USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, 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 NoAdj-H: A 22 CY3 H : 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 100:sc= 0.754 USER MOD Single : A 13 SER OG : rot 180:sc= 0.00122 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.0409 (180deg=-0.446) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0.162 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.39 F(o=-3,f=-2.4) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -6.495 4.957 -1.149 1.00 0.00 N HETATM 2 CA PCA A 1 -6.005 5.045 0.242 1.00 0.00 C HETATM 3 CB PCA A 1 -6.738 3.946 1.031 1.00 0.00 C HETATM 4 CG PCA A 1 -7.589 3.145 0.047 1.00 0.00 C HETATM 5 CD PCA A 1 -7.331 3.770 -1.301 1.00 0.00 C HETATM 6 OE PCA A 1 -7.762 3.341 -2.353 1.00 0.00 O HETATM 7 C PCA A 1 -4.479 4.892 0.322 1.00 0.00 C HETATM 8 O PCA A 1 -3.858 4.457 -0.630 1.00 0.00 O HETATM 0 H2 PCA A 1 -7.529 5.065 -1.160 1.00 0.00 H new HETATM 0 HA PCA A 1 -6.214 6.027 0.666 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -6.022 3.295 1.533 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -7.365 4.387 1.806 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -7.310 2.091 0.052 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -8.646 3.196 0.309 1.00 0.00 H new ATOM 15 N ARG A 2 -3.943 5.259 1.460 1.00 0.00 N ATOM 16 CA ARG A 2 -2.469 5.168 1.687 1.00 0.00 C ATOM 17 C ARG A 2 -2.124 3.849 2.393 1.00 0.00 C ATOM 18 O ARG A 2 -2.047 3.789 3.606 1.00 0.00 O ATOM 19 CB ARG A 2 -1.988 6.365 2.562 1.00 0.00 C ATOM 20 CG ARG A 2 -2.144 7.754 1.881 1.00 0.00 C ATOM 21 CD ARG A 2 -3.611 8.127 1.578 1.00 0.00 C ATOM 22 NE ARG A 2 -3.633 9.513 1.009 1.00 0.00 N ATOM 23 CZ ARG A 2 -3.578 10.576 1.778 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.502 10.456 3.077 1.00 0.00 N ATOM 25 NH2 ARG A 2 -3.601 11.748 1.208 1.00 0.00 N ATOM 0 H ARG A 2 -4.473 5.623 2.252 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.965 5.202 0.721 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.549 6.366 3.497 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.940 6.214 2.819 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.709 8.517 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.576 7.760 0.951 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.045 7.419 0.872 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.211 8.079 2.487 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.692 9.634 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.485 9.530 3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.460 11.289 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.660 11.820 0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.560 12.593 1.778 1.00 0.00 H new ATOM 39 N LEU A 3 -1.926 2.818 1.612 1.00 0.00 N ATOM 40 CA LEU A 3 -1.581 1.487 2.195 1.00 0.00 C ATOM 41 C LEU A 3 -0.071 1.517 2.479 1.00 0.00 C ATOM 42 O LEU A 3 0.355 1.550 3.615 1.00 0.00 O ATOM 43 CB LEU A 3 -1.914 0.349 1.187 1.00 0.00 C ATOM 44 CG LEU A 3 -3.435 0.176 0.882 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.070 1.420 0.223 1.00 0.00 C ATOM 46 CD2 LEU A 3 -3.604 -1.031 -0.063 1.00 0.00 C ATOM 0 H LEU A 3 -1.989 2.841 0.594 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.153 1.296 3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.389 0.545 0.252 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.526 -0.591 1.579 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.946 0.025 1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.128 1.234 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.964 2.278 0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.567 1.628 -0.722 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.661 -1.170 -0.290 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.056 -0.849 -0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.215 -1.928 0.419 1.00 0.00 H new ATOM 58 N CYS A 4 0.668 1.501 1.399 1.00 0.00 N ATOM 59 CA CYS A 4 2.160 1.531 1.379 1.00 0.00 C ATOM 60 C CYS A 4 2.716 2.570 2.365 1.00 0.00 C ATOM 61 O CYS A 4 3.523 2.257 3.219 1.00 0.00 O ATOM 62 CB CYS A 4 2.640 1.900 -0.029 1.00 0.00 C ATOM 63 SG CYS A 4 1.966 1.103 -1.507 1.00 0.00 S ATOM 0 H CYS A 4 0.262 1.466 0.464 1.00 0.00 H new ATOM 0 HA CYS A 4 2.518 0.543 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.477 2.971 -0.147 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.718 1.738 -0.047 1.00 0.00 H new ATOM 68 N CYS A 5 2.242 3.779 2.194 1.00 0.00 N ATOM 69 CA CYS A 5 2.687 4.908 3.060 1.00 0.00 C ATOM 70 C CYS A 5 2.045 4.894 4.451 1.00 0.00 C ATOM 71 O CYS A 5 2.729 5.101 5.435 1.00 0.00 O ATOM 72 CB CYS A 5 2.349 6.241 2.375 1.00 0.00 C ATOM 73 SG CYS A 5 3.123 7.678 3.152 1.00 0.00 S ATOM 0 H CYS A 5 1.557 4.032 1.482 1.00 0.00 H new ATOM 0 HA CYS A 5 3.762 4.792 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.661 6.192 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.267 6.376 2.378 1.00 0.00 H new ATOM 78 N GLY A 6 0.756 4.654 4.494 1.00 0.00 N ATOM 79 CA GLY A 6 0.029 4.620 5.804 1.00 0.00 C ATOM 80 C GLY A 6 0.639 3.594 6.762 1.00 0.00 C ATOM 81 O GLY A 6 0.654 3.798 7.961 1.00 0.00 O ATOM 0 H GLY A 6 0.174 4.479 3.675 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.058 5.609 6.262 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.020 4.379 5.632 1.00 0.00 H new ATOM 85 N PHE A 7 1.127 2.521 6.192 1.00 0.00 N ATOM 86 CA PHE A 7 1.752 1.436 7.000 1.00 0.00 C ATOM 87 C PHE A 7 2.669 0.523 6.144 1.00 0.00 C ATOM 88 O PHE A 7 2.322 0.129 5.043 1.00 0.00 O ATOM 89 CB PHE A 7 0.613 0.620 7.668 1.00 0.00 C ATOM 90 CG PHE A 7 -0.380 0.087 6.623 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.124 -1.095 5.969 1.00 0.00 C ATOM 92 CD2 PHE A 7 -1.540 0.780 6.329 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.008 -1.589 5.034 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.428 0.290 5.394 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.162 -0.897 4.745 1.00 0.00 C ATOM 0 H PHE A 7 1.117 2.351 5.186 1.00 0.00 H new ATOM 0 HA PHE A 7 2.396 1.878 7.760 1.00 0.00 H new ATOM 0 HB2 PHE A 7 1.039 -0.214 8.226 1.00 0.00 H new ATOM 0 HB3 PHE A 7 0.086 1.248 8.386 1.00 0.00 H new ATOM 0 HD1 PHE A 7 0.780 -1.643 6.190 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.752 1.711 6.835 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -0.795 -2.519 4.528 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.332 0.837 5.170 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.856 -1.282 4.013 1.00 0.00 H new HETATM 105 N HYP A 8 3.827 0.208 6.688 1.00 0.00 N HETATM 106 CA HYP A 8 4.916 -0.438 5.931 1.00 0.00 C HETATM 107 C HYP A 8 4.577 -1.867 5.491 1.00 0.00 C HETATM 108 O HYP A 8 5.347 -2.463 4.761 1.00 0.00 O HETATM 109 CB HYP A 8 6.119 -0.371 6.863 1.00 0.00 C HETATM 110 CG HYP A 8 5.503 -0.387 8.219 1.00 0.00 C HETATM 111 CD HYP A 8 4.239 0.420 8.093 1.00 0.00 C HETATM 112 OD1 HYP A 8 6.387 0.197 9.164 1.00 0.00 O HETATM 0 HD23 HYP A 8 4.415 1.475 8.304 1.00 0.00 H new HETATM 0 HD22 HYP A 8 3.474 0.078 8.791 1.00 0.00 H new HETATM 0 HG HYP A 8 5.296 -1.399 8.566 1.00 0.00 H new HETATM 0 HD1 HYP A 8 5.972 0.183 10.052 1.00 0.00 H new HETATM 0 HB3 HYP A 8 6.790 -1.218 6.716 1.00 0.00 H new HETATM 0 HB2 HYP A 8 6.706 0.533 6.698 1.00 0.00 H new HETATM 0 HA HYP A 8 5.107 0.070 4.986 1.00 0.00 H new ATOM 120 N LYS A 9 3.452 -2.365 5.943 1.00 0.00 N ATOM 121 CA LYS A 9 3.055 -3.751 5.556 1.00 0.00 C ATOM 122 C LYS A 9 2.874 -3.797 4.040 1.00 0.00 C ATOM 123 O LYS A 9 3.203 -4.801 3.435 1.00 0.00 O ATOM 124 CB LYS A 9 1.726 -4.154 6.232 1.00 0.00 C ATOM 125 CG LYS A 9 1.853 -4.030 7.764 1.00 0.00 C ATOM 126 CD LYS A 9 0.518 -4.439 8.414 1.00 0.00 C ATOM 127 CE LYS A 9 0.638 -4.321 9.940 1.00 0.00 C ATOM 128 NZ LYS A 9 -0.648 -4.716 10.579 1.00 0.00 N ATOM 0 H LYS A 9 2.799 -1.877 6.556 1.00 0.00 H new ATOM 0 HA LYS A 9 3.831 -4.445 5.878 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.918 -3.516 5.873 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.467 -5.178 5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.659 -4.667 8.127 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.107 -3.006 8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.287 -3.800 8.051 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.263 -5.462 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.445 -4.959 10.301 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.893 -3.298 10.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.562 -4.634 11.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.408 -4.090 10.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.873 -5.700 10.327 1.00 0.00 H new ATOM 142 N SER A 10 2.368 -2.729 3.456 1.00 0.00 N ATOM 143 CA SER A 10 2.190 -2.758 1.979 1.00 0.00 C ATOM 144 C SER A 10 3.525 -2.452 1.281 1.00 0.00 C ATOM 145 O SER A 10 3.666 -2.777 0.121 1.00 0.00 O ATOM 146 CB SER A 10 1.102 -1.737 1.631 1.00 0.00 C ATOM 147 OG SER A 10 -0.061 -2.299 2.222 1.00 0.00 O ATOM 0 H SER A 10 2.082 -1.870 3.926 1.00 0.00 H new ATOM 0 HA SER A 10 1.880 -3.744 1.632 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.327 -0.752 2.039 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.990 -1.617 0.553 1.00 0.00 H new ATOM 0 HG SER A 10 -0.241 -1.855 3.077 1.00 0.00 H new ATOM 153 N CYS A 11 4.466 -1.853 1.982 1.00 0.00 N ATOM 154 CA CYS A 11 5.795 -1.537 1.348 1.00 0.00 C ATOM 155 C CYS A 11 6.579 -2.802 0.948 1.00 0.00 C ATOM 156 O CYS A 11 7.625 -2.707 0.332 1.00 0.00 O ATOM 157 CB CYS A 11 6.702 -0.728 2.302 1.00 0.00 C ATOM 158 SG CYS A 11 6.276 0.965 2.776 1.00 0.00 S ATOM 0 H CYS A 11 4.373 -1.571 2.958 1.00 0.00 H new ATOM 0 HA CYS A 11 5.551 -0.957 0.458 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.793 -1.305 3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 11 7.693 -0.693 1.849 1.00 0.00 H new ATOM 163 N ARG A 12 6.050 -3.947 1.300 1.00 0.00 N ATOM 164 CA ARG A 12 6.721 -5.245 0.968 1.00 0.00 C ATOM 165 C ARG A 12 6.376 -5.492 -0.529 1.00 0.00 C ATOM 166 O ARG A 12 7.073 -6.189 -1.238 1.00 0.00 O ATOM 167 CB ARG A 12 6.114 -6.334 1.878 1.00 0.00 C ATOM 168 CG ARG A 12 6.997 -7.600 2.139 1.00 0.00 C ATOM 169 CD ARG A 12 7.617 -8.302 0.905 1.00 0.00 C ATOM 170 NE ARG A 12 8.733 -7.469 0.346 1.00 0.00 N ATOM 171 CZ ARG A 12 9.875 -7.317 0.970 1.00 0.00 C ATOM 172 NH1 ARG A 12 10.092 -7.890 2.125 1.00 0.00 N ATOM 173 NH2 ARG A 12 10.784 -6.574 0.401 1.00 0.00 N ATOM 0 H ARG A 12 5.171 -4.040 1.809 1.00 0.00 H new ATOM 0 HA ARG A 12 7.800 -5.247 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.876 -5.880 2.840 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.172 -6.660 1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.809 -7.313 2.807 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.389 -8.331 2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.993 -9.286 1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.853 -8.459 0.144 1.00 0.00 H new ATOM 0 HE ARG A 12 8.598 -7.004 -0.552 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.367 -8.465 2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.987 -7.762 2.598 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.593 -6.135 -0.500 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.686 -6.432 0.857 1.00 0.00 H new ATOM 187 N SER A 13 5.294 -4.900 -0.978 1.00 0.00 N ATOM 188 CA SER A 13 4.859 -5.062 -2.399 1.00 0.00 C ATOM 189 C SER A 13 5.816 -4.299 -3.322 1.00 0.00 C ATOM 190 O SER A 13 6.282 -3.228 -2.983 1.00 0.00 O ATOM 191 CB SER A 13 3.433 -4.508 -2.554 1.00 0.00 C ATOM 192 OG SER A 13 3.114 -4.712 -3.925 1.00 0.00 O ATOM 0 H SER A 13 4.688 -4.305 -0.412 1.00 0.00 H new ATOM 0 HA SER A 13 4.872 -6.118 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.732 -5.030 -1.902 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.388 -3.452 -2.290 1.00 0.00 H new ATOM 0 HG SER A 13 2.209 -4.382 -4.103 1.00 0.00 H new ATOM 198 N ARG A 14 6.071 -4.888 -4.463 1.00 0.00 N ATOM 199 CA ARG A 14 6.987 -4.256 -5.462 1.00 0.00 C ATOM 200 C ARG A 14 6.358 -2.942 -5.954 1.00 0.00 C ATOM 201 O ARG A 14 7.055 -2.024 -6.338 1.00 0.00 O ATOM 202 CB ARG A 14 7.188 -5.235 -6.641 1.00 0.00 C ATOM 203 CG ARG A 14 8.166 -4.657 -7.696 1.00 0.00 C ATOM 204 CD ARG A 14 9.571 -4.448 -7.086 1.00 0.00 C ATOM 205 NE ARG A 14 10.454 -3.855 -8.138 1.00 0.00 N ATOM 206 CZ ARG A 14 10.517 -2.560 -8.335 1.00 0.00 C ATOM 207 NH1 ARG A 14 9.804 -1.735 -7.613 1.00 0.00 N ATOM 208 NH2 ARG A 14 11.314 -2.123 -9.270 1.00 0.00 N ATOM 0 H ARG A 14 5.681 -5.786 -4.748 1.00 0.00 H new ATOM 0 HA ARG A 14 7.955 -4.037 -5.012 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.573 -6.183 -6.267 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.227 -5.444 -7.110 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.231 -5.334 -8.547 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.783 -3.708 -8.072 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.515 -3.788 -6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.979 -5.397 -6.738 1.00 0.00 H new ATOM 0 HE ARG A 14 11.022 -4.474 -8.717 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.188 -2.096 -6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.864 -0.730 -7.778 1.00 0.00 H new ATOM 0 HH21 ARG A 14 11.864 -2.782 -9.821 1.00 0.00 H new ATOM 0 HH22 ARG A 14 11.388 -1.122 -9.450 1.00 0.00 H new ATOM 222 N GLN A 15 5.048 -2.907 -5.919 1.00 0.00 N ATOM 223 CA GLN A 15 4.290 -1.698 -6.360 1.00 0.00 C ATOM 224 C GLN A 15 4.565 -0.563 -5.365 1.00 0.00 C ATOM 225 O GLN A 15 4.683 0.584 -5.749 1.00 0.00 O ATOM 226 CB GLN A 15 2.793 -2.053 -6.390 1.00 0.00 C ATOM 227 CG GLN A 15 1.964 -0.837 -6.849 1.00 0.00 C ATOM 228 CD GLN A 15 0.484 -1.230 -6.868 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.115 -1.408 -7.910 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.140 -1.378 -5.732 1.00 0.00 N ATOM 0 H GLN A 15 4.464 -3.679 -5.598 1.00 0.00 H new ATOM 0 HA GLN A 15 4.598 -1.375 -7.354 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.625 -2.892 -7.065 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.468 -2.371 -5.399 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.123 0.005 -6.175 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.282 -0.515 -7.841 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.357 -1.230 -4.854 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.125 -1.642 -5.722 1.00 0.00 H new ATOM 239 N CYS A 16 4.656 -0.938 -4.113 1.00 0.00 N ATOM 240 CA CYS A 16 4.923 0.051 -3.030 1.00 0.00 C ATOM 241 C CYS A 16 6.413 0.372 -2.846 1.00 0.00 C ATOM 242 O CYS A 16 6.748 1.406 -2.297 1.00 0.00 O ATOM 243 CB CYS A 16 4.418 -0.469 -1.709 1.00 0.00 C ATOM 244 SG CYS A 16 2.663 -0.783 -1.422 1.00 0.00 S ATOM 0 H CYS A 16 4.555 -1.902 -3.794 1.00 0.00 H new ATOM 0 HA CYS A 16 4.405 0.959 -3.337 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.942 -1.405 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.741 0.239 -0.946 1.00 0.00 H new ATOM 249 N LYS A 17 7.254 -0.519 -3.309 1.00 0.00 N ATOM 250 CA LYS A 17 8.736 -0.338 -3.193 1.00 0.00 C ATOM 251 C LYS A 17 9.258 1.077 -3.552 1.00 0.00 C ATOM 252 O LYS A 17 10.064 1.607 -2.811 1.00 0.00 O ATOM 253 CB LYS A 17 9.415 -1.408 -4.096 1.00 0.00 C ATOM 254 CG LYS A 17 10.965 -1.325 -4.044 1.00 0.00 C ATOM 255 CD LYS A 17 11.480 -1.571 -2.603 1.00 0.00 C ATOM 256 CE LYS A 17 13.018 -1.500 -2.578 1.00 0.00 C ATOM 257 NZ LYS A 17 13.483 -0.153 -3.016 1.00 0.00 N ATOM 0 H LYS A 17 6.970 -1.382 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 17 8.992 -0.461 -2.141 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.096 -2.402 -3.781 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.081 -1.277 -5.125 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.396 -2.063 -4.720 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.293 -0.345 -4.390 1.00 0.00 H new ATOM 0 HD2 LYS A 17 11.062 -0.826 -1.926 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.146 -2.547 -2.250 1.00 0.00 H new ATOM 0 HE2 LYS A 17 13.382 -1.708 -1.572 1.00 0.00 H new ATOM 0 HE3 LYS A 17 13.434 -2.266 -3.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 14.478 -0.023 -2.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.395 -0.074 -4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.901 0.580 -2.562 1.00 0.00 H new HETATM 271 N HYP A 18 8.808 1.656 -4.646 1.00 0.00 N HETATM 272 CA HYP A 18 9.367 2.922 -5.149 1.00 0.00 C HETATM 273 C HYP A 18 8.727 4.173 -4.514 1.00 0.00 C HETATM 274 O HYP A 18 9.041 5.274 -4.927 1.00 0.00 O HETATM 275 CB HYP A 18 9.169 2.828 -6.662 1.00 0.00 C HETATM 276 CG HYP A 18 8.038 1.859 -6.869 1.00 0.00 C HETATM 277 CD HYP A 18 7.726 1.210 -5.540 1.00 0.00 C HETATM 278 OD1 HYP A 18 8.406 0.885 -7.837 1.00 0.00 O HETATM 0 HD23 HYP A 18 7.704 0.124 -5.625 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.750 1.520 -5.167 1.00 0.00 H new HETATM 0 HG HYP A 18 7.153 2.376 -7.239 1.00 0.00 H new HETATM 0 HD1 HYP A 18 7.666 0.256 -7.966 1.00 0.00 H new HETATM 0 HB3 HYP A 18 8.931 3.803 -7.086 1.00 0.00 H new HETATM 0 HB2 HYP A 18 10.077 2.480 -7.154 1.00 0.00 H new HETATM 0 HA HYP A 18 10.416 3.047 -4.881 1.00 0.00 H new ATOM 286 N HIS A 19 7.866 3.971 -3.544 1.00 0.00 N ATOM 287 CA HIS A 19 7.200 5.131 -2.874 1.00 0.00 C ATOM 288 C HIS A 19 8.179 5.933 -2.027 1.00 0.00 C ATOM 289 O HIS A 19 9.143 5.402 -1.516 1.00 0.00 O ATOM 290 CB HIS A 19 6.048 4.626 -1.973 1.00 0.00 C ATOM 291 CG HIS A 19 4.911 4.027 -2.813 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.895 3.468 -4.079 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.680 3.955 -2.427 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.675 3.088 -4.400 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.959 3.408 -3.353 1.00 0.00 N flip ATOM 0 H HIS A 19 7.597 3.054 -3.189 1.00 0.00 H new ATOM 0 HA HIS A 19 6.811 5.783 -3.656 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.427 3.875 -1.280 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.665 5.450 -1.371 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.308 4.300 -1.474 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.343 2.621 -5.315 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.955 3.246 -3.276 1.00 0.00 H new ATOM 303 N ARG A 20 7.881 7.202 -1.915 1.00 0.00 N ATOM 304 CA ARG A 20 8.733 8.138 -1.121 1.00 0.00 C ATOM 305 C ARG A 20 8.597 7.817 0.376 1.00 0.00 C ATOM 306 O ARG A 20 9.435 8.194 1.171 1.00 0.00 O ATOM 307 CB ARG A 20 8.287 9.608 -1.356 1.00 0.00 C ATOM 308 CG ARG A 20 8.426 10.103 -2.829 1.00 0.00 C ATOM 309 CD ARG A 20 7.524 9.328 -3.813 1.00 0.00 C ATOM 310 NE ARG A 20 7.640 9.969 -5.159 1.00 0.00 N ATOM 311 CZ ARG A 20 6.895 9.580 -6.164 1.00 0.00 C ATOM 312 NH1 ARG A 20 6.030 8.611 -6.014 1.00 0.00 N ATOM 313 NH2 ARG A 20 7.045 10.186 -7.308 1.00 0.00 N ATOM 0 H ARG A 20 7.067 7.637 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 20 9.768 8.017 -1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.246 9.711 -1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.876 10.260 -0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.178 11.163 -2.875 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.465 10.005 -3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.827 8.282 -3.863 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.489 9.344 -3.473 1.00 0.00 H new ATOM 0 HE ARG A 20 8.312 10.724 -5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.931 8.151 -5.109 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.454 8.315 -6.802 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.727 10.939 -7.401 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.481 9.907 -8.111 1.00 0.00 H new ATOM 327 N CYS A 21 7.534 7.123 0.696 1.00 0.00 N ATOM 328 CA CYS A 21 7.253 6.731 2.112 1.00 0.00 C ATOM 329 C CYS A 21 7.939 5.391 2.416 1.00 0.00 C ATOM 330 O CYS A 21 8.183 5.067 3.563 1.00 0.00 O ATOM 331 CB CYS A 21 5.755 6.575 2.294 1.00 0.00 C ATOM 332 SG CYS A 21 4.655 7.946 1.864 1.00 0.00 S ATOM 0 H CYS A 21 6.836 6.806 0.023 1.00 0.00 H new ATOM 0 HA CYS A 21 7.632 7.498 2.788 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.443 5.711 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.577 6.330 3.341 1.00 0.00 H new HETATM 337 N CY3 A 22 8.224 4.662 1.365 1.00 0.00 N HETATM 338 CA CY3 A 22 8.890 3.330 1.484 1.00 0.00 C HETATM 339 C CY3 A 22 10.299 3.478 0.894 1.00 0.00 C HETATM 340 O CY3 A 22 11.079 2.548 0.840 1.00 0.00 O HETATM 341 CB CY3 A 22 8.103 2.282 0.682 1.00 0.00 C HETATM 342 SG CY3 A 22 6.351 1.977 1.028 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.649 4.646 0.429 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.578 4.778 0.030 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 9.993 5.426 0.465 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 8.179 2.559 -0.369 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.623 1.331 0.799 1.00 0.00 H new HETATM 0 HA CY3 A 22 8.932 3.007 2.524 1.00 0.00 H new TER 350 CY3 A 22