USER MOD reduce.3.24.130724 H: found=0, std=0, add=174, rem=0, adj=7 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= 0 (180deg=-0.00197) USER MOD Single : A 5 THR OG1 : rot -150:sc= -1.88 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+ -149:sc= -1.02 (180deg=-1.86!) USER MOD Single : A 9 LYS NZ :NH3+ -117:sc= -0.37 (180deg=-1.69!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.4) 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= -1.21 K(o=-1.2,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.517 -2.735 0.110 1.00 2.79 N ATOM 2 CA ARG A 1 0.249 -1.578 -0.786 1.00 2.17 C ATOM 3 C ARG A 1 1.421 -1.375 -1.751 1.00 1.83 C ATOM 4 O ARG A 1 2.467 -0.896 -1.363 1.00 1.94 O ATOM 5 CB ARG A 1 0.089 -0.293 0.044 1.00 2.75 C ATOM 6 CG ARG A 1 -1.231 -0.324 0.827 1.00 2.88 C ATOM 7 CD ARG A 1 -2.059 0.914 0.458 1.00 2.86 C ATOM 8 NE ARG A 1 -3.386 0.857 1.140 1.00 2.99 N ATOM 9 CZ ARG A 1 -3.607 -0.030 2.071 1.00 4.11 C ATOM 10 NH1 ARG A 1 -4.002 -1.222 1.724 1.00 6.56 N ATOM 11 NH2 ARG A 1 -3.439 0.309 3.321 1.00 2.95 N ATOM 0 H1 ARG A 1 -0.299 -2.885 0.737 1.00 2.79 H new ATOM 0 H2 ARG A 1 0.674 -3.589 -0.463 1.00 2.79 H new ATOM 0 H3 ARG A 1 1.363 -2.542 0.683 1.00 2.79 H new ATOM 0 HA ARG A 1 -0.665 -1.785 -1.342 1.00 2.17 H new ATOM 0 HB2 ARG A 1 0.927 -0.191 0.734 1.00 2.75 H new ATOM 0 HB3 ARG A 1 0.110 0.577 -0.613 1.00 2.75 H new ATOM 0 HG2 ARG A 1 -1.787 -1.232 0.593 1.00 2.88 H new ATOM 0 HG3 ARG A 1 -1.033 -0.339 1.899 1.00 2.88 H new ATOM 0 HD2 ARG A 1 -1.527 1.819 0.752 1.00 2.86 H new ATOM 0 HD3 ARG A 1 -2.197 0.962 -0.622 1.00 2.86 H new ATOM 0 HE ARG A 1 -4.122 1.513 0.877 1.00 2.99 H new ATOM 0 HH11 ARG A 1 -4.134 -1.449 0.738 1.00 6.56 H new ATOM 0 HH12 ARG A 1 -4.180 -1.928 2.438 1.00 6.56 H new ATOM 0 HH21 ARG A 1 -3.139 1.255 3.557 1.00 2.95 H new ATOM 0 HH22 ARG A 1 -3.607 -0.372 4.061 1.00 2.95 H new ATOM 27 N ASP A 2 1.225 -1.743 -2.988 1.00 1.44 N ATOM 28 CA ASP A 2 2.325 -1.572 -3.983 1.00 1.09 C ATOM 29 C ASP A 2 1.783 -1.499 -5.401 1.00 0.87 C ATOM 30 O ASP A 2 0.618 -1.745 -5.642 1.00 0.96 O ATOM 31 CB ASP A 2 3.291 -2.760 -3.870 1.00 1.07 C ATOM 32 CG ASP A 2 4.729 -2.253 -3.998 1.00 0.97 C ATOM 33 OD1 ASP A 2 5.112 -1.989 -5.126 1.00 0.59 O ATOM 34 OD2 ASP A 2 5.362 -2.157 -2.960 1.00 1.42 O ATOM 0 H ASP A 2 0.363 -2.150 -3.351 1.00 1.44 H new ATOM 0 HA ASP A 2 2.842 -0.637 -3.768 1.00 1.09 H new ATOM 0 HB2 ASP A 2 3.155 -3.265 -2.914 1.00 1.07 H new ATOM 0 HB3 ASP A 2 3.080 -3.491 -4.650 1.00 1.07 H new ATOM 39 N CYS A 3 2.650 -1.162 -6.312 1.00 0.59 N ATOM 40 CA CYS A 3 2.218 -1.057 -7.724 1.00 0.41 C ATOM 41 C CYS A 3 1.311 -2.201 -8.126 1.00 0.31 C ATOM 42 O CYS A 3 0.394 -2.011 -8.900 1.00 0.41 O ATOM 43 CB CYS A 3 3.450 -1.095 -8.640 1.00 0.20 C ATOM 44 SG CYS A 3 4.894 -0.127 -8.141 1.00 0.11 S ATOM 0 H CYS A 3 3.634 -0.956 -6.138 1.00 0.59 H new ATOM 0 HA CYS A 3 1.672 -0.119 -7.825 1.00 0.41 H new ATOM 0 HB2 CYS A 3 3.761 -2.135 -8.742 1.00 0.20 H new ATOM 0 HB3 CYS A 3 3.144 -0.756 -9.630 1.00 0.20 H new ATOM 49 N CYS A 4 1.571 -3.360 -7.589 1.00 0.41 N ATOM 50 CA CYS A 4 0.729 -4.526 -7.943 1.00 0.41 C ATOM 51 C CYS A 4 -0.087 -5.035 -6.760 1.00 0.27 C ATOM 52 O CYS A 4 -0.978 -5.842 -6.937 1.00 0.29 O ATOM 53 CB CYS A 4 1.659 -5.638 -8.425 1.00 0.50 C ATOM 54 SG CYS A 4 3.431 -5.455 -8.114 1.00 0.71 S ATOM 0 H CYS A 4 2.324 -3.546 -6.927 1.00 0.41 H new ATOM 0 HA CYS A 4 0.021 -4.223 -8.714 1.00 0.41 H new ATOM 0 HB2 CYS A 4 1.333 -6.570 -7.963 1.00 0.50 H new ATOM 0 HB3 CYS A 4 1.518 -5.749 -9.500 1.00 0.50 H new ATOM 59 N THR A 5 0.220 -4.581 -5.577 1.00 0.29 N ATOM 60 CA THR A 5 -0.574 -5.072 -4.423 1.00 0.35 C ATOM 61 C THR A 5 -1.904 -4.302 -4.378 1.00 0.38 C ATOM 62 O THR A 5 -1.921 -3.116 -4.629 1.00 0.38 O ATOM 63 CB THR A 5 0.190 -4.785 -3.122 1.00 0.41 C ATOM 64 OG1 THR A 5 1.560 -4.843 -3.468 1.00 0.49 O ATOM 65 CG2 THR A 5 0.010 -5.895 -2.065 1.00 0.62 C ATOM 0 H THR A 5 0.961 -3.913 -5.365 1.00 0.29 H new ATOM 0 HA THR A 5 -0.750 -6.143 -4.527 1.00 0.35 H new ATOM 0 HB THR A 5 -0.165 -3.838 -2.715 1.00 0.41 H new ATOM 0 HG1 THR A 5 2.081 -5.142 -2.694 1.00 0.49 H new ATOM 0 HG21 THR A 5 0.573 -5.638 -1.168 1.00 0.62 H new ATOM 0 HG22 THR A 5 -1.047 -5.992 -1.816 1.00 0.62 H new ATOM 0 HG23 THR A 5 0.377 -6.841 -2.464 1.00 0.62 H new HETATM 73 N HYP A 6 -2.994 -4.967 -4.064 1.00 0.57 N HETATM 74 CA HYP A 6 -4.306 -4.289 -4.002 1.00 0.75 C HETATM 75 C HYP A 6 -4.312 -3.185 -2.916 1.00 0.70 C HETATM 76 O HYP A 6 -4.040 -3.482 -1.769 1.00 0.66 O HETATM 77 CB HYP A 6 -5.287 -5.402 -3.578 1.00 1.01 C HETATM 78 CG HYP A 6 -4.433 -6.635 -3.211 1.00 0.97 C HETATM 79 CD HYP A 6 -3.029 -6.409 -3.745 1.00 0.73 C HETATM 80 OD1 HYP A 6 -4.964 -7.719 -3.965 1.00 1.08 O HETATM 0 HD23 HYP A 6 -2.835 -7.018 -4.628 1.00 0.73 H new HETATM 0 HD22 HYP A 6 -2.274 -6.672 -3.005 1.00 0.73 H new HETATM 0 HG HYP A 6 -4.431 -6.813 -2.136 1.00 0.97 H new HETATM 0 HD1 HYP A 6 -4.454 -8.533 -3.771 1.00 1.08 H new HETATM 0 HB3 HYP A 6 -5.890 -5.083 -2.728 1.00 1.01 H new HETATM 0 HB2 HYP A 6 -5.978 -5.637 -4.388 1.00 1.01 H new HETATM 0 HA HYP A 6 -4.558 -3.815 -4.951 1.00 0.75 H new HETATM 88 N HYP A 7 -4.613 -1.933 -3.256 1.00 0.75 N HETATM 89 CA HYP A 7 -4.937 -1.458 -4.628 1.00 0.87 C HETATM 90 C HYP A 7 -3.682 -1.413 -5.502 1.00 0.73 C HETATM 91 O HYP A 7 -2.698 -0.803 -5.133 1.00 0.64 O HETATM 92 CB HYP A 7 -5.440 -0.013 -4.429 1.00 1.04 C HETATM 93 CG HYP A 7 -5.196 0.355 -2.954 1.00 0.98 C HETATM 94 CD HYP A 7 -4.665 -0.879 -2.223 1.00 0.77 C HETATM 95 OD1 HYP A 7 -6.483 0.596 -2.403 1.00 1.17 O HETATM 0 HD23 HYP A 7 -5.320 -1.164 -1.399 1.00 0.77 H new HETATM 0 HD22 HYP A 7 -3.679 -0.693 -1.797 1.00 0.77 H new HETATM 0 HG HYP A 7 -4.508 1.196 -2.866 1.00 0.98 H new HETATM 0 HD1 HYP A 7 -6.394 0.835 -1.457 1.00 1.17 H new HETATM 0 HB3 HYP A 7 -4.910 0.673 -5.089 1.00 1.04 H new HETATM 0 HB2 HYP A 7 -6.499 0.063 -4.674 1.00 1.04 H new HETATM 0 HA HYP A 7 -5.659 -2.114 -5.115 1.00 0.87 H new ATOM 103 N LYS A 8 -3.731 -2.050 -6.638 1.00 0.74 N ATOM 104 CA LYS A 8 -2.534 -2.034 -7.525 1.00 0.62 C ATOM 105 C LYS A 8 -2.272 -0.616 -8.028 1.00 0.78 C ATOM 106 O LYS A 8 -3.027 -0.091 -8.825 1.00 1.73 O ATOM 107 CB LYS A 8 -2.813 -2.943 -8.729 1.00 0.53 C ATOM 108 CG LYS A 8 -3.359 -4.283 -8.224 1.00 0.31 C ATOM 109 CD LYS A 8 -3.053 -5.384 -9.248 1.00 0.18 C ATOM 110 CE LYS A 8 -3.542 -4.955 -10.636 1.00 2.56 C ATOM 111 NZ LYS A 8 -4.892 -4.328 -10.556 1.00 3.60 N ATOM 0 H LYS A 8 -4.534 -2.573 -6.987 1.00 0.74 H new ATOM 0 HA LYS A 8 -1.663 -2.382 -6.970 1.00 0.62 H new ATOM 0 HB2 LYS A 8 -3.532 -2.471 -9.399 1.00 0.53 H new ATOM 0 HB3 LYS A 8 -1.899 -3.100 -9.302 1.00 0.53 H new ATOM 0 HG2 LYS A 8 -2.909 -4.531 -7.263 1.00 0.31 H new ATOM 0 HG3 LYS A 8 -4.435 -4.211 -8.063 1.00 0.31 H new ATOM 0 HD2 LYS A 8 -1.981 -5.580 -9.275 1.00 0.18 H new ATOM 0 HD3 LYS A 8 -3.540 -6.313 -8.952 1.00 0.18 H new ATOM 0 HE2 LYS A 8 -2.835 -4.250 -11.073 1.00 2.56 H new ATOM 0 HE3 LYS A 8 -3.578 -5.821 -11.297 1.00 2.56 H new ATOM 0 HZ1 LYS A 8 -5.416 -4.518 -11.434 1.00 3.60 H new ATOM 0 HZ2 LYS A 8 -5.413 -4.727 -9.749 1.00 3.60 H new ATOM 0 HZ3 LYS A 8 -4.791 -3.301 -10.429 1.00 3.60 H new ATOM 125 N LYS A 9 -1.211 -0.012 -7.555 1.00 0.77 N ATOM 126 CA LYS A 9 -0.911 1.370 -8.011 1.00 0.70 C ATOM 127 C LYS A 9 -0.152 1.363 -9.333 1.00 0.38 C ATOM 128 O LYS A 9 0.793 2.105 -9.512 1.00 0.38 O ATOM 129 CB LYS A 9 -0.059 2.089 -6.951 1.00 0.88 C ATOM 130 CG LYS A 9 -0.385 1.531 -5.564 1.00 2.35 C ATOM 131 CD LYS A 9 0.324 2.382 -4.505 1.00 3.08 C ATOM 132 CE LYS A 9 0.018 1.820 -3.115 1.00 5.15 C ATOM 133 NZ LYS A 9 0.879 2.472 -2.086 1.00 5.79 N ATOM 0 H LYS A 9 -0.553 -0.411 -6.885 1.00 0.77 H new ATOM 0 HA LYS A 9 -1.858 1.891 -8.154 1.00 0.70 H new ATOM 0 HB2 LYS A 9 1.000 1.953 -7.169 1.00 0.88 H new ATOM 0 HB3 LYS A 9 -0.255 3.161 -6.978 1.00 0.88 H new ATOM 0 HG2 LYS A 9 -1.462 1.543 -5.397 1.00 2.35 H new ATOM 0 HG3 LYS A 9 -0.062 0.492 -5.490 1.00 2.35 H new ATOM 0 HD2 LYS A 9 1.400 2.381 -4.681 1.00 3.08 H new ATOM 0 HD3 LYS A 9 -0.009 3.418 -4.572 1.00 3.08 H new ATOM 0 HE2 LYS A 9 -1.033 1.982 -2.874 1.00 5.15 H new ATOM 0 HE3 LYS A 9 0.184 0.743 -3.107 1.00 5.15 H new ATOM 0 HZ1 LYS A 9 1.495 1.759 -1.646 1.00 5.79 H new ATOM 0 HZ2 LYS A 9 1.464 3.204 -2.536 1.00 5.79 H new ATOM 0 HZ3 LYS A 9 0.279 2.908 -1.357 1.00 5.79 H new ATOM 147 N CYS A 10 -0.571 0.519 -10.241 1.00 0.33 N ATOM 148 CA CYS A 10 0.134 0.477 -11.544 1.00 0.23 C ATOM 149 C CYS A 10 -0.327 1.636 -12.418 1.00 0.26 C ATOM 150 O CYS A 10 0.156 1.824 -13.517 1.00 0.29 O ATOM 151 CB CYS A 10 -0.186 -0.828 -12.271 1.00 0.50 C ATOM 152 SG CYS A 10 0.436 -2.374 -11.563 1.00 0.54 S ATOM 0 H CYS A 10 -1.353 -0.127 -10.136 1.00 0.33 H new ATOM 0 HA CYS A 10 1.206 0.547 -11.359 1.00 0.23 H new ATOM 0 HB2 CYS A 10 -1.270 -0.909 -12.348 1.00 0.50 H new ATOM 0 HB3 CYS A 10 0.201 -0.747 -13.287 1.00 0.50 H new ATOM 157 N LYS A 11 -1.259 2.393 -11.910 1.00 0.28 N ATOM 158 CA LYS A 11 -1.766 3.546 -12.690 1.00 0.34 C ATOM 159 C LYS A 11 -0.752 4.682 -12.626 1.00 0.33 C ATOM 160 O LYS A 11 -1.082 5.832 -12.841 1.00 0.39 O ATOM 161 CB LYS A 11 -3.082 4.014 -12.057 1.00 0.33 C ATOM 162 CG LYS A 11 -4.251 3.305 -12.746 1.00 1.56 C ATOM 163 CD LYS A 11 -5.555 3.620 -11.997 1.00 1.68 C ATOM 164 CE LYS A 11 -5.978 5.073 -12.257 1.00 1.43 C ATOM 165 NZ LYS A 11 -7.372 5.122 -12.778 1.00 0.49 N ATOM 0 H LYS A 11 -1.687 2.261 -10.994 1.00 0.28 H new ATOM 0 HA LYS A 11 -1.924 3.258 -13.729 1.00 0.34 H new ATOM 0 HB2 LYS A 11 -3.085 3.793 -10.990 1.00 0.33 H new ATOM 0 HB3 LYS A 11 -3.185 5.094 -12.159 1.00 0.33 H new ATOM 0 HG2 LYS A 11 -4.327 3.631 -13.783 1.00 1.56 H new ATOM 0 HG3 LYS A 11 -4.079 2.229 -12.762 1.00 1.56 H new ATOM 0 HD2 LYS A 11 -6.343 2.940 -12.322 1.00 1.68 H new ATOM 0 HD3 LYS A 11 -5.417 3.460 -10.928 1.00 1.68 H new ATOM 0 HE2 LYS A 11 -5.907 5.650 -11.335 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -5.298 5.534 -12.974 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -7.644 6.111 -12.949 1.00 0.49 H new ATOM 0 HZ2 LYS A 11 -7.429 4.588 -13.669 1.00 0.49 H new ATOM 0 HZ3 LYS A 11 -8.018 4.701 -12.080 1.00 0.49 H new ATOM 179 N ASP A 12 0.470 4.318 -12.335 1.00 0.34 N ATOM 180 CA ASP A 12 1.552 5.343 -12.242 1.00 0.32 C ATOM 181 C ASP A 12 2.681 5.031 -13.219 1.00 0.41 C ATOM 182 O ASP A 12 2.783 3.930 -13.722 1.00 0.66 O ATOM 183 CB ASP A 12 2.114 5.324 -10.813 1.00 0.28 C ATOM 184 CG ASP A 12 1.701 6.611 -10.092 1.00 0.30 C ATOM 185 OD1 ASP A 12 0.544 6.666 -9.705 1.00 0.28 O ATOM 186 OD2 ASP A 12 2.565 7.462 -9.968 1.00 0.37 O ATOM 0 H ASP A 12 0.765 3.358 -12.158 1.00 0.34 H new ATOM 0 HA ASP A 12 1.139 6.321 -12.489 1.00 0.32 H new ATOM 0 HB2 ASP A 12 1.739 4.454 -10.273 1.00 0.28 H new ATOM 0 HB3 ASP A 12 3.200 5.239 -10.838 1.00 0.28 H new ATOM 191 N ARG A 13 3.515 6.009 -13.466 1.00 0.31 N ATOM 192 CA ARG A 13 4.641 5.778 -14.410 1.00 0.39 C ATOM 193 C ARG A 13 5.835 5.146 -13.691 1.00 0.34 C ATOM 194 O ARG A 13 6.618 4.438 -14.293 1.00 0.40 O ATOM 195 CB ARG A 13 5.056 7.128 -15.014 1.00 0.53 C ATOM 196 CG ARG A 13 5.947 7.886 -14.029 1.00 0.47 C ATOM 197 CD ARG A 13 5.955 9.369 -14.410 1.00 0.56 C ATOM 198 NE ARG A 13 7.182 10.012 -13.861 1.00 1.61 N ATOM 199 CZ ARG A 13 7.227 10.338 -12.596 1.00 2.87 C ATOM 200 NH1 ARG A 13 6.558 11.383 -12.189 1.00 3.76 N ATOM 201 NH2 ARG A 13 7.943 9.612 -11.780 1.00 3.53 N ATOM 0 H ARG A 13 3.464 6.943 -13.060 1.00 0.31 H new ATOM 0 HA ARG A 13 4.318 5.093 -15.194 1.00 0.39 H new ATOM 0 HB2 ARG A 13 5.589 6.969 -15.952 1.00 0.53 H new ATOM 0 HB3 ARG A 13 4.171 7.720 -15.247 1.00 0.53 H new ATOM 0 HG2 ARG A 13 5.577 7.760 -13.012 1.00 0.47 H new ATOM 0 HG3 ARG A 13 6.960 7.485 -14.052 1.00 0.47 H new ATOM 0 HD2 ARG A 13 5.928 9.478 -15.494 1.00 0.56 H new ATOM 0 HD3 ARG A 13 5.066 9.862 -14.018 1.00 0.56 H new ATOM 0 HE ARG A 13 7.981 10.196 -14.468 1.00 1.61 H new ATOM 0 HH11 ARG A 13 6.012 11.930 -12.855 1.00 3.76 H new ATOM 0 HH12 ARG A 13 6.581 11.652 -11.205 1.00 3.76 H new ATOM 0 HH21 ARG A 13 8.456 8.804 -12.133 1.00 3.53 H new ATOM 0 HH22 ARG A 13 7.989 9.853 -10.790 1.00 3.53 H new ATOM 215 N GLN A 14 5.954 5.417 -12.417 1.00 0.31 N ATOM 216 CA GLN A 14 7.089 4.835 -11.647 1.00 0.37 C ATOM 217 C GLN A 14 6.668 3.505 -11.030 1.00 0.36 C ATOM 218 O GLN A 14 7.323 2.976 -10.154 1.00 0.63 O ATOM 219 CB GLN A 14 7.464 5.804 -10.521 1.00 0.40 C ATOM 220 CG GLN A 14 8.846 6.388 -10.812 1.00 0.84 C ATOM 221 CD GLN A 14 9.897 5.282 -10.688 1.00 2.73 C ATOM 222 OE1 GLN A 14 9.952 4.569 -9.704 1.00 3.77 O ATOM 223 NE2 GLN A 14 10.746 5.105 -11.662 1.00 3.91 N ATOM 0 H GLN A 14 5.320 6.011 -11.882 1.00 0.31 H new ATOM 0 HA GLN A 14 7.937 4.673 -12.313 1.00 0.37 H new ATOM 0 HB2 GLN A 14 6.725 6.602 -10.448 1.00 0.40 H new ATOM 0 HB3 GLN A 14 7.468 5.285 -9.562 1.00 0.40 H new ATOM 0 HG2 GLN A 14 8.869 6.817 -11.814 1.00 0.84 H new ATOM 0 HG3 GLN A 14 9.067 7.196 -10.114 1.00 0.84 H new ATOM 0 HE21 GLN A 14 10.704 5.700 -12.489 1.00 3.91 H new ATOM 0 HE22 GLN A 14 11.452 4.371 -11.596 1.00 3.91 H new ATOM 232 N CYS A 15 5.580 2.991 -11.525 1.00 0.16 N ATOM 233 CA CYS A 15 5.047 1.703 -11.025 1.00 0.13 C ATOM 234 C CYS A 15 4.477 0.948 -12.205 1.00 0.15 C ATOM 235 O CYS A 15 3.727 0.011 -12.051 1.00 0.26 O ATOM 236 CB CYS A 15 3.921 2.029 -10.036 1.00 0.15 C ATOM 237 SG CYS A 15 4.268 1.788 -8.273 1.00 0.11 S ATOM 0 H CYS A 15 5.030 3.420 -12.269 1.00 0.16 H new ATOM 0 HA CYS A 15 5.818 1.105 -10.540 1.00 0.13 H new ATOM 0 HB2 CYS A 15 3.633 3.070 -10.184 1.00 0.15 H new ATOM 0 HB3 CYS A 15 3.056 1.419 -10.296 1.00 0.15 H new ATOM 242 N LYS A 16 4.859 1.394 -13.376 1.00 0.18 N ATOM 243 CA LYS A 16 4.368 0.742 -14.609 1.00 0.21 C ATOM 244 C LYS A 16 5.366 -0.261 -15.198 1.00 0.32 C ATOM 245 O LYS A 16 4.980 -1.350 -15.576 1.00 0.43 O ATOM 246 CB LYS A 16 4.070 1.824 -15.648 1.00 0.15 C ATOM 247 CG LYS A 16 2.566 1.831 -15.936 1.00 0.23 C ATOM 248 CD LYS A 16 2.239 2.952 -16.929 1.00 0.21 C ATOM 249 CE LYS A 16 0.897 3.582 -16.545 1.00 0.42 C ATOM 250 NZ LYS A 16 0.458 4.545 -17.593 1.00 0.59 N ATOM 0 H LYS A 16 5.490 2.182 -13.522 1.00 0.18 H new ATOM 0 HA LYS A 16 3.471 0.180 -14.348 1.00 0.21 H new ATOM 0 HB2 LYS A 16 4.388 2.799 -15.279 1.00 0.15 H new ATOM 0 HB3 LYS A 16 4.629 1.632 -16.564 1.00 0.15 H new ATOM 0 HG2 LYS A 16 2.259 0.868 -16.345 1.00 0.23 H new ATOM 0 HG3 LYS A 16 2.009 1.977 -15.011 1.00 0.23 H new ATOM 0 HD2 LYS A 16 3.026 3.706 -16.918 1.00 0.21 H new ATOM 0 HD3 LYS A 16 2.192 2.555 -17.943 1.00 0.21 H new ATOM 0 HE2 LYS A 16 0.145 2.803 -16.419 1.00 0.42 H new ATOM 0 HE3 LYS A 16 0.989 4.094 -15.587 1.00 0.42 H new ATOM 0 HZ1 LYS A 16 -0.453 4.964 -17.319 1.00 0.59 H new ATOM 0 HZ2 LYS A 16 1.169 5.297 -17.693 1.00 0.59 H new ATOM 0 HZ3 LYS A 16 0.351 4.047 -18.500 1.00 0.59 H new HETATM 264 N HYP A 17 6.631 0.104 -15.279 1.00 0.34 N HETATM 265 CA HYP A 17 7.639 -0.810 -15.834 1.00 0.48 C HETATM 266 C HYP A 17 7.700 -2.062 -14.975 1.00 0.68 C HETATM 267 O HYP A 17 8.215 -3.087 -15.376 1.00 1.52 O HETATM 268 CB HYP A 17 8.968 -0.036 -15.767 1.00 0.57 C HETATM 269 CG HYP A 17 8.633 1.377 -15.238 1.00 0.44 C HETATM 270 CD HYP A 17 7.160 1.399 -14.808 1.00 0.30 C HETATM 271 OD1 HYP A 17 8.711 2.233 -16.368 1.00 0.53 O HETATM 0 HD23 HYP A 17 6.625 2.236 -15.258 1.00 0.30 H new HETATM 0 HD22 HYP A 17 7.061 1.501 -13.727 1.00 0.30 H new HETATM 0 HG HYP A 17 9.291 1.661 -14.417 1.00 0.44 H new HETATM 0 HD1 HYP A 17 8.505 3.152 -16.097 1.00 0.53 H new HETATM 0 HB3 HYP A 17 9.676 -0.538 -15.107 1.00 0.57 H new HETATM 0 HB2 HYP A 17 9.434 0.019 -16.751 1.00 0.57 H new HETATM 0 HA HYP A 17 7.414 -1.121 -16.854 1.00 0.48 H new ATOM 279 N GLN A 18 7.167 -1.937 -13.794 1.00 0.62 N ATOM 280 CA GLN A 18 7.155 -3.071 -12.871 1.00 0.77 C ATOM 281 C GLN A 18 6.625 -4.286 -13.592 1.00 0.89 C ATOM 282 O GLN A 18 5.494 -4.302 -14.038 1.00 1.86 O ATOM 283 CB GLN A 18 6.203 -2.737 -11.717 1.00 0.84 C ATOM 284 CG GLN A 18 6.988 -2.651 -10.408 1.00 0.75 C ATOM 285 CD GLN A 18 8.035 -1.541 -10.519 1.00 1.01 C ATOM 286 OE1 GLN A 18 7.766 -0.390 -10.242 1.00 2.01 O ATOM 287 NE2 GLN A 18 9.237 -1.845 -10.922 1.00 0.48 N ATOM 0 H GLN A 18 6.738 -1.083 -13.437 1.00 0.62 H new ATOM 0 HA GLN A 18 8.161 -3.267 -12.499 1.00 0.77 H new ATOM 0 HB2 GLN A 18 5.698 -1.791 -11.912 1.00 0.84 H new ATOM 0 HB3 GLN A 18 5.429 -3.501 -11.639 1.00 0.84 H new ATOM 0 HG2 GLN A 18 6.312 -2.447 -9.578 1.00 0.75 H new ATOM 0 HG3 GLN A 18 7.473 -3.604 -10.198 1.00 0.75 H new ATOM 0 HE21 GLN A 18 9.468 -2.811 -11.156 1.00 0.48 H new ATOM 0 HE22 GLN A 18 9.947 -1.117 -11.003 1.00 0.48 H new ATOM 296 N ARG A 19 7.467 -5.257 -13.728 1.00 0.56 N ATOM 297 CA ARG A 19 7.048 -6.506 -14.424 1.00 0.59 C ATOM 298 C ARG A 19 5.623 -6.874 -14.015 1.00 0.54 C ATOM 299 O ARG A 19 4.925 -7.577 -14.719 1.00 0.65 O ATOM 300 CB ARG A 19 7.993 -7.644 -14.005 1.00 0.65 C ATOM 301 CG ARG A 19 8.067 -8.682 -15.129 1.00 0.57 C ATOM 302 CD ARG A 19 9.253 -8.350 -16.038 1.00 2.46 C ATOM 303 NE ARG A 19 9.217 -9.240 -17.234 1.00 2.58 N ATOM 304 CZ ARG A 19 9.856 -8.884 -18.315 1.00 3.56 C ATOM 305 NH1 ARG A 19 9.465 -7.816 -18.954 1.00 4.64 N ATOM 306 NH2 ARG A 19 10.864 -9.607 -18.721 1.00 3.57 N ATOM 0 H ARG A 19 8.429 -5.248 -13.390 1.00 0.56 H new ATOM 0 HA ARG A 19 7.088 -6.353 -15.502 1.00 0.59 H new ATOM 0 HB2 ARG A 19 8.986 -7.248 -13.794 1.00 0.65 H new ATOM 0 HB3 ARG A 19 7.635 -8.110 -13.087 1.00 0.65 H new ATOM 0 HG2 ARG A 19 8.182 -9.682 -14.711 1.00 0.57 H new ATOM 0 HG3 ARG A 19 7.141 -8.681 -15.704 1.00 0.57 H new ATOM 0 HD2 ARG A 19 9.210 -7.305 -16.346 1.00 2.46 H new ATOM 0 HD3 ARG A 19 10.190 -8.485 -15.498 1.00 2.46 H new ATOM 0 HE ARG A 19 8.698 -10.118 -17.208 1.00 2.58 H new ATOM 0 HH11 ARG A 19 8.673 -7.275 -18.607 1.00 4.64 H new ATOM 0 HH12 ARG A 19 9.952 -7.522 -19.801 1.00 4.64 H new ATOM 0 HH21 ARG A 19 11.141 -10.436 -18.196 1.00 3.57 H new ATOM 0 HH22 ARG A 19 11.374 -9.343 -19.564 1.00 3.57 H new ATOM 320 N CYS A 20 5.226 -6.378 -12.871 1.00 0.48 N ATOM 321 CA CYS A 20 3.859 -6.660 -12.358 1.00 0.53 C ATOM 322 C CYS A 20 2.867 -5.548 -12.733 1.00 0.78 C ATOM 323 O CYS A 20 1.904 -5.323 -12.026 1.00 1.66 O ATOM 324 CB CYS A 20 3.952 -6.730 -10.828 1.00 0.68 C ATOM 325 SG CYS A 20 4.218 -5.166 -9.950 1.00 0.78 S ATOM 0 H CYS A 20 5.797 -5.786 -12.269 1.00 0.48 H new ATOM 0 HA CYS A 20 3.500 -7.591 -12.796 1.00 0.53 H new ATOM 0 HB2 CYS A 20 3.032 -7.178 -10.452 1.00 0.68 H new ATOM 0 HB3 CYS A 20 4.765 -7.408 -10.568 1.00 0.68 H new ATOM 330 N CYS A 21 3.109 -4.875 -13.831 1.00 0.08 N ATOM 331 CA CYS A 21 2.176 -3.779 -14.244 1.00 0.41 C ATOM 332 C CYS A 21 2.168 -3.596 -15.761 1.00 0.66 C ATOM 333 O CYS A 21 1.135 -3.687 -16.395 1.00 1.03 O ATOM 334 CB CYS A 21 2.658 -2.471 -13.610 1.00 0.61 C ATOM 335 SG CYS A 21 2.434 -2.294 -11.824 1.00 0.70 S ATOM 0 H CYS A 21 3.902 -5.033 -14.453 1.00 0.08 H new ATOM 0 HA CYS A 21 1.170 -4.040 -13.917 1.00 0.41 H new ATOM 0 HB2 CYS A 21 3.719 -2.358 -13.831 1.00 0.61 H new ATOM 0 HB3 CYS A 21 2.141 -1.646 -14.100 1.00 0.61 H new ATOM 340 N ALA A 22 3.322 -3.328 -16.307 1.00 0.55 N ATOM 341 CA ALA A 22 3.414 -3.131 -17.780 1.00 0.85 C ATOM 342 C ALA A 22 2.567 -4.155 -18.538 1.00 1.51 C ATOM 343 O ALA A 22 1.864 -3.830 -19.477 1.00 2.33 O ATOM 344 CB ALA A 22 4.880 -3.293 -18.198 1.00 0.41 C ATOM 0 H ALA A 22 4.202 -3.237 -15.799 1.00 0.55 H new ATOM 0 HA ALA A 22 3.040 -2.136 -18.022 1.00 0.85 H new ATOM 0 HB1 ALA A 22 4.969 -3.152 -19.275 1.00 0.41 H new ATOM 0 HB2 ALA A 22 5.489 -2.550 -17.683 1.00 0.41 H new ATOM 0 HB3 ALA A 22 5.226 -4.292 -17.933 1.00 0.41 H new HETATM 350 N NH2 A 23 2.598 -5.406 -18.167 1.00 1.38 N TER 353 NH2 A 23