USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 hydrogens (0 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+ -131:sc= 0.181 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.0209 (180deg=-0.33) 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= -0.16 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 -52:sc= 0.0769 USER MOD Single : A 24 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.145) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 15.250 27.881 -3.409 1.00 0.00 N ATOM 2 CA CYS A 1 15.492 26.791 -4.394 1.00 0.00 C ATOM 3 C CYS A 1 14.279 26.651 -5.329 1.00 0.00 C ATOM 4 O CYS A 1 13.416 27.508 -5.338 1.00 0.00 O ATOM 5 CB CYS A 1 15.750 25.484 -3.623 1.00 0.00 C ATOM 6 SG CYS A 1 14.492 24.868 -2.476 1.00 0.00 S ATOM 0 H1 CYS A 1 16.074 28.515 -3.384 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.406 28.421 -3.689 1.00 0.00 H new ATOM 0 H3 CYS A 1 15.101 27.470 -2.466 1.00 0.00 H new ATOM 0 HA CYS A 1 16.362 27.022 -5.009 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.934 24.701 -4.358 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.673 25.614 -3.058 1.00 0.00 H new ATOM 13 N LYS A 2 14.249 25.582 -6.088 1.00 0.00 N ATOM 14 CA LYS A 2 13.119 25.341 -7.041 1.00 0.00 C ATOM 15 C LYS A 2 12.423 23.998 -6.803 1.00 0.00 C ATOM 16 O LYS A 2 13.036 23.011 -6.442 1.00 0.00 O ATOM 17 CB LYS A 2 13.668 25.394 -8.481 1.00 0.00 C ATOM 18 CG LYS A 2 13.725 26.859 -8.959 1.00 0.00 C ATOM 19 CD LYS A 2 12.312 27.381 -9.331 1.00 0.00 C ATOM 20 CE LYS A 2 12.349 28.063 -10.713 1.00 0.00 C ATOM 21 NZ LYS A 2 13.337 29.182 -10.710 1.00 0.00 N ATOM 0 H LYS A 2 14.967 24.858 -6.088 1.00 0.00 H new ATOM 0 HA LYS A 2 12.372 26.118 -6.879 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.663 24.950 -8.518 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.032 24.809 -9.145 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.152 27.484 -8.175 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.384 26.937 -9.824 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.601 26.554 -9.343 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.966 28.088 -8.577 1.00 0.00 H new ATOM 0 HE2 LYS A 2 12.616 27.335 -11.479 1.00 0.00 H new ATOM 0 HE3 LYS A 2 11.359 28.443 -10.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.076 29.878 -11.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 13.339 29.641 -9.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 14.286 28.808 -10.914 1.00 0.00 H new ATOM 35 N GLY A 3 11.135 24.030 -7.030 1.00 0.00 N ATOM 36 CA GLY A 3 10.267 22.825 -6.857 1.00 0.00 C ATOM 37 C GLY A 3 10.412 21.856 -8.035 1.00 0.00 C ATOM 38 O GLY A 3 10.959 22.204 -9.064 1.00 0.00 O ATOM 0 H GLY A 3 10.635 24.864 -7.337 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.531 22.315 -5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.226 23.135 -6.765 1.00 0.00 H new ATOM 42 N LYS A 4 9.909 20.663 -7.839 1.00 0.00 N ATOM 43 CA LYS A 4 9.979 19.614 -8.902 1.00 0.00 C ATOM 44 C LYS A 4 9.156 19.999 -10.142 1.00 0.00 C ATOM 45 O LYS A 4 7.989 20.323 -10.039 1.00 0.00 O ATOM 46 CB LYS A 4 9.456 18.285 -8.327 1.00 0.00 C ATOM 47 CG LYS A 4 10.430 17.776 -7.243 1.00 0.00 C ATOM 48 CD LYS A 4 9.885 16.466 -6.643 1.00 0.00 C ATOM 49 CE LYS A 4 10.773 16.038 -5.464 1.00 0.00 C ATOM 50 NZ LYS A 4 10.274 14.758 -4.890 1.00 0.00 N ATOM 0 H LYS A 4 9.448 20.368 -6.978 1.00 0.00 H new ATOM 0 HA LYS A 4 11.018 19.514 -9.215 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.463 18.426 -7.901 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.360 17.545 -9.122 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.417 17.609 -7.674 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.547 18.527 -6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.858 16.606 -6.307 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.868 15.684 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.804 15.919 -5.799 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.774 16.814 -4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.880 14.475 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.298 14.885 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.295 14.018 -5.621 1.00 0.00 H new ATOM 64 N GLY A 5 9.808 19.949 -11.276 1.00 0.00 N ATOM 65 CA GLY A 5 9.161 20.289 -12.579 1.00 0.00 C ATOM 66 C GLY A 5 9.290 21.784 -12.882 1.00 0.00 C ATOM 67 O GLY A 5 8.695 22.272 -13.824 1.00 0.00 O ATOM 0 H GLY A 5 10.789 19.679 -11.354 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.622 19.711 -13.380 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.108 20.010 -12.550 1.00 0.00 H new ATOM 71 N ALA A 6 10.066 22.465 -12.074 1.00 0.00 N ATOM 72 CA ALA A 6 10.269 23.932 -12.265 1.00 0.00 C ATOM 73 C ALA A 6 11.445 24.197 -13.207 1.00 0.00 C ATOM 74 O ALA A 6 12.269 23.333 -13.441 1.00 0.00 O ATOM 75 CB ALA A 6 10.539 24.575 -10.906 1.00 0.00 C ATOM 0 H ALA A 6 10.571 22.062 -11.284 1.00 0.00 H new ATOM 0 HA ALA A 6 9.372 24.362 -12.710 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.689 25.647 -11.034 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.688 24.404 -10.247 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.433 24.134 -10.466 1.00 0.00 H new ATOM 81 N LYS A 7 11.472 25.402 -13.712 1.00 0.00 N ATOM 82 CA LYS A 7 12.548 25.836 -14.652 1.00 0.00 C ATOM 83 C LYS A 7 13.913 25.821 -13.945 1.00 0.00 C ATOM 84 O LYS A 7 14.328 26.794 -13.344 1.00 0.00 O ATOM 85 CB LYS A 7 12.212 27.258 -15.157 1.00 0.00 C ATOM 86 CG LYS A 7 10.943 27.222 -16.056 1.00 0.00 C ATOM 87 CD LYS A 7 11.240 27.867 -17.433 1.00 0.00 C ATOM 88 CE LYS A 7 11.262 29.401 -17.300 1.00 0.00 C ATOM 89 NZ LYS A 7 11.668 30.016 -18.595 1.00 0.00 N ATOM 0 H LYS A 7 10.777 26.120 -13.507 1.00 0.00 H new ATOM 0 HA LYS A 7 12.603 25.150 -15.497 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.048 27.924 -14.310 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.054 27.661 -15.720 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.615 26.191 -16.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.127 27.754 -15.566 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.199 27.512 -17.811 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.482 27.567 -18.156 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.276 29.764 -17.008 1.00 0.00 H new ATOM 0 HE3 LYS A 7 11.956 29.697 -16.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.681 31.051 -18.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.617 29.681 -18.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.990 29.746 -19.335 1.00 0.00 H new ATOM 103 N CYS A 8 14.563 24.691 -14.046 1.00 0.00 N ATOM 104 CA CYS A 8 15.904 24.502 -13.418 1.00 0.00 C ATOM 105 C CYS A 8 17.036 24.920 -14.359 1.00 0.00 C ATOM 106 O CYS A 8 16.809 25.482 -15.414 1.00 0.00 O ATOM 107 CB CYS A 8 16.065 23.037 -13.054 1.00 0.00 C ATOM 108 SG CYS A 8 16.707 21.894 -14.300 1.00 0.00 S ATOM 0 H CYS A 8 14.213 23.875 -14.548 1.00 0.00 H new ATOM 0 HA CYS A 8 15.963 25.132 -12.531 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.723 22.983 -12.187 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.090 22.667 -12.738 1.00 0.00 H new ATOM 113 N SER A 9 18.232 24.621 -13.921 1.00 0.00 N ATOM 114 CA SER A 9 19.460 24.950 -14.710 1.00 0.00 C ATOM 115 C SER A 9 20.628 24.085 -14.233 1.00 0.00 C ATOM 116 O SER A 9 20.928 24.018 -13.054 1.00 0.00 O ATOM 117 CB SER A 9 19.878 26.432 -14.546 1.00 0.00 C ATOM 118 OG SER A 9 18.914 27.065 -13.714 1.00 0.00 O ATOM 0 H SER A 9 18.414 24.154 -13.033 1.00 0.00 H new ATOM 0 HA SER A 9 19.224 24.760 -15.757 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.871 26.502 -14.102 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.927 26.925 -15.517 1.00 0.00 H new ATOM 0 HG SER A 9 19.155 28.007 -13.592 1.00 0.00 H new ATOM 124 N ARG A 10 21.253 23.456 -15.190 1.00 0.00 N ATOM 125 CA ARG A 10 22.419 22.561 -14.900 1.00 0.00 C ATOM 126 C ARG A 10 23.660 23.382 -14.536 1.00 0.00 C ATOM 127 O ARG A 10 24.636 22.845 -14.050 1.00 0.00 O ATOM 128 CB ARG A 10 22.719 21.698 -16.138 1.00 0.00 C ATOM 129 CG ARG A 10 21.493 20.817 -16.455 1.00 0.00 C ATOM 130 CD ARG A 10 21.907 19.647 -17.367 1.00 0.00 C ATOM 131 NE ARG A 10 22.369 20.205 -18.676 1.00 0.00 N ATOM 132 CZ ARG A 10 23.022 19.470 -19.544 1.00 0.00 C ATOM 133 NH1 ARG A 10 23.287 18.216 -19.291 1.00 0.00 N ATOM 134 NH2 ARG A 10 23.396 20.028 -20.663 1.00 0.00 N ATOM 0 H ARG A 10 21.004 23.523 -16.177 1.00 0.00 H new ATOM 0 HA ARG A 10 22.166 21.923 -14.053 1.00 0.00 H new ATOM 0 HB2 ARG A 10 22.954 22.335 -16.991 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.593 21.073 -15.956 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.062 20.433 -15.530 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.722 21.414 -16.943 1.00 0.00 H new ATOM 0 HD2 ARG A 10 22.703 19.067 -16.901 1.00 0.00 H new ATOM 0 HD3 ARG A 10 21.066 18.970 -17.519 1.00 0.00 H new ATOM 0 HE ARG A 10 22.171 21.181 -18.899 1.00 0.00 H new ATOM 0 HH11 ARG A 10 22.985 17.799 -18.411 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.796 17.654 -19.974 1.00 0.00 H new ATOM 0 HH21 ARG A 10 23.179 21.008 -20.842 1.00 0.00 H new ATOM 0 HH22 ARG A 10 23.906 19.484 -21.359 1.00 0.00 H new ATOM 148 N LEU A 11 23.578 24.664 -14.787 1.00 0.00 N ATOM 149 CA LEU A 11 24.719 25.576 -14.477 1.00 0.00 C ATOM 150 C LEU A 11 24.571 26.159 -13.065 1.00 0.00 C ATOM 151 O LEU A 11 25.509 26.740 -12.555 1.00 0.00 O ATOM 152 CB LEU A 11 24.753 26.709 -15.534 1.00 0.00 C ATOM 153 CG LEU A 11 23.424 27.529 -15.534 1.00 0.00 C ATOM 154 CD1 LEU A 11 23.682 28.944 -14.972 1.00 0.00 C ATOM 155 CD2 LEU A 11 22.882 27.647 -16.976 1.00 0.00 C ATOM 0 H LEU A 11 22.763 25.121 -15.196 1.00 0.00 H new ATOM 0 HA LEU A 11 25.655 25.018 -14.511 1.00 0.00 H new ATOM 0 HB2 LEU A 11 25.592 27.374 -15.330 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.918 26.281 -16.523 1.00 0.00 H new ATOM 0 HG LEU A 11 22.692 27.016 -14.910 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.751 29.512 -14.974 1.00 0.00 H new ATOM 0 HD12 LEU A 11 24.058 28.867 -13.952 1.00 0.00 H new ATOM 0 HD13 LEU A 11 24.419 29.453 -15.593 1.00 0.00 H new ATOM 0 HD21 LEU A 11 21.955 28.220 -16.970 1.00 0.00 H new ATOM 0 HD22 LEU A 11 23.618 28.153 -17.601 1.00 0.00 H new ATOM 0 HD23 LEU A 11 22.691 26.651 -17.375 1.00 0.00 H new ATOM 167 N MET A 12 23.410 25.992 -12.469 1.00 0.00 N ATOM 168 CA MET A 12 23.194 26.535 -11.087 1.00 0.00 C ATOM 169 C MET A 12 22.069 25.817 -10.314 1.00 0.00 C ATOM 170 O MET A 12 21.316 26.445 -9.598 1.00 0.00 O ATOM 171 CB MET A 12 22.899 28.063 -11.218 1.00 0.00 C ATOM 172 CG MET A 12 21.603 28.333 -12.008 1.00 0.00 C ATOM 173 SD MET A 12 20.957 30.023 -11.959 1.00 0.00 S ATOM 174 CE MET A 12 20.170 29.979 -10.329 1.00 0.00 C ATOM 0 H MET A 12 22.610 25.508 -12.876 1.00 0.00 H new ATOM 0 HA MET A 12 24.096 26.359 -10.500 1.00 0.00 H new ATOM 0 HB2 MET A 12 22.817 28.503 -10.224 1.00 0.00 H new ATOM 0 HB3 MET A 12 23.736 28.553 -11.715 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.778 28.066 -13.050 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.830 27.662 -11.633 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.711 30.946 -10.120 1.00 0.00 H new ATOM 0 HE2 MET A 12 19.404 29.204 -10.316 1.00 0.00 H new ATOM 0 HE3 MET A 12 20.920 29.761 -9.569 1.00 0.00 H new ATOM 184 N TYR A 13 22.022 24.520 -10.510 1.00 0.00 N ATOM 185 CA TYR A 13 21.041 23.561 -9.889 1.00 0.00 C ATOM 186 C TYR A 13 20.090 24.163 -8.843 1.00 0.00 C ATOM 187 O TYR A 13 20.105 23.837 -7.671 1.00 0.00 O ATOM 188 CB TYR A 13 21.855 22.406 -9.263 1.00 0.00 C ATOM 189 CG TYR A 13 22.613 21.674 -10.380 1.00 0.00 C ATOM 190 CD1 TYR A 13 21.970 20.726 -11.153 1.00 0.00 C ATOM 191 CD2 TYR A 13 23.942 21.953 -10.629 1.00 0.00 C ATOM 192 CE1 TYR A 13 22.643 20.070 -12.160 1.00 0.00 C ATOM 193 CE2 TYR A 13 24.615 21.295 -11.636 1.00 0.00 C ATOM 194 CZ TYR A 13 23.971 20.350 -12.408 1.00 0.00 C ATOM 195 OH TYR A 13 24.642 19.694 -13.420 1.00 0.00 O ATOM 0 H TYR A 13 22.682 24.049 -11.129 1.00 0.00 H new ATOM 0 HA TYR A 13 20.378 23.228 -10.687 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.555 22.795 -8.524 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.192 21.716 -8.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 20.931 20.498 -10.966 1.00 0.00 H new ATOM 0 HD2 TYR A 13 24.457 22.691 -10.032 1.00 0.00 H new ATOM 0 HE1 TYR A 13 22.129 19.333 -12.758 1.00 0.00 H new ATOM 0 HE2 TYR A 13 25.655 21.521 -11.822 1.00 0.00 H new ATOM 0 HH TYR A 13 25.568 20.012 -13.458 1.00 0.00 H new ATOM 205 N ASP A 14 19.289 25.050 -9.361 1.00 0.00 N ATOM 206 CA ASP A 14 18.269 25.777 -8.547 1.00 0.00 C ATOM 207 C ASP A 14 17.369 24.820 -7.761 1.00 0.00 C ATOM 208 O ASP A 14 16.924 25.148 -6.679 1.00 0.00 O ATOM 209 CB ASP A 14 17.413 26.635 -9.469 1.00 0.00 C ATOM 210 CG ASP A 14 16.935 27.930 -8.768 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.508 27.835 -7.627 1.00 0.00 O ATOM 212 OD2 ASP A 14 17.022 28.955 -9.424 1.00 0.00 O ATOM 0 H ASP A 14 19.298 25.311 -10.347 1.00 0.00 H new ATOM 0 HA ASP A 14 18.799 26.399 -7.825 1.00 0.00 H new ATOM 0 HB2 ASP A 14 17.985 26.894 -10.360 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.548 26.061 -9.801 1.00 0.00 H new ATOM 217 N CYS A 15 17.139 23.666 -8.335 1.00 0.00 N ATOM 218 CA CYS A 15 16.275 22.639 -7.680 1.00 0.00 C ATOM 219 C CYS A 15 16.725 22.334 -6.248 1.00 0.00 C ATOM 220 O CYS A 15 17.900 22.160 -5.983 1.00 0.00 O ATOM 221 CB CYS A 15 16.314 21.375 -8.522 1.00 0.00 C ATOM 222 SG CYS A 15 16.030 21.581 -10.295 1.00 0.00 S ATOM 0 H CYS A 15 17.518 23.389 -9.241 1.00 0.00 H new ATOM 0 HA CYS A 15 15.259 23.028 -7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.287 20.903 -8.384 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.566 20.683 -8.134 1.00 0.00 H new ATOM 227 N CYS A 16 15.749 22.281 -5.379 1.00 0.00 N ATOM 228 CA CYS A 16 15.987 22.001 -3.935 1.00 0.00 C ATOM 229 C CYS A 16 16.739 20.692 -3.716 1.00 0.00 C ATOM 230 O CYS A 16 17.674 20.633 -2.941 1.00 0.00 O ATOM 231 CB CYS A 16 14.622 21.967 -3.253 1.00 0.00 C ATOM 232 SG CYS A 16 13.569 23.413 -3.530 1.00 0.00 S ATOM 0 H CYS A 16 14.768 22.425 -5.620 1.00 0.00 H new ATOM 0 HA CYS A 16 16.619 22.780 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.088 21.081 -3.595 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.775 21.853 -2.180 1.00 0.00 H new ATOM 237 N THR A 17 16.292 19.689 -4.421 1.00 0.00 N ATOM 238 CA THR A 17 16.925 18.334 -4.317 1.00 0.00 C ATOM 239 C THR A 17 17.729 18.002 -5.582 1.00 0.00 C ATOM 240 O THR A 17 17.766 16.867 -6.020 1.00 0.00 O ATOM 241 CB THR A 17 15.790 17.292 -4.079 1.00 0.00 C ATOM 242 OG1 THR A 17 14.973 17.864 -3.065 1.00 0.00 O ATOM 243 CG2 THR A 17 16.322 16.001 -3.420 1.00 0.00 C ATOM 0 H THR A 17 15.509 19.746 -5.072 1.00 0.00 H new ATOM 0 HA THR A 17 17.629 18.312 -3.485 1.00 0.00 H new ATOM 0 HB THR A 17 15.310 17.066 -5.031 1.00 0.00 H new ATOM 0 HG1 THR A 17 14.230 17.258 -2.863 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.499 15.302 -3.272 1.00 0.00 H new ATOM 0 HG22 THR A 17 17.073 15.546 -4.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.771 16.243 -2.456 1.00 0.00 H new ATOM 251 N GLY A 18 18.352 19.025 -6.118 1.00 0.00 N ATOM 252 CA GLY A 18 19.192 18.905 -7.361 1.00 0.00 C ATOM 253 C GLY A 18 18.592 17.931 -8.388 1.00 0.00 C ATOM 254 O GLY A 18 19.288 17.128 -8.979 1.00 0.00 O ATOM 0 H GLY A 18 18.313 19.970 -5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.300 19.888 -7.818 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.192 18.569 -7.088 1.00 0.00 H new ATOM 258 N SER A 19 17.300 18.051 -8.552 1.00 0.00 N ATOM 259 CA SER A 19 16.529 17.188 -9.501 1.00 0.00 C ATOM 260 C SER A 19 16.636 17.629 -10.970 1.00 0.00 C ATOM 261 O SER A 19 16.281 16.878 -11.858 1.00 0.00 O ATOM 262 CB SER A 19 15.066 17.216 -9.056 1.00 0.00 C ATOM 263 OG SER A 19 14.794 15.909 -8.573 1.00 0.00 O ATOM 0 H SER A 19 16.729 18.733 -8.052 1.00 0.00 H new ATOM 0 HA SER A 19 16.952 16.184 -9.466 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.906 17.963 -8.279 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.408 17.473 -9.886 1.00 0.00 H new ATOM 0 HG SER A 19 13.864 15.860 -8.268 1.00 0.00 H new ATOM 269 N CYS A 20 17.120 18.830 -11.154 1.00 0.00 N ATOM 270 CA CYS A 20 17.306 19.455 -12.503 1.00 0.00 C ATOM 271 C CYS A 20 17.477 18.484 -13.676 1.00 0.00 C ATOM 272 O CYS A 20 18.458 17.770 -13.771 1.00 0.00 O ATOM 273 CB CYS A 20 18.522 20.388 -12.444 1.00 0.00 C ATOM 274 SG CYS A 20 18.634 21.634 -13.750 1.00 0.00 S ATOM 0 H CYS A 20 17.409 19.434 -10.384 1.00 0.00 H new ATOM 0 HA CYS A 20 16.375 19.983 -12.710 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.515 20.900 -11.482 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.424 19.777 -12.474 1.00 0.00 H new ATOM 279 N ARG A 21 16.486 18.512 -14.527 1.00 0.00 N ATOM 280 CA ARG A 21 16.462 17.643 -15.737 1.00 0.00 C ATOM 281 C ARG A 21 16.620 18.552 -16.962 1.00 0.00 C ATOM 282 O ARG A 21 15.718 18.742 -17.757 1.00 0.00 O ATOM 283 CB ARG A 21 15.113 16.864 -15.757 1.00 0.00 C ATOM 284 CG ARG A 21 15.252 15.532 -16.538 1.00 0.00 C ATOM 285 CD ARG A 21 14.667 14.371 -15.698 1.00 0.00 C ATOM 286 NE ARG A 21 14.318 13.241 -16.617 1.00 0.00 N ATOM 287 CZ ARG A 21 15.233 12.440 -17.106 1.00 0.00 C ATOM 288 NH1 ARG A 21 16.494 12.611 -16.802 1.00 0.00 N ATOM 289 NH2 ARG A 21 14.848 11.476 -17.897 1.00 0.00 N ATOM 0 H ARG A 21 15.671 19.118 -14.430 1.00 0.00 H new ATOM 0 HA ARG A 21 17.270 16.912 -15.738 1.00 0.00 H new ATOM 0 HB2 ARG A 21 14.792 16.659 -14.736 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.340 17.480 -16.216 1.00 0.00 H new ATOM 0 HG2 ARG A 21 14.730 15.603 -17.492 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.301 15.339 -16.762 1.00 0.00 H new ATOM 0 HD2 ARG A 21 15.391 14.042 -14.953 1.00 0.00 H new ATOM 0 HD3 ARG A 21 13.782 14.705 -15.157 1.00 0.00 H new ATOM 0 HE ARG A 21 13.341 13.091 -16.869 1.00 0.00 H new ATOM 0 HH11 ARG A 21 16.770 13.371 -16.181 1.00 0.00 H new ATOM 0 HH12 ARG A 21 17.201 11.984 -17.186 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.859 11.363 -18.119 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.536 10.836 -18.294 1.00 0.00 H new ATOM 303 N SER A 22 17.808 19.100 -17.026 1.00 0.00 N ATOM 304 CA SER A 22 18.229 20.023 -18.130 1.00 0.00 C ATOM 305 C SER A 22 17.226 21.152 -18.390 1.00 0.00 C ATOM 306 O SER A 22 17.112 21.652 -19.493 1.00 0.00 O ATOM 307 CB SER A 22 18.437 19.173 -19.408 1.00 0.00 C ATOM 308 OG SER A 22 19.375 19.919 -20.172 1.00 0.00 O ATOM 0 H SER A 22 18.534 18.939 -16.328 1.00 0.00 H new ATOM 0 HA SER A 22 19.154 20.517 -17.832 1.00 0.00 H new ATOM 0 HB2 SER A 22 18.818 18.180 -19.169 1.00 0.00 H new ATOM 0 HB3 SER A 22 17.502 19.034 -19.951 1.00 0.00 H new ATOM 0 HG SER A 22 19.060 20.842 -20.266 1.00 0.00 H new ATOM 314 N GLY A 23 16.533 21.512 -17.342 1.00 0.00 N ATOM 315 CA GLY A 23 15.515 22.603 -17.438 1.00 0.00 C ATOM 316 C GLY A 23 14.243 22.322 -16.634 1.00 0.00 C ATOM 317 O GLY A 23 13.488 23.239 -16.386 1.00 0.00 O ATOM 0 H GLY A 23 16.628 21.095 -16.416 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.958 23.535 -17.088 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.249 22.750 -18.485 1.00 0.00 H new ATOM 321 N LYS A 24 14.027 21.086 -16.253 1.00 0.00 N ATOM 322 CA LYS A 24 12.796 20.744 -15.457 1.00 0.00 C ATOM 323 C LYS A 24 13.256 19.960 -14.228 1.00 0.00 C ATOM 324 O LYS A 24 13.782 18.881 -14.385 1.00 0.00 O ATOM 325 CB LYS A 24 11.849 19.881 -16.325 1.00 0.00 C ATOM 326 CG LYS A 24 11.083 20.780 -17.332 1.00 0.00 C ATOM 327 CD LYS A 24 9.560 20.660 -17.093 1.00 0.00 C ATOM 328 CE LYS A 24 8.821 21.672 -17.986 1.00 0.00 C ATOM 329 NZ LYS A 24 8.996 23.050 -17.449 1.00 0.00 N ATOM 0 H LYS A 24 14.644 20.299 -16.455 1.00 0.00 H new ATOM 0 HA LYS A 24 12.257 21.641 -15.153 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.423 19.126 -16.863 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.142 19.350 -15.688 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.397 21.818 -17.218 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.324 20.484 -18.353 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.224 19.648 -17.317 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.329 20.847 -16.044 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.205 21.619 -19.005 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.761 21.423 -18.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.303 23.686 -17.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.850 23.042 -16.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.958 23.385 -17.660 1.00 0.00 H new ATOM 343 N CYS A 25 13.058 20.490 -13.045 1.00 0.00 N ATOM 344 CA CYS A 25 13.502 19.759 -11.817 1.00 0.00 C ATOM 345 C CYS A 25 12.885 18.351 -11.650 1.00 0.00 C ATOM 346 O CYS A 25 11.885 18.146 -10.995 1.00 0.00 O ATOM 347 CB CYS A 25 13.167 20.659 -10.622 1.00 0.00 C ATOM 348 SG CYS A 25 14.111 22.192 -10.458 1.00 0.00 S ATOM 0 H CYS A 25 12.611 21.391 -12.877 1.00 0.00 H new ATOM 0 HA CYS A 25 14.572 19.566 -11.895 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.109 20.917 -10.678 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.305 20.077 -9.711 1.00 0.00 H new