00 C ATOM 154 CD1 LEU A 11 -2.021 -8.528 0.645 1.00 0.00 C ATOM 155 CD2 LEU A 11 0.104 -9.449 1.583 1.00 0.00 C ATOM 0 H LEU A 11 -0.468 -6.428 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 11 0.868 -6.448 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.661 -8.736 -1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.907 -9.120 -0.712 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.282 -7.369 1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.446 -8.486 1.648 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.455 -7.737 0.033 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.244 -9.497 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.321 -9.407 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.118 -10.418 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.184 -9.314 1.641 1.00 0.00 H new ATOM 167 N MET A 12 2.215 -6.128 -2.667 1.00 0.00 N ATOM 168 CA MET A 12 3.415 -6.217 -3.545 1.00 0.00 C ATOM 169 C MET A 12 4.648 -5.724 -2.780 1.00 0.00 C ATOM 170 O MET A 12 5.757 -5.773 -3.271 1.00 0.00 O ATOM 171 CB MET A 12 3.203 -5.352 -4.788 1.00 0.00 C ATOM 172 CG MET A 12 4.094 -5.857 -5.924 1.00 0.00 C ATOM 173 SD MET A 12 3.116 -6.008 -7.439 1.00 0.00 S ATOM 174 CE MET A 12 3.969 -7.451 -8.119 1.00 0.00 C ATOM 0 H MET A 12 1.741 -5.225 -2.669 1.00 0.00 H new ATOM 0 HA MET A 12 3.568 -7.253 -3.847 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.157 -5.384 -5.091 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.438 -4.312 -4.563 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.924 -5.169 -6.082 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.526 -6.822 -5.660 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.519 -7.723 -9.074 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.022 -7.214 -8.269 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.880 -8.287 -7.425 1.00 0.00 H new ATOM 184 N TYR A 13 4.460 -5.252 -1.577 1.00 0.00 N ATOM 185 CA TYR A 13 5.618 -4.761 -0.777 1.00 0.00 C ATOM 186 C TYR A 13 6.368 -3.680 -1.561 1.00 0.00 C ATOM 187 O TYR A 13 7.556 -3.783 -1.792 1.00 0.00 O ATOM 188 CB TYR A 13 6.565 -5.925 -0.483 1.00 0.00 C ATOM 189 CG TYR A 13 5.775 -7.098 0.039 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.308 -7.097 1.358 1.00 0.00 C ATOM 191 CD2 TYR A 13 5.511 -8.190 -0.797 1.00 0.00 C ATOM 192 CE1 TYR A 13 4.575 -8.187 1.841 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.779 -9.279 -0.314 1.00 0.00 C ATOM 194 CZ TYR A 13 4.310 -9.279 1.006 1.00 0.00 C ATOM 195 OH TYR A 13 3.588 -10.355 1.482 1.00 0.00 O ATOM 0 H TYR A 13 3.554 -5.185 -1.114 1.00 0.00 H new ATOM 0 HA TYR A 13 5.254 -4.340 0.160 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.101 -6.209 -1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.313 -5.622 0.249 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.513 -6.255 2.003 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.873 -8.191 -1.815 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.213 -8.186 2.859 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.575 -10.121 -0.959 1.00 0.00 H new ATOM 0 HH TYR A 13 3.494 -11.025 0.773 1.00 0.00 H new ATOM 205 N ASP A 14 5.688 -2.644 -1.967 1.00 0.00 N ATOM 206 CA ASP A 14 6.371 -1.561 -2.729 1.00 0.00 C ATOM 207 C ASP A 14 6.617 -0.368 -1.804 1.00 0.00 C ATOM 208 O ASP A 14 7.490 0.443 -2.041 1.00 0.00 O ATOM 209 CB ASP A 14 5.490 -1.123 -3.899 1.00 0.00 C ATOM 210 CG ASP A 14 5.020 -2.355 -4.676 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.706 -3.361 -4.620 1.00 0.00 O ATOM 212 OD2 ASP A 14 3.984 -2.268 -5.313 1.00 0.00 O ATOM 0 H ASP A 14 4.691 -2.500 -1.805 1.00 0.00 H new ATOM 0 HA ASP A 14 7.323 -1.931 -3.111 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.630 -0.563 -3.531 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.047 -0.456 -4.557 1.00 0.00 H new ATOM 217 N CYS A 15 5.855 -0.253 -0.750 1.00 0.00 N ATOM 218 CA CYS A 15 6.054 0.890 0.187 1.00 0.00 C ATOM 219 C CYS A 15 7.488 0.909 0.668 1.00 0.00 C ATOM 220 O CYS A 15 7.989 -0.028 1.256 1.00 0.00 O ATOM 221 CB CYS A 15 5.116 0.770 1.385 1.00 0.00 C ATOM 222 SG CYS A 15 3.464 0.279 0.825 1.00 0.00 S ATOM 0 H CYS A 15 5.106 -0.898 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 15 5.831 1.817 -0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.504 0.035 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.063 1.722 1.914 1.00 0.00 H new ATOM 227 N CYS A 16 8.140 1.992 0.413 1.00 0.00 N ATOM 228 CA CYS A 16 9.546 2.144 0.831 1.00 0.00 C ATOM 229 C CYS A 16 9.695 1.729 2.296 1.00 0.00 C ATOM 230 O CYS A 16 10.557 0.946 2.645 1.00 0.00 O ATOM 231 CB CYS A 16 9.926 3.608 0.669 1.00 0.00 C ATOM 232 SG CYS A 16 11.573 3.713 -0.063 1.00 0.00 S ATOM 0 H CYS A 16 7.750 2.797 -0.078 1.00 0.00 H new ATOM 0 HA CYS A 16 10.195 1.514 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.200 4.117 0.035 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.912 4.110 1.637 1.00 0.00 H new ATOM 237 N THR A 17 8.862 2.247 3.156 1.00 0.00 N ATOM 238 CA THR A 17 8.956 1.881 4.597 1.00 0.00 C ATOM 239 C THR A 17 7.548 1.744 5.181 1.00 0.00 C ATOM 240 O THR A 17 6.980 2.692 5.687 1.00 0.00 O ATOM 241 CB THR A 17 9.719 2.972 5.351 1.00 0.00 C ATOM 242 OG1 THR A 17 9.838 2.606 6.720 1.00 0.00 O ATOM 243 CG2 THR A 17 8.961 4.296 5.240 1.00 0.00 C ATOM 0 H THR A 17 8.121 2.908 2.923 1.00 0.00 H new ATOM 0 HA THR A 17 9.484 0.933 4.698 1.00 0.00 H new ATOM 0 HB THR A 17 10.713 3.086 4.917 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.328 3.303 7.204 1.00 0.00 H new ATOM 0 HG21 THR A 17 9.505 5.073 5.777 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.870 4.576 4.191 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.967 4.184 5.673 1.00 0.00 H new ATOM 251 N GLY A 18 6.979 0.571 5.114 1.00 0.00 N ATOM 252 CA GLY A 18 5.608 0.375 5.664 1.00 0.00 C ATOM 253 C GLY A 18 4.872 -0.684 4.843 1.00 0.00 C ATOM 254 O GLY A 18 5.441 -1.318 3.976 1.00 0.00 O ATOM 0 H GLY A 18 7.404 -0.260 4.702 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.665 0.066 6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.058 1.316 5.640 1.00 0.00 H new ATOM 258 N SER A 19 3.609 -0.884 5.109 1.00 0.00 N ATOM 259 CA SER A 19 2.839 -1.904 4.344 1.00 0.00 C ATOM 260 C SER A 19 1.650 -1.233 3.651 1.00 0.00 C ATOM 261 O SER A 19 1.494 -0.029 3.694 1.00 0.00 O ATOM 262 CB SER A 19 2.329 -2.981 5.301 1.00 0.00 C ATOM 263 OG SER A 19 3.384 -3.375 6.168 1.00 0.00 O ATOM 0 H SER A 19 3.078 -0.385 5.823 1.00 0.00 H new ATOM 0 HA SER A 19 3.486 -2.360 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.489 -2.600 5.881 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.964 -3.841 4.739 1.00 0.00 H new ATOM 0 HG SER A 19 3.060 -4.065 6.785 1.00 0.00 H new ATOM 269 N CYS A 20 0.810 -2.003 3.012 1.00 0.00 N ATOM 270 CA CYS A 20 -0.365 -1.405 2.318 1.00 0.00 C ATOM 271 C CYS A 20 -1.578 -1.419 3.250 1.00 0.00 C ATOM 272 O CYS A 20 -1.901 -2.424 3.851 1.00 0.00 O ATOM 273 CB CYS A 20 -0.686 -2.216 1.062 1.00 0.00 C ATOM 274 SG CYS A 20 0.852 -2.696 0.244 1.00 0.00 S ATOM 0 H CYS A 20 0.887 -3.018 2.941 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.131 -0.377 2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.262 -3.103 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.302 -1.626 0.383 1.00 0.00 H new ATOM 279 N ARG A 21 -2.257 -0.311 3.367 1.00 0.00 N ATOM 280 CA ARG A 21 -3.453 -0.258 4.248 1.00 0.00 C ATOM 281 C ARG A 21 -4.679 0.102 3.411 1.00 0.00 C ATOM 282 O ARG A 21 -4.739 1.147 2.796 1.00 0.00 O ATOM 283 CB ARG A 21 -3.249 0.802 5.328 1.00 0.00 C ATOM 284 CG ARG A 21 -4.525 0.936 6.157 1.00 0.00 C ATOM 285 CD ARG A 21 -4.399 2.128 7.105 1.00 0.00 C ATOM 286 NE ARG A 21 -4.395 3.393 6.317 1.00 0.00 N ATOM 287 CZ ARG A 21 -4.596 4.539 6.912 1.00 0.00 C ATOM 288 NH1 ARG A 21 -4.802 4.583 8.202 1.00 0.00 N ATOM 289 NH2 ARG A 21 -4.591 5.643 6.216 1.00 0.00 N ATOM 0 H ARG A 21 -2.033 0.561 2.888 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.600 -1.230 4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.413 0.526 5.970 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.997 1.759 4.871 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.385 1.070 5.500 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.698 0.023 6.726 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.227 2.131 7.814 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.481 2.047 7.688 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.235 3.364 5.310 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.806 3.721 8.747 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.959 5.479 8.663 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.430 5.610 5.209 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.748 6.538 6.679 1.00 0.00 H new ATOM 303 N SER A 22 -5.657 -0.758 3.383 1.00 0.00 N ATOM 304 CA SER A 22 -6.882 -0.470 2.585 1.00 0.00 C ATOM 305 C SER A 22 -6.502 -0.271 1.116 1.00 0.00 C ATOM 306 O SER A 22 -7.276 0.236 0.329 1.00 0.00 O ATOM 307 CB SER A 22 -7.552 0.799 3.117 1.00 0.00 C ATOM 308 OG SER A 22 -7.166 1.907 2.314 1.00 0.00 O ATOM 0 H SER A 22 -5.662 -1.649 3.879 1.00 0.00 H new ATOM 0 HA SER A 22 -7.574 -1.308 2.669 1.00 0.00 H new ATOM 0 HB2 SER A 22 -8.636 0.685 3.103 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.263 0.969 4.154 1.00 0.00 H new ATOM 0 HG SER A 22 -6.190 1.996 2.326 1.00 0.00 H new ATOM 314 N GLY A 23 -5.317 -0.670 0.737 1.00 0.00 N ATOM 315 CA GLY A 23 -4.894 -0.507 -0.684 1.00 0.00 C ATOM 316 C GLY A 23 -3.860 0.618 -0.794 1.00 0.00 C ATOM 317 O GLY A 23 -3.166 0.739 -1.783 1.00 0.00 O ATOM 0 H GLY A 23 -4.625 -1.101 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.470 -1.440 -1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.759 -0.280 -1.306 1.00 0.00 H new ATOM 321 N LYS A 24 -3.753 1.441 0.212 1.00 0.00 N ATOM 322 CA LYS A 24 -2.764 2.556 0.160 1.00 0.00 C ATOM 323 C LYS A 24 -1.468 2.121 0.849 1.00 0.00 C ATOM 324 O LYS A 24 -1.471 1.260 1.705 1.00 0.00 O ATOM 325 CB LYS A 24 -3.340 3.778 0.877 1.00 0.00 C ATOM 326 CG LYS A 24 -4.664 4.178 0.223 1.00 0.00 C ATOM 327 CD LYS A 24 -5.684 4.532 1.306 1.00 0.00 C ATOM 328 CE LYS A 24 -6.091 6.000 1.162 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.165 6.318 2.145 1.00 0.00 N ATOM 0 H LYS A 24 -4.307 1.391 1.067 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.554 2.810 -0.879 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.497 3.553 1.932 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.634 4.607 0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.511 5.030 -0.440 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.040 3.360 -0.391 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.561 3.890 1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.258 4.357 2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.228 6.645 1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.443 6.193 0.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.441 7.316 2.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.990 5.711 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.814 6.149 3.109 1.00 0.00 H new ATOM 343 N CYS A 25 -0.358 2.707 0.487 1.00 0.00 N ATOM 344 CA CYS A 25 0.930 2.316 1.129 1.00 0.00 C ATOM 345 C CYS A 25 0.946 2.803 2.580 1.00 0.00 C ATOM 346 O CYS A 25 0.009 3.423 3.040 1.00 0.00 O ATOM 347 CB CYS A 25 2.098 2.944 0.366 1.00 0.00 C ATOM 348 SG CYS A 25 2.970 1.660 -0.566 1.00 0.00 S ATOM 0 H CYS A 25 -0.288 3.436 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 25 1.028 1.231 1.108 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.731 3.715 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.781 3.431 1.062 1.00 0.00 H new HETATM 353 N NH2 A 26 1.982 2.541 3.327 1.00 0.00 N TER 355 NH2 A 26