USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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+ -154:sc= 1.06 (180deg=0.379) 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 -10:sc= 0.374! 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 34:sc= 0.168 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 -1.667 -8.433 4.899 1.00 0.00 N ATOM 2 CA CYS A 1 -1.704 -7.336 3.889 1.00 0.00 C ATOM 3 C CYS A 1 -2.390 -7.815 2.619 1.00 0.00 C ATOM 4 O CYS A 1 -2.894 -8.917 2.534 1.00 0.00 O ATOM 5 CB CYS A 1 -0.290 -6.906 3.511 1.00 0.00 C ATOM 6 SG CYS A 1 0.838 -8.318 3.610 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.622 -8.024 5.854 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.525 -9.015 4.811 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.828 -9.026 4.737 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.248 -6.501 4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -0.284 -6.496 2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.048 -6.113 4.179 1.00 0.00 H new ATOM 13 N LYS A 2 -2.376 -6.985 1.624 1.00 0.00 N ATOM 14 CA LYS A 2 -2.980 -7.342 0.323 1.00 0.00 C ATOM 15 C LYS A 2 -1.869 -7.317 -0.719 1.00 0.00 C ATOM 16 O LYS A 2 -0.720 -7.569 -0.421 1.00 0.00 O ATOM 17 CB LYS A 2 -4.068 -6.323 -0.024 1.00 0.00 C ATOM 18 CG LYS A 2 -5.202 -6.420 0.998 1.00 0.00 C ATOM 19 CD LYS A 2 -6.524 -6.035 0.329 1.00 0.00 C ATOM 20 CE LYS A 2 -7.043 -4.731 0.937 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.398 -4.956 1.512 1.00 0.00 N ATOM 0 H LYS A 2 -1.962 -6.054 1.660 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.437 -8.331 0.356 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.651 -5.316 -0.026 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.451 -6.511 -1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.264 -7.434 1.394 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.003 -5.760 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.379 -5.916 -0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.258 -6.829 0.465 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.361 -4.382 1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.084 -3.953 0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.751 -4.070 1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -9.046 -5.270 0.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.345 -5.686 2.251 1.00 0.00 H new ATOM 35 N GLY A 3 -2.197 -7.016 -1.927 1.00 0.00 N ATOM 36 CA GLY A 3 -1.163 -6.972 -2.987 1.00 0.00 C ATOM 37 C GLY A 3 -1.293 -5.676 -3.787 1.00 0.00 C ATOM 38 O GLY A 3 -1.432 -4.597 -3.243 1.00 0.00 O ATOM 0 H GLY A 3 -3.144 -6.795 -2.235 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.170 -7.037 -2.542 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -1.272 -7.831 -3.649 1.00 0.00 H new ATOM 42 N LYS A 4 -1.239 -5.784 -5.078 1.00 0.00 N ATOM 43 CA LYS A 4 -1.336 -4.581 -5.939 1.00 0.00 C ATOM 44 C LYS A 4 -2.785 -4.106 -6.027 1.00 0.00 C ATOM 45 O LYS A 4 -3.712 -4.891 -6.008 1.00 0.00 O ATOM 46 CB LYS A 4 -0.827 -4.915 -7.342 1.00 0.00 C ATOM 47 CG LYS A 4 0.307 -3.957 -7.713 1.00 0.00 C ATOM 48 CD LYS A 4 0.100 -3.445 -9.139 1.00 0.00 C ATOM 49 CE LYS A 4 1.415 -2.869 -9.668 1.00 0.00 C ATOM 50 NZ LYS A 4 1.447 -2.987 -11.154 1.00 0.00 N ATOM 0 H LYS A 4 -1.130 -6.665 -5.580 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.728 -3.788 -5.504 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.473 -5.945 -7.377 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.639 -4.832 -8.065 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.332 -3.120 -7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.267 -4.466 -7.635 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.239 -4.256 -9.783 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.677 -2.680 -9.153 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.511 -1.824 -9.373 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.260 -3.402 -9.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.341 -2.596 -11.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.374 -3.989 -11.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.649 -2.459 -11.561 1.00 0.00 H new ATOM 64 N GLY A 5 -2.983 -2.822 -6.134 1.00 0.00 N ATOM 65 CA GLY A 5 -4.365 -2.284 -6.236 1.00 0.00 C ATOM 66 C GLY A 5 -5.022 -2.280 -4.856 1.00 0.00 C ATOM 67 O GLY A 5 -6.138 -1.826 -4.693 1.00 0.00 O ATOM 0 H GLY A 5 -2.243 -2.120 -6.155 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.342 -1.272 -6.641 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.951 -2.891 -6.926 1.00 0.00 H new ATOM 71 N ALA A 6 -4.348 -2.783 -3.857 1.00 0.00 N ATOM 72 CA ALA A 6 -4.955 -2.800 -2.499 1.00 0.00 C ATOM 73 C ALA A 6 -4.839 -1.418 -1.861 1.00 0.00 C ATOM 74 O ALA A 6 -3.778 -0.830 -1.816 1.00 0.00 O ATOM 75 CB ALA A 6 -4.231 -3.816 -1.625 1.00 0.00 C ATOM 0 H ALA A 6 -3.411 -3.180 -3.923 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.007 -3.074 -2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -4.679 -3.825 -0.631 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.317 -4.807 -2.071 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.178 -3.544 -1.546 1.00 0.00 H new ATOM 81 N LYS A 7 -5.920 -0.901 -1.359 1.00 0.00 N ATOM 82 CA LYS A 7 -5.871 0.442 -0.717 1.00 0.00 C ATOM 83 C LYS A 7 -4.853 0.410 0.422 1.00 0.00 C ATOM 84 O LYS A 7 -4.905 -0.443 1.287 1.00 0.00 O ATOM 85 CB LYS A 7 -7.253 0.795 -0.163 1.00 0.00 C ATOM 86 CG LYS A 7 -7.506 2.295 -0.329 1.00 0.00 C ATOM 87 CD LYS A 7 -7.850 2.910 1.029 1.00 0.00 C ATOM 88 CE LYS A 7 -6.598 3.543 1.638 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.714 5.027 1.581 1.00 0.00 N ATOM 0 H LYS A 7 -6.837 -1.348 -1.364 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.578 1.193 -1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.022 0.226 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.315 0.520 0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.623 2.779 -0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.322 2.461 -1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.630 3.663 0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.244 2.144 1.697 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.478 3.216 2.671 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.711 3.216 1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.863 5.458 1.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.809 5.330 0.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.552 5.331 2.118 1.00 0.00 H new ATOM 103 N CYS A 8 -3.917 1.321 0.433 1.00 0.00 N ATOM 104 CA CYS A 8 -2.900 1.312 1.519 1.00 0.00 C ATOM 105 C CYS A 8 -2.398 2.731 1.798 1.00 0.00 C ATOM 106 O CYS A 8 -2.797 3.683 1.157 1.00 0.00 O ATOM 107 CB CYS A 8 -1.722 0.436 1.095 1.00 0.00 C ATOM 108 SG CYS A 8 -0.791 1.256 -0.224 1.00 0.00 S ATOM 0 H CYS A 8 -3.814 2.064 -0.258 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.357 0.916 2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.071 0.248 1.949 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.083 -0.533 0.750 1.00 0.00 H new ATOM 113 N SER A 9 -1.515 2.868 2.749 1.00 0.00 N ATOM 114 CA SER A 9 -0.960 4.210 3.081 1.00 0.00 C ATOM 115 C SER A 9 0.565 4.099 3.174 1.00 0.00 C ATOM 116 O SER A 9 1.092 3.320 3.942 1.00 0.00 O ATOM 117 CB SER A 9 -1.523 4.684 4.421 1.00 0.00 C ATOM 118 OG SER A 9 -0.779 4.093 5.479 1.00 0.00 O ATOM 0 H SER A 9 -1.152 2.101 3.315 1.00 0.00 H new ATOM 0 HA SER A 9 -1.236 4.928 2.308 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.470 5.771 4.487 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.575 4.410 4.504 1.00 0.00 H new ATOM 0 HG SER A 9 -0.193 3.395 5.117 1.00 0.00 H new ATOM 124 N ARG A 10 1.274 4.857 2.380 1.00 0.00 N ATOM 125 CA ARG A 10 2.765 4.783 2.401 1.00 0.00 C ATOM 126 C ARG A 10 3.272 4.641 3.839 1.00 0.00 C ATOM 127 O ARG A 10 4.011 3.728 4.153 1.00 0.00 O ATOM 128 CB ARG A 10 3.360 6.048 1.770 1.00 0.00 C ATOM 129 CG ARG A 10 2.577 7.286 2.221 1.00 0.00 C ATOM 130 CD ARG A 10 2.513 8.289 1.067 1.00 0.00 C ATOM 131 NE ARG A 10 3.619 9.280 1.205 1.00 0.00 N ATOM 132 CZ ARG A 10 3.347 10.530 1.465 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.647 10.837 2.522 1.00 0.00 N ATOM 134 NH2 ARG A 10 3.774 11.471 0.668 1.00 0.00 N ATOM 0 H ARG A 10 0.884 5.526 1.716 1.00 0.00 H new ATOM 0 HA ARG A 10 3.077 3.910 1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.407 6.147 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.333 5.968 0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.570 7.002 2.528 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.059 7.740 3.087 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.595 7.768 0.113 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.550 8.800 1.069 1.00 0.00 H new ATOM 0 HE ARG A 10 4.588 8.981 1.096 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.313 10.101 3.144 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.434 11.813 2.727 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.321 11.230 -0.159 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.561 12.447 0.872 1.00 0.00 H new ATOM 148 N LEU A 11 2.889 5.526 4.714 1.00 0.00 N ATOM 149 CA LEU A 11 3.362 5.419 6.123 1.00 0.00 C ATOM 150 C LEU A 11 3.028 4.027 6.665 1.00 0.00 C ATOM 151 O LEU A 11 3.902 3.261 7.017 1.00 0.00 O ATOM 152 CB LEU A 11 2.673 6.482 6.979 1.00 0.00 C ATOM 153 CG LEU A 11 3.486 6.710 8.255 1.00 0.00 C ATOM 154 CD1 LEU A 11 4.134 8.095 8.207 1.00 0.00 C ATOM 155 CD2 LEU A 11 2.562 6.623 9.470 1.00 0.00 C ATOM 0 H LEU A 11 2.273 6.315 4.518 1.00 0.00 H new ATOM 0 HA LEU A 11 4.440 5.575 6.158 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.584 7.413 6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.662 6.163 7.231 1.00 0.00 H new ATOM 0 HG LEU A 11 4.262 5.948 8.332 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.713 8.257 9.116 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.793 8.159 7.341 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.358 8.857 8.130 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.141 6.785 10.379 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.786 7.385 9.393 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.099 5.637 9.505 1.00 0.00 H new ATOM 167 N MET A 12 1.769 3.692 6.726 1.00 0.00 N ATOM 168 CA MET A 12 1.377 2.345 7.237 1.00 0.00 C ATOM 169 C MET A 12 1.052 1.436 6.051 1.00 0.00 C ATOM 170 O MET A 12 -0.004 0.837 5.984 1.00 0.00 O ATOM 171 CB MET A 12 0.143 2.475 8.133 1.00 0.00 C ATOM 172 CG MET A 12 0.509 3.242 9.406 1.00 0.00 C ATOM 173 SD MET A 12 -0.593 2.736 10.750 1.00 0.00 S ATOM 174 CE MET A 12 0.670 2.590 12.037 1.00 0.00 C ATOM 0 H MET A 12 0.993 4.292 6.444 1.00 0.00 H new ATOM 0 HA MET A 12 2.197 1.919 7.815 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.653 2.995 7.600 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.238 1.486 8.389 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.546 3.045 9.677 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.423 4.315 9.235 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.203 2.282 12.972 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.409 1.847 11.739 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.160 3.554 12.177 1.00 0.00 H new ATOM 184 N TYR A 13 1.948 1.337 5.107 1.00 0.00 N ATOM 185 CA TYR A 13 1.690 0.480 3.917 1.00 0.00 C ATOM 186 C TYR A 13 1.158 -0.885 4.352 1.00 0.00 C ATOM 187 O TYR A 13 1.822 -1.635 5.041 1.00 0.00 O ATOM 188 CB TYR A 13 2.986 0.290 3.131 1.00 0.00 C ATOM 189 CG TYR A 13 3.894 -0.667 3.870 1.00 0.00 C ATOM 190 CD1 TYR A 13 4.454 -0.291 5.097 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.174 -1.928 3.329 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.294 -1.175 5.783 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.015 -2.812 4.016 1.00 0.00 C ATOM 194 CZ TYR A 13 5.576 -2.435 5.243 1.00 0.00 C ATOM 195 OH TYR A 13 6.405 -3.305 5.920 1.00 0.00 O ATOM 0 H TYR A 13 2.849 1.814 5.110 1.00 0.00 H new ATOM 0 HA TYR A 13 0.946 0.968 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.766 -0.097 2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.485 1.250 2.996 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.238 0.681 5.514 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.742 -2.218 2.383 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.725 -0.885 6.730 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.231 -3.785 3.600 1.00 0.00 H new ATOM 0 HH TYR A 13 6.495 -4.136 5.408 1.00 0.00 H new ATOM 205 N ASP A 14 -0.031 -1.219 3.942 1.00 0.00 N ATOM 206 CA ASP A 14 -0.606 -2.538 4.310 1.00 0.00 C ATOM 207 C ASP A 14 -0.411 -3.506 3.140 1.00 0.00 C ATOM 208 O ASP A 14 -1.079 -4.515 3.039 1.00 0.00 O ATOM 209 CB ASP A 14 -2.098 -2.378 4.607 1.00 0.00 C ATOM 210 CG ASP A 14 -2.279 -1.746 5.988 1.00 0.00 C ATOM 211 OD1 ASP A 14 -1.632 -2.204 6.915 1.00 0.00 O ATOM 212 OD2 ASP A 14 -3.059 -0.815 6.094 1.00 0.00 O ATOM 0 H ASP A 14 -0.632 -0.631 3.365 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.106 -2.929 5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.566 -1.754 3.846 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.593 -3.349 4.572 1.00 0.00 H new ATOM 217 N CYS A 15 0.505 -3.205 2.254 1.00 0.00 N ATOM 218 CA CYS A 15 0.749 -4.108 1.093 1.00 0.00 C ATOM 219 C CYS A 15 1.815 -5.139 1.478 1.00 0.00 C ATOM 220 O CYS A 15 2.760 -4.834 2.178 1.00 0.00 O ATOM 221 CB CYS A 15 1.239 -3.286 -0.106 1.00 0.00 C ATOM 222 SG CYS A 15 0.287 -1.748 -0.226 1.00 0.00 S ATOM 0 H CYS A 15 1.093 -2.372 2.286 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.176 -4.617 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.300 -3.060 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.131 -3.864 -1.024 1.00 0.00 H new ATOM 227 N CYS A 16 1.674 -6.358 1.030 1.00 0.00 N ATOM 228 CA CYS A 16 2.683 -7.398 1.377 1.00 0.00 C ATOM 229 C CYS A 16 3.994 -7.081 0.661 1.00 0.00 C ATOM 230 O CYS A 16 5.039 -6.979 1.272 1.00 0.00 O ATOM 231 CB CYS A 16 2.185 -8.775 0.925 1.00 0.00 C ATOM 232 SG CYS A 16 0.659 -9.203 1.803 1.00 0.00 S ATOM 0 H CYS A 16 0.905 -6.677 0.440 1.00 0.00 H new ATOM 0 HA CYS A 16 2.838 -7.406 2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.006 -8.771 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.949 -9.528 1.118 1.00 0.00 H new ATOM 237 N THR A 17 3.945 -6.933 -0.633 1.00 0.00 N ATOM 238 CA THR A 17 5.183 -6.632 -1.394 1.00 0.00 C ATOM 239 C THR A 17 4.828 -5.806 -2.632 1.00 0.00 C ATOM 240 O THR A 17 4.070 -6.234 -3.479 1.00 0.00 O ATOM 241 CB THR A 17 5.833 -7.941 -1.823 1.00 0.00 C ATOM 242 OG1 THR A 17 4.838 -8.818 -2.334 1.00 0.00 O ATOM 243 CG2 THR A 17 6.523 -8.590 -0.622 1.00 0.00 C ATOM 0 H THR A 17 3.097 -7.008 -1.195 1.00 0.00 H new ATOM 0 HA THR A 17 5.875 -6.067 -0.769 1.00 0.00 H new ATOM 0 HB THR A 17 6.573 -7.742 -2.598 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.144 -8.296 -2.788 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.987 -9.526 -0.931 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.287 -7.917 -0.234 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.787 -8.790 0.156 1.00 0.00 H new ATOM 251 N GLY A 18 5.368 -4.624 -2.742 1.00 0.00 N ATOM 252 CA GLY A 18 5.060 -3.771 -3.923 1.00 0.00 C ATOM 253 C GLY A 18 5.329 -2.308 -3.577 1.00 0.00 C ATOM 254 O GLY A 18 6.458 -1.902 -3.386 1.00 0.00 O ATOM 0 H GLY A 18 6.010 -4.212 -2.065 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.672 -4.073 -4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.019 -3.901 -4.217 1.00 0.00 H new ATOM 258 N SER A 19 4.301 -1.511 -3.493 1.00 0.00 N ATOM 259 CA SER A 19 4.503 -0.075 -3.159 1.00 0.00 C ATOM 260 C SER A 19 3.291 0.451 -2.394 1.00 0.00 C ATOM 261 O SER A 19 2.460 -0.304 -1.929 1.00 0.00 O ATOM 262 CB SER A 19 4.683 0.727 -4.449 1.00 0.00 C ATOM 263 OG SER A 19 5.937 0.400 -5.035 1.00 0.00 O ATOM 0 H SER A 19 3.332 -1.792 -3.641 1.00 0.00 H new ATOM 0 HA SER A 19 5.393 0.030 -2.538 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.874 0.504 -5.145 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.635 1.795 -4.236 1.00 0.00 H new ATOM 0 HG SER A 19 6.054 0.911 -5.863 1.00 0.00 H new ATOM 269 N CYS A 20 3.184 1.742 -2.258 1.00 0.00 N ATOM 270 CA CYS A 20 2.031 2.323 -1.524 1.00 0.00 C ATOM 271 C CYS A 20 2.052 3.835 -1.711 1.00 0.00 C ATOM 272 O CYS A 20 2.787 4.542 -1.050 1.00 0.00 O ATOM 273 CB CYS A 20 2.139 1.990 -0.039 1.00 0.00 C ATOM 274 SG CYS A 20 0.567 2.373 0.768 1.00 0.00 S ATOM 0 H CYS A 20 3.850 2.422 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 20 1.099 1.909 -1.910 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.383 0.936 0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.946 2.564 0.417 1.00 0.00 H new ATOM 279 N ARG A 21 1.269 4.337 -2.619 1.00 0.00 N ATOM 280 CA ARG A 21 1.268 5.801 -2.857 1.00 0.00 C ATOM 281 C ARG A 21 -0.108 6.229 -3.367 1.00 0.00 C ATOM 282 O ARG A 21 -0.786 5.484 -4.046 1.00 0.00 O ATOM 283 CB ARG A 21 2.345 6.128 -3.893 1.00 0.00 C ATOM 284 CG ARG A 21 2.131 7.544 -4.435 1.00 0.00 C ATOM 285 CD ARG A 21 3.471 8.283 -4.478 1.00 0.00 C ATOM 286 NE ARG A 21 3.231 9.754 -4.434 1.00 0.00 N ATOM 287 CZ ARG A 21 4.241 10.582 -4.467 1.00 0.00 C ATOM 288 NH1 ARG A 21 5.456 10.135 -4.300 1.00 0.00 N ATOM 289 NH2 ARG A 21 4.035 11.855 -4.667 1.00 0.00 N ATOM 0 H ARG A 21 0.631 3.798 -3.205 1.00 0.00 H new ATOM 0 HA ARG A 21 1.481 6.337 -1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.334 6.047 -3.441 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.308 5.407 -4.709 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.695 7.501 -5.433 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.426 8.084 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.092 7.980 -3.635 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.014 8.020 -5.385 1.00 0.00 H new ATOM 0 HE ARG A 21 2.278 10.114 -4.378 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.616 9.140 -4.144 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.245 10.781 -4.326 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.085 12.204 -4.798 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.824 12.501 -4.693 1.00 0.00 H new ATOM 303 N SER A 22 -0.534 7.415 -3.035 1.00 0.00 N ATOM 304 CA SER A 22 -1.874 7.873 -3.492 1.00 0.00 C ATOM 305 C SER A 22 -2.954 7.124 -2.709 1.00 0.00 C ATOM 306 O SER A 22 -4.134 7.287 -2.950 1.00 0.00 O ATOM 307 CB SER A 22 -2.037 7.578 -4.983 1.00 0.00 C ATOM 308 OG SER A 22 -2.239 8.797 -5.685 1.00 0.00 O ATOM 0 H SER A 22 -0.014 8.085 -2.469 1.00 0.00 H new ATOM 0 HA SER A 22 -1.969 8.946 -3.323 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.152 7.069 -5.363 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.883 6.909 -5.143 1.00 0.00 H new ATOM 0 HG SER A 22 -2.342 8.610 -6.642 1.00 0.00 H new ATOM 314 N GLY A 23 -2.559 6.302 -1.774 1.00 0.00 N ATOM 315 CA GLY A 23 -3.559 5.543 -0.978 1.00 0.00 C ATOM 316 C GLY A 23 -3.804 4.177 -1.625 1.00 0.00 C ATOM 317 O GLY A 23 -4.849 3.584 -1.454 1.00 0.00 O ATOM 0 H GLY A 23 -1.585 6.125 -1.529 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.202 5.413 0.044 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.493 6.102 -0.921 1.00 0.00 H new ATOM 321 N LYS A 24 -2.857 3.670 -2.372 1.00 0.00 N ATOM 322 CA LYS A 24 -3.057 2.350 -3.021 1.00 0.00 C ATOM 323 C LYS A 24 -1.732 1.589 -3.039 1.00 0.00 C ATOM 324 O LYS A 24 -0.679 2.163 -2.868 1.00 0.00 O ATOM 325 CB LYS A 24 -3.535 2.563 -4.452 1.00 0.00 C ATOM 326 CG LYS A 24 -4.960 3.118 -4.438 1.00 0.00 C ATOM 327 CD LYS A 24 -5.831 2.318 -5.407 1.00 0.00 C ATOM 328 CE LYS A 24 -6.798 3.262 -6.123 1.00 0.00 C ATOM 329 NZ LYS A 24 -6.168 3.757 -7.380 1.00 0.00 N ATOM 0 H LYS A 24 -1.958 4.115 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.800 1.777 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.870 3.254 -4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.506 1.621 -5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.373 3.062 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.954 4.170 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.204 1.802 -6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -6.387 1.553 -4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -7.729 2.743 -6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -7.051 4.101 -5.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.825 4.399 -7.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.291 4.267 -7.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.948 2.951 -7.999 1.00 0.00 H new ATOM 343 N CYS A 25 -1.777 0.302 -3.251 1.00 0.00 N ATOM 344 CA CYS A 25 -0.513 -0.491 -3.283 1.00 0.00 C ATOM 345 C CYS A 25 0.156 -0.326 -4.649 1.00 0.00 C ATOM 346 O CYS A 25 -0.244 -0.943 -5.617 1.00 0.00 O ATOM 347 CB CYS A 25 -0.819 -1.973 -3.047 1.00 0.00 C ATOM 348 SG CYS A 25 -1.337 -2.229 -1.329 1.00 0.00 S ATOM 0 H CYS A 25 -2.631 -0.234 -3.403 1.00 0.00 H new ATOM 0 HA CYS A 25 0.153 -0.132 -2.499 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.605 -2.304 -3.726 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.064 -2.575 -3.264 1.00 0.00 H new HETATM 353 N NH2 A 26 1.167 0.489 -4.769 1.00 0.00 N TER 356 NH2 A 26