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+ -136:sc= -0.0881 (180deg=-0.645) USER MOD Single : A 10 SER OG : rot 97:sc= 0.0412 USER MOD Single : A 13 SER OG : rot 180:sc= -0.0949 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.13 F(o=-3.5,f=-2.1) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -5.025 4.072 -3.056 1.00 0.00 N HETATM 2 CA PCA A 1 -4.680 4.564 -1.707 1.00 0.00 C HETATM 3 CB PCA A 1 -5.463 3.684 -0.729 1.00 0.00 C HETATM 4 CG PCA A 1 -5.726 2.374 -1.462 1.00 0.00 C HETATM 5 CD PCA A 1 -5.628 2.747 -2.926 1.00 0.00 C HETATM 6 OE PCA A 1 -5.995 2.042 -3.844 1.00 0.00 O HETATM 7 C PCA A 1 -3.168 4.513 -1.454 1.00 0.00 C HETATM 8 O PCA A 1 -2.437 3.943 -2.242 1.00 0.00 O HETATM 0 H2 PCA A 1 -6.055 4.121 -3.191 1.00 0.00 H new HETATM 0 HA PCA A 1 -4.948 5.613 -1.585 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -4.893 3.513 0.184 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -6.398 4.162 -0.436 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -4.993 1.613 -1.194 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -6.709 1.970 -1.218 1.00 0.00 H new ATOM 15 N ARG A 2 -2.770 5.112 -0.361 1.00 0.00 N ATOM 16 CA ARG A 2 -1.324 5.143 0.019 1.00 0.00 C ATOM 17 C ARG A 2 -1.080 4.152 1.168 1.00 0.00 C ATOM 18 O ARG A 2 -0.355 4.428 2.104 1.00 0.00 O ATOM 19 CB ARG A 2 -0.967 6.593 0.429 1.00 0.00 C ATOM 20 CG ARG A 2 -1.214 7.520 -0.782 1.00 0.00 C ATOM 21 CD ARG A 2 -0.851 8.969 -0.422 1.00 0.00 C ATOM 22 NE ARG A 2 -1.113 9.824 -1.623 1.00 0.00 N ATOM 23 CZ ARG A 2 -2.313 10.267 -1.913 1.00 0.00 C ATOM 24 NH1 ARG A 2 -3.338 9.979 -1.155 1.00 0.00 N ATOM 25 NH2 ARG A 2 -2.446 11.003 -2.983 1.00 0.00 N ATOM 0 H ARG A 2 -3.393 5.587 0.293 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.689 4.845 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.575 6.907 1.277 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.075 6.652 0.745 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.617 7.188 -1.631 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.259 7.464 -1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.444 9.311 0.426 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.196 9.037 -0.127 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.334 10.069 -2.234 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.211 9.402 -0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.265 10.332 -1.395 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.632 11.215 -3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.364 11.366 -3.241 1.00 0.00 H new ATOM 39 N LEU A 3 -1.721 3.018 1.029 1.00 0.00 N ATOM 40 CA LEU A 3 -1.636 1.896 2.019 1.00 0.00 C ATOM 41 C LEU A 3 -0.187 1.651 2.489 1.00 0.00 C ATOM 42 O LEU A 3 0.085 1.510 3.665 1.00 0.00 O ATOM 43 CB LEU A 3 -2.240 0.618 1.342 1.00 0.00 C ATOM 44 CG LEU A 3 -1.516 0.114 0.036 1.00 0.00 C ATOM 45 CD1 LEU A 3 -2.232 -1.162 -0.461 1.00 0.00 C ATOM 46 CD2 LEU A 3 -1.523 1.135 -1.130 1.00 0.00 C ATOM 0 H LEU A 3 -2.327 2.815 0.234 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.201 2.153 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -2.233 -0.192 2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.283 0.820 1.099 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.475 -0.058 0.311 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.743 -1.525 -1.365 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.184 -1.930 0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.275 -0.932 -0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.005 0.709 -1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.552 1.366 -1.405 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.017 2.048 -0.817 1.00 0.00 H new ATOM 58 N CYS A 4 0.675 1.611 1.510 1.00 0.00 N ATOM 59 CA CYS A 4 2.141 1.400 1.659 1.00 0.00 C ATOM 60 C CYS A 4 2.742 2.289 2.764 1.00 0.00 C ATOM 61 O CYS A 4 3.217 1.802 3.773 1.00 0.00 O ATOM 62 CB CYS A 4 2.804 1.734 0.318 1.00 0.00 C ATOM 63 SG CYS A 4 2.169 1.033 -1.225 1.00 0.00 S ATOM 0 H CYS A 4 0.393 1.726 0.537 1.00 0.00 H new ATOM 0 HA CYS A 4 2.320 0.363 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.783 2.818 0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.851 1.442 0.396 1.00 0.00 H new ATOM 68 N CYS A 5 2.689 3.576 2.520 1.00 0.00 N ATOM 69 CA CYS A 5 3.235 4.580 3.484 1.00 0.00 C ATOM 70 C CYS A 5 2.420 4.628 4.782 1.00 0.00 C ATOM 71 O CYS A 5 2.975 4.735 5.859 1.00 0.00 O ATOM 72 CB CYS A 5 3.217 5.972 2.831 1.00 0.00 C ATOM 73 SG CYS A 5 4.126 7.254 3.729 1.00 0.00 S ATOM 0 H CYS A 5 2.282 3.980 1.676 1.00 0.00 H new ATOM 0 HA CYS A 5 4.253 4.283 3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.632 5.890 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.181 6.292 2.722 1.00 0.00 H new ATOM 78 N GLY A 6 1.122 4.544 4.627 1.00 0.00 N ATOM 79 CA GLY A 6 0.187 4.576 5.793 1.00 0.00 C ATOM 80 C GLY A 6 0.531 3.479 6.800 1.00 0.00 C ATOM 81 O GLY A 6 0.447 3.685 7.996 1.00 0.00 O ATOM 0 H GLY A 6 0.662 4.453 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.239 5.550 6.279 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.838 4.447 5.446 1.00 0.00 H new ATOM 85 N PHE A 7 0.909 2.343 6.271 1.00 0.00 N ATOM 86 CA PHE A 7 1.279 1.184 7.132 1.00 0.00 C ATOM 87 C PHE A 7 2.135 0.138 6.378 1.00 0.00 C ATOM 88 O PHE A 7 1.871 -0.209 5.238 1.00 0.00 O ATOM 89 CB PHE A 7 -0.028 0.544 7.674 1.00 0.00 C ATOM 90 CG PHE A 7 -0.987 0.143 6.545 1.00 0.00 C ATOM 91 CD1 PHE A 7 -0.855 -1.079 5.922 1.00 0.00 C ATOM 92 CD2 PHE A 7 -2.000 0.996 6.148 1.00 0.00 C ATOM 93 CE1 PHE A 7 -1.719 -1.451 4.914 1.00 0.00 C ATOM 94 CE2 PHE A 7 -2.866 0.627 5.141 1.00 0.00 C ATOM 95 CZ PHE A 7 -2.726 -0.596 4.525 1.00 0.00 C ATOM 0 H PHE A 7 0.977 2.170 5.268 1.00 0.00 H new ATOM 0 HA PHE A 7 1.897 1.541 7.956 1.00 0.00 H new ATOM 0 HB2 PHE A 7 0.219 -0.336 8.268 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.527 1.248 8.340 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -0.067 -1.752 6.226 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.113 1.956 6.629 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.606 -2.410 4.431 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -3.655 1.298 4.835 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.406 -0.885 3.737 1.00 0.00 H new HETATM 105 N HYP A 8 3.150 -0.344 7.066 1.00 0.00 N HETATM 106 CA HYP A 8 4.284 -1.043 6.436 1.00 0.00 C HETATM 107 C HYP A 8 3.893 -2.401 5.842 1.00 0.00 C HETATM 108 O HYP A 8 4.719 -3.056 5.237 1.00 0.00 O HETATM 109 CB HYP A 8 5.323 -1.155 7.546 1.00 0.00 C HETATM 110 CG HYP A 8 4.490 -1.226 8.779 1.00 0.00 C HETATM 111 CD HYP A 8 3.339 -0.288 8.534 1.00 0.00 C HETATM 112 OD1 HYP A 8 5.245 -0.814 9.910 1.00 0.00 O HETATM 0 HD23 HYP A 8 3.567 0.723 8.870 1.00 0.00 H new HETATM 0 HD22 HYP A 8 2.442 -0.606 9.066 1.00 0.00 H new HETATM 0 HG HYP A 8 4.146 -2.240 8.984 1.00 0.00 H new HETATM 0 HD1 HYP A 8 4.685 -0.864 10.713 1.00 0.00 H new HETATM 0 HB3 HYP A 8 5.946 -2.042 7.428 1.00 0.00 H new HETATM 0 HB2 HYP A 8 5.993 -0.295 7.560 1.00 0.00 H new HETATM 0 HA HYP A 8 4.669 -0.499 5.574 1.00 0.00 H new ATOM 120 N LYS A 9 2.650 -2.764 6.036 1.00 0.00 N ATOM 121 CA LYS A 9 2.157 -4.065 5.506 1.00 0.00 C ATOM 122 C LYS A 9 2.214 -4.034 3.980 1.00 0.00 C ATOM 123 O LYS A 9 2.541 -5.045 3.388 1.00 0.00 O ATOM 124 CB LYS A 9 0.702 -4.306 5.963 1.00 0.00 C ATOM 125 CG LYS A 9 0.574 -4.173 7.505 1.00 0.00 C ATOM 126 CD LYS A 9 1.478 -5.191 8.242 1.00 0.00 C ATOM 127 CE LYS A 9 1.325 -5.006 9.762 1.00 0.00 C ATOM 128 NZ LYS A 9 1.737 -3.628 10.156 1.00 0.00 N ATOM 0 H LYS A 9 1.956 -2.212 6.540 1.00 0.00 H new ATOM 0 HA LYS A 9 2.784 -4.872 5.885 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.041 -3.589 5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.379 -5.300 5.652 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.843 -3.161 7.807 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.464 -4.328 7.799 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.205 -6.208 7.959 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.518 -5.048 7.950 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.290 -5.182 10.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.935 -5.740 10.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.326 -3.673 11.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.282 -3.194 9.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.891 -3.054 10.348 1.00 0.00 H new ATOM 142 N SER A 10 1.909 -2.904 3.374 1.00 0.00 N ATOM 143 CA SER A 10 1.967 -2.873 1.882 1.00 0.00 C ATOM 144 C SER A 10 3.352 -2.395 1.421 1.00 0.00 C ATOM 145 O SER A 10 3.773 -2.714 0.331 1.00 0.00 O ATOM 146 CB SER A 10 0.859 -1.940 1.392 1.00 0.00 C ATOM 147 OG SER A 10 -0.332 -2.566 1.846 1.00 0.00 O ATOM 0 H SER A 10 1.633 -2.035 3.832 1.00 0.00 H new ATOM 0 HA SER A 10 1.814 -3.868 1.464 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.967 -0.937 1.806 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.870 -1.840 0.307 1.00 0.00 H new ATOM 0 HG SER A 10 -0.614 -2.158 2.691 1.00 0.00 H new ATOM 153 N CYS A 11 4.016 -1.652 2.272 1.00 0.00 N ATOM 154 CA CYS A 11 5.386 -1.095 1.991 1.00 0.00 C ATOM 155 C CYS A 11 6.428 -2.122 1.498 1.00 0.00 C ATOM 156 O CYS A 11 7.397 -1.753 0.865 1.00 0.00 O ATOM 157 CB CYS A 11 5.854 -0.439 3.283 1.00 0.00 C ATOM 158 SG CYS A 11 7.460 0.382 3.431 1.00 0.00 S ATOM 0 H CYS A 11 3.652 -1.396 3.190 1.00 0.00 H new ATOM 0 HA CYS A 11 5.302 -0.394 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.100 0.302 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.826 -1.211 4.052 1.00 0.00 H new ATOM 163 N ARG A 12 6.194 -3.374 1.803 1.00 0.00 N ATOM 164 CA ARG A 12 7.125 -4.480 1.390 1.00 0.00 C ATOM 165 C ARG A 12 6.918 -4.886 -0.085 1.00 0.00 C ATOM 166 O ARG A 12 7.745 -5.558 -0.670 1.00 0.00 O ATOM 167 CB ARG A 12 6.859 -5.675 2.341 1.00 0.00 C ATOM 168 CG ARG A 12 7.767 -6.887 2.018 1.00 0.00 C ATOM 169 CD ARG A 12 7.449 -8.035 2.997 1.00 0.00 C ATOM 170 NE ARG A 12 8.314 -9.207 2.652 1.00 0.00 N ATOM 171 CZ ARG A 12 8.031 -10.003 1.650 1.00 0.00 C ATOM 172 NH1 ARG A 12 6.974 -9.797 0.910 1.00 0.00 N ATOM 173 NH2 ARG A 12 8.837 -11.003 1.414 1.00 0.00 N ATOM 0 H ARG A 12 5.380 -3.687 2.332 1.00 0.00 H new ATOM 0 HA ARG A 12 8.160 -4.146 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.025 -5.362 3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.814 -5.974 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.605 -7.214 0.991 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.816 -6.603 2.101 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.632 -7.719 4.024 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.396 -8.309 2.930 1.00 0.00 H new ATOM 0 HE ARG A 12 9.146 -9.391 3.212 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.358 -9.009 1.109 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.765 -10.424 0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.658 -11.146 2.002 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.645 -11.641 0.642 1.00 0.00 H new ATOM 187 N SER A 13 5.816 -4.454 -0.639 1.00 0.00 N ATOM 188 CA SER A 13 5.467 -4.766 -2.055 1.00 0.00 C ATOM 189 C SER A 13 6.346 -4.028 -3.068 1.00 0.00 C ATOM 190 O SER A 13 6.870 -2.963 -2.806 1.00 0.00 O ATOM 191 CB SER A 13 3.984 -4.394 -2.279 1.00 0.00 C ATOM 192 OG SER A 13 3.697 -4.719 -3.634 1.00 0.00 O ATOM 0 H SER A 13 5.125 -3.882 -0.154 1.00 0.00 H new ATOM 0 HA SER A 13 5.640 -5.830 -2.218 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.336 -4.948 -1.600 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.815 -3.334 -2.088 1.00 0.00 H new ATOM 0 HG SER A 13 2.762 -4.503 -3.831 1.00 0.00 H new ATOM 198 N ARG A 14 6.457 -4.663 -4.207 1.00 0.00 N ATOM 199 CA ARG A 14 7.257 -4.135 -5.351 1.00 0.00 C ATOM 200 C ARG A 14 6.534 -2.851 -5.778 1.00 0.00 C ATOM 201 O ARG A 14 7.152 -1.827 -5.986 1.00 0.00 O ATOM 202 CB ARG A 14 7.251 -5.238 -6.439 1.00 0.00 C ATOM 203 CG ARG A 14 8.039 -4.913 -7.744 1.00 0.00 C ATOM 204 CD ARG A 14 7.474 -3.703 -8.519 1.00 0.00 C ATOM 205 NE ARG A 14 6.009 -3.914 -8.739 1.00 0.00 N ATOM 206 CZ ARG A 14 5.253 -2.989 -9.276 1.00 0.00 C ATOM 207 NH1 ARG A 14 5.764 -1.842 -9.646 1.00 0.00 N ATOM 208 NH2 ARG A 14 3.982 -3.245 -9.424 1.00 0.00 N ATOM 0 H ARG A 14 6.008 -5.559 -4.396 1.00 0.00 H new ATOM 0 HA ARG A 14 8.298 -3.899 -5.131 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.663 -6.150 -6.007 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.216 -5.452 -6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.081 -4.718 -7.491 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.027 -5.788 -8.394 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.643 -2.783 -7.959 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.987 -3.593 -9.474 1.00 0.00 H new ATOM 0 HE ARG A 14 5.588 -4.801 -8.464 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.760 -1.662 -9.517 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.166 -1.128 -10.063 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.605 -4.144 -9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.366 -2.546 -9.839 1.00 0.00 H new ATOM 222 N GLN A 15 5.234 -2.962 -5.885 1.00 0.00 N ATOM 223 CA GLN A 15 4.381 -1.803 -6.289 1.00 0.00 C ATOM 224 C GLN A 15 4.565 -0.631 -5.307 1.00 0.00 C ATOM 225 O GLN A 15 4.470 0.516 -5.701 1.00 0.00 O ATOM 226 CB GLN A 15 2.924 -2.298 -6.315 1.00 0.00 C ATOM 227 CG GLN A 15 1.978 -1.173 -6.775 1.00 0.00 C ATOM 228 CD GLN A 15 0.550 -1.723 -6.811 1.00 0.00 C ATOM 229 OE1 GLN A 15 -0.007 -1.980 -7.860 1.00 0.00 O ATOM 230 NE2 GLN A 15 -0.078 -1.917 -5.683 1.00 0.00 N ATOM 0 H GLN A 15 4.718 -3.824 -5.706 1.00 0.00 H new ATOM 0 HA GLN A 15 4.665 -1.432 -7.274 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.836 -3.152 -6.987 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.633 -2.642 -5.322 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.040 -0.324 -6.094 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.270 -0.812 -7.761 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.384 -1.703 -4.799 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.030 -2.282 -5.686 1.00 0.00 H new ATOM 239 N CYS A 16 4.823 -0.958 -4.063 1.00 0.00 N ATOM 240 CA CYS A 16 5.027 0.096 -3.022 1.00 0.00 C ATOM 241 C CYS A 16 6.468 0.605 -2.955 1.00 0.00 C ATOM 242 O CYS A 16 6.711 1.690 -2.464 1.00 0.00 O ATOM 243 CB CYS A 16 4.662 -0.439 -1.651 1.00 0.00 C ATOM 244 SG CYS A 16 2.936 -0.828 -1.296 1.00 0.00 S ATOM 0 H CYS A 16 4.901 -1.917 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 16 4.381 0.925 -3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.245 -1.345 -1.485 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.993 0.292 -0.913 1.00 0.00 H new ATOM 249 N LYS A 17 7.379 -0.195 -3.444 1.00 0.00 N ATOM 250 CA LYS A 17 8.823 0.192 -3.438 1.00 0.00 C ATOM 251 C LYS A 17 9.090 1.598 -4.053 1.00 0.00 C ATOM 252 O LYS A 17 9.802 2.373 -3.444 1.00 0.00 O ATOM 253 CB LYS A 17 9.597 -0.908 -4.201 1.00 0.00 C ATOM 254 CG LYS A 17 11.117 -0.607 -4.221 1.00 0.00 C ATOM 255 CD LYS A 17 11.891 -1.748 -4.930 1.00 0.00 C ATOM 256 CE LYS A 17 11.446 -1.907 -6.401 1.00 0.00 C ATOM 257 NZ LYS A 17 12.234 -2.995 -7.043 1.00 0.00 N ATOM 0 H LYS A 17 7.183 -1.109 -3.852 1.00 0.00 H new ATOM 0 HA LYS A 17 9.163 0.270 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 17 9.421 -1.875 -3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 17 9.223 -0.978 -5.223 1.00 0.00 H new ATOM 0 HG2 LYS A 17 11.299 0.337 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 17 11.484 -0.491 -3.201 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.961 -1.541 -4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.729 -2.685 -4.397 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.382 -2.138 -6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.592 -0.971 -6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.935 -3.102 -8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 13.246 -2.756 -7.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 12.073 -3.887 -6.534 1.00 0.00 H new HETATM 271 N HYP A 18 8.541 1.911 -5.212 1.00 0.00 N HETATM 272 CA HYP A 18 8.731 3.239 -5.840 1.00 0.00 C HETATM 273 C HYP A 18 8.155 4.425 -5.033 1.00 0.00 C HETATM 274 O HYP A 18 8.310 5.554 -5.459 1.00 0.00 O HETATM 275 CB HYP A 18 8.091 3.100 -7.224 1.00 0.00 C HETATM 276 CG HYP A 18 7.069 2.041 -7.031 1.00 0.00 C HETATM 277 CD HYP A 18 7.687 1.068 -6.076 1.00 0.00 C HETATM 278 OD1 HYP A 18 6.761 1.398 -8.261 1.00 0.00 O HETATM 0 HD23 HYP A 18 8.272 0.311 -6.599 1.00 0.00 H new HETATM 0 HD22 HYP A 18 6.929 0.541 -5.496 1.00 0.00 H new HETATM 0 HG HYP A 18 6.133 2.452 -6.653 1.00 0.00 H new HETATM 0 HD1 HYP A 18 6.087 0.704 -8.107 1.00 0.00 H new HETATM 0 HB3 HYP A 18 7.641 4.036 -7.553 1.00 0.00 H new HETATM 0 HB2 HYP A 18 8.825 2.816 -7.978 1.00 0.00 H new HETATM 0 HA HYP A 18 9.790 3.493 -5.889 1.00 0.00 H new ATOM 286 N HIS A 19 7.525 4.148 -3.916 1.00 0.00 N ATOM 287 CA HIS A 19 6.945 5.254 -3.086 1.00 0.00 C ATOM 288 C HIS A 19 8.062 5.989 -2.345 1.00 0.00 C ATOM 289 O HIS A 19 9.070 5.399 -2.013 1.00 0.00 O ATOM 290 CB HIS A 19 5.947 4.680 -2.057 1.00 0.00 C ATOM 291 CG HIS A 19 4.735 4.055 -2.764 1.00 0.00 C ATOM 292 ND1 HIS A 19 4.619 3.354 -3.954 1.00 0.00 N flip ATOM 293 CD2 HIS A 19 3.526 4.101 -2.310 1.00 0.00 C flip ATOM 294 CE1 HIS A 19 3.364 3.012 -4.164 1.00 0.00 C flip ATOM 295 NE2 HIS A 19 2.726 3.492 -3.126 1.00 0.00 N flip ATOM 0 H HIS A 19 7.387 3.208 -3.544 1.00 0.00 H new ATOM 0 HA HIS A 19 6.425 5.948 -3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 19 6.443 3.929 -1.443 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.614 5.472 -1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.227 4.577 -1.387 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.956 2.463 -4.999 1.00 0.00 H new ATOM 0 HE2 HIS A 19 1.721 3.398 -2.978 1.00 0.00 H new ATOM 303 N ARG A 20 7.850 7.256 -2.108 1.00 0.00 N ATOM 304 CA ARG A 20 8.872 8.086 -1.389 1.00 0.00 C ATOM 305 C ARG A 20 9.041 7.639 0.073 1.00 0.00 C ATOM 306 O ARG A 20 10.028 7.963 0.704 1.00 0.00 O ATOM 307 CB ARG A 20 8.430 9.566 -1.425 1.00 0.00 C ATOM 308 CG ARG A 20 8.273 10.085 -2.878 1.00 0.00 C ATOM 309 CD ARG A 20 9.612 10.035 -3.642 1.00 0.00 C ATOM 310 NE ARG A 20 9.372 10.567 -5.019 1.00 0.00 N ATOM 311 CZ ARG A 20 10.361 10.819 -5.841 1.00 0.00 C ATOM 312 NH1 ARG A 20 11.600 10.609 -5.478 1.00 0.00 N ATOM 313 NH2 ARG A 20 10.070 11.281 -7.025 1.00 0.00 N ATOM 0 H ARG A 20 7.007 7.760 -2.382 1.00 0.00 H new ATOM 0 HA ARG A 20 9.831 7.958 -1.890 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.484 9.676 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.163 10.177 -0.898 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.531 9.483 -3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.900 11.109 -2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.367 10.630 -3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.988 9.013 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 20 8.414 10.738 -5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 20 11.804 10.246 -4.547 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.362 10.809 -6.126 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.096 11.436 -7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.816 11.488 -7.689 1.00 0.00 H new ATOM 327 N CYS A 21 8.071 6.905 0.561 1.00 0.00 N ATOM 328 CA CYS A 21 8.104 6.403 1.972 1.00 0.00 C ATOM 329 C CYS A 21 8.732 5.002 2.048 1.00 0.00 C ATOM 330 O CYS A 21 9.158 4.582 3.107 1.00 0.00 O ATOM 331 CB CYS A 21 6.684 6.302 2.515 1.00 0.00 C ATOM 332 SG CYS A 21 5.569 7.721 2.395 1.00 0.00 S ATOM 0 H CYS A 21 7.244 6.628 0.033 1.00 0.00 H new ATOM 0 HA CYS A 21 8.699 7.104 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.201 5.466 2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.758 6.036 3.569 1.00 0.00 H new HETATM 337 N CY3 A 22 8.767 4.327 0.926 1.00 0.00 N HETATM 338 CA CY3 A 22 9.339 2.949 0.864 1.00 0.00 C HETATM 339 C CY3 A 22 10.192 2.762 -0.387 1.00 0.00 C HETATM 340 O CY3 A 22 10.351 1.675 -0.907 1.00 0.00 O HETATM 341 CB CY3 A 22 8.124 2.003 0.924 1.00 0.00 C HETATM 342 SG CY3 A 22 7.215 2.149 2.484 1.00 0.00 S HETATM 343 N1 CY3 A 22 10.760 3.817 -0.896 1.00 0.00 N HETATM 0 HN12 CY3 A 22 11.338 3.732 -1.732 1.00 0.00 H new HETATM 0 HN11 CY3 A 22 10.627 4.729 -0.459 1.00 0.00 H new HETATM 0 HB3 CY3 A 22 7.453 2.223 0.093 1.00 0.00 H new HETATM 0 HB2 CY3 A 22 8.461 0.974 0.797 1.00 0.00 H new HETATM 0 HA CY3 A 22 10.021 2.741 1.688 1.00 0.00 H new HETATM 0 H CY3 A 22 8.970 4.997 0.185 1.00 0.00 H new TER 350 CY3 A 22