USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 hydrogens (26 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 8 HYP H : A 8 HYP N : A 7 PHE C :(H bumps) USER MOD NoAdj-H: A 18 HYP H : A 18 HYP N : A 17 LYS C :(H bumps) USER MOD NoAdj-H: A 22 CY3 H2 : A 22 CY3 N : A 21 CYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 110:sc=-0.00719 USER MOD Single : A 13 SER OG : rot -87:sc= 0.79 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0.0896 (180deg=-0.083) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.06 F(o=-3.3,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -7.174 6.319 3.108 1.00 0.00 N HETATM 2 CA PCA A 1 -5.916 6.712 3.774 1.00 0.00 C HETATM 3 CB PCA A 1 -5.990 6.103 5.183 1.00 0.00 C HETATM 4 CG PCA A 1 -7.474 5.930 5.477 1.00 0.00 C HETATM 5 CD PCA A 1 -8.077 5.750 4.107 1.00 0.00 C HETATM 6 OE PCA A 1 -9.144 5.214 3.882 1.00 0.00 O HETATM 7 C PCA A 1 -4.688 6.245 2.982 1.00 0.00 C HETATM 8 O PCA A 1 -4.820 5.814 1.852 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.983 6.651 3.671 1.00 0.00 H new HETATM 0 HA PCA A 1 -5.804 7.795 3.830 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -5.468 5.147 5.225 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -5.518 6.756 5.917 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.660 5.067 6.116 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -7.887 6.799 5.988 1.00 0.00 H new ATOM 15 N ARG A 2 -3.543 6.349 3.608 1.00 0.00 N ATOM 16 CA ARG A 2 -2.276 5.927 2.940 1.00 0.00 C ATOM 17 C ARG A 2 -2.055 4.418 3.107 1.00 0.00 C ATOM 18 O ARG A 2 -2.110 3.886 4.198 1.00 0.00 O ATOM 19 CB ARG A 2 -1.098 6.715 3.565 1.00 0.00 C ATOM 20 CG ARG A 2 -1.327 8.240 3.432 1.00 0.00 C ATOM 21 CD ARG A 2 -1.444 8.667 1.950 1.00 0.00 C ATOM 22 NE ARG A 2 -1.706 10.138 1.901 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.901 10.632 2.126 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.908 9.846 2.405 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.049 11.926 2.060 1.00 0.00 N ATOM 0 H ARG A 2 -3.432 6.709 4.556 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.338 6.141 1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.993 6.448 4.617 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.166 6.438 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.235 8.521 3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.502 8.775 3.902 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.526 8.427 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.251 8.122 1.461 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.937 10.773 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.770 8.836 2.450 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.832 10.242 2.578 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.250 12.520 1.839 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.964 12.344 2.229 1.00 0.00 H new ATOM 39 N LEU A 3 -1.817 3.785 1.988 1.00 0.00 N ATOM 40 CA LEU A 3 -1.572 2.310 1.938 1.00 0.00 C ATOM 41 C LEU A 3 -0.106 2.090 2.389 1.00 0.00 C ATOM 42 O LEU A 3 0.196 2.222 3.558 1.00 0.00 O ATOM 43 CB LEU A 3 -1.868 1.890 0.462 1.00 0.00 C ATOM 44 CG LEU A 3 -1.713 0.368 0.198 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.730 -0.436 1.031 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.947 0.087 -1.301 1.00 0.00 C ATOM 0 H LEU A 3 -1.781 4.243 1.078 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.198 1.703 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.883 2.192 0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.196 2.434 -0.202 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.707 0.063 0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.604 -1.500 0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.565 -0.244 2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.742 -0.133 0.761 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.839 -0.981 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.952 0.406 -1.578 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.215 0.637 -1.893 1.00 0.00 H new ATOM 58 N CYS A 4 0.738 1.760 1.445 1.00 0.00 N ATOM 59 CA CYS A 4 2.199 1.506 1.635 1.00 0.00 C ATOM 60 C CYS A 4 2.848 2.395 2.711 1.00 0.00 C ATOM 61 O CYS A 4 3.435 1.910 3.660 1.00 0.00 O ATOM 62 CB CYS A 4 2.909 1.763 0.305 1.00 0.00 C ATOM 63 SG CYS A 4 2.313 1.005 -1.225 1.00 0.00 S ATOM 0 H CYS A 4 0.445 1.649 0.474 1.00 0.00 H new ATOM 0 HA CYS A 4 2.302 0.474 1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.913 2.842 0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.947 1.455 0.432 1.00 0.00 H new ATOM 68 N CYS A 5 2.699 3.680 2.507 1.00 0.00 N ATOM 69 CA CYS A 5 3.277 4.688 3.446 1.00 0.00 C ATOM 70 C CYS A 5 2.559 4.726 4.798 1.00 0.00 C ATOM 71 O CYS A 5 3.203 4.800 5.828 1.00 0.00 O ATOM 72 CB CYS A 5 3.198 6.079 2.802 1.00 0.00 C ATOM 73 SG CYS A 5 4.145 7.365 3.649 1.00 0.00 S ATOM 0 H CYS A 5 2.193 4.079 1.716 1.00 0.00 H new ATOM 0 HA CYS A 5 4.310 4.396 3.634 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.550 6.007 1.773 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.153 6.385 2.761 1.00 0.00 H new ATOM 78 N GLY A 6 1.250 4.674 4.758 1.00 0.00 N ATOM 79 CA GLY A 6 0.447 4.707 6.020 1.00 0.00 C ATOM 80 C GLY A 6 0.798 3.543 6.947 1.00 0.00 C ATOM 81 O GLY A 6 0.800 3.699 8.153 1.00 0.00 O ATOM 0 H GLY A 6 0.701 4.610 3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.623 5.650 6.538 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.615 4.670 5.776 1.00 0.00 H new ATOM 85 N PHE A 7 1.084 2.413 6.350 1.00 0.00 N ATOM 86 CA PHE A 7 1.442 1.204 7.145 1.00 0.00 C ATOM 87 C PHE A 7 2.207 0.134 6.324 1.00 0.00 C ATOM 88 O PHE A 7 1.837 -0.213 5.213 1.00 0.00 O ATOM 89 CB PHE A 7 0.132 0.619 7.738 1.00 0.00 C ATOM 90 CG PHE A 7 -0.914 0.347 6.645 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.959 -0.878 6.017 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.827 1.323 6.287 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.901 -1.134 5.042 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.769 1.072 5.313 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.807 -0.156 4.692 1.00 0.00 C ATOM 0 H PHE A 7 1.084 2.278 5.339 1.00 0.00 H new ATOM 0 HA PHE A 7 2.129 1.502 7.937 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.354 -0.307 8.268 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.279 1.314 8.470 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.250 -1.646 6.290 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.801 2.287 6.774 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.928 -2.097 4.555 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.478 1.839 5.037 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.547 -0.353 3.930 1.00 0.00 H new HETATM 105 N HYP A 8 3.269 -0.362 6.925 1.00 0.00 N HETATM 106 CA HYP A 8 4.327 -1.100 6.209 1.00 0.00 C HETATM 107 C HYP A 8 3.856 -2.447 5.648 1.00 0.00 C HETATM 108 O HYP A 8 4.617 -3.115 4.975 1.00 0.00 O HETATM 109 CB HYP A 8 5.450 -1.242 7.230 1.00 0.00 C HETATM 110 CG HYP A 8 4.725 -1.269 8.528 1.00 0.00 C HETATM 111 CD HYP A 8 3.593 -0.290 8.367 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.590 -0.876 9.583 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.890 0.717 8.661 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.737 -0.563 8.984 1.00 0.00 H new HETATM 0 HG HYP A 8 4.361 -2.266 8.778 1.00 0.00 H new HETATM 0 HD1 HYP A 8 5.101 -0.896 10.432 1.00 0.00 H new HETATM 0 HB3 HYP A 8 6.026 -2.154 7.071 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.151 -0.409 7.177 1.00 0.00 H new HETATM 0 HA HYP A 8 4.652 -0.567 5.316 1.00 0.00 H new ATOM 120 N LYS A 9 2.625 -2.789 5.947 1.00 0.00 N ATOM 121 CA LYS A 9 2.050 -4.076 5.459 1.00 0.00 C ATOM 122 C LYS A 9 2.141 -4.021 3.932 1.00 0.00 C ATOM 123 O LYS A 9 2.559 -4.987 3.322 1.00 0.00 O ATOM 124 CB LYS A 9 0.581 -4.169 5.966 1.00 0.00 C ATOM 125 CG LYS A 9 -0.139 -5.525 5.693 1.00 0.00 C ATOM 126 CD LYS A 9 -0.370 -5.806 4.192 1.00 0.00 C ATOM 127 CE LYS A 9 -1.161 -7.112 4.034 1.00 0.00 C ATOM 128 NZ LYS A 9 -1.384 -7.382 2.587 1.00 0.00 N ATOM 0 H LYS A 9 1.992 -2.224 6.513 1.00 0.00 H new ATOM 0 HA LYS A 9 2.575 -4.959 5.822 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.573 -3.983 7.040 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.003 -3.371 5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.453 -6.335 6.120 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.100 -5.528 6.208 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.916 -4.980 3.736 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.586 -5.882 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.615 -7.938 4.490 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.117 -7.037 4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.920 -8.267 2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.921 -6.597 2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.467 -7.471 2.105 1.00 0.00 H new ATOM 142 N SER A 10 1.767 -2.901 3.352 1.00 0.00 N ATOM 143 CA SER A 10 1.844 -2.829 1.865 1.00 0.00 C ATOM 144 C SER A 10 3.263 -2.473 1.397 1.00 0.00 C ATOM 145 O SER A 10 3.662 -2.904 0.338 1.00 0.00 O ATOM 146 CB SER A 10 0.819 -1.792 1.402 1.00 0.00 C ATOM 147 OG SER A 10 -0.421 -2.348 1.816 1.00 0.00 O ATOM 0 H SER A 10 1.425 -2.066 3.827 1.00 0.00 H new ATOM 0 HA SER A 10 1.616 -3.800 1.425 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.996 -0.819 1.860 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.854 -1.647 0.322 1.00 0.00 H new ATOM 0 HG SER A 10 -0.787 -1.818 2.554 1.00 0.00 H new ATOM 153 N CYS A 11 3.979 -1.713 2.191 1.00 0.00 N ATOM 154 CA CYS A 11 5.388 -1.282 1.860 1.00 0.00 C ATOM 155 C CYS A 11 6.329 -2.437 1.447 1.00 0.00 C ATOM 156 O CYS A 11 7.376 -2.204 0.874 1.00 0.00 O ATOM 157 CB CYS A 11 5.933 -0.570 3.095 1.00 0.00 C ATOM 158 SG CYS A 11 7.590 0.158 3.183 1.00 0.00 S ATOM 0 H CYS A 11 3.639 -1.359 3.085 1.00 0.00 H new ATOM 0 HA CYS A 11 5.350 -0.632 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.233 0.235 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.869 -1.286 3.915 1.00 0.00 H new ATOM 163 N ARG A 12 5.917 -3.642 1.750 1.00 0.00 N ATOM 164 CA ARG A 12 6.714 -4.869 1.421 1.00 0.00 C ATOM 165 C ARG A 12 6.566 -5.306 -0.056 1.00 0.00 C ATOM 166 O ARG A 12 7.323 -6.133 -0.526 1.00 0.00 O ATOM 167 CB ARG A 12 6.232 -5.975 2.391 1.00 0.00 C ATOM 168 CG ARG A 12 6.991 -7.306 2.187 1.00 0.00 C ATOM 169 CD ARG A 12 6.464 -8.339 3.200 1.00 0.00 C ATOM 170 NE ARG A 12 7.191 -9.631 2.989 1.00 0.00 N ATOM 171 CZ ARG A 12 6.875 -10.453 2.017 1.00 0.00 C ATOM 172 NH1 ARG A 12 5.905 -10.170 1.189 1.00 0.00 N ATOM 173 NH2 ARG A 12 7.559 -11.558 1.907 1.00 0.00 N ATOM 0 H ARG A 12 5.035 -3.834 2.226 1.00 0.00 H new ATOM 0 HA ARG A 12 7.778 -4.666 1.544 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.365 -5.637 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.165 -6.142 2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.849 -7.669 1.169 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.062 -7.155 2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.616 -7.982 4.218 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.391 -8.483 3.070 1.00 0.00 H new ATOM 0 HE ARG A 12 7.954 -9.879 3.619 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.382 -9.300 1.294 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.670 -10.819 0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.312 -11.759 2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.341 -12.221 1.163 1.00 0.00 H new ATOM 187 N SER A 13 5.610 -4.741 -0.748 1.00 0.00 N ATOM 188 CA SER A 13 5.378 -5.098 -2.184 1.00 0.00 C ATOM 189 C SER A 13 6.191 -4.230 -3.153 1.00 0.00 C ATOM 190 O SER A 13 6.434 -3.065 -2.899 1.00 0.00 O ATOM 191 CB SER A 13 3.881 -4.944 -2.507 1.00 0.00 C ATOM 192 OG SER A 13 3.594 -3.569 -2.290 1.00 0.00 O ATOM 0 H SER A 13 4.971 -4.038 -0.376 1.00 0.00 H new ATOM 0 HA SER A 13 5.706 -6.129 -2.318 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.668 -5.233 -3.536 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.272 -5.580 -1.865 1.00 0.00 H new ATOM 0 HG SER A 13 3.368 -3.427 -1.347 1.00 0.00 H new ATOM 198 N ARG A 14 6.574 -4.852 -4.242 1.00 0.00 N ATOM 199 CA ARG A 14 7.373 -4.169 -5.308 1.00 0.00 C ATOM 200 C ARG A 14 6.650 -2.894 -5.773 1.00 0.00 C ATOM 201 O ARG A 14 7.279 -1.918 -6.136 1.00 0.00 O ATOM 202 CB ARG A 14 7.553 -5.162 -6.480 1.00 0.00 C ATOM 203 CG ARG A 14 8.354 -4.540 -7.653 1.00 0.00 C ATOM 204 CD ARG A 14 9.769 -4.125 -7.205 1.00 0.00 C ATOM 205 NE ARG A 14 10.469 -3.547 -8.392 1.00 0.00 N ATOM 206 CZ ARG A 14 11.716 -3.155 -8.331 1.00 0.00 C ATOM 207 NH1 ARG A 14 12.394 -3.258 -7.218 1.00 0.00 N ATOM 208 NH2 ARG A 14 12.254 -2.662 -9.412 1.00 0.00 N ATOM 0 H ARG A 14 6.360 -5.829 -4.441 1.00 0.00 H new ATOM 0 HA ARG A 14 8.350 -3.873 -4.925 1.00 0.00 H new ATOM 0 HB2 ARG A 14 8.067 -6.054 -6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.574 -5.480 -6.838 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.425 -5.258 -8.470 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.822 -3.670 -8.039 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.716 -3.394 -6.399 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.316 -4.985 -6.820 1.00 0.00 H new ATOM 0 HE ARG A 14 9.962 -3.456 -9.272 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.952 -3.647 -6.385 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.365 -2.949 -7.182 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.705 -2.592 -10.269 1.00 0.00 H new ATOM 0 HH22 ARG A 14 13.224 -2.347 -9.401 1.00 0.00 H new ATOM 222 N GLN A 15 5.342 -2.959 -5.739 1.00 0.00 N ATOM 223 CA GLN A 15 4.488 -1.806 -6.156 1.00 0.00 C ATOM 224 C GLN A 15 4.718 -0.623 -5.200 1.00 0.00 C ATOM 225 O GLN A 15 4.673 0.520 -5.612 1.00 0.00 O ATOM 226 CB GLN A 15 3.016 -2.259 -6.117 1.00 0.00 C ATOM 227 CG GLN A 15 2.076 -1.110 -6.545 1.00 0.00 C ATOM 228 CD GLN A 15 0.628 -1.607 -6.481 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.015 -1.830 -7.488 1.00 0.00 O ATOM 230 NE2 GLN A 15 0.080 -1.795 -5.311 1.00 0.00 N ATOM 0 H GLN A 15 4.821 -3.781 -5.433 1.00 0.00 H new ATOM 0 HA GLN A 15 4.743 -1.483 -7.165 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.877 -3.114 -6.778 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.759 -2.589 -5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.209 -0.249 -5.889 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.318 -0.781 -7.556 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.614 -1.610 -4.462 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.882 -2.127 -5.246 1.00 0.00 H new ATOM 239 N CYS A 16 4.956 -0.947 -3.953 1.00 0.00 N ATOM 240 CA CYS A 16 5.197 0.104 -2.923 1.00 0.00 C ATOM 241 C CYS A 16 6.617 0.670 -2.861 1.00 0.00 C ATOM 242 O CYS A 16 6.767 1.816 -2.488 1.00 0.00 O ATOM 243 CB CYS A 16 4.856 -0.439 -1.554 1.00 0.00 C ATOM 244 SG CYS A 16 3.130 -0.836 -1.200 1.00 0.00 S ATOM 0 H CYS A 16 4.993 -1.905 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 16 4.553 0.930 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.444 -1.343 -1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.189 0.289 -0.814 1.00 0.00 H new ATOM 249 N LYS A 17 7.621 -0.103 -3.200 1.00 0.00 N ATOM 250 CA LYS A 17 9.012 0.468 -3.140 1.00 0.00 C ATOM 251 C LYS A 17 9.234 1.806 -3.891 1.00 0.00 C ATOM 252 O LYS A 17 9.908 2.662 -3.353 1.00 0.00 O ATOM 253 CB LYS A 17 10.048 -0.562 -3.687 1.00 0.00 C ATOM 254 CG LYS A 17 10.384 -1.662 -2.645 1.00 0.00 C ATOM 255 CD LYS A 17 9.161 -2.482 -2.224 1.00 0.00 C ATOM 256 CE LYS A 17 9.577 -3.539 -1.191 1.00 0.00 C ATOM 257 NZ LYS A 17 10.117 -2.881 0.033 1.00 0.00 N ATOM 0 H LYS A 17 7.548 -1.073 -3.506 1.00 0.00 H new ATOM 0 HA LYS A 17 9.154 0.682 -2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.654 -1.027 -4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 17 10.962 -0.040 -3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.137 -2.331 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.824 -1.197 -1.763 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.400 -1.826 -1.801 1.00 0.00 H new ATOM 0 HD3 LYS A 17 8.718 -2.965 -3.095 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.720 -4.160 -0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.331 -4.200 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.236 -3.590 0.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.037 -2.448 -0.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.455 -2.146 0.353 1.00 0.00 H new HETATM 271 N HYP A 18 8.695 1.988 -5.079 1.00 0.00 N HETATM 272 CA HYP A 18 8.810 3.284 -5.792 1.00 0.00 C HETATM 273 C HYP A 18 8.176 4.486 -5.050 1.00 0.00 C HETATM 274 O HYP A 18 8.328 5.606 -5.500 1.00 0.00 O HETATM 275 CB HYP A 18 8.166 3.029 -7.158 1.00 0.00 C HETATM 276 CG HYP A 18 7.255 1.876 -6.922 1.00 0.00 C HETATM 277 CD HYP A 18 7.937 1.017 -5.895 1.00 0.00 C HETATM 278 OD1 HYP A 18 7.035 1.149 -8.122 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.595 0.283 -6.359 1.00 0.00 H new HETATM 0 HD22 HYP A 18 7.217 0.463 -5.293 1.00 0.00 H new HETATM 0 HG HYP A 18 6.275 2.208 -6.578 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.435 0.395 -7.942 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.619 3.904 -7.510 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.915 2.796 -7.915 1.00 0.00 H new HETATM 0 HA HYP A 18 9.854 3.587 -5.870 1.00 0.00 H new ATOM 286 N HIS A 19 7.503 4.224 -3.955 1.00 0.00 N ATOM 287 CA HIS A 19 6.855 5.327 -3.173 1.00 0.00 C ATOM 288 C HIS A 19 7.885 6.162 -2.405 1.00 0.00 C ATOM 289 O HIS A 19 8.946 5.684 -2.055 1.00 0.00 O ATOM 290 CB HIS A 19 5.845 4.736 -2.165 1.00 0.00 C ATOM 291 CG HIS A 19 4.686 4.040 -2.897 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.650 3.263 -4.043 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.453 4.085 -2.513 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.416 2.878 -4.298 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.712 3.407 -3.329 1.00 0.00 N flip ATOM 0 H HIS A 19 7.374 3.290 -3.567 1.00 0.00 H new ATOM 0 HA HIS A 19 6.346 5.975 -3.887 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.350 4.023 -1.513 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.454 5.529 -1.528 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.094 4.611 -1.640 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.066 2.267 -5.117 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.703 3.298 -3.229 1.00 0.00 H new ATOM 303 N ARG A 20 7.516 7.394 -2.166 1.00 0.00 N ATOM 304 CA ARG A 20 8.393 8.359 -1.429 1.00 0.00 C ATOM 305 C ARG A 20 8.505 8.026 0.075 1.00 0.00 C ATOM 306 O ARG A 20 9.002 8.832 0.840 1.00 0.00 O ATOM 307 CB ARG A 20 7.807 9.782 -1.611 1.00 0.00 C ATOM 308 CG ARG A 20 7.620 10.203 -3.105 1.00 0.00 C ATOM 309 CD ARG A 20 8.936 10.251 -3.916 1.00 0.00 C ATOM 310 NE ARG A 20 9.521 8.880 -4.030 1.00 0.00 N ATOM 311 CZ ARG A 20 10.774 8.693 -4.361 1.00 0.00 C ATOM 312 NH1 ARG A 20 11.556 9.711 -4.609 1.00 0.00 N ATOM 313 NH2 ARG A 20 11.210 7.467 -4.432 1.00 0.00 N ATOM 0 H ARG A 20 6.620 7.783 -2.458 1.00 0.00 H new ATOM 0 HA ARG A 20 9.400 8.293 -1.841 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.843 9.835 -1.105 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.464 10.500 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.935 9.504 -3.585 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.149 11.185 -3.138 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.745 10.657 -4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.647 10.919 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 20 8.929 8.070 -3.845 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.191 10.662 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.531 9.555 -4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.581 6.690 -4.233 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.181 7.285 -4.687 1.00 0.00 H new ATOM 327 N CYS A 21 8.048 6.857 0.455 1.00 0.00 N ATOM 328 CA CYS A 21 8.101 6.422 1.888 1.00 0.00 C ATOM 329 C CYS A 21 8.779 5.044 1.984 1.00 0.00 C ATOM 330 O CYS A 21 9.204 4.643 3.050 1.00 0.00 O ATOM 331 CB CYS A 21 6.680 6.317 2.433 1.00 0.00 C ATOM 332 SG CYS A 21 5.574 7.738 2.271 1.00 0.00 S ATOM 0 H CYS A 21 7.633 6.174 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 21 8.669 7.150 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.201 5.469 1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.751 6.074 3.493 1.00 0.00 H new HETATM 337 N CY3 A 22 8.853 4.366 0.863 1.00 0.00 N HETATM 338 CA CY3 A 22 9.480 3.008 0.806 1.00 0.00 C HETATM 339 C CY3 A 22 10.382 2.857 -0.422 1.00 0.00 C HETATM 340 O CY3 A 22 10.779 1.774 -0.802 1.00 0.00 O HETATM 341 CB CY3 A 22 8.307 1.993 0.825 1.00 0.00 C HETATM 342 SG CY3 A 22 7.409 2.011 2.398 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.734 3.934 -1.067 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.334 3.863 -1.889 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.409 4.847 -0.750 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.617 2.223 0.013 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.694 0.991 0.641 1.00 0.00 H new HETATM 0 HA CY3 A 22 10.141 2.834 1.655 1.00 0.00 H new HETATM 0 H CY3 A 22 9.053 5.051 0.134 1.00 0.00 H new TER 350 CY3 A 22