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+ 160:sc= -0.297 (180deg=-0.969) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0459 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+ 154:sc= -0.173 (180deg=-0.74) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.952 K(o=-0.95,f=-7.5!) USER MOD Single : A 16 LYS NZ :NH3+ -148:sc= 0.816 (180deg=-0.392) USER MOD Single : A 17 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -4.19! C(o=-4.2!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.089 2.497 -0.179 1.00 1.63 N ATOM 2 CA ARG A 1 -0.321 2.164 -1.569 1.00 1.64 C ATOM 3 C ARG A 1 0.689 1.203 -2.198 1.00 1.10 C ATOM 4 O ARG A 1 1.727 0.934 -1.628 1.00 0.85 O ATOM 5 CB ARG A 1 -0.371 3.442 -2.415 1.00 1.77 C ATOM 6 CG ARG A 1 0.950 4.202 -2.262 1.00 3.70 C ATOM 7 CD ARG A 1 0.705 5.483 -1.460 1.00 3.28 C ATOM 8 NE ARG A 1 2.011 6.155 -1.209 1.00 5.56 N ATOM 9 CZ ARG A 1 2.229 7.339 -1.714 1.00 6.51 C ATOM 10 NH1 ARG A 1 2.495 7.438 -2.988 1.00 7.26 N ATOM 11 NH2 ARG A 1 2.179 8.381 -0.929 1.00 6.73 N ATOM 0 H1 ARG A 1 -0.379 3.376 0.120 1.00 1.63 H new ATOM 0 H2 ARG A 1 -0.187 1.724 0.459 1.00 1.63 H new ATOM 0 H3 ARG A 1 1.121 2.624 -0.142 1.00 1.63 H new ATOM 0 HA ARG A 1 -1.305 1.697 -1.538 1.00 1.64 H new ATOM 0 HB2 ARG A 1 -0.541 3.192 -3.462 1.00 1.77 H new ATOM 0 HB3 ARG A 1 -1.204 4.070 -2.098 1.00 1.77 H new ATOM 0 HG2 ARG A 1 1.686 3.577 -1.756 1.00 3.70 H new ATOM 0 HG3 ARG A 1 1.359 4.445 -3.243 1.00 3.70 H new ATOM 0 HD2 ARG A 1 0.038 6.149 -2.008 1.00 3.28 H new ATOM 0 HD3 ARG A 1 0.215 5.248 -0.515 1.00 3.28 H new ATOM 0 HE ARG A 1 2.728 5.694 -0.648 1.00 5.56 H new ATOM 0 HH11 ARG A 1 2.529 6.600 -3.568 1.00 7.26 H new ATOM 0 HH12 ARG A 1 2.668 8.353 -3.403 1.00 7.26 H new ATOM 0 HH21 ARG A 1 1.972 8.263 0.063 1.00 6.73 H new ATOM 0 HH22 ARG A 1 2.347 9.313 -1.307 1.00 6.73 H new ATOM 27 N ASP A 2 0.361 0.699 -3.357 1.00 1.42 N ATOM 28 CA ASP A 2 1.291 -0.243 -4.035 1.00 1.07 C ATOM 29 C ASP A 2 0.892 -0.436 -5.497 1.00 0.88 C ATOM 30 O ASP A 2 -0.229 -0.159 -5.879 1.00 0.92 O ATOM 31 CB ASP A 2 1.215 -1.600 -3.321 1.00 1.61 C ATOM 32 CG ASP A 2 2.488 -1.814 -2.494 1.00 2.00 C ATOM 33 OD1 ASP A 2 3.547 -1.681 -3.084 1.00 1.50 O ATOM 34 OD2 ASP A 2 2.327 -2.102 -1.319 1.00 4.00 O ATOM 0 H ASP A 2 -0.504 0.898 -3.859 1.00 1.42 H new ATOM 0 HA ASP A 2 2.301 0.164 -3.996 1.00 1.07 H new ATOM 0 HB2 ASP A 2 0.338 -1.634 -2.674 1.00 1.61 H new ATOM 0 HB3 ASP A 2 1.104 -2.402 -4.051 1.00 1.61 H new ATOM 39 N CYS A 3 1.816 -0.907 -6.291 1.00 0.74 N ATOM 40 CA CYS A 3 1.503 -1.120 -7.731 1.00 0.63 C ATOM 41 C CYS A 3 0.975 -2.535 -7.964 1.00 0.53 C ATOM 42 O CYS A 3 0.015 -2.725 -8.681 1.00 0.82 O ATOM 43 CB CYS A 3 2.791 -0.933 -8.548 1.00 0.55 C ATOM 44 SG CYS A 3 3.959 0.346 -8.004 1.00 0.50 S ATOM 0 H CYS A 3 2.765 -1.151 -6.007 1.00 0.74 H new ATOM 0 HA CYS A 3 0.741 -0.403 -8.038 1.00 0.63 H new ATOM 0 HB2 CYS A 3 3.320 -1.886 -8.562 1.00 0.55 H new ATOM 0 HB3 CYS A 3 2.506 -0.711 -9.576 1.00 0.55 H new ATOM 49 N CYS A 4 1.622 -3.500 -7.356 1.00 0.36 N ATOM 50 CA CYS A 4 1.179 -4.914 -7.519 1.00 0.27 C ATOM 51 C CYS A 4 0.494 -5.400 -6.253 1.00 0.17 C ATOM 52 O CYS A 4 -0.445 -6.168 -6.310 1.00 0.38 O ATOM 53 CB CYS A 4 2.416 -5.789 -7.771 1.00 0.19 C ATOM 54 SG CYS A 4 3.712 -5.115 -8.841 1.00 0.49 S ATOM 0 H CYS A 4 2.436 -3.367 -6.756 1.00 0.36 H new ATOM 0 HA CYS A 4 0.481 -4.977 -8.353 1.00 0.27 H new ATOM 0 HB2 CYS A 4 2.865 -6.023 -6.806 1.00 0.19 H new ATOM 0 HB3 CYS A 4 2.079 -6.731 -8.203 1.00 0.19 H new ATOM 59 N THR A 5 0.970 -4.951 -5.123 1.00 0.62 N ATOM 60 CA THR A 5 0.333 -5.395 -3.860 1.00 0.65 C ATOM 61 C THR A 5 -0.989 -4.628 -3.690 1.00 0.70 C ATOM 62 O THR A 5 -1.061 -3.467 -4.038 1.00 0.78 O ATOM 63 CB THR A 5 1.262 -5.029 -2.687 1.00 0.88 C ATOM 64 OG1 THR A 5 2.569 -5.042 -3.229 1.00 0.91 O ATOM 65 CG2 THR A 5 1.299 -6.107 -1.582 1.00 0.98 C ATOM 0 H THR A 5 1.756 -4.309 -5.024 1.00 0.62 H new ATOM 0 HA THR A 5 0.153 -6.470 -3.881 1.00 0.65 H new ATOM 0 HB THR A 5 0.919 -4.087 -2.259 1.00 0.88 H new ATOM 0 HG1 THR A 5 3.216 -4.813 -2.529 1.00 0.91 H new ATOM 0 HG21 THR A 5 1.971 -5.788 -0.785 1.00 0.98 H new ATOM 0 HG22 THR A 5 0.297 -6.247 -1.177 1.00 0.98 H new ATOM 0 HG23 THR A 5 1.655 -7.047 -2.003 1.00 0.98 H new HETATM 73 N HYP A 6 -2.010 -5.264 -3.168 1.00 0.73 N HETATM 74 CA HYP A 6 -3.305 -4.584 -2.980 1.00 0.91 C HETATM 75 C HYP A 6 -3.156 -3.311 -2.111 1.00 1.17 C HETATM 76 O HYP A 6 -2.633 -3.395 -1.017 1.00 1.39 O HETATM 77 CB HYP A 6 -4.163 -5.609 -2.212 1.00 1.12 C HETATM 78 CG HYP A 6 -3.263 -6.831 -1.924 1.00 0.93 C HETATM 79 CD HYP A 6 -1.979 -6.670 -2.719 1.00 0.66 C HETATM 80 OD1 HYP A 6 -3.931 -7.952 -2.484 1.00 0.92 O HETATM 0 HD23 HYP A 6 -1.944 -7.358 -3.564 1.00 0.66 H new HETATM 0 HD22 HYP A 6 -1.102 -6.874 -2.105 1.00 0.66 H new HETATM 0 HG HYP A 6 -3.063 -6.935 -0.858 1.00 0.93 H new HETATM 0 HD1 HYP A 6 -3.399 -8.760 -2.330 1.00 0.92 H new HETATM 0 HB3 HYP A 6 -4.537 -5.179 -1.283 1.00 1.12 H new HETATM 0 HB2 HYP A 6 -5.032 -5.901 -2.801 1.00 1.12 H new HETATM 0 HA HYP A 6 -3.732 -4.273 -3.933 1.00 0.91 H new HETATM 88 N HYP A 7 -3.614 -2.148 -2.577 1.00 1.16 N HETATM 89 CA HYP A 7 -4.261 -1.937 -3.902 1.00 0.89 C HETATM 90 C HYP A 7 -3.219 -1.929 -5.025 1.00 0.59 C HETATM 91 O HYP A 7 -2.153 -1.361 -4.871 1.00 0.82 O HETATM 92 CB HYP A 7 -4.875 -0.527 -3.809 1.00 0.96 C HETATM 93 CG HYP A 7 -4.323 0.126 -2.527 1.00 1.36 C HETATM 94 CD HYP A 7 -3.523 -0.926 -1.751 1.00 1.49 C HETATM 95 OD1 HYP A 7 -5.462 0.412 -1.727 1.00 1.67 O HETATM 0 HD23 HYP A 7 -3.940 -1.087 -0.757 1.00 1.49 H new HETATM 0 HD22 HYP A 7 -2.487 -0.616 -1.615 1.00 1.49 H new HETATM 0 HG HYP A 7 -3.711 0.999 -2.755 1.00 1.36 H new HETATM 0 HD1 HYP A 7 -5.176 0.831 -0.889 1.00 1.67 H new HETATM 0 HB3 HYP A 7 -4.613 0.065 -4.686 1.00 0.96 H new HETATM 0 HB2 HYP A 7 -5.963 -0.583 -3.775 1.00 0.96 H new HETATM 0 HA HYP A 7 -4.984 -2.723 -4.121 1.00 0.89 H new ATOM 103 N LYS A 8 -3.535 -2.546 -6.130 1.00 0.24 N ATOM 104 CA LYS A 8 -2.553 -2.564 -7.254 1.00 0.22 C ATOM 105 C LYS A 8 -2.787 -1.366 -8.181 1.00 0.59 C ATOM 106 O LYS A 8 -3.917 -1.018 -8.465 1.00 1.02 O ATOM 107 CB LYS A 8 -2.728 -3.861 -8.073 1.00 0.27 C ATOM 108 CG LYS A 8 -3.328 -4.977 -7.209 1.00 0.60 C ATOM 109 CD LYS A 8 -3.533 -6.217 -8.086 1.00 1.04 C ATOM 110 CE LYS A 8 -3.076 -7.470 -7.337 1.00 0.70 C ATOM 111 NZ LYS A 8 -3.658 -8.692 -7.963 1.00 0.61 N ATOM 0 H LYS A 8 -4.415 -3.031 -6.304 1.00 0.24 H new ATOM 0 HA LYS A 8 -1.547 -2.513 -6.838 1.00 0.22 H new ATOM 0 HB2 LYS A 8 -3.375 -3.671 -8.929 1.00 0.27 H new ATOM 0 HB3 LYS A 8 -1.763 -4.180 -8.467 1.00 0.27 H new ATOM 0 HG2 LYS A 8 -2.665 -5.208 -6.376 1.00 0.60 H new ATOM 0 HG3 LYS A 8 -4.277 -4.655 -6.781 1.00 0.60 H new ATOM 0 HD2 LYS A 8 -4.584 -6.310 -8.359 1.00 1.04 H new ATOM 0 HD3 LYS A 8 -2.971 -6.113 -9.014 1.00 1.04 H new ATOM 0 HE2 LYS A 8 -1.988 -7.531 -7.348 1.00 0.70 H new ATOM 0 HE3 LYS A 8 -3.381 -7.408 -6.292 1.00 0.70 H new ATOM 0 HZ1 LYS A 8 -3.338 -9.534 -7.443 1.00 0.61 H new ATOM 0 HZ2 LYS A 8 -4.696 -8.638 -7.930 1.00 0.61 H new ATOM 0 HZ3 LYS A 8 -3.346 -8.757 -8.953 1.00 0.61 H new ATOM 125 N LYS A 9 -1.724 -0.755 -8.646 1.00 0.55 N ATOM 126 CA LYS A 9 -1.904 0.415 -9.547 1.00 0.91 C ATOM 127 C LYS A 9 -0.717 0.591 -10.491 1.00 0.57 C ATOM 128 O LYS A 9 0.413 0.725 -10.064 1.00 0.76 O ATOM 129 CB LYS A 9 -2.120 1.683 -8.694 1.00 1.69 C ATOM 130 CG LYS A 9 -0.803 2.414 -8.390 1.00 0.94 C ATOM 131 CD LYS A 9 -1.109 3.554 -7.408 1.00 0.68 C ATOM 132 CE LYS A 9 0.192 4.219 -6.950 1.00 3.00 C ATOM 133 NZ LYS A 9 -0.029 4.960 -5.674 1.00 2.94 N ATOM 0 H LYS A 9 -0.758 -1.013 -8.443 1.00 0.55 H new ATOM 0 HA LYS A 9 -2.781 0.241 -10.171 1.00 0.91 H new ATOM 0 HB2 LYS A 9 -2.796 2.359 -9.218 1.00 1.69 H new ATOM 0 HB3 LYS A 9 -2.605 1.409 -7.757 1.00 1.69 H new ATOM 0 HG2 LYS A 9 -0.076 1.726 -7.960 1.00 0.94 H new ATOM 0 HG3 LYS A 9 -0.365 2.808 -9.307 1.00 0.94 H new ATOM 0 HD2 LYS A 9 -1.755 4.291 -7.885 1.00 0.68 H new ATOM 0 HD3 LYS A 9 -1.651 3.166 -6.546 1.00 0.68 H new ATOM 0 HE2 LYS A 9 0.966 3.464 -6.811 1.00 3.00 H new ATOM 0 HE3 LYS A 9 0.549 4.904 -7.719 1.00 3.00 H new ATOM 0 HZ1 LYS A 9 0.868 5.026 -5.151 1.00 2.94 H new ATOM 0 HZ2 LYS A 9 -0.378 5.917 -5.884 1.00 2.94 H new ATOM 0 HZ3 LYS A 9 -0.730 4.455 -5.096 1.00 2.94 H new ATOM 147 N CYS A 10 -1.020 0.587 -11.767 1.00 0.47 N ATOM 148 CA CYS A 10 0.047 0.749 -12.793 1.00 0.36 C ATOM 149 C CYS A 10 -0.147 2.009 -13.634 1.00 0.48 C ATOM 150 O CYS A 10 0.454 2.152 -14.681 1.00 0.98 O ATOM 151 CB CYS A 10 0.013 -0.476 -13.712 1.00 0.70 C ATOM 152 SG CYS A 10 0.450 -2.064 -12.970 1.00 0.59 S ATOM 0 H CYS A 10 -1.964 0.478 -12.139 1.00 0.47 H new ATOM 0 HA CYS A 10 1.005 0.841 -12.282 1.00 0.36 H new ATOM 0 HB2 CYS A 10 -0.991 -0.560 -14.128 1.00 0.70 H new ATOM 0 HB3 CYS A 10 0.690 -0.293 -14.547 1.00 0.70 H new ATOM 157 N LYS A 11 -0.980 2.899 -13.170 1.00 0.31 N ATOM 158 CA LYS A 11 -1.202 4.145 -13.950 1.00 0.30 C ATOM 159 C LYS A 11 -0.126 5.160 -13.596 1.00 0.24 C ATOM 160 O LYS A 11 0.070 6.140 -14.288 1.00 0.68 O ATOM 161 CB LYS A 11 -2.571 4.727 -13.580 1.00 0.42 C ATOM 162 CG LYS A 11 -2.853 4.460 -12.101 1.00 1.99 C ATOM 163 CD LYS A 11 -3.825 5.519 -11.583 1.00 2.34 C ATOM 164 CE LYS A 11 -4.676 4.913 -10.466 1.00 3.56 C ATOM 165 NZ LYS A 11 -5.510 5.965 -9.821 1.00 4.52 N ATOM 0 H LYS A 11 -1.507 2.820 -12.300 1.00 0.31 H new ATOM 0 HA LYS A 11 -1.163 3.922 -15.016 1.00 0.30 H new ATOM 0 HB2 LYS A 11 -2.588 5.799 -13.777 1.00 0.42 H new ATOM 0 HB3 LYS A 11 -3.349 4.277 -14.197 1.00 0.42 H new ATOM 0 HG2 LYS A 11 -3.277 3.464 -11.972 1.00 1.99 H new ATOM 0 HG3 LYS A 11 -1.925 4.488 -11.529 1.00 1.99 H new ATOM 0 HD2 LYS A 11 -3.276 6.384 -11.210 1.00 2.34 H new ATOM 0 HD3 LYS A 11 -4.463 5.872 -12.393 1.00 2.34 H new ATOM 0 HE2 LYS A 11 -5.317 4.130 -10.872 1.00 3.56 H new ATOM 0 HE3 LYS A 11 -4.031 4.444 -9.723 1.00 3.56 H new ATOM 0 HZ1 LYS A 11 -6.082 5.539 -9.065 1.00 4.52 H new ATOM 0 HZ2 LYS A 11 -4.893 6.698 -9.417 1.00 4.52 H new ATOM 0 HZ3 LYS A 11 -6.138 6.394 -10.531 1.00 4.52 H new ATOM 179 N ASP A 12 0.551 4.895 -12.516 1.00 0.23 N ATOM 180 CA ASP A 12 1.624 5.813 -12.079 1.00 0.45 C ATOM 181 C ASP A 12 2.934 5.460 -12.776 1.00 0.53 C ATOM 182 O ASP A 12 3.172 4.318 -13.112 1.00 0.94 O ATOM 183 CB ASP A 12 1.802 5.649 -10.564 1.00 0.67 C ATOM 184 CG ASP A 12 1.033 6.755 -9.837 1.00 0.55 C ATOM 185 OD1 ASP A 12 -0.135 6.519 -9.575 1.00 0.29 O ATOM 186 OD2 ASP A 12 1.659 7.771 -9.585 1.00 1.11 O ATOM 0 H ASP A 12 0.404 4.081 -11.920 1.00 0.23 H new ATOM 0 HA ASP A 12 1.358 6.840 -12.330 1.00 0.45 H new ATOM 0 HB2 ASP A 12 1.439 4.671 -10.248 1.00 0.67 H new ATOM 0 HB3 ASP A 12 2.860 5.696 -10.304 1.00 0.67 H new ATOM 191 N ALA A 13 3.757 6.450 -12.979 1.00 0.17 N ATOM 192 CA ALA A 13 5.057 6.193 -13.655 1.00 0.22 C ATOM 193 C ALA A 13 5.922 5.232 -12.856 1.00 0.27 C ATOM 194 O ALA A 13 6.296 4.182 -13.333 1.00 0.27 O ATOM 195 CB ALA A 13 5.823 7.509 -13.745 1.00 0.30 C ATOM 0 H ALA A 13 3.587 7.419 -12.708 1.00 0.17 H new ATOM 0 HA ALA A 13 4.847 5.764 -14.635 1.00 0.22 H new ATOM 0 HB1 ALA A 13 6.780 7.340 -14.238 1.00 0.30 H new ATOM 0 HB2 ALA A 13 5.241 8.230 -14.319 1.00 0.30 H new ATOM 0 HB3 ALA A 13 5.996 7.899 -12.742 1.00 0.30 H new ATOM 201 N GLN A 14 6.227 5.619 -11.652 1.00 0.33 N ATOM 202 CA GLN A 14 7.073 4.754 -10.796 1.00 0.39 C ATOM 203 C GLN A 14 6.454 3.371 -10.579 1.00 0.38 C ATOM 204 O GLN A 14 7.004 2.558 -9.859 1.00 0.50 O ATOM 205 CB GLN A 14 7.219 5.439 -9.432 1.00 0.43 C ATOM 206 CG GLN A 14 8.688 5.797 -9.191 1.00 1.58 C ATOM 207 CD GLN A 14 9.096 6.922 -10.142 1.00 1.40 C ATOM 208 OE1 GLN A 14 8.632 7.001 -11.261 1.00 3.08 O ATOM 209 NE2 GLN A 14 9.959 7.811 -9.735 1.00 2.05 N ATOM 0 H GLN A 14 5.927 6.496 -11.226 1.00 0.33 H new ATOM 0 HA GLN A 14 8.034 4.615 -11.292 1.00 0.39 H new ATOM 0 HB2 GLN A 14 6.605 6.339 -9.398 1.00 0.43 H new ATOM 0 HB3 GLN A 14 6.861 4.779 -8.642 1.00 0.43 H new ATOM 0 HG2 GLN A 14 8.833 6.109 -8.157 1.00 1.58 H new ATOM 0 HG3 GLN A 14 9.319 4.923 -9.352 1.00 1.58 H new ATOM 0 HE21 GLN A 14 10.351 7.748 -8.796 1.00 2.05 H new ATOM 0 HE22 GLN A 14 10.242 8.569 -10.356 1.00 2.05 H new ATOM 218 N CYS A 15 5.329 3.132 -11.201 1.00 0.26 N ATOM 219 CA CYS A 15 4.660 1.809 -11.044 1.00 0.24 C ATOM 220 C CYS A 15 4.480 1.124 -12.396 1.00 0.23 C ATOM 221 O CYS A 15 3.868 0.082 -12.482 1.00 0.43 O ATOM 222 CB CYS A 15 3.275 2.043 -10.430 1.00 0.24 C ATOM 223 SG CYS A 15 3.149 2.092 -8.625 1.00 0.27 S ATOM 0 H CYS A 15 4.847 3.794 -11.809 1.00 0.26 H new ATOM 0 HA CYS A 15 5.276 1.173 -10.409 1.00 0.24 H new ATOM 0 HB2 CYS A 15 2.892 2.987 -10.818 1.00 0.24 H new ATOM 0 HB3 CYS A 15 2.612 1.257 -10.791 1.00 0.24 H new ATOM 228 N LYS A 16 5.013 1.721 -13.426 1.00 0.31 N ATOM 229 CA LYS A 16 4.875 1.102 -14.770 1.00 0.29 C ATOM 230 C LYS A 16 5.961 0.051 -15.036 1.00 0.28 C ATOM 231 O LYS A 16 5.681 -0.977 -15.617 1.00 0.20 O ATOM 232 CB LYS A 16 4.928 2.210 -15.831 1.00 0.34 C ATOM 233 CG LYS A 16 3.572 2.260 -16.550 1.00 0.37 C ATOM 234 CD LYS A 16 3.516 3.477 -17.475 1.00 0.48 C ATOM 235 CE LYS A 16 2.290 4.320 -17.111 1.00 0.54 C ATOM 236 NZ LYS A 16 1.051 3.495 -17.185 1.00 2.52 N ATOM 0 H LYS A 16 5.531 2.599 -13.395 1.00 0.31 H new ATOM 0 HA LYS A 16 3.918 0.582 -14.816 1.00 0.29 H new ATOM 0 HB2 LYS A 16 5.145 3.171 -15.365 1.00 0.34 H new ATOM 0 HB3 LYS A 16 5.728 2.014 -16.544 1.00 0.34 H new ATOM 0 HG2 LYS A 16 3.423 1.347 -17.127 1.00 0.37 H new ATOM 0 HG3 LYS A 16 2.765 2.311 -15.819 1.00 0.37 H new ATOM 0 HD2 LYS A 16 4.425 4.070 -17.373 1.00 0.48 H new ATOM 0 HD3 LYS A 16 3.458 3.157 -18.516 1.00 0.48 H new ATOM 0 HE2 LYS A 16 2.405 4.725 -16.106 1.00 0.54 H new ATOM 0 HE3 LYS A 16 2.210 5.169 -17.790 1.00 0.54 H new ATOM 0 HZ1 LYS A 16 0.252 4.094 -17.475 1.00 2.52 H new ATOM 0 HZ2 LYS A 16 1.183 2.733 -17.880 1.00 2.52 H new ATOM 0 HZ3 LYS A 16 0.853 3.082 -16.251 1.00 2.52 H new HETATM 250 N HYP A 17 7.187 0.328 -14.640 1.00 0.37 N HETATM 251 CA HYP A 17 8.287 -0.628 -14.851 1.00 0.37 C HETATM 252 C HYP A 17 8.145 -1.770 -13.839 1.00 0.32 C HETATM 253 O HYP A 17 9.025 -2.032 -13.043 1.00 0.42 O HETATM 254 CB HYP A 17 9.574 0.198 -14.590 1.00 0.52 C HETATM 255 CG HYP A 17 9.121 1.588 -14.090 1.00 0.51 C HETATM 256 CD HYP A 17 7.591 1.605 -14.021 1.00 0.48 C HETATM 257 OD1 HYP A 17 9.460 2.493 -15.127 1.00 0.51 O HETATM 0 HD23 HYP A 17 7.177 2.457 -14.560 1.00 0.48 H new HETATM 0 HD22 HYP A 17 7.239 1.678 -12.992 1.00 0.48 H new HETATM 0 HG HYP A 17 9.567 1.827 -13.125 1.00 0.51 H new HETATM 0 HD1 HYP A 17 9.194 3.400 -14.869 1.00 0.51 H new HETATM 0 HB3 HYP A 17 10.204 -0.293 -13.848 1.00 0.52 H new HETATM 0 HB2 HYP A 17 10.166 0.289 -15.501 1.00 0.52 H new HETATM 0 HA HYP A 17 8.297 -1.074 -15.845 1.00 0.37 H new ATOM 265 N GLN A 18 7.020 -2.437 -13.903 1.00 0.20 N ATOM 266 CA GLN A 18 6.765 -3.555 -12.978 1.00 0.24 C ATOM 267 C GLN A 18 6.174 -4.739 -13.712 1.00 0.15 C ATOM 268 O GLN A 18 5.267 -4.598 -14.504 1.00 0.38 O ATOM 269 CB GLN A 18 5.735 -3.086 -11.946 1.00 0.39 C ATOM 270 CG GLN A 18 6.451 -2.743 -10.645 1.00 0.47 C ATOM 271 CD GLN A 18 7.441 -1.611 -10.914 1.00 0.66 C ATOM 272 OE1 GLN A 18 7.118 -0.635 -11.559 1.00 0.79 O ATOM 273 NE2 GLN A 18 8.653 -1.703 -10.447 1.00 0.82 N ATOM 0 H GLN A 18 6.269 -2.245 -14.566 1.00 0.20 H new ATOM 0 HA GLN A 18 7.705 -3.854 -12.514 1.00 0.24 H new ATOM 0 HB2 GLN A 18 5.198 -2.214 -12.320 1.00 0.39 H new ATOM 0 HB3 GLN A 18 4.994 -3.867 -11.773 1.00 0.39 H new ATOM 0 HG2 GLN A 18 5.730 -2.442 -9.885 1.00 0.47 H new ATOM 0 HG3 GLN A 18 6.974 -3.618 -10.259 1.00 0.47 H new ATOM 0 HE21 GLN A 18 8.930 -2.521 -9.904 1.00 0.82 H new ATOM 0 HE22 GLN A 18 9.326 -0.957 -10.624 1.00 0.82 H new ATOM 282 N ARG A 19 6.721 -5.880 -13.443 1.00 0.33 N ATOM 283 CA ARG A 19 6.217 -7.108 -14.104 1.00 0.23 C ATOM 284 C ARG A 19 4.695 -7.188 -13.966 1.00 0.19 C ATOM 285 O ARG A 19 4.033 -7.837 -14.750 1.00 0.19 O ATOM 286 CB ARG A 19 6.844 -8.324 -13.410 1.00 0.35 C ATOM 287 CG ARG A 19 8.365 -8.155 -13.373 1.00 1.03 C ATOM 288 CD ARG A 19 9.000 -9.408 -12.766 1.00 1.14 C ATOM 289 NE ARG A 19 8.806 -10.554 -13.696 1.00 1.32 N ATOM 290 CZ ARG A 19 9.813 -10.984 -14.405 1.00 1.86 C ATOM 291 NH1 ARG A 19 10.982 -11.101 -13.839 1.00 2.50 N ATOM 292 NH2 ARG A 19 9.619 -11.275 -15.661 1.00 2.35 N ATOM 0 H ARG A 19 7.496 -6.019 -12.794 1.00 0.33 H new ATOM 0 HA ARG A 19 6.480 -7.090 -15.162 1.00 0.23 H new ATOM 0 HB2 ARG A 19 6.452 -8.422 -12.397 1.00 0.35 H new ATOM 0 HB3 ARG A 19 6.581 -9.238 -13.943 1.00 0.35 H new ATOM 0 HG2 ARG A 19 8.748 -7.991 -14.380 1.00 1.03 H new ATOM 0 HG3 ARG A 19 8.630 -7.277 -12.784 1.00 1.03 H new ATOM 0 HD2 ARG A 19 10.063 -9.243 -12.590 1.00 1.14 H new ATOM 0 HD3 ARG A 19 8.547 -9.628 -11.799 1.00 1.14 H new ATOM 0 HE ARG A 19 7.892 -11.000 -13.778 1.00 1.32 H new ATOM 0 HH11 ARG A 19 11.099 -10.858 -12.855 1.00 2.50 H new ATOM 0 HH12 ARG A 19 11.779 -11.436 -14.380 1.00 2.50 H new ATOM 0 HH21 ARG A 19 8.692 -11.165 -16.073 1.00 2.35 H new ATOM 0 HH22 ARG A 19 10.394 -11.613 -16.232 1.00 2.35 H new ATOM 306 N CYS A 20 4.167 -6.526 -12.964 1.00 0.31 N ATOM 307 CA CYS A 20 2.689 -6.556 -12.765 1.00 0.44 C ATOM 308 C CYS A 20 2.023 -5.447 -13.573 1.00 0.48 C ATOM 309 O CYS A 20 0.882 -5.100 -13.339 1.00 0.78 O ATOM 310 CB CYS A 20 2.381 -6.332 -11.280 1.00 0.62 C ATOM 311 SG CYS A 20 2.769 -4.707 -10.581 1.00 0.56 S ATOM 0 H CYS A 20 4.690 -5.974 -12.285 1.00 0.31 H new ATOM 0 HA CYS A 20 2.307 -7.522 -13.095 1.00 0.44 H new ATOM 0 HB2 CYS A 20 1.319 -6.520 -11.125 1.00 0.62 H new ATOM 0 HB3 CYS A 20 2.924 -7.083 -10.707 1.00 0.62 H new ATOM 316 N CYS A 21 2.753 -4.920 -14.518 1.00 0.26 N ATOM 317 CA CYS A 21 2.205 -3.828 -15.366 1.00 0.42 C ATOM 318 C CYS A 21 2.639 -4.013 -16.817 1.00 0.50 C ATOM 319 O CYS A 21 1.815 -4.155 -17.699 1.00 0.63 O ATOM 320 CB CYS A 21 2.758 -2.497 -14.848 1.00 0.44 C ATOM 321 SG CYS A 21 2.462 -2.114 -13.106 1.00 0.43 S ATOM 0 H CYS A 21 3.708 -5.201 -14.739 1.00 0.26 H new ATOM 0 HA CYS A 21 1.116 -3.843 -15.320 1.00 0.42 H new ATOM 0 HB2 CYS A 21 3.834 -2.486 -15.020 1.00 0.44 H new ATOM 0 HB3 CYS A 21 2.331 -1.695 -15.450 1.00 0.44 H new ATOM 326 N ALA A 22 3.927 -4.007 -17.036 1.00 0.45 N ATOM 327 CA ALA A 22 4.432 -4.181 -18.423 1.00 0.61 C ATOM 328 C ALA A 22 4.691 -5.656 -18.716 1.00 1.14 C ATOM 329 O ALA A 22 4.184 -6.218 -19.668 1.00 1.58 O ATOM 330 CB ALA A 22 5.755 -3.417 -18.559 1.00 0.44 C ATOM 0 H ALA A 22 4.643 -3.890 -16.319 1.00 0.45 H new ATOM 0 HA ALA A 22 3.688 -3.803 -19.124 1.00 0.61 H new ATOM 0 HB1 ALA A 22 6.140 -3.534 -19.572 1.00 0.44 H new ATOM 0 HB2 ALA A 22 5.587 -2.360 -18.354 1.00 0.44 H new ATOM 0 HB3 ALA A 22 6.479 -3.814 -17.847 1.00 0.44 H new HETATM 336 N NH2 A 23 5.483 -6.321 -17.922 1.00 3.25 N TER 339 NH2 A 23