USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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+ -178:sc= -1.53 (180deg=-1.62) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0355 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= -0.253 (180deg=-1.37!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HYP OD1 : rot 171:sc= 0.00992 USER MOD Single : A 18 GLN : amide:sc= -2.63! C(o=-2.6!,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.034 -0.310 -0.078 1.00 0.32 N ATOM 2 CA ARG A 1 0.345 0.811 -1.003 1.00 0.85 C ATOM 3 C ARG A 1 1.406 0.382 -2.011 1.00 0.55 C ATOM 4 O ARG A 1 2.586 0.421 -1.727 1.00 0.81 O ATOM 5 CB ARG A 1 0.888 2.007 -0.217 1.00 2.03 C ATOM 6 CG ARG A 1 -0.026 2.283 0.979 1.00 2.62 C ATOM 7 CD ARG A 1 0.558 1.613 2.228 1.00 4.74 C ATOM 8 NE ARG A 1 1.781 2.354 2.651 1.00 5.86 N ATOM 9 CZ ARG A 1 2.427 1.966 3.716 1.00 6.06 C ATOM 10 NH1 ARG A 1 1.882 1.069 4.490 1.00 5.65 N ATOM 11 NH2 ARG A 1 3.598 2.485 3.970 1.00 6.70 N ATOM 0 H1 ARG A 1 -0.714 -0.018 0.583 1.00 0.32 H new ATOM 0 H2 ARG A 1 -0.290 -1.132 -0.626 1.00 0.32 H new ATOM 0 H3 ARG A 1 0.888 -0.565 0.457 1.00 0.32 H new ATOM 0 HA ARG A 1 -0.573 1.088 -1.521 1.00 0.85 H new ATOM 0 HB2 ARG A 1 1.902 1.802 0.125 1.00 2.03 H new ATOM 0 HB3 ARG A 1 0.940 2.886 -0.860 1.00 2.03 H new ATOM 0 HG2 ARG A 1 -0.120 3.357 1.139 1.00 2.62 H new ATOM 0 HG3 ARG A 1 -1.028 1.901 0.782 1.00 2.62 H new ATOM 0 HD2 ARG A 1 -0.178 1.611 3.032 1.00 4.74 H new ATOM 0 HD3 ARG A 1 0.803 0.572 2.017 1.00 4.74 H new ATOM 0 HE ARG A 1 2.109 3.156 2.113 1.00 5.86 H new ATOM 0 HH11 ARG A 1 0.966 0.684 4.258 1.00 5.65 H new ATOM 0 HH12 ARG A 1 2.371 0.753 5.327 1.00 5.65 H new ATOM 0 HH21 ARG A 1 3.994 3.183 3.340 1.00 6.70 H new ATOM 0 HH22 ARG A 1 4.116 2.193 4.798 1.00 6.70 H new ATOM 27 N ASP A 2 0.966 -0.005 -3.175 1.00 0.48 N ATOM 28 CA ASP A 2 1.938 -0.442 -4.214 1.00 0.15 C ATOM 29 C ASP A 2 1.324 -0.407 -5.602 1.00 0.38 C ATOM 30 O ASP A 2 0.220 0.063 -5.791 1.00 0.98 O ATOM 31 CB ASP A 2 2.387 -1.870 -3.893 1.00 0.36 C ATOM 32 CG ASP A 2 3.862 -1.858 -3.481 1.00 0.56 C ATOM 33 OD1 ASP A 2 4.216 -0.938 -2.764 1.00 0.39 O ATOM 34 OD2 ASP A 2 4.551 -2.769 -3.912 1.00 1.38 O ATOM 0 H ASP A 2 -0.016 -0.038 -3.450 1.00 0.48 H new ATOM 0 HA ASP A 2 2.787 0.242 -4.207 1.00 0.15 H new ATOM 0 HB2 ASP A 2 1.777 -2.283 -3.090 1.00 0.36 H new ATOM 0 HB3 ASP A 2 2.246 -2.512 -4.763 1.00 0.36 H new ATOM 39 N CYS A 3 2.057 -0.912 -6.549 1.00 0.49 N ATOM 40 CA CYS A 3 1.543 -0.918 -7.933 1.00 0.64 C ATOM 41 C CYS A 3 0.729 -2.160 -8.245 1.00 0.59 C ATOM 42 O CYS A 3 -0.198 -2.105 -9.030 1.00 0.78 O ATOM 43 CB CYS A 3 2.743 -0.894 -8.877 1.00 0.75 C ATOM 44 SG CYS A 3 4.217 -0.051 -8.267 1.00 0.70 S ATOM 0 H CYS A 3 2.984 -1.318 -6.422 1.00 0.49 H new ATOM 0 HA CYS A 3 0.894 -0.051 -8.056 1.00 0.64 H new ATOM 0 HB2 CYS A 3 3.011 -1.923 -9.117 1.00 0.75 H new ATOM 0 HB3 CYS A 3 2.437 -0.419 -9.809 1.00 0.75 H new ATOM 49 N CYS A 4 1.101 -3.254 -7.640 1.00 0.38 N ATOM 50 CA CYS A 4 0.358 -4.508 -7.897 1.00 0.36 C ATOM 51 C CYS A 4 -0.166 -5.140 -6.614 1.00 0.33 C ATOM 52 O CYS A 4 -1.073 -5.946 -6.655 1.00 0.30 O ATOM 53 CB CYS A 4 1.298 -5.480 -8.600 1.00 0.29 C ATOM 54 SG CYS A 4 3.019 -4.989 -8.850 1.00 0.37 S ATOM 0 H CYS A 4 1.880 -3.329 -6.986 1.00 0.38 H new ATOM 0 HA CYS A 4 -0.508 -4.278 -8.517 1.00 0.36 H new ATOM 0 HB2 CYS A 4 1.298 -6.410 -8.032 1.00 0.29 H new ATOM 0 HB3 CYS A 4 0.872 -5.704 -9.578 1.00 0.29 H new ATOM 59 N THR A 5 0.396 -4.787 -5.494 1.00 0.47 N ATOM 60 CA THR A 5 -0.118 -5.399 -4.249 1.00 0.49 C ATOM 61 C THR A 5 -1.433 -4.689 -3.896 1.00 0.45 C ATOM 62 O THR A 5 -1.531 -3.490 -4.048 1.00 0.56 O ATOM 63 CB THR A 5 0.885 -5.164 -3.110 1.00 0.73 C ATOM 64 OG1 THR A 5 2.155 -5.109 -3.731 1.00 0.79 O ATOM 65 CG2 THR A 5 0.975 -6.360 -2.143 1.00 0.84 C ATOM 0 H THR A 5 1.164 -4.123 -5.390 1.00 0.47 H new ATOM 0 HA THR A 5 -0.268 -6.470 -4.384 1.00 0.49 H new ATOM 0 HB THR A 5 0.582 -4.274 -2.558 1.00 0.73 H new ATOM 0 HG1 THR A 5 2.845 -4.958 -3.052 1.00 0.79 H new ATOM 0 HG21 THR A 5 1.698 -6.140 -1.358 1.00 0.84 H new ATOM 0 HG22 THR A 5 -0.002 -6.541 -1.696 1.00 0.84 H new ATOM 0 HG23 THR A 5 1.293 -7.247 -2.690 1.00 0.84 H new HETATM 73 N HYP A 6 -2.421 -5.410 -3.427 1.00 0.40 N HETATM 74 CA HYP A 6 -3.705 -4.778 -3.074 1.00 0.56 C HETATM 75 C HYP A 6 -3.499 -3.648 -2.041 1.00 0.80 C HETATM 76 O HYP A 6 -2.967 -3.907 -0.979 1.00 0.89 O HETATM 77 CB HYP A 6 -4.522 -5.913 -2.423 1.00 0.61 C HETATM 78 CG HYP A 6 -3.598 -7.152 -2.354 1.00 0.38 C HETATM 79 CD HYP A 6 -2.351 -6.862 -3.174 1.00 0.29 C HETATM 80 OD1 HYP A 6 -4.282 -8.187 -3.045 1.00 0.41 O HETATM 0 HD23 HYP A 6 -2.344 -7.430 -4.105 1.00 0.29 H new HETATM 0 HD22 HYP A 6 -1.445 -7.129 -2.631 1.00 0.29 H new HETATM 0 HG HYP A 6 -3.349 -7.405 -1.323 1.00 0.38 H new HETATM 0 HD1 HYP A 6 -3.738 -9.002 -3.035 1.00 0.41 H new HETATM 0 HB3 HYP A 6 -4.856 -5.625 -1.426 1.00 0.61 H new HETATM 0 HB2 HYP A 6 -5.415 -6.130 -3.008 1.00 0.61 H new HETATM 0 HA HYP A 6 -4.190 -4.335 -3.944 1.00 0.56 H new HETATM 88 N HYP A 7 -3.906 -2.414 -2.329 1.00 0.94 N HETATM 89 CA HYP A 7 -4.553 -1.977 -3.601 1.00 0.86 C HETATM 90 C HYP A 7 -3.535 -1.872 -4.742 1.00 0.62 C HETATM 91 O HYP A 7 -2.438 -1.383 -4.551 1.00 0.83 O HETATM 92 CB HYP A 7 -5.086 -0.564 -3.290 1.00 1.08 C HETATM 93 CG HYP A 7 -4.537 -0.158 -1.908 1.00 1.30 C HETATM 94 CD HYP A 7 -3.754 -1.338 -1.330 1.00 1.24 C HETATM 95 OD1 HYP A 7 -5.674 -0.018 -1.071 1.00 1.55 O HETATM 0 HD23 HYP A 7 -4.150 -1.639 -0.360 1.00 1.24 H new HETATM 0 HD22 HYP A 7 -2.705 -1.082 -1.180 1.00 1.24 H new HETATM 0 HG HYP A 7 -3.919 0.738 -1.976 1.00 1.30 H new HETATM 0 HD1 HYP A 7 -5.387 0.240 -0.170 1.00 1.55 H new HETATM 0 HB3 HYP A 7 -4.765 0.144 -4.054 1.00 1.08 H new HETATM 0 HB2 HYP A 7 -6.176 -0.557 -3.287 1.00 1.08 H new HETATM 0 HA HYP A 7 -5.321 -2.683 -3.917 1.00 0.86 H new ATOM 103 N LYS A 8 -3.916 -2.311 -5.912 1.00 0.41 N ATOM 104 CA LYS A 8 -2.969 -2.238 -7.067 1.00 0.17 C ATOM 105 C LYS A 8 -2.984 -0.848 -7.712 1.00 0.35 C ATOM 106 O LYS A 8 -4.029 -0.244 -7.845 1.00 0.78 O ATOM 107 CB LYS A 8 -3.414 -3.264 -8.114 1.00 0.44 C ATOM 108 CG LYS A 8 -3.741 -4.586 -7.414 1.00 0.84 C ATOM 109 CD LYS A 8 -3.408 -5.749 -8.351 1.00 1.19 C ATOM 110 CE LYS A 8 -4.235 -5.613 -9.626 1.00 1.86 C ATOM 111 NZ LYS A 8 -4.766 -6.941 -10.041 1.00 1.38 N ATOM 0 H LYS A 8 -4.830 -2.713 -6.119 1.00 0.41 H new ATOM 0 HA LYS A 8 -1.960 -2.442 -6.708 1.00 0.17 H new ATOM 0 HB2 LYS A 8 -4.288 -2.897 -8.652 1.00 0.44 H new ATOM 0 HB3 LYS A 8 -2.626 -3.414 -8.852 1.00 0.44 H new ATOM 0 HG2 LYS A 8 -3.169 -4.673 -6.490 1.00 0.84 H new ATOM 0 HG3 LYS A 8 -4.796 -4.615 -7.140 1.00 0.84 H new ATOM 0 HD2 LYS A 8 -2.345 -5.747 -8.590 1.00 1.19 H new ATOM 0 HD3 LYS A 8 -3.623 -6.699 -7.862 1.00 1.19 H new ATOM 0 HE2 LYS A 8 -5.059 -4.919 -9.461 1.00 1.86 H new ATOM 0 HE3 LYS A 8 -3.621 -5.194 -10.423 1.00 1.86 H new ATOM 0 HZ1 LYS A 8 -5.327 -6.834 -10.910 1.00 1.38 H new ATOM 0 HZ2 LYS A 8 -3.974 -7.592 -10.218 1.00 1.38 H new ATOM 0 HZ3 LYS A 8 -5.368 -7.326 -9.285 1.00 1.38 H new ATOM 125 N LYS A 9 -1.826 -0.373 -8.118 1.00 0.30 N ATOM 126 CA LYS A 9 -1.776 0.978 -8.754 1.00 0.61 C ATOM 127 C LYS A 9 -0.703 1.083 -9.845 1.00 0.48 C ATOM 128 O LYS A 9 0.329 1.686 -9.630 1.00 0.38 O ATOM 129 CB LYS A 9 -1.424 2.009 -7.673 1.00 0.99 C ATOM 130 CG LYS A 9 -2.296 1.786 -6.438 1.00 2.17 C ATOM 131 CD LYS A 9 -2.156 2.999 -5.515 1.00 1.13 C ATOM 132 CE LYS A 9 -2.630 2.635 -4.107 1.00 3.64 C ATOM 133 NZ LYS A 9 -2.314 3.739 -3.159 1.00 3.09 N ATOM 0 H LYS A 9 -0.931 -0.855 -8.037 1.00 0.30 H new ATOM 0 HA LYS A 9 -2.750 1.156 -9.210 1.00 0.61 H new ATOM 0 HB2 LYS A 9 -0.371 1.923 -7.406 1.00 0.99 H new ATOM 0 HB3 LYS A 9 -1.574 3.018 -8.058 1.00 0.99 H new ATOM 0 HG2 LYS A 9 -3.338 1.651 -6.730 1.00 2.17 H new ATOM 0 HG3 LYS A 9 -1.990 0.878 -5.918 1.00 2.17 H new ATOM 0 HD2 LYS A 9 -1.117 3.327 -5.486 1.00 1.13 H new ATOM 0 HD3 LYS A 9 -2.743 3.832 -5.902 1.00 1.13 H new ATOM 0 HE2 LYS A 9 -3.704 2.447 -4.114 1.00 3.64 H new ATOM 0 HE3 LYS A 9 -2.147 1.714 -3.779 1.00 3.64 H new ATOM 0 HZ1 LYS A 9 -2.640 3.482 -2.206 1.00 3.09 H new ATOM 0 HZ2 LYS A 9 -1.286 3.899 -3.142 1.00 3.09 H new ATOM 0 HZ3 LYS A 9 -2.795 4.609 -3.466 1.00 3.09 H new ATOM 147 N CYS A 10 -0.955 0.511 -10.995 1.00 0.55 N ATOM 148 CA CYS A 10 0.069 0.602 -12.076 1.00 0.40 C ATOM 149 C CYS A 10 -0.216 1.825 -12.942 1.00 0.41 C ATOM 150 O CYS A 10 0.392 2.023 -13.975 1.00 0.36 O ATOM 151 CB CYS A 10 -0.004 -0.638 -12.980 1.00 0.41 C ATOM 152 SG CYS A 10 0.719 -2.180 -12.366 1.00 0.44 S ATOM 0 H CYS A 10 -1.805 -0.003 -11.228 1.00 0.55 H new ATOM 0 HA CYS A 10 1.054 0.673 -11.614 1.00 0.40 H new ATOM 0 HB2 CYS A 10 -1.054 -0.827 -13.204 1.00 0.41 H new ATOM 0 HB3 CYS A 10 0.484 -0.393 -13.923 1.00 0.41 H new ATOM 157 N LYS A 11 -1.144 2.621 -12.492 1.00 0.49 N ATOM 158 CA LYS A 11 -1.506 3.842 -13.257 1.00 0.52 C ATOM 159 C LYS A 11 -0.483 4.947 -13.035 1.00 0.45 C ATOM 160 O LYS A 11 -0.813 6.117 -13.076 1.00 0.46 O ATOM 161 CB LYS A 11 -2.855 4.336 -12.735 1.00 0.62 C ATOM 162 CG LYS A 11 -3.964 3.385 -13.196 1.00 1.34 C ATOM 163 CD LYS A 11 -4.457 3.817 -14.580 1.00 2.46 C ATOM 164 CE LYS A 11 -4.946 2.586 -15.345 1.00 3.18 C ATOM 165 NZ LYS A 11 -3.843 1.596 -15.507 1.00 5.57 N ATOM 0 H LYS A 11 -1.667 2.478 -11.628 1.00 0.49 H new ATOM 0 HA LYS A 11 -1.541 3.601 -14.319 1.00 0.52 H new ATOM 0 HB2 LYS A 11 -2.837 4.390 -11.646 1.00 0.62 H new ATOM 0 HB3 LYS A 11 -3.051 5.344 -13.101 1.00 0.62 H new ATOM 0 HG2 LYS A 11 -3.590 2.362 -13.233 1.00 1.34 H new ATOM 0 HG3 LYS A 11 -4.789 3.397 -12.483 1.00 1.34 H new ATOM 0 HD2 LYS A 11 -5.264 4.543 -14.482 1.00 2.46 H new ATOM 0 HD3 LYS A 11 -3.653 4.306 -15.130 1.00 2.46 H new ATOM 0 HE2 LYS A 11 -5.778 2.127 -14.812 1.00 3.18 H new ATOM 0 HE3 LYS A 11 -5.320 2.885 -16.324 1.00 3.18 H new ATOM 0 HZ1 LYS A 11 -3.966 1.083 -16.403 1.00 5.57 H new ATOM 0 HZ2 LYS A 11 -2.929 2.093 -15.515 1.00 5.57 H new ATOM 0 HZ3 LYS A 11 -3.864 0.921 -14.716 1.00 5.57 H new ATOM 179 N ASP A 12 0.734 4.554 -12.798 1.00 0.37 N ATOM 180 CA ASP A 12 1.798 5.575 -12.567 1.00 0.30 C ATOM 181 C ASP A 12 3.124 5.165 -13.211 1.00 0.15 C ATOM 182 O ASP A 12 3.471 4.001 -13.237 1.00 0.19 O ATOM 183 CB ASP A 12 2.005 5.715 -11.053 1.00 0.36 C ATOM 184 CG ASP A 12 1.194 6.907 -10.537 1.00 0.64 C ATOM 185 OD1 ASP A 12 -0.016 6.838 -10.675 1.00 1.05 O ATOM 186 OD2 ASP A 12 1.831 7.819 -10.035 1.00 0.71 O ATOM 0 H ASP A 12 1.040 3.582 -12.754 1.00 0.37 H new ATOM 0 HA ASP A 12 1.482 6.516 -13.017 1.00 0.30 H new ATOM 0 HB2 ASP A 12 1.693 4.802 -10.546 1.00 0.36 H new ATOM 0 HB3 ASP A 12 3.063 5.857 -10.831 1.00 0.36 H new ATOM 191 N ARG A 13 3.839 6.141 -13.714 1.00 0.23 N ATOM 192 CA ARG A 13 5.146 5.840 -14.363 1.00 0.20 C ATOM 193 C ARG A 13 6.139 5.262 -13.359 1.00 0.14 C ATOM 194 O ARG A 13 7.050 4.555 -13.729 1.00 0.32 O ATOM 195 CB ARG A 13 5.736 7.136 -14.940 1.00 0.30 C ATOM 196 CG ARG A 13 5.235 8.338 -14.134 1.00 0.96 C ATOM 197 CD ARG A 13 6.075 9.566 -14.495 1.00 0.62 C ATOM 198 NE ARG A 13 5.998 9.783 -15.967 1.00 0.82 N ATOM 199 CZ ARG A 13 6.051 10.998 -16.438 1.00 1.56 C ATOM 200 NH1 ARG A 13 5.195 11.880 -16.001 1.00 1.58 N ATOM 201 NH2 ARG A 13 6.957 11.289 -17.330 1.00 2.77 N ATOM 0 H ARG A 13 3.574 7.126 -13.702 1.00 0.23 H new ATOM 0 HA ARG A 13 4.973 5.108 -15.152 1.00 0.20 H new ATOM 0 HB2 ARG A 13 6.825 7.095 -14.911 1.00 0.30 H new ATOM 0 HB3 ARG A 13 5.449 7.243 -15.986 1.00 0.30 H new ATOM 0 HG2 ARG A 13 4.183 8.525 -14.351 1.00 0.96 H new ATOM 0 HG3 ARG A 13 5.309 8.132 -13.066 1.00 0.96 H new ATOM 0 HD2 ARG A 13 5.708 10.444 -13.964 1.00 0.62 H new ATOM 0 HD3 ARG A 13 7.111 9.418 -14.189 1.00 0.62 H new ATOM 0 HE ARG A 13 5.905 8.989 -16.600 1.00 0.82 H new ATOM 0 HH11 ARG A 13 4.500 11.614 -15.303 1.00 1.58 H new ATOM 0 HH12 ARG A 13 5.220 12.835 -16.357 1.00 1.58 H new ATOM 0 HH21 ARG A 13 7.609 10.572 -17.648 1.00 2.77 H new ATOM 0 HH22 ARG A 13 7.014 12.234 -17.710 1.00 2.77 H new ATOM 215 N GLN A 14 5.961 5.595 -12.111 1.00 0.16 N ATOM 216 CA GLN A 14 6.892 5.066 -11.079 1.00 0.33 C ATOM 217 C GLN A 14 6.314 3.785 -10.492 1.00 0.38 C ATOM 218 O GLN A 14 6.617 3.399 -9.380 1.00 0.52 O ATOM 219 CB GLN A 14 7.033 6.106 -9.964 1.00 0.42 C ATOM 220 CG GLN A 14 8.518 6.368 -9.684 1.00 0.52 C ATOM 221 CD GLN A 14 8.670 6.983 -8.294 1.00 0.80 C ATOM 222 OE1 GLN A 14 8.194 8.070 -8.026 1.00 0.53 O ATOM 223 NE2 GLN A 14 9.325 6.320 -7.382 1.00 2.22 N ATOM 0 H GLN A 14 5.219 6.204 -11.765 1.00 0.16 H new ATOM 0 HA GLN A 14 7.865 4.860 -11.526 1.00 0.33 H new ATOM 0 HB2 GLN A 14 6.539 7.033 -10.254 1.00 0.42 H new ATOM 0 HB3 GLN A 14 6.540 5.752 -9.059 1.00 0.42 H new ATOM 0 HG2 GLN A 14 9.081 5.437 -9.746 1.00 0.52 H new ATOM 0 HG3 GLN A 14 8.929 7.039 -10.438 1.00 0.52 H new ATOM 0 HE21 GLN A 14 9.725 5.408 -7.603 1.00 2.22 H new ATOM 0 HE22 GLN A 14 9.437 6.713 -6.447 1.00 2.22 H new ATOM 232 N CYS A 15 5.484 3.160 -11.271 1.00 0.26 N ATOM 233 CA CYS A 15 4.840 1.903 -10.842 1.00 0.29 C ATOM 234 C CYS A 15 4.445 1.120 -12.078 1.00 0.14 C ATOM 235 O CYS A 15 3.588 0.266 -12.037 1.00 0.07 O ATOM 236 CB CYS A 15 3.596 2.278 -10.032 1.00 0.38 C ATOM 237 SG CYS A 15 3.650 1.883 -8.271 1.00 0.64 S ATOM 0 H CYS A 15 5.222 3.477 -12.205 1.00 0.26 H new ATOM 0 HA CYS A 15 5.510 1.293 -10.235 1.00 0.29 H new ATOM 0 HB2 CYS A 15 3.426 3.349 -10.139 1.00 0.38 H new ATOM 0 HB3 CYS A 15 2.735 1.774 -10.471 1.00 0.38 H new ATOM 242 N LYS A 16 5.099 1.452 -13.163 1.00 0.19 N ATOM 243 CA LYS A 16 4.824 0.775 -14.451 1.00 0.30 C ATOM 244 C LYS A 16 5.987 -0.116 -14.947 1.00 0.47 C ATOM 245 O LYS A 16 5.753 -1.149 -15.543 1.00 0.49 O ATOM 246 CB LYS A 16 4.576 1.853 -15.516 1.00 0.40 C ATOM 247 CG LYS A 16 3.406 1.428 -16.405 1.00 0.82 C ATOM 248 CD LYS A 16 3.143 2.519 -17.444 1.00 0.94 C ATOM 249 CE LYS A 16 1.794 3.178 -17.145 1.00 1.04 C ATOM 250 NZ LYS A 16 1.487 4.230 -18.154 1.00 1.15 N ATOM 0 H LYS A 16 5.819 2.173 -13.204 1.00 0.19 H new ATOM 0 HA LYS A 16 3.962 0.127 -14.291 1.00 0.30 H new ATOM 0 HB2 LYS A 16 4.356 2.808 -15.039 1.00 0.40 H new ATOM 0 HB3 LYS A 16 5.472 1.997 -16.119 1.00 0.40 H new ATOM 0 HG2 LYS A 16 3.634 0.484 -16.901 1.00 0.82 H new ATOM 0 HG3 LYS A 16 2.515 1.263 -15.800 1.00 0.82 H new ATOM 0 HD2 LYS A 16 3.939 3.263 -17.418 1.00 0.94 H new ATOM 0 HD3 LYS A 16 3.139 2.091 -18.446 1.00 0.94 H new ATOM 0 HE2 LYS A 16 1.007 2.424 -17.147 1.00 1.04 H new ATOM 0 HE3 LYS A 16 1.811 3.618 -16.148 1.00 1.04 H new ATOM 0 HZ1 LYS A 16 0.568 4.665 -17.934 1.00 1.15 H new ATOM 0 HZ2 LYS A 16 2.229 4.959 -18.133 1.00 1.15 H new ATOM 0 HZ3 LYS A 16 1.449 3.802 -19.101 1.00 1.15 H new HETATM 264 N HYP A 17 7.220 0.290 -14.704 1.00 0.65 N HETATM 265 CA HYP A 17 8.391 -0.494 -15.145 1.00 0.83 C HETATM 266 C HYP A 17 8.521 -1.834 -14.429 1.00 0.66 C HETATM 267 O HYP A 17 9.575 -2.438 -14.452 1.00 0.63 O HETATM 268 CB HYP A 17 9.608 0.391 -14.817 1.00 1.14 C HETATM 269 CG HYP A 17 9.063 1.702 -14.214 1.00 1.04 C HETATM 270 CD HYP A 17 7.558 1.539 -13.995 1.00 0.72 C HETATM 271 OD1 HYP A 17 9.198 2.677 -15.239 1.00 1.16 O HETATM 0 HD23 HYP A 17 7.003 2.387 -14.397 1.00 0.72 H new HETATM 0 HD22 HYP A 17 7.315 1.473 -12.934 1.00 0.72 H new HETATM 0 HG HYP A 17 9.575 1.961 -13.287 1.00 1.04 H new HETATM 0 HD1 HYP A 17 8.737 3.499 -14.971 1.00 1.16 H new HETATM 0 HB3 HYP A 17 10.271 -0.111 -14.113 1.00 1.14 H new HETATM 0 HB2 HYP A 17 10.191 0.593 -15.715 1.00 1.14 H new HETATM 0 HA HYP A 17 8.302 -0.739 -16.203 1.00 0.83 H new ATOM 279 N GLN A 18 7.465 -2.285 -13.809 1.00 0.59 N ATOM 280 CA GLN A 18 7.559 -3.580 -13.111 1.00 0.47 C ATOM 281 C GLN A 18 7.192 -4.681 -14.068 1.00 0.26 C ATOM 282 O GLN A 18 7.103 -4.493 -15.264 1.00 0.46 O ATOM 283 CB GLN A 18 6.565 -3.675 -11.935 1.00 0.58 C ATOM 284 CG GLN A 18 6.111 -2.302 -11.468 1.00 1.24 C ATOM 285 CD GLN A 18 7.275 -1.569 -10.796 1.00 1.09 C ATOM 286 OE1 GLN A 18 7.183 -0.402 -10.472 1.00 1.82 O ATOM 287 NE2 GLN A 18 8.385 -2.218 -10.566 1.00 1.35 N ATOM 0 H GLN A 18 6.560 -1.817 -13.760 1.00 0.59 H new ATOM 0 HA GLN A 18 8.579 -3.671 -12.739 1.00 0.47 H new ATOM 0 HB2 GLN A 18 5.697 -4.261 -12.239 1.00 0.58 H new ATOM 0 HB3 GLN A 18 7.033 -4.205 -11.105 1.00 0.58 H new ATOM 0 HG2 GLN A 18 5.746 -1.722 -12.316 1.00 1.24 H new ATOM 0 HG3 GLN A 18 5.281 -2.402 -10.769 1.00 1.24 H new ATOM 0 HE21 GLN A 18 8.468 -3.198 -10.836 1.00 1.35 H new ATOM 0 HE22 GLN A 18 9.169 -1.745 -10.116 1.00 1.35 H new ATOM 296 N ARG A 19 6.978 -5.801 -13.491 1.00 0.24 N ATOM 297 CA ARG A 19 6.602 -6.995 -14.288 1.00 0.22 C ATOM 298 C ARG A 19 5.108 -7.248 -14.152 1.00 0.35 C ATOM 299 O ARG A 19 4.533 -8.042 -14.871 1.00 0.40 O ATOM 300 CB ARG A 19 7.360 -8.213 -13.751 1.00 0.39 C ATOM 301 CG ARG A 19 7.882 -9.026 -14.937 1.00 0.67 C ATOM 302 CD ARG A 19 8.517 -10.328 -14.433 1.00 0.96 C ATOM 303 NE ARG A 19 7.948 -11.473 -15.202 1.00 2.10 N ATOM 304 CZ ARG A 19 7.015 -12.208 -14.660 1.00 4.54 C ATOM 305 NH1 ARG A 19 5.953 -11.626 -14.176 1.00 6.32 N ATOM 306 NH2 ARG A 19 7.178 -13.505 -14.622 1.00 5.16 N ATOM 0 H ARG A 19 7.045 -5.957 -12.485 1.00 0.24 H new ATOM 0 HA ARG A 19 6.853 -6.827 -15.335 1.00 0.22 H new ATOM 0 HB2 ARG A 19 8.188 -7.894 -13.118 1.00 0.39 H new ATOM 0 HB3 ARG A 19 6.703 -8.825 -13.133 1.00 0.39 H new ATOM 0 HG2 ARG A 19 7.066 -9.250 -15.624 1.00 0.67 H new ATOM 0 HG3 ARG A 19 8.616 -8.444 -15.494 1.00 0.67 H new ATOM 0 HD2 ARG A 19 9.599 -10.292 -14.557 1.00 0.96 H new ATOM 0 HD3 ARG A 19 8.322 -10.455 -13.368 1.00 0.96 H new ATOM 0 HE ARG A 19 8.285 -11.680 -16.142 1.00 2.10 H new ATOM 0 HH11 ARG A 19 5.861 -10.611 -14.224 1.00 6.32 H new ATOM 0 HH12 ARG A 19 5.215 -12.185 -13.749 1.00 6.32 H new ATOM 0 HH21 ARG A 19 8.022 -13.925 -15.011 1.00 5.16 H new ATOM 0 HH22 ARG A 19 6.461 -14.097 -14.203 1.00 5.16 H new ATOM 320 N CYS A 20 4.511 -6.550 -13.225 1.00 0.45 N ATOM 321 CA CYS A 20 3.055 -6.718 -13.001 1.00 0.61 C ATOM 322 C CYS A 20 2.239 -5.710 -13.810 1.00 0.62 C ATOM 323 O CYS A 20 1.035 -5.827 -13.915 1.00 0.72 O ATOM 324 CB CYS A 20 2.791 -6.477 -11.516 1.00 0.72 C ATOM 325 SG CYS A 20 3.194 -4.830 -10.862 1.00 0.64 S ATOM 0 H CYS A 20 4.971 -5.873 -12.616 1.00 0.45 H new ATOM 0 HA CYS A 20 2.759 -7.719 -13.315 1.00 0.61 H new ATOM 0 HB2 CYS A 20 1.735 -6.668 -11.324 1.00 0.72 H new ATOM 0 HB3 CYS A 20 3.357 -7.215 -10.947 1.00 0.72 H new ATOM 330 N CYS A 21 2.917 -4.742 -14.363 1.00 0.54 N ATOM 331 CA CYS A 21 2.217 -3.705 -15.171 1.00 0.59 C ATOM 332 C CYS A 21 2.568 -3.857 -16.652 1.00 0.59 C ATOM 333 O CYS A 21 1.747 -4.259 -17.451 1.00 0.74 O ATOM 334 CB CYS A 21 2.695 -2.339 -14.676 1.00 0.50 C ATOM 335 SG CYS A 21 2.667 -2.063 -12.887 1.00 0.47 S ATOM 0 H CYS A 21 3.928 -4.625 -14.290 1.00 0.54 H new ATOM 0 HA CYS A 21 1.137 -3.809 -15.062 1.00 0.59 H new ATOM 0 HB2 CYS A 21 3.716 -2.189 -15.027 1.00 0.50 H new ATOM 0 HB3 CYS A 21 2.080 -1.573 -15.148 1.00 0.50 H new ATOM 340 N ALA A 22 3.787 -3.529 -16.982 1.00 0.46 N ATOM 341 CA ALA A 22 4.226 -3.643 -18.397 1.00 0.57 C ATOM 342 C ALA A 22 4.825 -5.023 -18.666 1.00 1.26 C ATOM 343 O ALA A 22 4.860 -5.498 -19.785 1.00 1.43 O ATOM 344 CB ALA A 22 5.305 -2.585 -18.646 1.00 0.86 C ATOM 0 H ALA A 22 4.495 -3.188 -16.332 1.00 0.46 H new ATOM 0 HA ALA A 22 3.368 -3.498 -19.054 1.00 0.57 H new ATOM 0 HB1 ALA A 22 5.645 -2.648 -19.680 1.00 0.86 H new ATOM 0 HB2 ALA A 22 4.892 -1.594 -18.459 1.00 0.86 H new ATOM 0 HB3 ALA A 22 6.147 -2.759 -17.976 1.00 0.86 H new HETATM 350 N NH2 A 23 5.313 -5.703 -17.664 1.00 1.79 N TER 353 NH2 A 23