USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 hydrogens (23 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 NoAdj-H: A 6 HYP H : A 6 HYP N : A 5 THR C :(H bumps) USER MOD NoAdj-H: A 7 HYP H : A 7 HYP N : A 6 HYP C :(H bumps) USER MOD NoAdj-H: A 17 HYP H : A 17 HYP N : A 16 LYS C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ -156:sc= -0.659 (180deg=-1.69) USER MOD Single : A 5 THR OG1 : rot -170:sc= -0.507 USER MOD Single : A 6 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 7 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -2.07 (180deg=-2.96!) USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -2.05! (180deg=-2.79!) USER MOD Single : A 14 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -3.52! C(o=-3.5!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.156 -1.327 -0.039 1.00 2.84 N ATOM 2 CA ARG A 1 -0.106 -0.134 -0.923 1.00 1.10 C ATOM 3 C ARG A 1 1.130 -0.203 -1.814 1.00 0.83 C ATOM 4 O ARG A 1 2.244 -0.070 -1.348 1.00 1.21 O ATOM 5 CB ARG A 1 -0.027 1.144 -0.077 1.00 1.64 C ATOM 6 CG ARG A 1 -1.429 1.746 0.068 1.00 0.79 C ATOM 7 CD ARG A 1 -2.338 0.755 0.800 1.00 3.08 C ATOM 8 NE ARG A 1 -1.646 0.280 2.031 1.00 3.72 N ATOM 9 CZ ARG A 1 -2.206 0.484 3.189 1.00 4.93 C ATOM 10 NH1 ARG A 1 -2.423 1.713 3.573 1.00 5.06 N ATOM 11 NH2 ARG A 1 -2.527 -0.545 3.923 1.00 6.47 N ATOM 0 H1 ARG A 1 -1.138 -1.500 0.255 1.00 2.84 H new ATOM 0 H2 ARG A 1 0.202 -2.156 -0.554 1.00 2.84 H new ATOM 0 H3 ARG A 1 0.433 -1.161 0.802 1.00 2.84 H new ATOM 0 HA ARG A 1 -1.008 -0.117 -1.535 1.00 1.10 H new ATOM 0 HB2 ARG A 1 0.387 0.918 0.906 1.00 1.64 H new ATOM 0 HB3 ARG A 1 0.643 1.864 -0.547 1.00 1.64 H new ATOM 0 HG2 ARG A 1 -1.378 2.685 0.620 1.00 0.79 H new ATOM 0 HG3 ARG A 1 -1.841 1.976 -0.915 1.00 0.79 H new ATOM 0 HD2 ARG A 1 -3.283 1.232 1.060 1.00 3.08 H new ATOM 0 HD3 ARG A 1 -2.574 -0.089 0.152 1.00 3.08 H new ATOM 0 HE ARG A 1 -0.747 -0.198 1.968 1.00 3.72 H new ATOM 0 HH11 ARG A 1 -2.155 2.491 2.970 1.00 5.06 H new ATOM 0 HH12 ARG A 1 -2.860 1.895 4.476 1.00 5.06 H new ATOM 0 HH21 ARG A 1 -2.339 -1.490 3.587 1.00 6.47 H new ATOM 0 HH22 ARG A 1 -2.966 -0.405 4.833 1.00 6.47 H new ATOM 27 N ASP A 2 0.905 -0.408 -3.084 1.00 0.46 N ATOM 28 CA ASP A 2 2.055 -0.490 -4.026 1.00 0.37 C ATOM 29 C ASP A 2 1.585 -0.682 -5.464 1.00 0.31 C ATOM 30 O ASP A 2 0.401 -0.719 -5.741 1.00 0.51 O ATOM 31 CB ASP A 2 2.928 -1.687 -3.632 1.00 0.44 C ATOM 32 CG ASP A 2 4.335 -1.189 -3.293 1.00 0.81 C ATOM 33 OD1 ASP A 2 4.519 -0.835 -2.140 1.00 0.99 O ATOM 34 OD2 ASP A 2 5.145 -1.191 -4.203 1.00 1.05 O ATOM 0 H ASP A 2 -0.017 -0.521 -3.506 1.00 0.46 H new ATOM 0 HA ASP A 2 2.615 0.443 -3.968 1.00 0.37 H new ATOM 0 HB2 ASP A 2 2.495 -2.203 -2.775 1.00 0.44 H new ATOM 0 HB3 ASP A 2 2.970 -2.407 -4.449 1.00 0.44 H new ATOM 39 N CYS A 3 2.535 -0.801 -6.348 1.00 0.30 N ATOM 40 CA CYS A 3 2.201 -0.992 -7.785 1.00 0.29 C ATOM 41 C CYS A 3 1.571 -2.359 -8.050 1.00 0.20 C ATOM 42 O CYS A 3 0.876 -2.531 -9.032 1.00 0.19 O ATOM 43 CB CYS A 3 3.502 -0.899 -8.591 1.00 0.27 C ATOM 44 SG CYS A 3 4.692 0.381 -8.117 1.00 0.46 S ATOM 0 H CYS A 3 3.532 -0.774 -6.136 1.00 0.30 H new ATOM 0 HA CYS A 3 1.483 -0.225 -8.075 1.00 0.29 H new ATOM 0 HB2 CYS A 3 4.005 -1.864 -8.530 1.00 0.27 H new ATOM 0 HB3 CYS A 3 3.239 -0.742 -9.637 1.00 0.27 H new ATOM 49 N CYS A 4 1.828 -3.301 -7.175 1.00 0.16 N ATOM 50 CA CYS A 4 1.251 -4.665 -7.371 1.00 0.10 C ATOM 51 C CYS A 4 0.397 -5.130 -6.191 1.00 0.18 C ATOM 52 O CYS A 4 -0.409 -6.027 -6.342 1.00 0.45 O ATOM 53 CB CYS A 4 2.408 -5.657 -7.525 1.00 0.11 C ATOM 54 SG CYS A 4 3.926 -5.056 -8.302 1.00 0.18 S ATOM 0 H CYS A 4 2.406 -3.185 -6.343 1.00 0.16 H new ATOM 0 HA CYS A 4 0.611 -4.623 -8.252 1.00 0.10 H new ATOM 0 HB2 CYS A 4 2.663 -6.032 -6.534 1.00 0.11 H new ATOM 0 HB3 CYS A 4 2.047 -6.507 -8.104 1.00 0.11 H new ATOM 59 N THR A 5 0.571 -4.541 -5.039 1.00 0.10 N ATOM 60 CA THR A 5 -0.264 -5.007 -3.901 1.00 0.12 C ATOM 61 C THR A 5 -1.691 -4.431 -4.013 1.00 0.20 C ATOM 62 O THR A 5 -1.859 -3.284 -4.378 1.00 0.25 O ATOM 63 CB THR A 5 0.346 -4.503 -2.585 1.00 0.21 C ATOM 64 OG1 THR A 5 1.736 -4.398 -2.826 1.00 0.24 O ATOM 65 CG2 THR A 5 0.231 -5.535 -1.446 1.00 0.26 C ATOM 0 H THR A 5 1.229 -3.787 -4.842 1.00 0.10 H new ATOM 0 HA THR A 5 -0.301 -6.096 -3.921 1.00 0.12 H new ATOM 0 HB THR A 5 -0.163 -3.583 -2.298 1.00 0.21 H new ATOM 0 HG1 THR A 5 2.203 -4.232 -1.981 1.00 0.24 H new ATOM 0 HG21 THR A 5 0.678 -5.127 -0.539 1.00 0.26 H new ATOM 0 HG22 THR A 5 -0.820 -5.760 -1.263 1.00 0.26 H new ATOM 0 HG23 THR A 5 0.754 -6.449 -1.729 1.00 0.26 H new HETATM 73 N HYP A 6 -2.700 -5.224 -3.695 1.00 0.22 N HETATM 74 CA HYP A 6 -4.103 -4.756 -3.770 1.00 0.32 C HETATM 75 C HYP A 6 -4.391 -3.633 -2.748 1.00 0.35 C HETATM 76 O HYP A 6 -4.159 -3.824 -1.570 1.00 0.37 O HETATM 77 CB HYP A 6 -4.933 -5.985 -3.355 1.00 0.39 C HETATM 78 CG HYP A 6 -3.940 -7.040 -2.828 1.00 0.27 C HETATM 79 CD HYP A 6 -2.547 -6.631 -3.267 1.00 0.19 C HETATM 80 OD1 HYP A 6 -4.231 -8.239 -3.533 1.00 0.26 O HETATM 0 HD23 HYP A 6 -2.186 -7.258 -4.082 1.00 0.19 H new HETATM 0 HD22 HYP A 6 -1.829 -6.724 -2.452 1.00 0.19 H new HETATM 0 HG HYP A 6 -4.007 -7.146 -1.745 1.00 0.27 H new HETATM 0 HD1 HYP A 6 -3.624 -8.949 -3.236 1.00 0.26 H new HETATM 0 HB3 HYP A 6 -5.658 -5.719 -2.586 1.00 0.39 H new HETATM 0 HB2 HYP A 6 -5.496 -6.375 -4.203 1.00 0.39 H new HETATM 0 HA HYP A 6 -4.328 -4.364 -4.762 1.00 0.32 H new HETATM 88 N HYP A 7 -4.894 -2.478 -3.179 1.00 0.38 N HETATM 89 CA HYP A 7 -5.178 -2.137 -4.597 1.00 0.37 C HETATM 90 C HYP A 7 -3.877 -1.905 -5.365 1.00 0.27 C HETATM 91 O HYP A 7 -3.024 -1.165 -4.915 1.00 0.15 O HETATM 92 CB HYP A 7 -5.949 -0.806 -4.530 1.00 0.44 C HETATM 93 CG HYP A 7 -5.909 -0.328 -3.064 1.00 0.48 C HETATM 94 CD HYP A 7 -5.250 -1.416 -2.214 1.00 0.46 C HETATM 95 OD1 HYP A 7 -7.265 -0.288 -2.643 1.00 0.56 O HETATM 0 HD23 HYP A 7 -5.931 -1.788 -1.448 1.00 0.46 H new HETATM 0 HD22 HYP A 7 -4.368 -1.037 -1.699 1.00 0.46 H new HETATM 0 HG HYP A 7 -5.383 0.622 -2.970 1.00 0.48 H new HETATM 0 HD1 HYP A 7 -7.309 0.009 -1.710 1.00 0.56 H new HETATM 0 HB3 HYP A 7 -5.495 -0.065 -5.189 1.00 0.44 H new HETATM 0 HB2 HYP A 7 -6.978 -0.941 -4.863 1.00 0.44 H new HETATM 0 HA HYP A 7 -5.727 -2.934 -5.099 1.00 0.37 H new ATOM 103 N LYS A 8 -3.734 -2.526 -6.503 1.00 0.37 N ATOM 104 CA LYS A 8 -2.475 -2.316 -7.267 1.00 0.34 C ATOM 105 C LYS A 8 -2.442 -0.910 -7.850 1.00 0.32 C ATOM 106 O LYS A 8 -3.456 -0.393 -8.276 1.00 0.56 O ATOM 107 CB LYS A 8 -2.405 -3.318 -8.426 1.00 0.49 C ATOM 108 CG LYS A 8 -3.105 -4.617 -8.026 1.00 0.79 C ATOM 109 CD LYS A 8 -2.687 -5.733 -8.992 1.00 0.69 C ATOM 110 CE LYS A 8 -2.817 -5.239 -10.437 1.00 3.54 C ATOM 111 NZ LYS A 8 -2.793 -6.388 -11.383 1.00 4.18 N ATOM 0 H LYS A 8 -4.416 -3.154 -6.928 1.00 0.37 H new ATOM 0 HA LYS A 8 -1.632 -2.456 -6.590 1.00 0.34 H new ATOM 0 HB2 LYS A 8 -2.878 -2.897 -9.313 1.00 0.49 H new ATOM 0 HB3 LYS A 8 -1.365 -3.518 -8.684 1.00 0.49 H new ATOM 0 HG2 LYS A 8 -2.841 -4.887 -7.004 1.00 0.79 H new ATOM 0 HG3 LYS A 8 -4.187 -4.484 -8.051 1.00 0.79 H new ATOM 0 HD2 LYS A 8 -1.659 -6.035 -8.792 1.00 0.69 H new ATOM 0 HD3 LYS A 8 -3.313 -6.612 -8.840 1.00 0.69 H new ATOM 0 HE2 LYS A 8 -3.746 -4.682 -10.555 1.00 3.54 H new ATOM 0 HE3 LYS A 8 -2.002 -4.553 -10.668 1.00 3.54 H new ATOM 0 HZ1 LYS A 8 -2.882 -6.037 -12.358 1.00 4.18 H new ATOM 0 HZ2 LYS A 8 -1.895 -6.903 -11.281 1.00 4.18 H new ATOM 0 HZ3 LYS A 8 -3.585 -7.028 -11.172 1.00 4.18 H new ATOM 125 N LYS A 9 -1.276 -0.323 -7.849 1.00 0.67 N ATOM 126 CA LYS A 9 -1.139 1.052 -8.398 1.00 0.80 C ATOM 127 C LYS A 9 -0.260 1.041 -9.646 1.00 0.85 C ATOM 128 O LYS A 9 0.781 1.665 -9.689 1.00 1.58 O ATOM 129 CB LYS A 9 -0.498 1.940 -7.323 1.00 0.79 C ATOM 130 CG LYS A 9 -0.304 3.352 -7.877 1.00 1.38 C ATOM 131 CD LYS A 9 -0.909 4.366 -6.899 1.00 0.69 C ATOM 132 CE LYS A 9 -0.197 4.283 -5.539 1.00 2.88 C ATOM 133 NZ LYS A 9 1.178 3.733 -5.687 1.00 4.38 N ATOM 0 H LYS A 9 -0.415 -0.737 -7.492 1.00 0.67 H new ATOM 0 HA LYS A 9 -2.121 1.437 -8.673 1.00 0.80 H new ATOM 0 HB2 LYS A 9 -1.131 1.970 -6.436 1.00 0.79 H new ATOM 0 HB3 LYS A 9 0.461 1.523 -7.016 1.00 0.79 H new ATOM 0 HG2 LYS A 9 0.757 3.556 -8.021 1.00 1.38 H new ATOM 0 HG3 LYS A 9 -0.781 3.441 -8.853 1.00 1.38 H new ATOM 0 HD2 LYS A 9 -0.817 5.373 -7.305 1.00 0.69 H new ATOM 0 HD3 LYS A 9 -1.974 4.170 -6.773 1.00 0.69 H new ATOM 0 HE2 LYS A 9 -0.149 5.275 -5.089 1.00 2.88 H new ATOM 0 HE3 LYS A 9 -0.773 3.653 -4.861 1.00 2.88 H new ATOM 0 HZ1 LYS A 9 1.722 3.920 -4.820 1.00 4.38 H new ATOM 0 HZ2 LYS A 9 1.126 2.707 -5.849 1.00 4.38 H new ATOM 0 HZ3 LYS A 9 1.649 4.188 -6.495 1.00 4.38 H new ATOM 147 N CYS A 10 -0.709 0.321 -10.638 1.00 0.74 N ATOM 148 CA CYS A 10 0.064 0.236 -11.907 1.00 0.71 C ATOM 149 C CYS A 10 -0.371 1.328 -12.884 1.00 0.70 C ATOM 150 O CYS A 10 -0.352 1.134 -14.084 1.00 0.73 O ATOM 151 CB CYS A 10 -0.212 -1.136 -12.537 1.00 0.78 C ATOM 152 SG CYS A 10 0.628 -2.564 -11.817 1.00 0.75 S ATOM 0 H CYS A 10 -1.579 -0.212 -10.623 1.00 0.74 H new ATOM 0 HA CYS A 10 1.125 0.368 -11.695 1.00 0.71 H new ATOM 0 HB2 CYS A 10 -1.286 -1.318 -12.491 1.00 0.78 H new ATOM 0 HB3 CYS A 10 0.058 -1.083 -13.592 1.00 0.78 H new ATOM 157 N LYS A 11 -0.750 2.459 -12.350 1.00 0.66 N ATOM 158 CA LYS A 11 -1.193 3.579 -13.228 1.00 0.64 C ATOM 159 C LYS A 11 -0.106 4.647 -13.342 1.00 0.49 C ATOM 160 O LYS A 11 0.196 5.111 -14.423 1.00 0.58 O ATOM 161 CB LYS A 11 -2.443 4.218 -12.604 1.00 0.69 C ATOM 162 CG LYS A 11 -3.706 3.616 -13.244 1.00 0.48 C ATOM 163 CD LYS A 11 -3.770 2.101 -12.993 1.00 1.89 C ATOM 164 CE LYS A 11 -3.739 1.809 -11.489 1.00 3.27 C ATOM 165 NZ LYS A 11 -4.443 2.877 -10.724 1.00 4.20 N ATOM 0 H LYS A 11 -0.772 2.654 -11.349 1.00 0.66 H new ATOM 0 HA LYS A 11 -1.404 3.186 -14.223 1.00 0.64 H new ATOM 0 HB2 LYS A 11 -2.452 4.047 -11.528 1.00 0.69 H new ATOM 0 HB3 LYS A 11 -2.426 5.297 -12.755 1.00 0.69 H new ATOM 0 HG2 LYS A 11 -4.593 4.096 -12.832 1.00 0.48 H new ATOM 0 HG3 LYS A 11 -3.706 3.813 -14.316 1.00 0.48 H new ATOM 0 HD2 LYS A 11 -4.680 1.691 -13.431 1.00 1.89 H new ATOM 0 HD3 LYS A 11 -2.930 1.609 -13.483 1.00 1.89 H new ATOM 0 HE2 LYS A 11 -4.209 0.845 -11.292 1.00 3.27 H new ATOM 0 HE3 LYS A 11 -2.706 1.735 -11.150 1.00 3.27 H new ATOM 0 HZ1 LYS A 11 -4.708 2.515 -9.786 1.00 4.20 H new ATOM 0 HZ2 LYS A 11 -3.813 3.697 -10.613 1.00 4.20 H new ATOM 0 HZ3 LYS A 11 -5.300 3.165 -11.238 1.00 4.20 H new ATOM 179 N ASP A 12 0.467 5.009 -12.228 1.00 0.35 N ATOM 180 CA ASP A 12 1.532 6.043 -12.263 1.00 0.17 C ATOM 181 C ASP A 12 2.729 5.566 -13.082 1.00 0.21 C ATOM 182 O ASP A 12 2.791 4.423 -13.488 1.00 0.49 O ATOM 183 CB ASP A 12 1.991 6.321 -10.825 1.00 0.18 C ATOM 184 CG ASP A 12 0.845 6.973 -10.047 1.00 0.29 C ATOM 185 OD1 ASP A 12 -0.209 7.105 -10.649 1.00 1.88 O ATOM 186 OD2 ASP A 12 1.089 7.302 -8.898 1.00 1.33 O ATOM 0 H ASP A 12 0.245 4.637 -11.305 1.00 0.35 H new ATOM 0 HA ASP A 12 1.133 6.946 -12.726 1.00 0.17 H new ATOM 0 HB2 ASP A 12 2.293 5.392 -10.341 1.00 0.18 H new ATOM 0 HB3 ASP A 12 2.862 6.976 -10.829 1.00 0.18 H new ATOM 191 N ALA A 13 3.659 6.452 -13.308 1.00 0.24 N ATOM 192 CA ALA A 13 4.859 6.069 -14.100 1.00 0.33 C ATOM 193 C ALA A 13 5.820 5.224 -13.282 1.00 0.20 C ATOM 194 O ALA A 13 6.218 4.154 -13.691 1.00 0.10 O ATOM 195 CB ALA A 13 5.609 7.340 -14.493 1.00 0.54 C ATOM 0 H ALA A 13 3.640 7.418 -12.981 1.00 0.24 H new ATOM 0 HA ALA A 13 4.521 5.501 -14.967 1.00 0.33 H new ATOM 0 HB1 ALA A 13 6.492 7.076 -15.075 1.00 0.54 H new ATOM 0 HB2 ALA A 13 4.957 7.977 -15.091 1.00 0.54 H new ATOM 0 HB3 ALA A 13 5.913 7.876 -13.594 1.00 0.54 H new ATOM 201 N GLN A 14 6.169 5.725 -12.132 1.00 0.28 N ATOM 202 CA GLN A 14 7.108 4.975 -11.263 1.00 0.29 C ATOM 203 C GLN A 14 6.568 3.596 -10.866 1.00 0.25 C ATOM 204 O GLN A 14 7.111 2.951 -9.992 1.00 0.55 O ATOM 205 CB GLN A 14 7.338 5.794 -9.989 1.00 0.45 C ATOM 206 CG GLN A 14 8.638 6.587 -10.131 1.00 0.83 C ATOM 207 CD GLN A 14 9.831 5.636 -10.024 1.00 2.33 C ATOM 208 OE1 GLN A 14 9.675 4.442 -9.856 1.00 2.63 O ATOM 209 NE2 GLN A 14 11.038 6.123 -10.117 1.00 3.85 N ATOM 0 H GLN A 14 5.845 6.618 -11.759 1.00 0.28 H new ATOM 0 HA GLN A 14 8.031 4.819 -11.821 1.00 0.29 H new ATOM 0 HB2 GLN A 14 6.501 6.472 -9.821 1.00 0.45 H new ATOM 0 HB3 GLN A 14 7.393 5.135 -9.123 1.00 0.45 H new ATOM 0 HG2 GLN A 14 8.657 7.105 -11.090 1.00 0.83 H new ATOM 0 HG3 GLN A 14 8.697 7.350 -9.355 1.00 0.83 H new ATOM 0 HE21 GLN A 14 11.175 7.124 -10.258 1.00 3.85 H new ATOM 0 HE22 GLN A 14 11.845 5.503 -10.049 1.00 3.85 H new ATOM 218 N CYS A 15 5.514 3.169 -11.509 1.00 0.12 N ATOM 219 CA CYS A 15 4.928 1.839 -11.184 1.00 0.18 C ATOM 220 C CYS A 15 4.578 1.092 -12.467 1.00 0.13 C ATOM 221 O CYS A 15 3.978 0.035 -12.431 1.00 0.34 O ATOM 222 CB CYS A 15 3.640 2.082 -10.387 1.00 0.38 C ATOM 223 SG CYS A 15 3.772 2.116 -8.582 1.00 0.61 S ATOM 0 H CYS A 15 5.034 3.686 -12.246 1.00 0.12 H new ATOM 0 HA CYS A 15 5.642 1.245 -10.613 1.00 0.18 H new ATOM 0 HB2 CYS A 15 3.217 3.033 -10.712 1.00 0.38 H new ATOM 0 HB3 CYS A 15 2.925 1.306 -10.658 1.00 0.38 H new ATOM 228 N LYS A 16 4.966 1.655 -13.581 1.00 0.20 N ATOM 229 CA LYS A 16 4.666 0.992 -14.874 1.00 0.19 C ATOM 230 C LYS A 16 5.739 -0.034 -15.259 1.00 0.13 C ATOM 231 O LYS A 16 5.412 -1.103 -15.731 1.00 0.15 O ATOM 232 CB LYS A 16 4.563 2.056 -15.972 1.00 0.25 C ATOM 233 CG LYS A 16 3.163 1.998 -16.589 1.00 0.39 C ATOM 234 CD LYS A 16 3.020 3.102 -17.638 1.00 0.47 C ATOM 235 CE LYS A 16 1.708 3.853 -17.396 1.00 0.63 C ATOM 236 NZ LYS A 16 1.424 4.789 -18.520 1.00 0.81 N ATOM 0 H LYS A 16 5.473 2.538 -13.647 1.00 0.20 H new ATOM 0 HA LYS A 16 3.722 0.458 -14.765 1.00 0.19 H new ATOM 0 HB2 LYS A 16 4.751 3.046 -15.556 1.00 0.25 H new ATOM 0 HB3 LYS A 16 5.320 1.883 -16.737 1.00 0.25 H new ATOM 0 HG2 LYS A 16 2.996 1.023 -17.047 1.00 0.39 H new ATOM 0 HG3 LYS A 16 2.407 2.119 -15.813 1.00 0.39 H new ATOM 0 HD2 LYS A 16 3.864 3.789 -17.578 1.00 0.47 H new ATOM 0 HD3 LYS A 16 3.029 2.673 -18.640 1.00 0.47 H new ATOM 0 HE2 LYS A 16 0.889 3.141 -17.293 1.00 0.63 H new ATOM 0 HE3 LYS A 16 1.768 4.408 -16.460 1.00 0.63 H new ATOM 0 HZ1 LYS A 16 0.530 5.289 -18.338 1.00 0.81 H new ATOM 0 HZ2 LYS A 16 2.197 5.480 -18.600 1.00 0.81 H new ATOM 0 HZ3 LYS A 16 1.346 4.252 -19.407 1.00 0.81 H new HETATM 250 N HYP A 17 7.002 0.310 -15.078 1.00 0.16 N HETATM 251 CA HYP A 17 8.101 -0.614 -15.417 1.00 0.27 C HETATM 252 C HYP A 17 8.172 -1.733 -14.368 1.00 0.29 C HETATM 253 O HYP A 17 9.197 -1.981 -13.764 1.00 0.44 O HETATM 254 CB HYP A 17 9.372 0.269 -15.381 1.00 0.35 C HETATM 255 CG HYP A 17 8.946 1.655 -14.852 1.00 0.33 C HETATM 256 CD HYP A 17 7.440 1.630 -14.574 1.00 0.17 C HETATM 257 OD1 HYP A 17 9.114 2.547 -15.943 1.00 0.42 O HETATM 0 HD23 HYP A 17 6.926 2.443 -15.087 1.00 0.17 H new HETATM 0 HD22 HYP A 17 7.229 1.741 -13.510 1.00 0.17 H new HETATM 0 HG HYP A 17 9.510 1.929 -13.961 1.00 0.33 H new HETATM 0 HD1 HYP A 17 8.856 3.452 -15.669 1.00 0.42 H new HETATM 0 HB3 HYP A 17 10.130 -0.173 -14.735 1.00 0.35 H new HETATM 0 HB2 HYP A 17 9.810 0.354 -16.375 1.00 0.35 H new HETATM 0 HA HYP A 17 7.974 -1.098 -16.385 1.00 0.27 H new ATOM 265 N GLN A 18 7.059 -2.389 -14.188 1.00 0.15 N ATOM 266 CA GLN A 18 6.982 -3.490 -13.207 1.00 0.18 C ATOM 267 C GLN A 18 6.295 -4.689 -13.841 1.00 0.19 C ATOM 268 O GLN A 18 5.177 -4.586 -14.299 1.00 0.17 O ATOM 269 CB GLN A 18 6.125 -3.005 -12.030 1.00 0.19 C ATOM 270 CG GLN A 18 7.025 -2.742 -10.824 1.00 0.21 C ATOM 271 CD GLN A 18 8.096 -1.715 -11.194 1.00 0.22 C ATOM 272 OE1 GLN A 18 7.853 -0.790 -11.942 1.00 0.50 O ATOM 273 NE2 GLN A 18 9.291 -1.834 -10.683 1.00 0.31 N ATOM 0 H GLN A 18 6.191 -2.201 -14.690 1.00 0.15 H new ATOM 0 HA GLN A 18 7.982 -3.775 -12.879 1.00 0.18 H new ATOM 0 HB2 GLN A 18 5.591 -2.095 -12.305 1.00 0.19 H new ATOM 0 HB3 GLN A 18 5.373 -3.753 -11.780 1.00 0.19 H new ATOM 0 HG2 GLN A 18 6.430 -2.376 -9.987 1.00 0.21 H new ATOM 0 HG3 GLN A 18 7.495 -3.670 -10.499 1.00 0.21 H new ATOM 0 HE21 GLN A 18 9.502 -2.609 -10.054 1.00 0.31 H new ATOM 0 HE22 GLN A 18 10.014 -1.152 -10.913 1.00 0.31 H new ATOM 282 N ARG A 19 6.982 -5.792 -13.878 1.00 0.24 N ATOM 283 CA ARG A 19 6.376 -7.011 -14.486 1.00 0.25 C ATOM 284 C ARG A 19 4.923 -7.155 -14.045 1.00 0.20 C ATOM 285 O ARG A 19 4.126 -7.790 -14.707 1.00 0.14 O ATOM 286 CB ARG A 19 7.158 -8.247 -14.021 1.00 0.38 C ATOM 287 CG ARG A 19 7.139 -8.328 -12.492 1.00 1.00 C ATOM 288 CD ARG A 19 8.519 -8.761 -11.992 1.00 0.28 C ATOM 289 NE ARG A 19 9.536 -7.773 -12.454 1.00 2.02 N ATOM 290 CZ ARG A 19 10.563 -7.503 -11.697 1.00 3.73 C ATOM 291 NH1 ARG A 19 10.916 -8.359 -10.777 1.00 4.73 N ATOM 292 NH2 ARG A 19 11.212 -6.389 -11.892 1.00 5.03 N ATOM 0 H ARG A 19 7.929 -5.906 -13.518 1.00 0.24 H new ATOM 0 HA ARG A 19 6.416 -6.922 -15.572 1.00 0.25 H new ATOM 0 HB2 ARG A 19 6.718 -9.149 -14.448 1.00 0.38 H new ATOM 0 HB3 ARG A 19 8.186 -8.194 -14.379 1.00 0.38 H new ATOM 0 HG2 ARG A 19 6.873 -7.360 -12.068 1.00 1.00 H new ATOM 0 HG3 ARG A 19 6.381 -9.039 -12.163 1.00 1.00 H new ATOM 0 HD2 ARG A 19 8.522 -8.824 -10.904 1.00 0.28 H new ATOM 0 HD3 ARG A 19 8.761 -9.755 -12.369 1.00 0.28 H new ATOM 0 HE ARG A 19 9.429 -7.311 -13.357 1.00 2.02 H new ATOM 0 HH11 ARG A 19 10.391 -9.225 -10.658 1.00 4.73 H new ATOM 0 HH12 ARG A 19 11.717 -8.162 -10.177 1.00 4.73 H new ATOM 0 HH21 ARG A 19 10.914 -5.747 -12.626 1.00 5.03 H new ATOM 0 HH22 ARG A 19 12.018 -6.160 -11.310 1.00 5.03 H new ATOM 306 N CYS A 20 4.611 -6.553 -12.931 1.00 0.25 N ATOM 307 CA CYS A 20 3.220 -6.629 -12.414 1.00 0.30 C ATOM 308 C CYS A 20 2.390 -5.470 -12.958 1.00 0.30 C ATOM 309 O CYS A 20 1.400 -5.088 -12.370 1.00 0.40 O ATOM 310 CB CYS A 20 3.271 -6.489 -10.892 1.00 0.44 C ATOM 311 SG CYS A 20 3.417 -4.807 -10.237 1.00 0.27 S ATOM 0 H CYS A 20 5.260 -6.013 -12.358 1.00 0.25 H new ATOM 0 HA CYS A 20 2.774 -7.575 -12.719 1.00 0.30 H new ATOM 0 HB2 CYS A 20 2.368 -6.939 -10.478 1.00 0.44 H new ATOM 0 HB3 CYS A 20 4.115 -7.072 -10.524 1.00 0.44 H new ATOM 316 N CYS A 21 2.800 -4.940 -14.077 1.00 0.22 N ATOM 317 CA CYS A 21 2.043 -3.806 -14.662 1.00 0.33 C ATOM 318 C CYS A 21 2.171 -3.778 -16.185 1.00 0.35 C ATOM 319 O CYS A 21 1.283 -4.210 -16.891 1.00 0.48 O ATOM 320 CB CYS A 21 2.627 -2.505 -14.089 1.00 0.39 C ATOM 321 SG CYS A 21 2.571 -2.286 -12.293 1.00 0.52 S ATOM 0 H CYS A 21 3.619 -5.242 -14.605 1.00 0.22 H new ATOM 0 HA CYS A 21 0.987 -3.915 -14.414 1.00 0.33 H new ATOM 0 HB2 CYS A 21 3.668 -2.436 -14.404 1.00 0.39 H new ATOM 0 HB3 CYS A 21 2.099 -1.669 -14.547 1.00 0.39 H new ATOM 326 N ALA A 22 3.278 -3.272 -16.663 1.00 0.66 N ATOM 327 CA ALA A 22 3.478 -3.207 -18.135 1.00 0.85 C ATOM 328 C ALA A 22 3.050 -4.509 -18.807 1.00 0.99 C ATOM 329 O ALA A 22 2.331 -4.516 -19.787 1.00 2.81 O ATOM 330 CB ALA A 22 4.969 -2.976 -18.410 1.00 0.78 C ATOM 0 H ALA A 22 4.045 -2.904 -16.100 1.00 0.66 H new ATOM 0 HA ALA A 22 2.872 -2.396 -18.538 1.00 0.85 H new ATOM 0 HB1 ALA A 22 5.137 -2.925 -19.486 1.00 0.78 H new ATOM 0 HB2 ALA A 22 5.283 -2.040 -17.949 1.00 0.78 H new ATOM 0 HB3 ALA A 22 5.548 -3.799 -17.991 1.00 0.78 H new HETATM 336 N NH2 A 23 3.469 -5.641 -18.315 1.00 1.80 N TER 339 NH2 A 23