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+ -102:sc= 0.113 (180deg=0) 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+ -142:sc= -0.145 (180deg=-1.02) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -151:sc= -0.108 (180deg=-0.851) 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= -0.0182 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 11.116 2.249 -4.779 1.00 0.00 N ATOM 2 CA CYS A 1 10.127 2.020 -3.688 1.00 0.00 C ATOM 3 C CYS A 1 9.052 3.104 -3.735 1.00 0.00 C ATOM 4 O CYS A 1 9.183 4.092 -4.430 1.00 0.00 O ATOM 5 CB CYS A 1 10.839 2.055 -2.334 1.00 0.00 C ATOM 6 SG CYS A 1 11.258 3.759 -1.887 1.00 0.00 S ATOM 0 H1 CYS A 1 10.926 1.592 -5.563 1.00 0.00 H new ATOM 0 H2 CYS A 1 11.036 3.228 -5.120 1.00 0.00 H new ATOM 0 H3 CYS A 1 12.077 2.087 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 1 9.659 1.045 -3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 1 10.199 1.618 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 1 11.745 1.450 -2.376 1.00 0.00 H new ATOM 13 N LYS A 2 7.984 2.926 -3.006 1.00 0.00 N ATOM 14 CA LYS A 2 6.907 3.948 -3.022 1.00 0.00 C ATOM 15 C LYS A 2 6.807 4.635 -1.660 1.00 0.00 C ATOM 16 O LYS A 2 7.334 4.166 -0.674 1.00 0.00 O ATOM 17 CB LYS A 2 5.575 3.278 -3.346 1.00 0.00 C ATOM 18 CG LYS A 2 5.538 2.914 -4.827 1.00 0.00 C ATOM 19 CD LYS A 2 5.319 4.179 -5.660 1.00 0.00 C ATOM 20 CE LYS A 2 5.781 3.931 -7.098 1.00 0.00 C ATOM 21 NZ LYS A 2 7.209 4.333 -7.237 1.00 0.00 N ATOM 0 H LYS A 2 7.814 2.120 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 2 7.142 4.694 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.448 2.383 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.750 3.948 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.472 2.432 -5.117 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.738 2.198 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.265 4.457 -5.648 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.873 5.012 -5.228 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.662 2.878 -7.353 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.163 4.499 -7.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.524 4.165 -8.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.309 5.343 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.793 3.772 -6.584 1.00 0.00 H new ATOM 35 N GLY A 3 6.124 5.746 -1.605 1.00 0.00 N ATOM 36 CA GLY A 3 5.978 6.471 -0.312 1.00 0.00 C ATOM 37 C GLY A 3 4.615 6.146 0.302 1.00 0.00 C ATOM 38 O GLY A 3 3.728 5.652 -0.365 1.00 0.00 O ATOM 0 H GLY A 3 5.660 6.183 -2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.776 6.181 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.070 7.545 -0.472 1.00 0.00 H new ATOM 42 N LYS A 4 4.440 6.413 1.567 1.00 0.00 N ATOM 43 CA LYS A 4 3.145 6.114 2.215 1.00 0.00 C ATOM 44 C LYS A 4 2.004 6.726 1.414 1.00 0.00 C ATOM 45 O LYS A 4 2.171 7.685 0.689 1.00 0.00 O ATOM 46 CB LYS A 4 3.146 6.698 3.620 1.00 0.00 C ATOM 47 CG LYS A 4 3.170 5.556 4.627 1.00 0.00 C ATOM 48 CD LYS A 4 3.122 6.120 6.048 1.00 0.00 C ATOM 49 CE LYS A 4 2.289 5.195 6.938 1.00 0.00 C ATOM 50 NZ LYS A 4 3.070 4.845 8.158 1.00 0.00 N ATOM 0 H LYS A 4 5.145 6.827 2.177 1.00 0.00 H new ATOM 0 HA LYS A 4 3.006 5.034 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.014 7.343 3.760 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.261 7.317 3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.321 4.893 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 4 4.072 4.959 4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.132 6.214 6.447 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.689 7.120 6.039 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.356 5.685 7.218 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.022 4.290 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.505 4.216 8.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.948 4.361 7.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.303 5.713 8.682 1.00 0.00 H new ATOM 64 N GLY A 5 0.840 6.165 1.551 1.00 0.00 N ATOM 65 CA GLY A 5 -0.347 6.689 0.812 1.00 0.00 C ATOM 66 C GLY A 5 -0.108 6.635 -0.701 1.00 0.00 C ATOM 67 O GLY A 5 -0.889 7.152 -1.475 1.00 0.00 O ATOM 0 H GLY A 5 0.654 5.359 2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.229 6.102 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.548 7.716 1.117 1.00 0.00 H new ATOM 71 N ALA A 6 0.959 6.019 -1.137 1.00 0.00 N ATOM 72 CA ALA A 6 1.233 5.938 -2.602 1.00 0.00 C ATOM 73 C ALA A 6 0.400 4.825 -3.245 1.00 0.00 C ATOM 74 O ALA A 6 0.697 4.371 -4.333 1.00 0.00 O ATOM 75 CB ALA A 6 2.719 5.658 -2.825 1.00 0.00 C ATOM 0 H ALA A 6 1.653 5.568 -0.541 1.00 0.00 H new ATOM 0 HA ALA A 6 0.961 6.887 -3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.922 5.598 -3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.310 6.463 -2.388 1.00 0.00 H new ATOM 0 HB3 ALA A 6 2.986 4.713 -2.352 1.00 0.00 H new ATOM 81 N LYS A 7 -0.636 4.384 -2.590 1.00 0.00 N ATOM 82 CA LYS A 7 -1.481 3.307 -3.155 1.00 0.00 C ATOM 83 C LYS A 7 -0.642 2.076 -3.476 1.00 0.00 C ATOM 84 O LYS A 7 0.543 2.155 -3.725 1.00 0.00 O ATOM 85 CB LYS A 7 -2.170 3.796 -4.420 1.00 0.00 C ATOM 86 CG LYS A 7 -3.663 3.567 -4.249 1.00 0.00 C ATOM 87 CD LYS A 7 -4.237 2.926 -5.514 1.00 0.00 C ATOM 88 CE LYS A 7 -5.142 3.933 -6.227 1.00 0.00 C ATOM 89 NZ LYS A 7 -6.262 4.319 -5.326 1.00 0.00 N ATOM 0 H LYS A 7 -0.933 4.730 -1.678 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.232 3.036 -2.413 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.961 4.853 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.797 3.257 -5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.845 2.923 -3.389 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.165 4.514 -4.050 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.429 2.614 -6.176 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.802 2.030 -5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.569 4.816 -6.511 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.534 3.498 -7.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.135 4.424 -5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.397 3.582 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.038 5.222 -4.861 1.00 0.00 H new ATOM 103 N CYS A 8 -1.261 0.932 -3.475 1.00 0.00 N ATOM 104 CA CYS A 8 -0.507 -0.316 -3.785 1.00 0.00 C ATOM 105 C CYS A 8 -1.509 -1.374 -4.277 1.00 0.00 C ATOM 106 O CYS A 8 -2.698 -1.130 -4.332 1.00 0.00 O ATOM 107 CB CYS A 8 0.260 -0.767 -2.510 1.00 0.00 C ATOM 108 SG CYS A 8 -0.164 -2.461 -2.000 1.00 0.00 S ATOM 0 H CYS A 8 -2.253 0.804 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 8 0.231 -0.160 -4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.332 -0.705 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.037 -0.079 -1.694 1.00 0.00 H new ATOM 113 N SER A 9 -1.049 -2.545 -4.628 1.00 0.00 N ATOM 114 CA SER A 9 -1.990 -3.597 -5.101 1.00 0.00 C ATOM 115 C SER A 9 -2.422 -4.437 -3.906 1.00 0.00 C ATOM 116 O SER A 9 -3.588 -4.728 -3.720 1.00 0.00 O ATOM 117 CB SER A 9 -1.296 -4.488 -6.133 1.00 0.00 C ATOM 118 OG SER A 9 -2.269 -5.280 -6.800 1.00 0.00 O ATOM 0 H SER A 9 -0.066 -2.816 -4.607 1.00 0.00 H new ATOM 0 HA SER A 9 -2.861 -3.133 -5.565 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.753 -3.875 -6.853 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.563 -5.129 -5.643 1.00 0.00 H new ATOM 0 HG SER A 9 -1.828 -5.851 -7.463 1.00 0.00 H new ATOM 124 N ARG A 10 -1.489 -4.812 -3.093 1.00 0.00 N ATOM 125 CA ARG A 10 -1.824 -5.620 -1.887 1.00 0.00 C ATOM 126 C ARG A 10 -0.540 -5.994 -1.141 1.00 0.00 C ATOM 127 O ARG A 10 -0.153 -5.344 -0.192 1.00 0.00 O ATOM 128 CB ARG A 10 -2.558 -6.893 -2.312 1.00 0.00 C ATOM 129 CG ARG A 10 -3.979 -6.878 -1.746 1.00 0.00 C ATOM 130 CD ARG A 10 -4.779 -8.032 -2.349 1.00 0.00 C ATOM 131 NE ARG A 10 -6.113 -7.533 -2.811 1.00 0.00 N ATOM 132 CZ ARG A 10 -6.876 -6.810 -2.032 1.00 0.00 C ATOM 133 NH1 ARG A 10 -6.585 -6.656 -0.767 1.00 0.00 N ATOM 134 NH2 ARG A 10 -7.971 -6.285 -2.509 1.00 0.00 N ATOM 0 H ARG A 10 -0.499 -4.595 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.465 -5.034 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.589 -6.961 -3.399 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.022 -7.771 -1.953 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.951 -6.969 -0.660 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.463 -5.928 -1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.233 -8.468 -3.186 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.911 -8.821 -1.609 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.433 -7.761 -3.752 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.755 -7.102 -0.377 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.188 -6.090 -0.170 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.228 -6.439 -3.484 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.570 -5.720 -1.907 1.00 0.00 H new ATOM 148 N LEU A 11 0.119 -7.039 -1.560 1.00 0.00 N ATOM 149 CA LEU A 11 1.372 -7.451 -0.866 1.00 0.00 C ATOM 150 C LEU A 11 2.566 -7.276 -1.807 1.00 0.00 C ATOM 151 O LEU A 11 3.586 -7.918 -1.654 1.00 0.00 O ATOM 152 CB LEU A 11 1.262 -8.918 -0.451 1.00 0.00 C ATOM 153 CG LEU A 11 0.605 -9.009 0.927 1.00 0.00 C ATOM 154 CD1 LEU A 11 -0.876 -9.357 0.766 1.00 0.00 C ATOM 155 CD2 LEU A 11 1.297 -10.099 1.748 1.00 0.00 C ATOM 0 H LEU A 11 -0.154 -7.624 -2.350 1.00 0.00 H new ATOM 0 HA LEU A 11 1.517 -6.830 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.674 -9.471 -1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.251 -9.375 -0.425 1.00 0.00 H new ATOM 0 HG LEU A 11 0.699 -8.051 1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.343 -9.422 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.370 -8.582 0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.971 -10.315 0.255 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.830 -10.166 2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.202 -11.056 1.235 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.352 -9.853 1.864 1.00 0.00 H new ATOM 167 N MET A 12 2.454 -6.412 -2.778 1.00 0.00 N ATOM 168 CA MET A 12 3.589 -6.202 -3.720 1.00 0.00 C ATOM 169 C MET A 12 4.804 -5.696 -2.941 1.00 0.00 C ATOM 170 O MET A 12 5.921 -5.733 -3.420 1.00 0.00 O ATOM 171 CB MET A 12 3.193 -5.171 -4.779 1.00 0.00 C ATOM 172 CG MET A 12 2.390 -5.856 -5.886 1.00 0.00 C ATOM 173 SD MET A 12 3.406 -7.131 -6.673 1.00 0.00 S ATOM 174 CE MET A 12 4.532 -6.016 -7.550 1.00 0.00 C ATOM 0 H MET A 12 1.627 -5.843 -2.960 1.00 0.00 H new ATOM 0 HA MET A 12 3.836 -7.144 -4.210 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.601 -4.377 -4.324 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.084 -4.704 -5.198 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.486 -6.302 -5.471 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.072 -5.122 -6.626 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.890 -6.501 -8.458 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.005 -5.099 -7.812 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.380 -5.776 -6.908 1.00 0.00 H new ATOM 184 N TYR A 13 4.596 -5.224 -1.743 1.00 0.00 N ATOM 185 CA TYR A 13 5.737 -4.716 -0.931 1.00 0.00 C ATOM 186 C TYR A 13 6.443 -3.587 -1.688 1.00 0.00 C ATOM 187 O TYR A 13 7.611 -3.678 -2.009 1.00 0.00 O ATOM 188 CB TYR A 13 6.727 -5.854 -0.675 1.00 0.00 C ATOM 189 CG TYR A 13 6.171 -6.774 0.383 1.00 0.00 C ATOM 190 CD1 TYR A 13 5.771 -6.256 1.620 1.00 0.00 C ATOM 191 CD2 TYR A 13 6.055 -8.144 0.127 1.00 0.00 C ATOM 192 CE1 TYR A 13 5.256 -7.109 2.602 1.00 0.00 C ATOM 193 CE2 TYR A 13 5.539 -8.998 1.108 1.00 0.00 C ATOM 194 CZ TYR A 13 5.139 -8.481 2.346 1.00 0.00 C ATOM 195 OH TYR A 13 4.630 -9.322 3.314 1.00 0.00 O ATOM 0 H TYR A 13 3.683 -5.168 -1.291 1.00 0.00 H new ATOM 0 HA TYR A 13 5.364 -4.337 0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.907 -6.408 -1.596 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.687 -5.450 -0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.860 -5.198 1.817 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.364 -8.543 -0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.949 -6.710 3.557 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.449 -10.056 0.910 1.00 0.00 H new ATOM 0 HH TYR A 13 4.616 -10.241 2.974 1.00 0.00 H new ATOM 205 N ASP A 14 5.744 -2.521 -1.973 1.00 0.00 N ATOM 206 CA ASP A 14 6.379 -1.389 -2.706 1.00 0.00 C ATOM 207 C ASP A 14 6.611 -0.225 -1.741 1.00 0.00 C ATOM 208 O ASP A 14 7.494 0.586 -1.936 1.00 0.00 O ATOM 209 CB ASP A 14 5.460 -0.934 -3.841 1.00 0.00 C ATOM 210 CG ASP A 14 5.371 -2.036 -4.900 1.00 0.00 C ATOM 211 OD1 ASP A 14 5.557 -3.188 -4.543 1.00 0.00 O ATOM 212 OD2 ASP A 14 5.120 -1.709 -6.048 1.00 0.00 O ATOM 0 H ASP A 14 4.763 -2.386 -1.730 1.00 0.00 H new ATOM 0 HA ASP A 14 7.333 -1.715 -3.121 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.467 -0.709 -3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.843 -0.016 -4.287 1.00 0.00 H new ATOM 217 N CYS A 15 5.830 -0.137 -0.699 1.00 0.00 N ATOM 218 CA CYS A 15 6.018 0.976 0.273 1.00 0.00 C ATOM 219 C CYS A 15 7.445 0.973 0.777 1.00 0.00 C ATOM 220 O CYS A 15 7.937 0.010 1.329 1.00 0.00 O ATOM 221 CB CYS A 15 5.062 0.824 1.456 1.00 0.00 C ATOM 222 SG CYS A 15 3.419 0.351 0.859 1.00 0.00 S ATOM 0 H CYS A 15 5.073 -0.785 -0.480 1.00 0.00 H new ATOM 0 HA CYS A 15 5.806 1.918 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.440 0.069 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.002 1.761 2.010 1.00 0.00 H new ATOM 227 N CYS A 16 8.102 2.065 0.579 1.00 0.00 N ATOM 228 CA CYS A 16 9.504 2.197 1.019 1.00 0.00 C ATOM 229 C CYS A 16 9.617 1.850 2.506 1.00 0.00 C ATOM 230 O CYS A 16 10.528 1.163 2.925 1.00 0.00 O ATOM 231 CB CYS A 16 9.934 3.637 0.790 1.00 0.00 C ATOM 232 SG CYS A 16 11.602 3.648 0.098 1.00 0.00 S ATOM 0 H CYS A 16 7.719 2.892 0.120 1.00 0.00 H new ATOM 0 HA CYS A 16 10.144 1.517 0.456 1.00 0.00 H new ATOM 0 HB2 CYS A 16 9.241 4.134 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.912 4.191 1.729 1.00 0.00 H new ATOM 237 N THR A 17 8.702 2.321 3.308 1.00 0.00 N ATOM 238 CA THR A 17 8.762 2.018 4.765 1.00 0.00 C ATOM 239 C THR A 17 7.351 1.740 5.288 1.00 0.00 C ATOM 240 O THR A 17 6.664 2.628 5.752 1.00 0.00 O ATOM 241 CB THR A 17 9.356 3.215 5.509 1.00 0.00 C ATOM 242 OG1 THR A 17 9.372 2.943 6.904 1.00 0.00 O ATOM 243 CG2 THR A 17 8.507 4.457 5.239 1.00 0.00 C ATOM 0 H THR A 17 7.916 2.902 3.017 1.00 0.00 H new ATOM 0 HA THR A 17 9.388 1.141 4.929 1.00 0.00 H new ATOM 0 HB THR A 17 10.374 3.391 5.161 1.00 0.00 H new ATOM 0 HG1 THR A 17 9.754 3.708 7.382 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.931 5.310 5.769 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.496 4.664 4.169 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.488 4.284 5.586 1.00 0.00 H new ATOM 251 N GLY A 18 6.917 0.513 5.218 1.00 0.00 N ATOM 252 CA GLY A 18 5.552 0.177 5.714 1.00 0.00 C ATOM 253 C GLY A 18 4.901 -0.837 4.770 1.00 0.00 C ATOM 254 O GLY A 18 5.564 -1.485 3.985 1.00 0.00 O ATOM 0 H GLY A 18 7.447 -0.272 4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.611 -0.234 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.943 1.079 5.772 1.00 0.00 H new ATOM 258 N SER A 19 3.605 -0.980 4.842 1.00 0.00 N ATOM 259 CA SER A 19 2.911 -1.950 3.951 1.00 0.00 C ATOM 260 C SER A 19 1.692 -1.276 3.319 1.00 0.00 C ATOM 261 O SER A 19 1.551 -0.070 3.353 1.00 0.00 O ATOM 262 CB SER A 19 2.455 -3.158 4.769 1.00 0.00 C ATOM 263 OG SER A 19 1.249 -2.836 5.448 1.00 0.00 O ATOM 0 H SER A 19 2.998 -0.466 5.480 1.00 0.00 H new ATOM 0 HA SER A 19 3.595 -2.278 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.300 -4.017 4.116 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.226 -3.438 5.486 1.00 0.00 H new ATOM 0 HG SER A 19 0.952 -3.609 5.972 1.00 0.00 H new ATOM 269 N CYS A 20 0.806 -2.045 2.743 1.00 0.00 N ATOM 270 CA CYS A 20 -0.401 -1.441 2.114 1.00 0.00 C ATOM 271 C CYS A 20 -1.543 -1.396 3.129 1.00 0.00 C ATOM 272 O CYS A 20 -1.791 -2.348 3.843 1.00 0.00 O ATOM 273 CB CYS A 20 -0.841 -2.292 0.922 1.00 0.00 C ATOM 274 SG CYS A 20 0.579 -2.649 -0.135 1.00 0.00 S ATOM 0 H CYS A 20 0.867 -3.061 2.682 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.158 -0.432 1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.287 -3.222 1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.607 -1.766 0.352 1.00 0.00 H new ATOM 279 N ARG A 21 -2.252 -0.305 3.189 1.00 0.00 N ATOM 280 CA ARG A 21 -3.388 -0.205 4.141 1.00 0.00 C ATOM 281 C ARG A 21 -4.645 0.178 3.368 1.00 0.00 C ATOM 282 O ARG A 21 -4.804 1.298 2.925 1.00 0.00 O ATOM 283 CB ARG A 21 -3.095 0.862 5.188 1.00 0.00 C ATOM 284 CG ARG A 21 -2.104 0.310 6.213 1.00 0.00 C ATOM 285 CD ARG A 21 -1.406 1.469 6.925 1.00 0.00 C ATOM 286 NE ARG A 21 -0.883 2.431 5.915 1.00 0.00 N ATOM 287 CZ ARG A 21 -0.522 3.632 6.277 1.00 0.00 C ATOM 288 NH1 ARG A 21 -0.623 3.999 7.527 1.00 0.00 N ATOM 289 NH2 ARG A 21 -0.060 4.469 5.390 1.00 0.00 N ATOM 0 H ARG A 21 -2.092 0.524 2.617 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.532 -1.163 4.640 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.684 1.752 4.711 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.018 1.164 5.684 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.625 -0.315 6.938 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.367 -0.323 5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.104 1.972 7.594 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.589 1.092 7.541 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.807 2.150 4.937 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.985 3.346 8.223 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.340 4.938 7.807 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.019 4.185 4.414 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.222 5.408 5.673 1.00 0.00 H new ATOM 303 N SER A 22 -5.531 -0.750 3.199 1.00 0.00 N ATOM 304 CA SER A 22 -6.783 -0.463 2.447 1.00 0.00 C ATOM 305 C SER A 22 -6.437 -0.141 0.990 1.00 0.00 C ATOM 306 O SER A 22 -7.261 0.343 0.239 1.00 0.00 O ATOM 307 CB SER A 22 -7.494 0.733 3.080 1.00 0.00 C ATOM 308 OG SER A 22 -8.898 0.523 3.031 1.00 0.00 O ATOM 0 H SER A 22 -5.446 -1.704 3.550 1.00 0.00 H new ATOM 0 HA SER A 22 -7.438 -1.333 2.482 1.00 0.00 H new ATOM 0 HB2 SER A 22 -7.169 0.859 4.113 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.233 1.649 2.550 1.00 0.00 H new ATOM 0 HG SER A 22 -9.357 1.287 3.437 1.00 0.00 H new ATOM 314 N GLY A 23 -5.222 -0.403 0.587 1.00 0.00 N ATOM 315 CA GLY A 23 -4.819 -0.110 -0.818 1.00 0.00 C ATOM 316 C GLY A 23 -3.794 1.026 -0.824 1.00 0.00 C ATOM 317 O GLY A 23 -3.101 1.247 -1.797 1.00 0.00 O ATOM 0 H GLY A 23 -4.491 -0.808 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.394 -1.001 -1.280 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.692 0.169 -1.408 1.00 0.00 H new ATOM 321 N LYS A 24 -3.699 1.744 0.260 1.00 0.00 N ATOM 322 CA LYS A 24 -2.725 2.872 0.338 1.00 0.00 C ATOM 323 C LYS A 24 -1.425 2.376 0.971 1.00 0.00 C ATOM 324 O LYS A 24 -1.431 1.527 1.838 1.00 0.00 O ATOM 325 CB LYS A 24 -3.317 3.993 1.194 1.00 0.00 C ATOM 326 CG LYS A 24 -4.590 4.523 0.531 1.00 0.00 C ATOM 327 CD LYS A 24 -5.610 4.893 1.610 1.00 0.00 C ATOM 328 CE LYS A 24 -5.808 6.409 1.626 1.00 0.00 C ATOM 329 NZ LYS A 24 -7.260 6.722 1.505 1.00 0.00 N ATOM 0 H LYS A 24 -4.257 1.598 1.101 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.519 3.250 -0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.542 3.621 2.194 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.592 4.799 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.359 5.395 -0.080 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.007 3.768 -0.136 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.559 4.394 1.415 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -5.264 4.550 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.410 6.829 2.550 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.257 6.867 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.395 7.753 1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.625 6.334 0.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.774 6.297 2.303 1.00 0.00 H new ATOM 343 N CYS A 25 -0.307 2.899 0.547 1.00 0.00 N ATOM 344 CA CYS A 25 0.988 2.451 1.129 1.00 0.00 C ATOM 345 C CYS A 25 1.088 2.930 2.579 1.00 0.00 C ATOM 346 O CYS A 25 0.225 3.633 3.064 1.00 0.00 O ATOM 347 CB CYS A 25 2.144 3.040 0.319 1.00 0.00 C ATOM 348 SG CYS A 25 2.993 1.711 -0.572 1.00 0.00 S ATOM 0 H CYS A 25 -0.235 3.615 -0.176 1.00 0.00 H new ATOM 0 HA CYS A 25 1.041 1.363 1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.768 3.782 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.842 3.553 0.981 1.00 0.00 H new