USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 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 11 HIS HE2 : A 11 HIS NE2 : A 54H ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 55H ZNZN :(H bumps) USER MOD Set 1.1: A 8 LYS NZ :NH3+ -146:sc= 0.0334 (180deg=-0.196) USER MOD Set 1.2: A 18 GLN : amide:sc= 0.0441 K(o=0.078,f=-2.8) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.597 K(o=0.6,f=-0.32) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0.305 K(o=0.31,f=-5.7!) USER MOD Single : A 26 ASN : amide:sc= -0.231 X(o=-0.23,f=-0.0069) USER MOD Single : A 29 SER OG : rot 143:sc= 0.349 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0341) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0231) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -8.120 1.730 9.119 1.00 0.00 N ATOM 2 CA LEU A 1 -8.686 1.060 7.935 1.00 0.00 C ATOM 3 C LEU A 1 -8.048 1.605 6.658 1.00 0.00 C ATOM 4 O LEU A 1 -8.435 2.675 6.187 1.00 0.00 O ATOM 5 CB LEU A 1 -10.217 1.218 7.914 1.00 0.00 C ATOM 6 CG LEU A 1 -10.902 0.580 6.693 1.00 0.00 C ATOM 7 CD1 LEU A 1 -10.657 -0.931 6.627 1.00 0.00 C ATOM 8 CD2 LEU A 1 -12.409 0.847 6.759 1.00 0.00 C ATOM 0 H1 LEU A 1 -8.564 1.349 9.979 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.094 1.563 9.155 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.302 2.752 9.060 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.461 -0.005 7.988 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.629 0.774 8.820 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.461 2.280 7.940 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.474 1.029 5.796 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.157 -1.343 5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.586 -1.123 6.557 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -11.053 -1.403 7.526 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.897 0.396 5.895 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.816 0.413 7.673 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.588 1.922 6.757 1.00 0.00 H new ATOM 22 N THR A 2 -7.069 0.877 6.103 1.00 0.00 N ATOM 23 CA THR A 2 -6.432 1.256 4.853 1.00 0.00 C ATOM 24 C THR A 2 -5.950 0.033 4.079 1.00 0.00 C ATOM 25 O THR A 2 -5.532 -0.968 4.656 1.00 0.00 O ATOM 26 CB THR A 2 -5.313 2.286 5.086 1.00 0.00 C ATOM 27 OG1 THR A 2 -4.816 2.749 3.846 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.149 1.718 5.905 1.00 0.00 C ATOM 0 H THR A 2 -6.705 0.016 6.512 1.00 0.00 H new ATOM 0 HA THR A 2 -7.181 1.743 4.229 1.00 0.00 H new ATOM 0 HB THR A 2 -5.754 3.105 5.654 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.105 3.405 4.003 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.389 2.487 6.039 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.514 1.395 6.880 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.715 0.867 5.380 1.00 0.00 H new ATOM 36 N CYS A 3 -6.046 0.137 2.753 1.00 0.00 N ATOM 37 CA CYS A 3 -5.706 -0.906 1.816 1.00 0.00 C ATOM 38 C CYS A 3 -4.198 -1.129 1.741 1.00 0.00 C ATOM 39 O CYS A 3 -3.455 -0.251 1.313 1.00 0.00 O ATOM 40 CB CYS A 3 -6.255 -0.531 0.444 1.00 0.00 C ATOM 41 SG CYS A 3 -6.060 -1.840 -0.772 1.00 0.00 S ATOM 0 H CYS A 3 -6.376 0.987 2.296 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.152 -1.841 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.312 -0.284 0.537 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.748 0.366 0.089 1.00 0.00 H new ATOM 46 N PHE A 4 -3.757 -2.339 2.087 1.00 0.00 N ATOM 47 CA PHE A 4 -2.396 -2.791 2.108 1.00 0.00 C ATOM 48 C PHE A 4 -1.922 -3.260 0.725 1.00 0.00 C ATOM 49 O PHE A 4 -1.066 -4.137 0.631 1.00 0.00 O ATOM 50 CB PHE A 4 -2.418 -3.936 3.120 1.00 0.00 C ATOM 51 CG PHE A 4 -3.041 -3.624 4.474 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.654 -2.474 5.188 1.00 0.00 C ATOM 53 CD2 PHE A 4 -4.012 -4.484 5.021 1.00 0.00 C ATOM 54 CE1 PHE A 4 -3.228 -2.185 6.437 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.583 -4.198 6.274 1.00 0.00 C ATOM 56 CZ PHE A 4 -4.196 -3.046 6.980 1.00 0.00 C ATOM 0 H PHE A 4 -4.404 -3.072 2.379 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.696 -2.000 2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.959 -4.773 2.679 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.393 -4.269 3.283 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.911 -1.810 4.773 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.319 -5.365 4.477 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.925 -1.302 6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.321 -4.865 6.695 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.642 -2.823 7.938 1.00 0.00 H new ATOM 66 N ASN A 5 -2.492 -2.684 -0.340 1.00 0.00 N ATOM 67 CA ASN A 5 -2.252 -3.043 -1.732 1.00 0.00 C ATOM 68 C ASN A 5 -2.120 -1.760 -2.546 1.00 0.00 C ATOM 69 O ASN A 5 -1.018 -1.390 -2.946 1.00 0.00 O ATOM 70 CB ASN A 5 -3.408 -3.937 -2.210 1.00 0.00 C ATOM 71 CG ASN A 5 -3.436 -4.198 -3.713 1.00 0.00 C ATOM 72 OD1 ASN A 5 -2.749 -5.087 -4.206 1.00 0.00 O ATOM 73 ND2 ASN A 5 -4.267 -3.441 -4.433 1.00 0.00 N ATOM 0 H ASN A 5 -3.162 -1.921 -0.244 1.00 0.00 H new ATOM 0 HA ASN A 5 -1.327 -3.607 -1.855 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.348 -4.893 -1.690 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.351 -3.475 -1.918 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.351 -3.590 -5.439 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.818 -2.713 -3.978 1.00 0.00 H new ATOM 80 N CYS A 6 -3.252 -1.085 -2.779 1.00 0.00 N ATOM 81 CA CYS A 6 -3.327 0.128 -3.569 1.00 0.00 C ATOM 82 C CYS A 6 -3.069 1.380 -2.722 1.00 0.00 C ATOM 83 O CYS A 6 -2.739 2.426 -3.276 1.00 0.00 O ATOM 84 CB CYS A 6 -4.667 0.183 -4.313 1.00 0.00 C ATOM 85 SG CYS A 6 -6.172 0.653 -3.410 1.00 0.00 S ATOM 0 H CYS A 6 -4.156 -1.382 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.532 0.109 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.552 0.881 -5.142 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.840 -0.802 -4.747 1.00 0.00 H new ATOM 90 N GLY A 7 -3.216 1.283 -1.393 1.00 0.00 N ATOM 91 CA GLY A 7 -2.913 2.373 -0.479 1.00 0.00 C ATOM 92 C GLY A 7 -4.027 3.403 -0.339 1.00 0.00 C ATOM 93 O GLY A 7 -3.768 4.495 0.161 1.00 0.00 O ATOM 0 H GLY A 7 -3.550 0.439 -0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.694 1.957 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.009 2.877 -0.821 1.00 0.00 H new ATOM 97 N LYS A 8 -5.255 3.076 -0.761 1.00 0.00 N ATOM 98 CA LYS A 8 -6.404 3.954 -0.628 1.00 0.00 C ATOM 99 C LYS A 8 -7.140 3.607 0.670 1.00 0.00 C ATOM 100 O LYS A 8 -7.565 2.460 0.824 1.00 0.00 O ATOM 101 CB LYS A 8 -7.327 3.752 -1.831 1.00 0.00 C ATOM 102 CG LYS A 8 -6.876 4.511 -3.085 1.00 0.00 C ATOM 103 CD LYS A 8 -5.443 4.228 -3.554 1.00 0.00 C ATOM 104 CE LYS A 8 -5.174 4.751 -4.970 1.00 0.00 C ATOM 105 NZ LYS A 8 -5.929 4.008 -5.998 1.00 0.00 N ATOM 0 H LYS A 8 -5.471 2.185 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.087 4.996 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.383 2.688 -2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.334 4.074 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.560 4.270 -3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.972 5.580 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.740 4.689 -2.860 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.261 3.154 -3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.439 5.807 -5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.108 4.680 -5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.364 3.949 -6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.133 3.049 -5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.822 4.502 -6.197 1.00 0.00 H new ATOM 119 N PRO A 9 -7.305 4.563 1.602 1.00 0.00 N ATOM 120 CA PRO A 9 -8.082 4.371 2.817 1.00 0.00 C ATOM 121 C PRO A 9 -9.543 4.004 2.543 1.00 0.00 C ATOM 122 O PRO A 9 -10.027 4.119 1.417 1.00 0.00 O ATOM 123 CB PRO A 9 -8.001 5.695 3.583 1.00 0.00 C ATOM 124 CG PRO A 9 -6.697 6.310 3.089 1.00 0.00 C ATOM 125 CD PRO A 9 -6.647 5.860 1.630 1.00 0.00 C ATOM 0 HA PRO A 9 -7.676 3.534 3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.855 6.337 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.987 5.535 4.661 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.702 7.396 3.178 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.838 5.948 3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.156 6.573 0.982 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.618 5.786 1.277 1.00 0.00 H new ATOM 133 N GLY A 10 -10.247 3.577 3.597 1.00 0.00 N ATOM 134 CA GLY A 10 -11.674 3.289 3.547 1.00 0.00 C ATOM 135 C GLY A 10 -11.971 1.829 3.209 1.00 0.00 C ATOM 136 O GLY A 10 -13.137 1.438 3.189 1.00 0.00 O ATOM 0 H GLY A 10 -9.832 3.422 4.516 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.123 3.533 4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.144 3.932 2.803 1.00 0.00 H new ATOM 140 N HIS A 11 -10.936 1.020 2.956 1.00 0.00 N ATOM 141 CA HIS A 11 -11.075 -0.405 2.731 1.00 0.00 C ATOM 142 C HIS A 11 -9.779 -1.113 3.085 1.00 0.00 C ATOM 143 O HIS A 11 -8.868 -0.534 3.673 1.00 0.00 O ATOM 144 CB HIS A 11 -11.521 -0.712 1.295 1.00 0.00 C ATOM 145 CG HIS A 11 -10.590 -0.288 0.199 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.523 0.951 -0.394 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.751 -1.050 -0.544 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.636 0.825 -1.403 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.996 -0.357 -1.484 1.00 0.00 N ATOM 0 H HIS A 11 -9.972 1.349 2.903 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.861 -0.783 3.384 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.680 -1.787 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.485 -0.232 1.128 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -11.037 1.791 -0.127 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.674 -2.120 -0.415 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.450 1.625 -2.104 1.00 0.00 H new ATOM 157 N THR A 12 -9.751 -2.390 2.719 1.00 0.00 N ATOM 158 CA THR A 12 -8.671 -3.328 2.996 1.00 0.00 C ATOM 159 C THR A 12 -8.295 -4.065 1.711 1.00 0.00 C ATOM 160 O THR A 12 -9.137 -4.265 0.840 1.00 0.00 O ATOM 161 CB THR A 12 -9.115 -4.312 4.093 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.740 -3.612 5.147 1.00 0.00 O ATOM 163 CG2 THR A 12 -7.935 -5.090 4.684 1.00 0.00 C ATOM 0 H THR A 12 -10.516 -2.818 2.197 1.00 0.00 H new ATOM 0 HA THR A 12 -7.792 -2.792 3.353 1.00 0.00 H new ATOM 0 HB THR A 12 -9.804 -5.014 3.623 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.021 -4.246 5.840 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.297 -5.771 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.444 -5.661 3.896 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.223 -4.392 5.124 1.00 0.00 H new ATOM 171 N ALA A 13 -7.030 -4.485 1.598 1.00 0.00 N ATOM 172 CA ALA A 13 -6.535 -5.241 0.454 1.00 0.00 C ATOM 173 C ALA A 13 -7.320 -6.523 0.199 1.00 0.00 C ATOM 174 O ALA A 13 -7.438 -6.957 -0.944 1.00 0.00 O ATOM 175 CB ALA A 13 -5.056 -5.561 0.659 1.00 0.00 C ATOM 0 H ALA A 13 -6.319 -4.306 2.307 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.669 -4.616 -0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.684 -6.126 -0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.493 -4.633 0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.934 -6.153 1.566 1.00 0.00 H new ATOM 181 N ARG A 14 -7.872 -7.104 1.266 1.00 0.00 N ATOM 182 CA ARG A 14 -8.734 -8.272 1.211 1.00 0.00 C ATOM 183 C ARG A 14 -9.920 -8.030 0.285 1.00 0.00 C ATOM 184 O ARG A 14 -10.282 -8.879 -0.526 1.00 0.00 O ATOM 185 CB ARG A 14 -9.224 -8.544 2.634 1.00 0.00 C ATOM 186 CG ARG A 14 -9.920 -9.905 2.754 1.00 0.00 C ATOM 187 CD ARG A 14 -10.365 -10.180 4.195 1.00 0.00 C ATOM 188 NE ARG A 14 -9.215 -10.309 5.101 1.00 0.00 N ATOM 189 CZ ARG A 14 -9.302 -10.520 6.426 1.00 0.00 C ATOM 190 NH1 ARG A 14 -10.496 -10.627 7.025 1.00 0.00 N ATOM 191 NH2 ARG A 14 -8.182 -10.623 7.154 1.00 0.00 N ATOM 0 H ARG A 14 -7.724 -6.761 2.215 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.184 -9.127 0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.379 -8.508 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.914 -7.756 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.786 -9.932 2.093 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.242 -10.692 2.424 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -11.010 -9.371 4.538 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.957 -11.095 4.225 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.282 -10.233 4.695 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.351 -10.548 6.475 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.549 -10.787 8.031 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.271 -10.541 6.703 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.240 -10.783 8.160 1.00 0.00 H new ATOM 205 N MET A 15 -10.516 -6.850 0.443 1.00 0.00 N ATOM 206 CA MET A 15 -11.671 -6.399 -0.308 1.00 0.00 C ATOM 207 C MET A 15 -11.271 -5.904 -1.698 1.00 0.00 C ATOM 208 O MET A 15 -12.006 -6.091 -2.665 1.00 0.00 O ATOM 209 CB MET A 15 -12.337 -5.265 0.474 1.00 0.00 C ATOM 210 CG MET A 15 -12.958 -5.773 1.780 1.00 0.00 C ATOM 211 SD MET A 15 -14.013 -4.571 2.637 1.00 0.00 S ATOM 212 CE MET A 15 -14.462 -5.551 4.092 1.00 0.00 C ATOM 0 H MET A 15 -10.192 -6.162 1.123 1.00 0.00 H new ATOM 0 HA MET A 15 -12.360 -7.233 -0.441 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.600 -4.493 0.696 1.00 0.00 H new ATOM 0 HB3 MET A 15 -13.108 -4.802 -0.141 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.548 -6.664 1.563 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.156 -6.077 2.453 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.115 -4.965 4.738 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.981 -6.455 3.775 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.560 -5.824 4.640 1.00 0.00 H new ATOM 222 N CYS A 16 -10.113 -5.245 -1.770 1.00 0.00 N ATOM 223 CA CYS A 16 -9.601 -4.595 -2.964 1.00 0.00 C ATOM 224 C CYS A 16 -9.411 -5.553 -4.139 1.00 0.00 C ATOM 225 O CYS A 16 -9.004 -6.700 -3.972 1.00 0.00 O ATOM 226 CB CYS A 16 -8.287 -3.889 -2.639 1.00 0.00 C ATOM 227 SG CYS A 16 -7.765 -2.637 -3.834 1.00 0.00 S ATOM 0 H CYS A 16 -9.490 -5.150 -0.968 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.351 -3.869 -3.279 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.380 -3.417 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.501 -4.640 -2.558 1.00 0.00 H new ATOM 232 N ARG A 17 -9.692 -5.022 -5.331 1.00 0.00 N ATOM 233 CA ARG A 17 -9.517 -5.660 -6.631 1.00 0.00 C ATOM 234 C ARG A 17 -8.374 -5.002 -7.415 1.00 0.00 C ATOM 235 O ARG A 17 -7.754 -5.648 -8.258 1.00 0.00 O ATOM 236 CB ARG A 17 -10.843 -5.552 -7.394 1.00 0.00 C ATOM 237 CG ARG A 17 -10.820 -6.335 -8.713 1.00 0.00 C ATOM 238 CD ARG A 17 -12.207 -6.373 -9.363 1.00 0.00 C ATOM 239 NE ARG A 17 -12.663 -5.028 -9.742 1.00 0.00 N ATOM 240 CZ ARG A 17 -13.863 -4.748 -10.278 1.00 0.00 C ATOM 241 NH1 ARG A 17 -14.754 -5.724 -10.510 1.00 0.00 N ATOM 242 NH2 ARG A 17 -14.172 -3.481 -10.584 1.00 0.00 N ATOM 0 H ARG A 17 -10.070 -4.079 -5.416 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.249 -6.708 -6.500 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.652 -5.925 -6.766 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -11.057 -4.503 -7.600 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.107 -5.876 -9.398 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.475 -7.352 -8.528 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -12.178 -7.011 -10.247 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.922 -6.819 -8.671 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.022 -4.250 -9.587 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.524 -6.690 -10.279 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -15.662 -5.500 -10.917 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.498 -2.735 -10.410 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -15.081 -3.262 -10.991 1.00 0.00 H new ATOM 256 N GLN A 18 -8.116 -3.714 -7.152 1.00 0.00 N ATOM 257 CA GLN A 18 -7.148 -2.885 -7.858 1.00 0.00 C ATOM 258 C GLN A 18 -5.733 -3.479 -7.804 1.00 0.00 C ATOM 259 O GLN A 18 -5.418 -4.252 -6.900 1.00 0.00 O ATOM 260 CB GLN A 18 -7.075 -1.489 -7.236 1.00 0.00 C ATOM 261 CG GLN A 18 -8.421 -0.801 -7.000 1.00 0.00 C ATOM 262 CD GLN A 18 -8.262 0.556 -6.310 1.00 0.00 C ATOM 263 OE1 GLN A 18 -7.263 1.251 -6.492 1.00 0.00 O ATOM 264 NE2 GLN A 18 -9.245 0.934 -5.490 1.00 0.00 N ATOM 0 H GLN A 18 -8.599 -3.207 -6.410 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.488 -2.837 -8.892 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.552 -1.562 -6.282 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.470 -0.853 -7.883 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.930 -0.664 -7.954 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.055 -1.445 -6.390 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.060 0.335 -5.361 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.181 1.822 -4.993 1.00 0.00 H new ATOM 273 N PRO A 19 -4.865 -3.075 -8.741 1.00 0.00 N ATOM 274 CA PRO A 19 -3.457 -3.434 -8.778 1.00 0.00 C ATOM 275 C PRO A 19 -2.741 -2.979 -7.504 1.00 0.00 C ATOM 276 O PRO A 19 -3.192 -2.052 -6.829 1.00 0.00 O ATOM 277 CB PRO A 19 -2.883 -2.705 -9.998 1.00 0.00 C ATOM 278 CG PRO A 19 -4.093 -2.511 -10.911 1.00 0.00 C ATOM 279 CD PRO A 19 -5.243 -2.332 -9.922 1.00 0.00 C ATOM 0 HA PRO A 19 -3.323 -4.514 -8.843 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -2.435 -1.751 -9.720 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.105 -3.292 -10.485 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.976 -1.640 -11.556 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -4.250 -3.371 -11.562 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.398 -1.279 -9.689 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.178 -2.707 -10.338 1.00 0.00 H new ATOM 287 N ARG A 20 -1.611 -3.620 -7.190 1.00 0.00 N ATOM 288 CA ARG A 20 -0.770 -3.243 -6.063 1.00 0.00 C ATOM 289 C ARG A 20 0.138 -2.072 -6.439 1.00 0.00 C ATOM 290 O ARG A 20 0.132 -1.602 -7.576 1.00 0.00 O ATOM 291 CB ARG A 20 0.056 -4.458 -5.610 1.00 0.00 C ATOM 292 CG ARG A 20 1.211 -4.766 -6.575 1.00 0.00 C ATOM 293 CD ARG A 20 1.886 -6.102 -6.251 1.00 0.00 C ATOM 294 NE ARG A 20 0.974 -7.235 -6.456 1.00 0.00 N ATOM 295 CZ ARG A 20 1.292 -8.522 -6.237 1.00 0.00 C ATOM 296 NH1 ARG A 20 2.517 -8.860 -5.810 1.00 0.00 N ATOM 297 NH2 ARG A 20 0.375 -9.475 -6.447 1.00 0.00 N ATOM 0 H ARG A 20 -1.257 -4.418 -7.717 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.402 -2.920 -5.235 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.457 -4.272 -4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.594 -5.330 -5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.834 -4.789 -7.597 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.949 -3.965 -6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.768 -6.226 -6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.230 -6.094 -5.217 1.00 0.00 H new ATOM 0 HE ARG A 20 0.032 -7.030 -6.788 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.218 -8.137 -5.648 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.748 -9.840 -5.647 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.558 -9.222 -6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.610 -10.454 -6.283 1.00 0.00 H new ATOM 311 N GLN A 21 0.932 -1.630 -5.461 1.00 0.00 N ATOM 312 CA GLN A 21 1.955 -0.612 -5.625 1.00 0.00 C ATOM 313 C GLN A 21 3.311 -1.309 -5.607 1.00 0.00 C ATOM 314 O GLN A 21 3.543 -2.233 -4.828 1.00 0.00 O ATOM 315 CB GLN A 21 1.847 0.438 -4.518 1.00 0.00 C ATOM 316 CG GLN A 21 2.960 1.498 -4.555 1.00 0.00 C ATOM 317 CD GLN A 21 3.115 2.173 -5.915 1.00 0.00 C ATOM 318 OE1 GLN A 21 4.156 2.043 -6.557 1.00 0.00 O ATOM 319 NE2 GLN A 21 2.082 2.891 -6.359 1.00 0.00 N ATOM 0 H GLN A 21 0.874 -1.986 -4.507 1.00 0.00 H new ATOM 0 HA GLN A 21 1.827 -0.086 -6.571 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.881 0.937 -4.597 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.869 -0.064 -3.551 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.751 2.259 -3.803 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.905 1.030 -4.281 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.237 2.972 -5.794 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.137 3.359 -7.264 1.00 0.00 H new ATOM 328 N GLU A 22 4.196 -0.847 -6.487 1.00 0.00 N ATOM 329 CA GLU A 22 5.523 -1.383 -6.704 1.00 0.00 C ATOM 330 C GLU A 22 6.465 -0.937 -5.592 1.00 0.00 C ATOM 331 O GLU A 22 7.199 -1.745 -5.029 1.00 0.00 O ATOM 332 CB GLU A 22 6.008 -0.896 -8.071 1.00 0.00 C ATOM 333 CG GLU A 22 5.047 -1.306 -9.197 1.00 0.00 C ATOM 334 CD GLU A 22 4.853 -2.818 -9.271 1.00 0.00 C ATOM 335 OE1 GLU A 22 5.773 -3.485 -9.794 1.00 0.00 O ATOM 336 OE2 GLU A 22 3.796 -3.283 -8.789 1.00 0.00 O ATOM 0 H GLU A 22 3.991 -0.052 -7.092 1.00 0.00 H new ATOM 0 HA GLU A 22 5.503 -2.473 -6.689 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.108 0.189 -8.056 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.998 -1.304 -8.272 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.081 -0.825 -9.040 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.432 -0.944 -10.150 1.00 0.00 H new ATOM 343 N GLY A 23 6.425 0.360 -5.284 1.00 0.00 N ATOM 344 CA GLY A 23 7.159 0.967 -4.194 1.00 0.00 C ATOM 345 C GLY A 23 6.361 0.884 -2.894 1.00 0.00 C ATOM 346 O GLY A 23 5.632 -0.077 -2.652 1.00 0.00 O ATOM 0 H GLY A 23 5.861 1.030 -5.807 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.118 0.464 -4.070 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.373 2.010 -4.429 1.00 0.00 H new ATOM 350 N CYS A 24 6.505 1.923 -2.069 1.00 0.00 N ATOM 351 CA CYS A 24 5.801 2.114 -0.812 1.00 0.00 C ATOM 352 C CYS A 24 4.651 3.084 -1.055 1.00 0.00 C ATOM 353 O CYS A 24 4.892 4.246 -1.368 1.00 0.00 O ATOM 354 CB CYS A 24 6.770 2.689 0.225 1.00 0.00 C ATOM 355 SG CYS A 24 6.112 2.803 1.898 1.00 0.00 S ATOM 0 H CYS A 24 7.148 2.687 -2.275 1.00 0.00 H new ATOM 0 HA CYS A 24 5.411 1.167 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.667 2.070 0.245 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.076 3.684 -0.098 1.00 0.00 H new ATOM 360 N TRP A 25 3.406 2.625 -0.901 1.00 0.00 N ATOM 361 CA TRP A 25 2.232 3.454 -1.107 1.00 0.00 C ATOM 362 C TRP A 25 2.007 4.419 0.056 1.00 0.00 C ATOM 363 O TRP A 25 1.391 5.467 -0.128 1.00 0.00 O ATOM 364 CB TRP A 25 1.001 2.562 -1.316 1.00 0.00 C ATOM 365 CG TRP A 25 0.616 1.606 -0.236 1.00 0.00 C ATOM 366 CD1 TRP A 25 0.728 0.267 -0.294 1.00 0.00 C ATOM 367 CD2 TRP A 25 -0.013 1.892 1.038 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.274 -0.297 0.884 1.00 0.00 N ATOM 369 CE2 TRP A 25 -0.194 0.675 1.748 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.466 3.071 1.651 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.743 0.648 3.039 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -0.925 3.068 2.980 1.00 0.00 C ATOM 373 CH2 TRP A 25 -1.083 1.854 3.669 1.00 0.00 C ATOM 0 H TRP A 25 3.191 1.666 -0.629 1.00 0.00 H new ATOM 0 HA TRP A 25 2.396 4.059 -1.999 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.147 3.215 -1.499 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.162 1.985 -2.226 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.116 -0.286 -1.137 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.283 -1.296 1.088 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.462 3.995 1.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.902 -0.294 3.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.157 4.001 3.472 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.465 1.849 4.679 1.00 0.00 H new ATOM 384 N ASN A 26 2.478 4.054 1.254 1.00 0.00 N ATOM 385 CA ASN A 26 2.235 4.808 2.472 1.00 0.00 C ATOM 386 C ASN A 26 3.085 6.070 2.499 1.00 0.00 C ATOM 387 O ASN A 26 2.555 7.163 2.683 1.00 0.00 O ATOM 388 CB ASN A 26 2.490 3.886 3.669 1.00 0.00 C ATOM 389 CG ASN A 26 2.491 4.620 5.006 1.00 0.00 C ATOM 390 OD1 ASN A 26 1.585 5.400 5.292 1.00 0.00 O ATOM 391 ND2 ASN A 26 3.507 4.364 5.830 1.00 0.00 N ATOM 0 H ASN A 26 3.043 3.217 1.398 1.00 0.00 H new ATOM 0 HA ASN A 26 1.200 5.146 2.518 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.726 3.109 3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.449 3.386 3.536 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.554 4.823 6.740 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.237 3.709 5.551 1.00 0.00 H new ATOM 398 N CYS A 27 4.399 5.908 2.318 1.00 0.00 N ATOM 399 CA CYS A 27 5.352 6.999 2.395 1.00 0.00 C ATOM 400 C CYS A 27 5.778 7.507 1.014 1.00 0.00 C ATOM 401 O CYS A 27 6.322 8.606 0.922 1.00 0.00 O ATOM 402 CB CYS A 27 6.523 6.597 3.293 1.00 0.00 C ATOM 403 SG CYS A 27 7.995 5.865 2.537 1.00 0.00 S ATOM 0 H CYS A 27 4.826 5.005 2.113 1.00 0.00 H new ATOM 0 HA CYS A 27 4.866 7.858 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.840 7.486 3.838 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.145 5.889 4.030 1.00 0.00 H new ATOM 408 N GLY A 28 5.537 6.732 -0.054 1.00 0.00 N ATOM 409 CA GLY A 28 5.797 7.176 -1.420 1.00 0.00 C ATOM 410 C GLY A 28 7.221 6.910 -1.911 1.00 0.00 C ATOM 411 O GLY A 28 7.647 7.529 -2.885 1.00 0.00 O ATOM 0 H GLY A 28 5.159 5.787 0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.096 6.679 -2.090 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.597 8.245 -1.486 1.00 0.00 H new ATOM 415 N SER A 29 7.957 5.995 -1.268 1.00 0.00 N ATOM 416 CA SER A 29 9.280 5.588 -1.720 1.00 0.00 C ATOM 417 C SER A 29 9.153 4.558 -2.846 1.00 0.00 C ATOM 418 O SER A 29 8.065 4.079 -3.151 1.00 0.00 O ATOM 419 CB SER A 29 10.099 5.045 -0.542 1.00 0.00 C ATOM 420 OG SER A 29 11.418 4.753 -0.960 1.00 0.00 O ATOM 0 H SER A 29 7.646 5.520 -0.421 1.00 0.00 H new ATOM 0 HA SER A 29 9.810 6.454 -2.117 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.119 5.777 0.265 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.628 4.146 -0.145 1.00 0.00 H new ATOM 0 HG SER A 29 12.046 4.982 -0.244 1.00 0.00 H new ATOM 426 N LYS A 30 10.294 4.236 -3.457 1.00 0.00 N ATOM 427 CA LYS A 30 10.486 3.282 -4.530 1.00 0.00 C ATOM 428 C LYS A 30 11.369 2.116 -4.081 1.00 0.00 C ATOM 429 O LYS A 30 11.297 1.017 -4.628 1.00 0.00 O ATOM 430 CB LYS A 30 11.140 4.046 -5.681 1.00 0.00 C ATOM 431 CG LYS A 30 12.530 4.634 -5.377 1.00 0.00 C ATOM 432 CD LYS A 30 13.131 5.363 -6.588 1.00 0.00 C ATOM 433 CE LYS A 30 12.298 6.550 -7.094 1.00 0.00 C ATOM 434 NZ LYS A 30 12.013 7.529 -6.030 1.00 0.00 N ATOM 0 H LYS A 30 11.174 4.676 -3.186 1.00 0.00 H new ATOM 0 HA LYS A 30 9.534 2.849 -4.837 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.227 3.376 -6.537 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.477 4.859 -5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.454 5.327 -4.539 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.201 3.833 -5.068 1.00 0.00 H new ATOM 0 HD2 LYS A 30 14.126 5.720 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.254 4.649 -7.402 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.831 7.045 -7.906 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.359 6.182 -7.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.523 8.351 -6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.410 7.089 -5.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.905 7.839 -5.595 1.00 0.00 H new ATOM 448 N GLU A 31 12.217 2.387 -3.088 1.00 0.00 N ATOM 449 CA GLU A 31 13.233 1.558 -2.519 1.00 0.00 C ATOM 450 C GLU A 31 12.640 0.303 -1.890 1.00 0.00 C ATOM 451 O GLU A 31 13.112 -0.807 -2.124 1.00 0.00 O ATOM 452 CB GLU A 31 13.845 2.440 -1.431 1.00 0.00 C ATOM 453 CG GLU A 31 14.417 3.784 -1.908 1.00 0.00 C ATOM 454 CD GLU A 31 14.890 4.608 -0.714 1.00 0.00 C ATOM 455 OE1 GLU A 31 14.023 4.910 0.139 1.00 0.00 O ATOM 456 OE2 GLU A 31 16.099 4.919 -0.674 1.00 0.00 O ATOM 0 H GLU A 31 12.190 3.296 -2.626 1.00 0.00 H new ATOM 0 HA GLU A 31 13.951 1.216 -3.265 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.083 2.637 -0.677 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.641 1.880 -0.940 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.248 3.612 -2.592 1.00 0.00 H new ATOM 0 HG3 GLU A 31 13.657 4.335 -2.462 1.00 0.00 H new ATOM 463 N HIS A 32 11.602 0.520 -1.080 1.00 0.00 N ATOM 464 CA HIS A 32 10.941 -0.497 -0.275 1.00 0.00 C ATOM 465 C HIS A 32 9.427 -0.397 -0.425 1.00 0.00 C ATOM 466 O HIS A 32 8.927 0.432 -1.183 1.00 0.00 O ATOM 467 CB HIS A 32 11.360 -0.310 1.187 1.00 0.00 C ATOM 468 CG HIS A 32 10.894 1.004 1.763 1.00 0.00 C ATOM 469 ND1 HIS A 32 11.578 2.193 1.663 1.00 0.00 N ATOM 470 CD2 HIS A 32 9.742 1.347 2.411 1.00 0.00 C ATOM 471 CE1 HIS A 32 10.766 3.133 2.178 1.00 0.00 C ATOM 472 NE2 HIS A 32 9.543 2.716 2.550 1.00 0.00 N ATOM 0 H HIS A 32 11.187 1.445 -0.966 1.00 0.00 H new ATOM 0 HA HIS A 32 11.238 -1.489 -0.614 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.956 -1.127 1.784 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.446 -0.369 1.260 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.512 2.333 1.277 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.042 0.614 2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.078 4.161 2.286 1.00 0.00 H new ATOM 480 N ARG A 33 8.719 -1.261 0.307 1.00 0.00 N ATOM 481 CA ARG A 33 7.280 -1.425 0.273 1.00 0.00 C ATOM 482 C ARG A 33 6.648 -1.044 1.608 1.00 0.00 C ATOM 483 O ARG A 33 7.328 -0.920 2.618 1.00 0.00 O ATOM 484 CB ARG A 33 6.958 -2.888 -0.029 1.00 0.00 C ATOM 485 CG ARG A 33 7.971 -3.594 -0.947 1.00 0.00 C ATOM 486 CD ARG A 33 7.918 -3.031 -2.371 1.00 0.00 C ATOM 487 NE ARG A 33 9.102 -3.428 -3.153 1.00 0.00 N ATOM 488 CZ ARG A 33 10.058 -2.613 -3.640 1.00 0.00 C ATOM 489 NH1 ARG A 33 10.041 -1.289 -3.427 1.00 0.00 N ATOM 490 NH2 ARG A 33 11.060 -3.137 -4.358 1.00 0.00 N ATOM 0 H ARG A 33 9.166 -1.894 0.971 1.00 0.00 H new ATOM 0 HA ARG A 33 6.875 -0.771 -0.499 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.899 -3.434 0.912 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.972 -2.941 -0.490 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.976 -3.474 -0.543 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.762 -4.664 -0.968 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.016 -3.385 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.855 -1.944 -2.331 1.00 0.00 H new ATOM 0 HE ARG A 33 9.209 -4.424 -3.346 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.288 -0.870 -2.881 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.781 -0.701 -3.811 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.093 -4.142 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.790 -2.531 -4.733 1.00 0.00 H new ATOM 504 N PHE A 34 5.325 -0.887 1.624 1.00 0.00 N ATOM 505 CA PHE A 34 4.599 -0.463 2.816 1.00 0.00 C ATOM 506 C PHE A 34 4.856 -1.411 3.995 1.00 0.00 C ATOM 507 O PHE A 34 5.052 -0.947 5.116 1.00 0.00 O ATOM 508 CB PHE A 34 3.108 -0.274 2.498 1.00 0.00 C ATOM 509 CG PHE A 34 2.180 -0.645 3.639 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.068 0.208 4.753 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.584 -1.920 3.672 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.328 -0.194 5.877 1.00 0.00 C ATOM 513 CE2 PHE A 34 0.867 -2.332 4.808 1.00 0.00 C ATOM 514 CZ PHE A 34 0.731 -1.466 5.907 1.00 0.00 C ATOM 0 H PHE A 34 4.729 -1.050 0.812 1.00 0.00 H new ATOM 0 HA PHE A 34 4.977 0.509 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 34 2.934 0.767 2.227 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.854 -0.877 1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.552 1.173 4.743 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.678 -2.582 2.824 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.218 0.474 6.718 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.420 -3.315 4.837 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.168 -1.778 6.774 1.00 0.00 H new ATOM 524 N ALA A 35 4.893 -2.724 3.739 1.00 0.00 N ATOM 525 CA ALA A 35 5.190 -3.724 4.758 1.00 0.00 C ATOM 526 C ALA A 35 6.558 -3.477 5.403 1.00 0.00 C ATOM 527 O ALA A 35 6.700 -3.540 6.622 1.00 0.00 O ATOM 528 CB ALA A 35 5.120 -5.121 4.137 1.00 0.00 C ATOM 0 H ALA A 35 4.717 -3.119 2.815 1.00 0.00 H new ATOM 0 HA ALA A 35 4.445 -3.648 5.550 1.00 0.00 H new ATOM 0 HB1 ALA A 35 5.342 -5.869 4.898 1.00 0.00 H new ATOM 0 HB2 ALA A 35 4.120 -5.293 3.740 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.849 -5.197 3.330 1.00 0.00 H new ATOM 534 N GLN A 36 7.556 -3.193 4.565 1.00 0.00 N ATOM 535 CA GLN A 36 8.937 -2.943 4.949 1.00 0.00 C ATOM 536 C GLN A 36 9.125 -1.581 5.626 1.00 0.00 C ATOM 537 O GLN A 36 10.051 -1.415 6.418 1.00 0.00 O ATOM 538 CB GLN A 36 9.787 -3.004 3.677 1.00 0.00 C ATOM 539 CG GLN A 36 9.752 -4.386 3.009 1.00 0.00 C ATOM 540 CD GLN A 36 10.992 -5.213 3.340 1.00 0.00 C ATOM 541 OE1 GLN A 36 11.866 -5.387 2.494 1.00 0.00 O ATOM 542 NE2 GLN A 36 11.071 -5.726 4.568 1.00 0.00 N ATOM 0 H GLN A 36 7.413 -3.129 3.557 1.00 0.00 H new ATOM 0 HA GLN A 36 9.239 -3.697 5.676 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.431 -2.254 2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.818 -2.748 3.921 1.00 0.00 H new ATOM 0 HG2 GLN A 36 8.861 -4.923 3.334 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.675 -4.265 1.929 1.00 0.00 H new ATOM 0 HE21 GLN A 36 10.323 -5.557 5.240 1.00 0.00 H new ATOM 0 HE22 GLN A 36 11.880 -6.287 4.835 1.00 0.00 H new ATOM 551 N CYS A 37 8.276 -0.602 5.291 1.00 0.00 N ATOM 552 CA CYS A 37 8.389 0.772 5.758 1.00 0.00 C ATOM 553 C CYS A 37 8.322 0.867 7.286 1.00 0.00 C ATOM 554 O CYS A 37 7.478 0.210 7.893 1.00 0.00 O ATOM 555 CB CYS A 37 7.251 1.602 5.155 1.00 0.00 C ATOM 556 SG CYS A 37 7.428 3.401 5.220 1.00 0.00 S ATOM 0 H CYS A 37 7.477 -0.753 4.675 1.00 0.00 H new ATOM 0 HA CYS A 37 9.359 1.154 5.441 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.134 1.310 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.327 1.333 5.667 1.00 0.00 H new ATOM 561 N PRO A 38 9.181 1.684 7.918 1.00 0.00 N ATOM 562 CA PRO A 38 9.121 1.933 9.351 1.00 0.00 C ATOM 563 C PRO A 38 7.894 2.781 9.691 1.00 0.00 C ATOM 564 O PRO A 38 7.294 2.613 10.751 1.00 0.00 O ATOM 565 CB PRO A 38 10.413 2.679 9.680 1.00 0.00 C ATOM 566 CG PRO A 38 10.760 3.409 8.386 1.00 0.00 C ATOM 567 CD PRO A 38 10.274 2.435 7.314 1.00 0.00 C ATOM 0 HA PRO A 38 9.031 1.013 9.928 1.00 0.00 H new ATOM 0 HB2 PRO A 38 10.272 3.376 10.506 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.206 1.992 9.975 1.00 0.00 H new ATOM 0 HG2 PRO A 38 10.256 4.373 8.317 1.00 0.00 H new ATOM 0 HG3 PRO A 38 11.830 3.602 8.304 1.00 0.00 H new ATOM 0 HD2 PRO A 38 9.936 2.969 6.426 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.077 1.769 6.999 1.00 0.00 H new ATOM 575 N LYS A 39 7.538 3.690 8.778 1.00 0.00 N ATOM 576 CA LYS A 39 6.363 4.539 8.863 1.00 0.00 C ATOM 577 C LYS A 39 5.124 3.784 8.381 1.00 0.00 C ATOM 578 O LYS A 39 4.015 4.266 8.700 1.00 0.00 O ATOM 579 CB LYS A 39 6.583 5.789 8.005 1.00 0.00 C ATOM 580 CG LYS A 39 7.626 6.731 8.618 1.00 0.00 C ATOM 581 CD LYS A 39 7.946 7.919 7.698 1.00 0.00 C ATOM 582 CE LYS A 39 6.719 8.739 7.274 1.00 0.00 C ATOM 583 NZ LYS A 39 5.932 9.208 8.430 1.00 0.00 N ATOM 584 OXT LYS A 39 5.293 2.776 7.659 1.00 0.00 O ATOM 0 H LYS A 39 8.085 3.855 7.933 1.00 0.00 H new ATOM 0 HA LYS A 39 6.205 4.831 9.901 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.905 5.492 7.007 1.00 0.00 H new ATOM 0 HB3 LYS A 39 5.638 6.320 7.890 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.260 7.103 9.575 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.541 6.174 8.822 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.650 8.577 8.206 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.446 7.547 6.804 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.044 9.598 6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.085 8.132 6.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 5.164 9.826 8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 5.528 8.390 8.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.549 9.739 9.078 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -7.278 -1.000 -2.400 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 7.824 3.707 3.050 1.00 0.00 ZN