USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=11 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 Set 1.1: A 4 LYS NZ :NH3+ -153:sc= 1.22 (180deg=-0.841!) USER MOD Set 1.2: A 19 SER OG : rot 130:sc= 0.666 USER MOD Single : A 1 CYS N :NH3+ -143:sc= 0.258 (180deg=0.00793) USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 1.26 (180deg=1.19) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= -0.0289 (180deg=-0.416) USER MOD Single : A 9 SER OG : rot 62:sc= 0.973 USER MOD Single : A 12 MET CE :methyl 144:sc= -0.575 (180deg=-1.73!) 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 22 SER OG : rot -48:sc= 0.18 USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= -1.01 (180deg=-1.93) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.859 27.742 -3.047 1.00 0.00 N ATOM 2 CA CYS A 1 15.214 26.718 -4.069 1.00 0.00 C ATOM 3 C CYS A 1 14.077 26.590 -5.100 1.00 0.00 C ATOM 4 O CYS A 1 13.114 27.331 -5.038 1.00 0.00 O ATOM 5 CB CYS A 1 15.457 25.373 -3.363 1.00 0.00 C ATOM 6 SG CYS A 1 14.188 24.732 -2.240 1.00 0.00 S ATOM 0 H1 CYS A 1 15.711 28.273 -2.777 1.00 0.00 H new ATOM 0 H2 CYS A 1 14.154 28.397 -3.442 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.463 27.272 -2.208 1.00 0.00 H new ATOM 0 HA CYS A 1 16.120 27.017 -4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.624 24.621 -4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.384 25.461 -2.797 1.00 0.00 H new ATOM 13 N LYS A 2 14.217 25.659 -6.014 1.00 0.00 N ATOM 14 CA LYS A 2 13.175 25.446 -7.070 1.00 0.00 C ATOM 15 C LYS A 2 12.382 24.154 -6.825 1.00 0.00 C ATOM 16 O LYS A 2 12.924 23.145 -6.420 1.00 0.00 O ATOM 17 CB LYS A 2 13.874 25.387 -8.453 1.00 0.00 C ATOM 18 CG LYS A 2 13.954 26.809 -9.068 1.00 0.00 C ATOM 19 CD LYS A 2 12.759 27.043 -10.012 1.00 0.00 C ATOM 20 CE LYS A 2 12.760 28.502 -10.503 1.00 0.00 C ATOM 21 NZ LYS A 2 13.883 28.727 -11.455 1.00 0.00 N ATOM 0 H LYS A 2 15.018 25.030 -6.074 1.00 0.00 H new ATOM 0 HA LYS A 2 12.467 26.275 -7.039 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.876 24.971 -8.346 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.323 24.724 -9.120 1.00 0.00 H new ATOM 0 HG2 LYS A 2 13.954 27.557 -8.276 1.00 0.00 H new ATOM 0 HG3 LYS A 2 14.889 26.925 -9.616 1.00 0.00 H new ATOM 0 HD2 LYS A 2 12.817 26.364 -10.862 1.00 0.00 H new ATOM 0 HD3 LYS A 2 11.826 26.825 -9.493 1.00 0.00 H new ATOM 0 HE2 LYS A 2 11.811 28.730 -10.989 1.00 0.00 H new ATOM 0 HE3 LYS A 2 12.853 29.179 -9.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 13.851 29.706 -11.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.788 28.562 -10.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.795 28.071 -12.257 1.00 0.00 H new ATOM 35 N GLY A 3 11.104 24.246 -7.090 1.00 0.00 N ATOM 36 CA GLY A 3 10.173 23.087 -6.911 1.00 0.00 C ATOM 37 C GLY A 3 10.410 22.002 -7.967 1.00 0.00 C ATOM 38 O GLY A 3 11.010 22.256 -8.996 1.00 0.00 O ATOM 0 H GLY A 3 10.655 25.096 -7.431 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.308 22.662 -5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.142 23.435 -6.972 1.00 0.00 H new ATOM 42 N LYS A 4 9.926 20.819 -7.679 1.00 0.00 N ATOM 43 CA LYS A 4 10.093 19.677 -8.630 1.00 0.00 C ATOM 44 C LYS A 4 9.224 19.868 -9.882 1.00 0.00 C ATOM 45 O LYS A 4 8.010 19.817 -9.823 1.00 0.00 O ATOM 46 CB LYS A 4 9.704 18.359 -7.915 1.00 0.00 C ATOM 47 CG LYS A 4 10.798 17.947 -6.893 1.00 0.00 C ATOM 48 CD LYS A 4 12.073 17.412 -7.609 1.00 0.00 C ATOM 49 CE LYS A 4 11.857 15.961 -8.106 1.00 0.00 C ATOM 50 NZ LYS A 4 12.325 15.818 -9.515 1.00 0.00 N ATOM 0 H LYS A 4 9.420 20.595 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 4 11.135 19.635 -8.947 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.750 18.485 -7.403 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.569 17.566 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.060 18.804 -6.273 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.405 17.180 -6.226 1.00 0.00 H new ATOM 0 HD2 LYS A 4 12.320 18.057 -8.452 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.921 17.444 -6.924 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.398 15.266 -7.464 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.801 15.700 -8.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.796 15.053 -9.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 12.166 16.710 -10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.340 15.591 -9.522 1.00 0.00 H new ATOM 64 N GLY A 5 9.906 20.085 -10.975 1.00 0.00 N ATOM 65 CA GLY A 5 9.256 20.297 -12.303 1.00 0.00 C ATOM 66 C GLY A 5 9.317 21.779 -12.679 1.00 0.00 C ATOM 67 O GLY A 5 8.614 22.220 -13.566 1.00 0.00 O ATOM 0 H GLY A 5 10.925 20.125 -11.002 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.758 19.698 -13.063 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.219 19.964 -12.268 1.00 0.00 H new ATOM 71 N ALA A 6 10.166 22.496 -11.982 1.00 0.00 N ATOM 72 CA ALA A 6 10.338 23.957 -12.232 1.00 0.00 C ATOM 73 C ALA A 6 11.516 24.200 -13.180 1.00 0.00 C ATOM 74 O ALA A 6 12.340 23.331 -13.391 1.00 0.00 O ATOM 75 CB ALA A 6 10.580 24.649 -10.888 1.00 0.00 C ATOM 0 H ALA A 6 10.755 22.121 -11.239 1.00 0.00 H new ATOM 0 HA ALA A 6 9.443 24.363 -12.702 1.00 0.00 H new ATOM 0 HB1 ALA A 6 10.709 25.720 -11.048 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.726 24.480 -10.233 1.00 0.00 H new ATOM 0 HB3 ALA A 6 11.478 24.241 -10.425 1.00 0.00 H new ATOM 81 N LYS A 7 11.556 25.389 -13.724 1.00 0.00 N ATOM 82 CA LYS A 7 12.650 25.761 -14.669 1.00 0.00 C ATOM 83 C LYS A 7 14.009 25.786 -13.955 1.00 0.00 C ATOM 84 O LYS A 7 14.310 26.704 -13.218 1.00 0.00 O ATOM 85 CB LYS A 7 12.340 27.150 -15.266 1.00 0.00 C ATOM 86 CG LYS A 7 11.232 27.013 -16.331 1.00 0.00 C ATOM 87 CD LYS A 7 11.221 28.273 -17.223 1.00 0.00 C ATOM 88 CE LYS A 7 10.202 28.093 -18.363 1.00 0.00 C ATOM 89 NZ LYS A 7 10.635 26.995 -19.274 1.00 0.00 N ATOM 0 H LYS A 7 10.871 26.125 -13.552 1.00 0.00 H new ATOM 0 HA LYS A 7 12.704 25.016 -15.463 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.021 27.834 -14.479 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.239 27.575 -15.713 1.00 0.00 H new ATOM 0 HG2 LYS A 7 11.404 26.125 -16.939 1.00 0.00 H new ATOM 0 HG3 LYS A 7 10.263 26.886 -15.849 1.00 0.00 H new ATOM 0 HD2 LYS A 7 10.964 29.149 -16.628 1.00 0.00 H new ATOM 0 HD3 LYS A 7 12.215 28.447 -17.635 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.219 27.866 -17.949 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.105 29.023 -18.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.157 27.096 -20.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.664 27.045 -19.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.386 26.077 -18.854 1.00 0.00 H new ATOM 103 N CYS A 8 14.785 24.761 -14.204 1.00 0.00 N ATOM 104 CA CYS A 8 16.141 24.642 -13.583 1.00 0.00 C ATOM 105 C CYS A 8 17.230 25.025 -14.603 1.00 0.00 C ATOM 106 O CYS A 8 16.945 25.672 -15.591 1.00 0.00 O ATOM 107 CB CYS A 8 16.321 23.202 -13.118 1.00 0.00 C ATOM 108 SG CYS A 8 16.963 21.976 -14.281 1.00 0.00 S ATOM 0 H CYS A 8 14.532 23.989 -14.821 1.00 0.00 H new ATOM 0 HA CYS A 8 16.230 25.320 -12.734 1.00 0.00 H new ATOM 0 HB2 CYS A 8 16.987 23.216 -12.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.352 22.846 -12.767 1.00 0.00 H new ATOM 113 N SER A 9 18.446 24.616 -14.330 1.00 0.00 N ATOM 114 CA SER A 9 19.592 24.922 -15.245 1.00 0.00 C ATOM 115 C SER A 9 20.746 23.955 -14.967 1.00 0.00 C ATOM 116 O SER A 9 21.019 23.621 -13.829 1.00 0.00 O ATOM 117 CB SER A 9 20.109 26.381 -15.038 1.00 0.00 C ATOM 118 OG SER A 9 19.424 26.910 -13.911 1.00 0.00 O ATOM 0 H SER A 9 18.696 24.076 -13.501 1.00 0.00 H new ATOM 0 HA SER A 9 19.238 24.813 -16.270 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.186 26.388 -14.872 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.919 26.987 -15.924 1.00 0.00 H new ATOM 0 HG SER A 9 19.638 26.376 -13.118 1.00 0.00 H new ATOM 124 N ARG A 10 21.391 23.535 -16.027 1.00 0.00 N ATOM 125 CA ARG A 10 22.542 22.585 -15.894 1.00 0.00 C ATOM 126 C ARG A 10 23.682 23.257 -15.117 1.00 0.00 C ATOM 127 O ARG A 10 24.464 22.601 -14.457 1.00 0.00 O ATOM 128 CB ARG A 10 23.058 22.185 -17.291 1.00 0.00 C ATOM 129 CG ARG A 10 22.004 21.319 -18.007 1.00 0.00 C ATOM 130 CD ARG A 10 22.650 20.536 -19.170 1.00 0.00 C ATOM 131 NE ARG A 10 22.341 21.247 -20.450 1.00 0.00 N ATOM 132 CZ ARG A 10 22.641 20.722 -21.611 1.00 0.00 C ATOM 133 NH1 ARG A 10 23.224 19.554 -21.679 1.00 0.00 N ATOM 134 NH2 ARG A 10 22.340 21.394 -22.688 1.00 0.00 N ATOM 0 H ARG A 10 21.170 23.810 -16.984 1.00 0.00 H new ATOM 0 HA ARG A 10 22.204 21.697 -15.360 1.00 0.00 H new ATOM 0 HB2 ARG A 10 23.270 23.077 -17.880 1.00 0.00 H new ATOM 0 HB3 ARG A 10 23.994 21.634 -17.199 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.553 20.624 -17.299 1.00 0.00 H new ATOM 0 HG3 ARG A 10 21.202 21.952 -18.387 1.00 0.00 H new ATOM 0 HD2 ARG A 10 23.728 20.466 -19.027 1.00 0.00 H new ATOM 0 HD3 ARG A 10 22.265 19.517 -19.200 1.00 0.00 H new ATOM 0 HE ARG A 10 21.887 22.160 -20.417 1.00 0.00 H new ATOM 0 HH11 ARG A 10 23.448 19.045 -20.824 1.00 0.00 H new ATOM 0 HH12 ARG A 10 23.455 19.151 -22.587 1.00 0.00 H new ATOM 0 HH21 ARG A 10 21.883 22.303 -22.611 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.561 21.011 -23.607 1.00 0.00 H new ATOM 148 N LEU A 11 23.721 24.559 -15.236 1.00 0.00 N ATOM 149 CA LEU A 11 24.763 25.387 -14.552 1.00 0.00 C ATOM 150 C LEU A 11 24.239 25.934 -13.224 1.00 0.00 C ATOM 151 O LEU A 11 24.989 26.502 -12.454 1.00 0.00 O ATOM 152 CB LEU A 11 25.164 26.553 -15.499 1.00 0.00 C ATOM 153 CG LEU A 11 26.701 26.576 -15.720 1.00 0.00 C ATOM 154 CD1 LEU A 11 27.032 27.551 -16.870 1.00 0.00 C ATOM 155 CD2 LEU A 11 27.414 27.052 -14.434 1.00 0.00 C ATOM 0 H LEU A 11 23.057 25.097 -15.793 1.00 0.00 H new ATOM 0 HA LEU A 11 25.634 24.769 -14.332 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.655 26.442 -16.457 1.00 0.00 H new ATOM 0 HB3 LEU A 11 24.838 27.502 -15.074 1.00 0.00 H new ATOM 0 HG LEU A 11 27.042 25.571 -15.969 1.00 0.00 H new ATOM 0 HD11 LEU A 11 28.110 27.572 -17.030 1.00 0.00 H new ATOM 0 HD12 LEU A 11 26.536 27.220 -17.782 1.00 0.00 H new ATOM 0 HD13 LEU A 11 26.684 28.551 -16.611 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.491 27.065 -14.599 1.00 0.00 H new ATOM 0 HD22 LEU A 11 27.074 28.056 -14.180 1.00 0.00 H new ATOM 0 HD23 LEU A 11 27.180 26.371 -13.615 1.00 0.00 H new ATOM 167 N MET A 12 22.963 25.745 -12.999 1.00 0.00 N ATOM 168 CA MET A 12 22.330 26.231 -11.747 1.00 0.00 C ATOM 169 C MET A 12 21.255 25.238 -11.304 1.00 0.00 C ATOM 170 O MET A 12 20.110 25.313 -11.705 1.00 0.00 O ATOM 171 CB MET A 12 21.720 27.640 -12.013 1.00 0.00 C ATOM 172 CG MET A 12 22.569 28.728 -11.331 1.00 0.00 C ATOM 173 SD MET A 12 22.268 29.049 -9.573 1.00 0.00 S ATOM 174 CE MET A 12 23.471 27.898 -8.858 1.00 0.00 C ATOM 0 H MET A 12 22.330 25.268 -13.641 1.00 0.00 H new ATOM 0 HA MET A 12 23.067 26.311 -10.948 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.672 27.826 -13.086 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.698 27.678 -11.637 1.00 0.00 H new ATOM 0 HG2 MET A 12 23.618 28.458 -11.448 1.00 0.00 H new ATOM 0 HG3 MET A 12 22.418 29.661 -11.873 1.00 0.00 H new ATOM 0 HE1 MET A 12 23.903 28.336 -7.958 1.00 0.00 H new ATOM 0 HE2 MET A 12 22.973 26.963 -8.603 1.00 0.00 H new ATOM 0 HE3 MET A 12 24.262 27.702 -9.582 1.00 0.00 H new ATOM 184 N TYR A 13 21.705 24.321 -10.486 1.00 0.00 N ATOM 185 CA TYR A 13 20.820 23.253 -9.916 1.00 0.00 C ATOM 186 C TYR A 13 20.055 23.863 -8.720 1.00 0.00 C ATOM 187 O TYR A 13 20.153 23.414 -7.593 1.00 0.00 O ATOM 188 CB TYR A 13 21.706 22.058 -9.457 1.00 0.00 C ATOM 189 CG TYR A 13 21.884 21.025 -10.582 1.00 0.00 C ATOM 190 CD1 TYR A 13 22.450 21.363 -11.798 1.00 0.00 C ATOM 191 CD2 TYR A 13 21.470 19.720 -10.380 1.00 0.00 C ATOM 192 CE1 TYR A 13 22.597 20.410 -12.786 1.00 0.00 C ATOM 193 CE2 TYR A 13 21.618 18.771 -11.369 1.00 0.00 C ATOM 194 CZ TYR A 13 22.183 19.110 -12.579 1.00 0.00 C ATOM 195 OH TYR A 13 22.329 18.161 -13.571 1.00 0.00 O ATOM 0 H TYR A 13 22.676 24.265 -10.180 1.00 0.00 H new ATOM 0 HA TYR A 13 20.107 22.889 -10.655 1.00 0.00 H new ATOM 0 HB2 TYR A 13 22.682 22.427 -9.142 1.00 0.00 H new ATOM 0 HB3 TYR A 13 21.252 21.579 -8.590 1.00 0.00 H new ATOM 0 HD1 TYR A 13 22.778 22.377 -11.975 1.00 0.00 H new ATOM 0 HD2 TYR A 13 21.025 19.442 -9.436 1.00 0.00 H new ATOM 0 HE1 TYR A 13 23.041 20.685 -13.731 1.00 0.00 H new ATOM 0 HE2 TYR A 13 21.290 17.757 -11.194 1.00 0.00 H new ATOM 0 HH TYR A 13 21.985 17.300 -13.253 1.00 0.00 H new ATOM 205 N ASP A 14 19.301 24.889 -9.026 1.00 0.00 N ATOM 206 CA ASP A 14 18.487 25.613 -8.004 1.00 0.00 C ATOM 207 C ASP A 14 17.485 24.699 -7.292 1.00 0.00 C ATOM 208 O ASP A 14 17.071 24.992 -6.187 1.00 0.00 O ATOM 209 CB ASP A 14 17.757 26.734 -8.696 1.00 0.00 C ATOM 210 CG ASP A 14 17.302 27.796 -7.675 1.00 0.00 C ATOM 211 OD1 ASP A 14 16.225 27.609 -7.131 1.00 0.00 O ATOM 212 OD2 ASP A 14 18.060 28.734 -7.497 1.00 0.00 O ATOM 0 H ASP A 14 19.214 25.265 -9.970 1.00 0.00 H new ATOM 0 HA ASP A 14 19.159 25.995 -7.236 1.00 0.00 H new ATOM 0 HB2 ASP A 14 18.407 27.193 -9.441 1.00 0.00 H new ATOM 0 HB3 ASP A 14 16.892 26.338 -9.228 1.00 0.00 H new ATOM 217 N CYS A 15 17.136 23.624 -7.956 1.00 0.00 N ATOM 218 CA CYS A 15 16.168 22.639 -7.394 1.00 0.00 C ATOM 219 C CYS A 15 16.512 22.268 -5.952 1.00 0.00 C ATOM 220 O CYS A 15 17.656 22.023 -5.623 1.00 0.00 O ATOM 221 CB CYS A 15 16.184 21.393 -8.273 1.00 0.00 C ATOM 222 SG CYS A 15 16.191 21.643 -10.064 1.00 0.00 S ATOM 0 H CYS A 15 17.490 23.386 -8.882 1.00 0.00 H new ATOM 0 HA CYS A 15 15.175 23.087 -7.383 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.064 20.806 -8.011 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.312 20.790 -8.020 1.00 0.00 H new ATOM 227 N CYS A 16 15.483 22.248 -5.146 1.00 0.00 N ATOM 228 CA CYS A 16 15.616 21.911 -3.700 1.00 0.00 C ATOM 229 C CYS A 16 16.351 20.587 -3.488 1.00 0.00 C ATOM 230 O CYS A 16 17.182 20.468 -2.610 1.00 0.00 O ATOM 231 CB CYS A 16 14.209 21.858 -3.129 1.00 0.00 C ATOM 232 SG CYS A 16 13.215 23.355 -3.351 1.00 0.00 S ATOM 0 H CYS A 16 14.529 22.458 -5.440 1.00 0.00 H new ATOM 0 HA CYS A 16 16.214 22.666 -3.190 1.00 0.00 H new ATOM 0 HB2 CYS A 16 13.681 21.022 -3.589 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.277 21.644 -2.062 1.00 0.00 H new ATOM 237 N THR A 17 15.999 19.644 -4.320 1.00 0.00 N ATOM 238 CA THR A 17 16.617 18.280 -4.256 1.00 0.00 C ATOM 239 C THR A 17 17.510 18.005 -5.479 1.00 0.00 C ATOM 240 O THR A 17 17.562 16.896 -5.975 1.00 0.00 O ATOM 241 CB THR A 17 15.462 17.239 -4.158 1.00 0.00 C ATOM 242 OG1 THR A 17 14.593 17.742 -3.151 1.00 0.00 O ATOM 243 CG2 THR A 17 15.948 15.897 -3.571 1.00 0.00 C ATOM 0 H THR A 17 15.299 19.759 -5.053 1.00 0.00 H new ATOM 0 HA THR A 17 17.264 18.209 -3.382 1.00 0.00 H new ATOM 0 HB THR A 17 15.032 17.092 -5.149 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.835 17.131 -3.037 1.00 0.00 H new ATOM 0 HG21 THR A 17 15.113 15.199 -3.519 1.00 0.00 H new ATOM 0 HG22 THR A 17 16.729 15.482 -4.209 1.00 0.00 H new ATOM 0 HG23 THR A 17 16.346 16.061 -2.570 1.00 0.00 H new ATOM 251 N GLY A 18 18.188 19.045 -5.913 1.00 0.00 N ATOM 252 CA GLY A 18 19.120 18.991 -7.099 1.00 0.00 C ATOM 253 C GLY A 18 18.631 18.032 -8.197 1.00 0.00 C ATOM 254 O GLY A 18 19.395 17.291 -8.784 1.00 0.00 O ATOM 0 H GLY A 18 18.133 19.966 -5.478 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.226 19.992 -7.518 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.109 18.679 -6.764 1.00 0.00 H new ATOM 258 N SER A 19 17.348 18.105 -8.424 1.00 0.00 N ATOM 259 CA SER A 19 16.652 17.259 -9.440 1.00 0.00 C ATOM 260 C SER A 19 16.783 17.740 -10.893 1.00 0.00 C ATOM 261 O SER A 19 16.447 17.011 -11.806 1.00 0.00 O ATOM 262 CB SER A 19 15.187 17.216 -9.041 1.00 0.00 C ATOM 263 OG SER A 19 14.968 15.898 -8.560 1.00 0.00 O ATOM 0 H SER A 19 16.727 18.743 -7.926 1.00 0.00 H new ATOM 0 HA SER A 19 17.128 16.279 -9.436 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.967 17.957 -8.272 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.541 17.437 -9.891 1.00 0.00 H new ATOM 0 HG SER A 19 14.522 15.938 -7.688 1.00 0.00 H new ATOM 269 N CYS A 20 17.259 18.948 -11.038 1.00 0.00 N ATOM 270 CA CYS A 20 17.465 19.605 -12.368 1.00 0.00 C ATOM 271 C CYS A 20 17.709 18.655 -13.545 1.00 0.00 C ATOM 272 O CYS A 20 18.642 17.876 -13.547 1.00 0.00 O ATOM 273 CB CYS A 20 18.648 20.569 -12.267 1.00 0.00 C ATOM 274 SG CYS A 20 18.864 21.703 -13.658 1.00 0.00 S ATOM 0 H CYS A 20 17.527 19.536 -10.249 1.00 0.00 H new ATOM 0 HA CYS A 20 16.525 20.111 -12.588 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.535 21.158 -11.357 1.00 0.00 H new ATOM 0 HB3 CYS A 20 19.560 19.983 -12.156 1.00 0.00 H new ATOM 279 N ARG A 21 16.832 18.779 -14.506 1.00 0.00 N ATOM 280 CA ARG A 21 16.888 17.950 -15.741 1.00 0.00 C ATOM 281 C ARG A 21 17.049 18.902 -16.930 1.00 0.00 C ATOM 282 O ARG A 21 16.181 19.042 -17.771 1.00 0.00 O ATOM 283 CB ARG A 21 15.583 17.130 -15.844 1.00 0.00 C ATOM 284 CG ARG A 21 15.739 15.982 -16.868 1.00 0.00 C ATOM 285 CD ARG A 21 14.448 15.134 -16.894 1.00 0.00 C ATOM 286 NE ARG A 21 13.270 16.053 -17.006 1.00 0.00 N ATOM 287 CZ ARG A 21 12.051 15.655 -16.742 1.00 0.00 C ATOM 288 NH1 ARG A 21 11.814 14.424 -16.373 1.00 0.00 N ATOM 289 NH2 ARG A 21 11.090 16.528 -16.861 1.00 0.00 N ATOM 0 H ARG A 21 16.057 19.442 -14.482 1.00 0.00 H new ATOM 0 HA ARG A 21 17.725 17.252 -15.727 1.00 0.00 H new ATOM 0 HB2 ARG A 21 15.327 16.720 -14.867 1.00 0.00 H new ATOM 0 HB3 ARG A 21 14.761 17.781 -16.142 1.00 0.00 H new ATOM 0 HG2 ARG A 21 15.939 16.389 -17.859 1.00 0.00 H new ATOM 0 HG3 ARG A 21 16.592 15.357 -16.602 1.00 0.00 H new ATOM 0 HD2 ARG A 21 14.468 14.442 -17.736 1.00 0.00 H new ATOM 0 HD3 ARG A 21 14.373 14.533 -15.988 1.00 0.00 H new ATOM 0 HE ARG A 21 13.422 17.019 -17.297 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.584 13.760 -16.288 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.859 14.127 -16.170 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.301 17.483 -17.151 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.127 16.256 -16.664 1.00 0.00 H new ATOM 303 N SER A 22 18.190 19.544 -16.914 1.00 0.00 N ATOM 304 CA SER A 22 18.582 20.523 -17.980 1.00 0.00 C ATOM 305 C SER A 22 17.500 21.568 -18.275 1.00 0.00 C ATOM 306 O SER A 22 17.408 22.094 -19.368 1.00 0.00 O ATOM 307 CB SER A 22 18.926 19.713 -19.259 1.00 0.00 C ATOM 308 OG SER A 22 19.640 20.609 -20.100 1.00 0.00 O ATOM 0 H SER A 22 18.890 19.427 -16.182 1.00 0.00 H new ATOM 0 HA SER A 22 19.442 21.092 -17.628 1.00 0.00 H new ATOM 0 HB2 SER A 22 19.529 18.838 -19.018 1.00 0.00 H new ATOM 0 HB3 SER A 22 18.022 19.352 -19.749 1.00 0.00 H new ATOM 0 HG SER A 22 19.157 21.460 -20.157 1.00 0.00 H new ATOM 314 N GLY A 23 16.717 21.828 -17.264 1.00 0.00 N ATOM 315 CA GLY A 23 15.610 22.826 -17.388 1.00 0.00 C ATOM 316 C GLY A 23 14.340 22.384 -16.662 1.00 0.00 C ATOM 317 O GLY A 23 13.426 23.174 -16.535 1.00 0.00 O ATOM 0 H GLY A 23 16.796 21.388 -16.347 1.00 0.00 H new ATOM 0 HA2 GLY A 23 15.941 23.783 -16.985 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.385 22.985 -18.443 1.00 0.00 H new ATOM 321 N LYS A 24 14.299 21.154 -16.214 1.00 0.00 N ATOM 322 CA LYS A 24 13.080 20.663 -15.487 1.00 0.00 C ATOM 323 C LYS A 24 13.542 19.985 -14.194 1.00 0.00 C ATOM 324 O LYS A 24 14.179 18.955 -14.251 1.00 0.00 O ATOM 325 CB LYS A 24 12.331 19.661 -16.398 1.00 0.00 C ATOM 326 CG LYS A 24 11.437 20.436 -17.407 1.00 0.00 C ATOM 327 CD LYS A 24 10.019 19.816 -17.480 1.00 0.00 C ATOM 328 CE LYS A 24 9.227 20.113 -16.184 1.00 0.00 C ATOM 329 NZ LYS A 24 9.149 18.891 -15.336 1.00 0.00 N ATOM 0 H LYS A 24 15.049 20.470 -16.317 1.00 0.00 H new ATOM 0 HA LYS A 24 12.404 21.482 -15.242 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.046 19.038 -16.935 1.00 0.00 H new ATOM 0 HB3 LYS A 24 11.718 18.993 -15.793 1.00 0.00 H new ATOM 0 HG2 LYS A 24 11.366 21.482 -17.107 1.00 0.00 H new ATOM 0 HG3 LYS A 24 11.897 20.418 -18.395 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.484 20.219 -18.340 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.094 18.739 -17.628 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.710 20.918 -15.630 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.223 20.456 -16.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.383 18.999 -14.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.958 18.064 -15.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.052 18.756 -14.838 1.00 0.00 H new ATOM 343 N CYS A 25 13.219 20.557 -13.060 1.00 0.00 N ATOM 344 CA CYS A 25 13.651 19.938 -11.771 1.00 0.00 C ATOM 345 C CYS A 25 12.991 18.563 -11.539 1.00 0.00 C ATOM 346 O CYS A 25 11.968 18.426 -10.902 1.00 0.00 O ATOM 347 CB CYS A 25 13.305 20.940 -10.656 1.00 0.00 C ATOM 348 SG CYS A 25 14.362 22.396 -10.469 1.00 0.00 S ATOM 0 H CYS A 25 12.680 21.418 -12.972 1.00 0.00 H new ATOM 0 HA CYS A 25 14.723 19.740 -11.785 1.00 0.00 H new ATOM 0 HB2 CYS A 25 12.285 21.286 -10.822 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.308 20.401 -9.709 1.00 0.00 H new HETATM 353 N NH2 A 26 13.559 17.505 -12.050 1.00 0.00 N TER 356 NH2 A 26