USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 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+ 176:sc= 0.798 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= 0.703 K(o=1.5,f=-2.8) USER MOD Single : A 1 LEU N :NH3+ 136:sc= -0.34 (180deg=-1.94!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0.138 X(o=0.14,f=-0.069) 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= 1 K(o=1,f=-3.3!) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.883 F(o=-2.3,f=-0.88) USER MOD Single : A 29 SER OG : rot -155:sc= 0.126 USER MOD Single : A 30 LYS NZ :NH3+ 175:sc= 1.06 (180deg=1.04) USER MOD Single : A 36 GLN : amide:sc= 0.0903 K(o=0.09,f=-2.2) USER MOD Single : A 39 LYS NZ :NH3+ -171:sc=-0.00135 (180deg=-0.0839) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -9.249 2.739 7.155 1.00 0.00 N ATOM 2 CA LEU A 1 -8.841 1.644 6.256 1.00 0.00 C ATOM 3 C LEU A 1 -8.131 2.171 5.009 1.00 0.00 C ATOM 4 O LEU A 1 -8.513 3.217 4.483 1.00 0.00 O ATOM 5 CB LEU A 1 -10.016 0.715 5.901 1.00 0.00 C ATOM 6 CG LEU A 1 -11.020 1.224 4.847 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.080 0.140 4.619 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.740 2.518 5.247 1.00 0.00 C ATOM 0 H1 LEU A 1 -10.218 2.569 7.492 1.00 0.00 H new ATOM 0 H2 LEU A 1 -8.602 2.780 7.968 1.00 0.00 H new ATOM 0 H3 LEU A 1 -9.215 3.642 6.640 1.00 0.00 H new ATOM 0 HA LEU A 1 -8.120 1.037 6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -9.605 -0.231 5.548 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.567 0.501 6.817 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.444 1.443 3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -12.799 0.485 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -11.598 -0.771 4.263 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -12.598 -0.065 5.556 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -12.429 2.811 4.455 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.297 2.354 6.169 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.007 3.310 5.402 1.00 0.00 H new ATOM 22 N THR A 2 -7.102 1.453 4.542 1.00 0.00 N ATOM 23 CA THR A 2 -6.392 1.798 3.322 1.00 0.00 C ATOM 24 C THR A 2 -5.876 0.547 2.624 1.00 0.00 C ATOM 25 O THR A 2 -5.485 -0.428 3.265 1.00 0.00 O ATOM 26 CB THR A 2 -5.280 2.828 3.588 1.00 0.00 C ATOM 27 OG1 THR A 2 -4.708 3.246 2.364 1.00 0.00 O ATOM 28 CG2 THR A 2 -4.166 2.284 4.488 1.00 0.00 C ATOM 0 H THR A 2 -6.744 0.618 5.006 1.00 0.00 H new ATOM 0 HA THR A 2 -7.096 2.277 2.641 1.00 0.00 H new ATOM 0 HB THR A 2 -5.749 3.665 4.105 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.002 3.903 2.540 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.411 3.056 4.639 1.00 0.00 H new ATOM 0 HG22 THR A 2 -4.586 1.993 5.451 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.707 1.416 4.015 1.00 0.00 H new ATOM 36 N CYS A 3 -5.917 0.587 1.292 1.00 0.00 N ATOM 37 CA CYS A 3 -5.574 -0.531 0.446 1.00 0.00 C ATOM 38 C CYS A 3 -4.065 -0.732 0.373 1.00 0.00 C ATOM 39 O CYS A 3 -3.351 0.101 -0.174 1.00 0.00 O ATOM 40 CB CYS A 3 -6.136 -0.298 -0.950 1.00 0.00 C ATOM 41 SG CYS A 3 -5.891 -1.716 -2.030 1.00 0.00 S ATOM 0 H CYS A 3 -6.196 1.419 0.771 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.009 -1.434 0.875 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -7.201 -0.078 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.659 0.578 -1.390 1.00 0.00 H new ATOM 46 N PHE A 4 -3.579 -1.867 0.869 1.00 0.00 N ATOM 47 CA PHE A 4 -2.196 -2.243 0.888 1.00 0.00 C ATOM 48 C PHE A 4 -1.626 -2.564 -0.501 1.00 0.00 C ATOM 49 O PHE A 4 -0.408 -2.562 -0.670 1.00 0.00 O ATOM 50 CB PHE A 4 -2.152 -3.431 1.845 1.00 0.00 C ATOM 51 CG PHE A 4 -2.797 -3.186 3.204 1.00 0.00 C ATOM 52 CD1 PHE A 4 -2.500 -2.015 3.930 1.00 0.00 C ATOM 53 CD2 PHE A 4 -3.783 -4.067 3.687 1.00 0.00 C ATOM 54 CE1 PHE A 4 -3.175 -1.729 5.128 1.00 0.00 C ATOM 55 CE2 PHE A 4 -4.456 -3.782 4.888 1.00 0.00 C ATOM 56 CZ PHE A 4 -4.156 -2.612 5.607 1.00 0.00 C ATOM 0 H PHE A 4 -4.183 -2.575 1.286 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.557 -1.423 1.217 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.648 -4.279 1.372 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -1.111 -3.716 1.999 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.748 -1.333 3.562 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.023 -4.963 3.134 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.940 -0.831 5.680 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.206 -4.464 5.259 1.00 0.00 H new ATOM 0 HZ PHE A 4 -4.679 -2.393 6.526 1.00 0.00 H new ATOM 66 N ASN A 5 -2.498 -2.823 -1.486 1.00 0.00 N ATOM 67 CA ASN A 5 -2.155 -3.235 -2.838 1.00 0.00 C ATOM 68 C ASN A 5 -1.867 -2.012 -3.698 1.00 0.00 C ATOM 69 O ASN A 5 -0.750 -1.846 -4.182 1.00 0.00 O ATOM 70 CB ASN A 5 -3.338 -4.038 -3.398 1.00 0.00 C ATOM 71 CG ASN A 5 -3.212 -4.395 -4.876 1.00 0.00 C ATOM 72 OD1 ASN A 5 -2.489 -5.318 -5.240 1.00 0.00 O ATOM 73 ND2 ASN A 5 -3.952 -3.676 -5.723 1.00 0.00 N ATOM 0 H ASN A 5 -3.505 -2.745 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 5 -1.258 -3.854 -2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.443 -4.957 -2.822 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -4.253 -3.464 -3.252 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.932 -3.884 -6.721 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.537 -2.918 -5.372 1.00 0.00 H new ATOM 80 N CYS A 6 -2.898 -1.182 -3.894 1.00 0.00 N ATOM 81 CA CYS A 6 -2.881 -0.020 -4.764 1.00 0.00 C ATOM 82 C CYS A 6 -2.690 1.310 -4.020 1.00 0.00 C ATOM 83 O CYS A 6 -2.402 2.318 -4.661 1.00 0.00 O ATOM 84 CB CYS A 6 -4.150 -0.018 -5.624 1.00 0.00 C ATOM 85 SG CYS A 6 -5.717 0.534 -4.891 1.00 0.00 S ATOM 0 H CYS A 6 -3.797 -1.314 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.003 -0.102 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.956 0.610 -6.494 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.299 -1.034 -5.991 1.00 0.00 H new ATOM 90 N GLY A 7 -2.849 1.335 -2.690 1.00 0.00 N ATOM 91 CA GLY A 7 -2.585 2.518 -1.878 1.00 0.00 C ATOM 92 C GLY A 7 -3.679 3.574 -1.909 1.00 0.00 C ATOM 93 O GLY A 7 -3.396 4.737 -1.630 1.00 0.00 O ATOM 0 H GLY A 7 -3.166 0.529 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.432 2.205 -0.845 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.653 2.972 -2.215 1.00 0.00 H new ATOM 97 N LYS A 8 -4.915 3.189 -2.233 1.00 0.00 N ATOM 98 CA LYS A 8 -6.057 4.054 -2.278 1.00 0.00 C ATOM 99 C LYS A 8 -6.866 3.862 -0.991 1.00 0.00 C ATOM 100 O LYS A 8 -7.378 2.763 -0.766 1.00 0.00 O ATOM 101 CB LYS A 8 -6.849 3.589 -3.491 1.00 0.00 C ATOM 102 CG LYS A 8 -6.240 4.099 -4.804 1.00 0.00 C ATOM 103 CD LYS A 8 -7.114 3.719 -6.005 1.00 0.00 C ATOM 104 CE LYS A 8 -6.413 4.104 -7.312 1.00 0.00 C ATOM 105 NZ LYS A 8 -7.194 3.690 -8.492 1.00 0.00 N ATOM 0 H LYS A 8 -5.138 2.224 -2.478 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.800 5.111 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.883 2.500 -3.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.878 3.939 -3.408 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.129 5.182 -4.760 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.241 3.681 -4.931 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.315 2.648 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.077 4.225 -5.938 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.258 5.183 -7.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.427 3.640 -7.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.723 4.026 -9.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.262 2.653 -8.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.149 4.099 -8.437 1.00 0.00 H new ATOM 119 N PRO A 9 -6.994 4.897 -0.143 1.00 0.00 N ATOM 120 CA PRO A 9 -7.828 4.854 1.048 1.00 0.00 C ATOM 121 C PRO A 9 -9.294 4.560 0.727 1.00 0.00 C ATOM 122 O PRO A 9 -9.740 4.752 -0.404 1.00 0.00 O ATOM 123 CB PRO A 9 -7.688 6.228 1.711 1.00 0.00 C ATOM 124 CG PRO A 9 -6.331 6.721 1.219 1.00 0.00 C ATOM 125 CD PRO A 9 -6.264 6.153 -0.197 1.00 0.00 C ATOM 0 HA PRO A 9 -7.504 4.046 1.704 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.492 6.901 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.719 6.155 2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.269 7.809 1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.516 6.353 1.842 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.713 6.838 -0.917 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.232 5.994 -0.508 1.00 0.00 H new ATOM 133 N GLY A 10 -10.043 4.107 1.739 1.00 0.00 N ATOM 134 CA GLY A 10 -11.478 3.881 1.635 1.00 0.00 C ATOM 135 C GLY A 10 -11.825 2.417 1.371 1.00 0.00 C ATOM 136 O GLY A 10 -12.997 2.054 1.440 1.00 0.00 O ATOM 0 H GLY A 10 -9.661 3.887 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.961 4.204 2.557 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.882 4.497 0.831 1.00 0.00 H new ATOM 140 N HIS A 11 -10.826 1.573 1.084 1.00 0.00 N ATOM 141 CA HIS A 11 -11.016 0.143 0.920 1.00 0.00 C ATOM 142 C HIS A 11 -9.736 -0.579 1.318 1.00 0.00 C ATOM 143 O HIS A 11 -8.758 0.051 1.715 1.00 0.00 O ATOM 144 CB HIS A 11 -11.486 -0.198 -0.501 1.00 0.00 C ATOM 145 CG HIS A 11 -10.462 0.006 -1.588 1.00 0.00 C ATOM 146 ND1 HIS A 11 -10.300 1.168 -2.306 1.00 0.00 N ATOM 147 CD2 HIS A 11 -9.577 -0.859 -2.167 1.00 0.00 C ATOM 148 CE1 HIS A 11 -9.343 0.914 -3.217 1.00 0.00 C ATOM 149 NE2 HIS A 11 -8.728 -0.277 -3.111 1.00 0.00 N ATOM 0 H HIS A 11 -9.860 1.875 0.960 1.00 0.00 H new ATOM 0 HA HIS A 11 -11.812 -0.202 1.580 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -11.807 -1.239 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -12.361 0.409 -0.731 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -10.804 2.045 -2.174 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.537 -1.908 -1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -9.084 1.625 -3.988 1.00 0.00 H new ATOM 157 N THR A 12 -9.776 -1.909 1.230 1.00 0.00 N ATOM 158 CA THR A 12 -8.703 -2.800 1.658 1.00 0.00 C ATOM 159 C THR A 12 -8.289 -3.690 0.490 1.00 0.00 C ATOM 160 O THR A 12 -9.092 -3.977 -0.394 1.00 0.00 O ATOM 161 CB THR A 12 -9.164 -3.616 2.878 1.00 0.00 C ATOM 162 OG1 THR A 12 -9.720 -2.753 3.848 1.00 0.00 O ATOM 163 CG2 THR A 12 -8.009 -4.370 3.546 1.00 0.00 C ATOM 0 H THR A 12 -10.580 -2.408 0.848 1.00 0.00 H new ATOM 0 HA THR A 12 -7.829 -2.224 1.962 1.00 0.00 H new ATOM 0 HB THR A 12 -9.896 -4.336 2.512 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.014 -3.277 4.622 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.387 -4.930 4.401 1.00 0.00 H new ATOM 0 HG22 THR A 12 -7.562 -5.059 2.830 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.256 -3.658 3.883 1.00 0.00 H new ATOM 171 N ALA A 13 -7.026 -4.127 0.487 1.00 0.00 N ATOM 172 CA ALA A 13 -6.471 -4.984 -0.551 1.00 0.00 C ATOM 173 C ALA A 13 -7.248 -6.280 -0.744 1.00 0.00 C ATOM 174 O ALA A 13 -7.276 -6.823 -1.846 1.00 0.00 O ATOM 175 CB ALA A 13 -5.014 -5.293 -0.216 1.00 0.00 C ATOM 0 H ALA A 13 -6.356 -3.889 1.218 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.545 -4.441 -1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.591 -5.935 -0.989 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.447 -4.363 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.962 -5.802 0.746 1.00 0.00 H new ATOM 181 N ARG A 14 -7.890 -6.752 0.324 1.00 0.00 N ATOM 182 CA ARG A 14 -8.742 -7.927 0.301 1.00 0.00 C ATOM 183 C ARG A 14 -9.868 -7.758 -0.713 1.00 0.00 C ATOM 184 O ARG A 14 -10.186 -8.669 -1.474 1.00 0.00 O ATOM 185 CB ARG A 14 -9.315 -8.108 1.706 1.00 0.00 C ATOM 186 CG ARG A 14 -9.978 -9.481 1.872 1.00 0.00 C ATOM 187 CD ARG A 14 -10.372 -9.744 3.330 1.00 0.00 C ATOM 188 NE ARG A 14 -11.356 -8.773 3.830 1.00 0.00 N ATOM 189 CZ ARG A 14 -12.678 -8.806 3.587 1.00 0.00 C ATOM 190 NH1 ARG A 14 -13.209 -9.737 2.782 1.00 0.00 N ATOM 191 NH2 ARG A 14 -13.476 -7.896 4.161 1.00 0.00 N ATOM 0 H ARG A 14 -7.827 -6.316 1.244 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.166 -8.804 0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.518 -7.996 2.442 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.045 -7.324 1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.864 -9.537 1.239 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -9.294 -10.259 1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.783 -10.750 3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.481 -9.709 3.956 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.007 -8.010 4.410 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -12.608 -10.435 2.343 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -14.214 -9.748 2.608 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.080 -7.186 4.777 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.480 -7.913 3.982 1.00 0.00 H new ATOM 205 N MET A 15 -10.461 -6.567 -0.690 1.00 0.00 N ATOM 206 CA MET A 15 -11.541 -6.165 -1.568 1.00 0.00 C ATOM 207 C MET A 15 -11.030 -5.845 -2.971 1.00 0.00 C ATOM 208 O MET A 15 -11.671 -6.171 -3.968 1.00 0.00 O ATOM 209 CB MET A 15 -12.197 -4.916 -0.976 1.00 0.00 C ATOM 210 CG MET A 15 -12.724 -5.174 0.439 1.00 0.00 C ATOM 211 SD MET A 15 -14.052 -4.056 0.967 1.00 0.00 S ATOM 212 CE MET A 15 -14.345 -4.706 2.632 1.00 0.00 C ATOM 0 H MET A 15 -10.189 -5.835 -0.034 1.00 0.00 H new ATOM 0 HA MET A 15 -12.255 -6.985 -1.649 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.474 -4.101 -0.953 1.00 0.00 H new ATOM 0 HB3 MET A 15 -13.018 -4.596 -1.618 1.00 0.00 H new ATOM 0 HG2 MET A 15 -13.087 -6.200 0.496 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.895 -5.090 1.142 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.139 -4.133 3.112 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.642 -5.753 2.567 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.431 -4.624 3.221 1.00 0.00 H new ATOM 222 N CYS A 16 -9.880 -5.171 -3.018 1.00 0.00 N ATOM 223 CA CYS A 16 -9.262 -4.655 -4.228 1.00 0.00 C ATOM 224 C CYS A 16 -8.994 -5.729 -5.283 1.00 0.00 C ATOM 225 O CYS A 16 -8.391 -6.761 -4.997 1.00 0.00 O ATOM 226 CB CYS A 16 -7.973 -3.924 -3.867 1.00 0.00 C ATOM 227 SG CYS A 16 -7.361 -2.787 -5.129 1.00 0.00 S ATOM 0 H CYS A 16 -9.337 -4.965 -2.179 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.973 -3.964 -4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.136 -3.366 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.200 -4.664 -3.660 1.00 0.00 H new ATOM 232 N ARG A 17 -9.428 -5.435 -6.512 1.00 0.00 N ATOM 233 CA ARG A 17 -9.210 -6.233 -7.714 1.00 0.00 C ATOM 234 C ARG A 17 -8.019 -5.696 -8.520 1.00 0.00 C ATOM 235 O ARG A 17 -7.371 -6.452 -9.241 1.00 0.00 O ATOM 236 CB ARG A 17 -10.499 -6.193 -8.546 1.00 0.00 C ATOM 237 CG ARG A 17 -10.452 -7.015 -9.841 1.00 0.00 C ATOM 238 CD ARG A 17 -10.168 -8.500 -9.587 1.00 0.00 C ATOM 239 NE ARG A 17 -10.292 -9.278 -10.826 1.00 0.00 N ATOM 240 CZ ARG A 17 -10.070 -10.599 -10.925 1.00 0.00 C ATOM 241 NH1 ARG A 17 -9.712 -11.316 -9.849 1.00 0.00 N ATOM 242 NH2 ARG A 17 -10.209 -11.207 -12.111 1.00 0.00 N ATOM 0 H ARG A 17 -9.968 -4.590 -6.701 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.972 -7.262 -7.443 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.323 -6.555 -7.932 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.721 -5.156 -8.798 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.403 -6.915 -10.365 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.682 -6.609 -10.497 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.164 -8.617 -9.178 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.863 -8.885 -8.841 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.566 -8.779 -11.672 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.606 -10.858 -8.944 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.546 -12.319 -9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.482 -10.667 -12.932 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.042 -12.210 -12.193 1.00 0.00 H new ATOM 256 N GLN A 18 -7.759 -4.386 -8.411 1.00 0.00 N ATOM 257 CA GLN A 18 -6.742 -3.639 -9.142 1.00 0.00 C ATOM 258 C GLN A 18 -5.354 -4.274 -8.973 1.00 0.00 C ATOM 259 O GLN A 18 -5.106 -4.945 -7.972 1.00 0.00 O ATOM 260 CB GLN A 18 -6.687 -2.201 -8.600 1.00 0.00 C ATOM 261 CG GLN A 18 -8.032 -1.462 -8.585 1.00 0.00 C ATOM 262 CD GLN A 18 -7.932 -0.127 -7.847 1.00 0.00 C ATOM 263 OE1 GLN A 18 -7.188 0.762 -8.253 1.00 0.00 O ATOM 264 NE2 GLN A 18 -8.685 0.024 -6.754 1.00 0.00 N ATOM 0 H GLN A 18 -8.286 -3.791 -7.772 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.008 -3.649 -10.199 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.292 -2.226 -7.584 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.982 -1.628 -9.202 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.364 -1.289 -9.609 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.786 -2.087 -8.107 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.292 -0.735 -6.444 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.653 0.898 -6.229 1.00 0.00 H new ATOM 273 N PRO A 19 -4.426 -4.035 -9.912 1.00 0.00 N ATOM 274 CA PRO A 19 -3.051 -4.491 -9.802 1.00 0.00 C ATOM 275 C PRO A 19 -2.319 -3.663 -8.742 1.00 0.00 C ATOM 276 O PRO A 19 -2.793 -2.601 -8.337 1.00 0.00 O ATOM 277 CB PRO A 19 -2.455 -4.317 -11.201 1.00 0.00 C ATOM 278 CG PRO A 19 -3.242 -3.138 -11.771 1.00 0.00 C ATOM 279 CD PRO A 19 -4.628 -3.289 -11.140 1.00 0.00 C ATOM 0 HA PRO A 19 -2.966 -5.530 -9.483 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.386 -4.106 -11.160 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.580 -5.215 -11.806 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.783 -2.185 -11.507 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.291 -3.178 -12.859 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.073 -2.315 -10.937 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.307 -3.816 -11.810 1.00 0.00 H new ATOM 287 N ARG A 20 -1.175 -4.168 -8.270 1.00 0.00 N ATOM 288 CA ARG A 20 -0.427 -3.559 -7.190 1.00 0.00 C ATOM 289 C ARG A 20 0.367 -2.334 -7.640 1.00 0.00 C ATOM 290 O ARG A 20 0.480 -2.024 -8.825 1.00 0.00 O ATOM 291 CB ARG A 20 0.459 -4.608 -6.497 1.00 0.00 C ATOM 292 CG ARG A 20 1.766 -4.950 -7.225 1.00 0.00 C ATOM 293 CD ARG A 20 1.564 -5.661 -8.568 1.00 0.00 C ATOM 294 NE ARG A 20 2.843 -6.105 -9.138 1.00 0.00 N ATOM 295 CZ ARG A 20 3.514 -7.215 -8.785 1.00 0.00 C ATOM 296 NH1 ARG A 20 3.053 -8.022 -7.818 1.00 0.00 N ATOM 297 NH2 ARG A 20 4.661 -7.518 -9.407 1.00 0.00 N ATOM 0 H ARG A 20 -0.747 -5.018 -8.637 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.145 -3.186 -6.459 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.703 -4.249 -5.497 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.119 -5.524 -6.375 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.328 -4.031 -7.393 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.375 -5.582 -6.579 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.907 -6.520 -8.431 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.067 -4.988 -9.266 1.00 0.00 H new ATOM 0 HE ARG A 20 3.258 -5.521 -9.864 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.181 -7.797 -7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.574 -8.861 -7.562 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.019 -6.908 -10.142 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.177 -8.358 -9.145 1.00 0.00 H new ATOM 311 N GLN A 21 0.928 -1.662 -6.637 1.00 0.00 N ATOM 312 CA GLN A 21 1.743 -0.484 -6.669 1.00 0.00 C ATOM 313 C GLN A 21 3.049 -0.668 -7.441 1.00 0.00 C ATOM 314 O GLN A 21 3.490 -1.788 -7.696 1.00 0.00 O ATOM 315 CB GLN A 21 2.025 -0.226 -5.187 1.00 0.00 C ATOM 316 CG GLN A 21 2.949 -1.289 -4.555 1.00 0.00 C ATOM 317 CD GLN A 21 2.780 -1.390 -3.041 1.00 0.00 C ATOM 318 OE1 GLN A 21 3.630 -0.941 -2.275 1.00 0.00 O ATOM 319 NE2 GLN A 21 1.674 -1.997 -2.606 1.00 0.00 N ATOM 0 H GLN A 21 0.797 -1.981 -5.677 1.00 0.00 H new ATOM 0 HA GLN A 21 1.244 0.337 -7.184 1.00 0.00 H new ATOM 0 HB2 GLN A 21 2.482 0.757 -5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 21 1.081 -0.202 -4.642 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.741 -2.260 -5.005 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.986 -1.046 -4.785 1.00 0.00 H new ATOM 0 HE21 GLN A 21 0.993 -2.356 -3.275 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.510 -2.102 -1.605 1.00 0.00 H new ATOM 328 N GLU A 22 3.683 0.455 -7.784 1.00 0.00 N ATOM 329 CA GLU A 22 4.990 0.486 -8.411 1.00 0.00 C ATOM 330 C GLU A 22 6.036 0.276 -7.319 1.00 0.00 C ATOM 331 O GLU A 22 6.810 -0.679 -7.359 1.00 0.00 O ATOM 332 CB GLU A 22 5.196 1.840 -9.097 1.00 0.00 C ATOM 333 CG GLU A 22 4.224 2.071 -10.256 1.00 0.00 C ATOM 334 CD GLU A 22 4.601 3.332 -11.028 1.00 0.00 C ATOM 335 OE1 GLU A 22 4.855 4.356 -10.355 1.00 0.00 O ATOM 336 OE2 GLU A 22 4.664 3.247 -12.273 1.00 0.00 O ATOM 0 H GLU A 22 3.288 1.382 -7.627 1.00 0.00 H new ATOM 0 HA GLU A 22 5.078 -0.296 -9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.075 2.636 -8.363 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.219 1.902 -9.469 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.236 1.211 -10.925 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.208 2.162 -9.873 1.00 0.00 H new ATOM 343 N GLY A 23 6.015 1.182 -6.337 1.00 0.00 N ATOM 344 CA GLY A 23 6.828 1.164 -5.137 1.00 0.00 C ATOM 345 C GLY A 23 5.961 1.565 -3.947 1.00 0.00 C ATOM 346 O GLY A 23 4.782 1.220 -3.892 1.00 0.00 O ATOM 0 H GLY A 23 5.392 1.989 -6.369 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.247 0.170 -4.980 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.668 1.851 -5.240 1.00 0.00 H new ATOM 350 N CYS A 24 6.540 2.293 -2.990 1.00 0.00 N ATOM 351 CA CYS A 24 5.876 2.657 -1.753 1.00 0.00 C ATOM 352 C CYS A 24 4.845 3.745 -2.021 1.00 0.00 C ATOM 353 O CYS A 24 5.195 4.904 -2.221 1.00 0.00 O ATOM 354 CB CYS A 24 6.903 3.104 -0.713 1.00 0.00 C ATOM 355 SG CYS A 24 6.342 3.004 0.996 1.00 0.00 S ATOM 0 H CYS A 24 7.494 2.647 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 24 5.355 1.787 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.799 2.493 -0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.191 4.133 -0.926 1.00 0.00 H new ATOM 360 N TRP A 25 3.570 3.363 -2.006 1.00 0.00 N ATOM 361 CA TRP A 25 2.454 4.277 -2.170 1.00 0.00 C ATOM 362 C TRP A 25 2.287 5.172 -0.946 1.00 0.00 C ATOM 363 O TRP A 25 1.826 6.306 -1.056 1.00 0.00 O ATOM 364 CB TRP A 25 1.187 3.460 -2.437 1.00 0.00 C ATOM 365 CG TRP A 25 0.786 2.425 -1.435 1.00 0.00 C ATOM 366 CD1 TRP A 25 0.852 1.094 -1.610 1.00 0.00 C ATOM 367 CD2 TRP A 25 0.172 2.609 -0.139 1.00 0.00 C ATOM 368 NE1 TRP A 25 0.390 0.436 -0.486 1.00 0.00 N ATOM 369 CE2 TRP A 25 -0.031 1.340 0.470 1.00 0.00 C ATOM 370 CE3 TRP A 25 -0.253 3.740 0.567 1.00 0.00 C ATOM 371 CZ2 TRP A 25 -0.566 1.217 1.761 1.00 0.00 C ATOM 372 CZ3 TRP A 25 -0.686 3.635 1.898 1.00 0.00 C ATOM 373 CH2 TRP A 25 -0.877 2.374 2.488 1.00 0.00 C ATOM 0 H TRP A 25 3.284 2.392 -1.877 1.00 0.00 H new ATOM 0 HA TRP A 25 2.646 4.936 -3.017 1.00 0.00 H new ATOM 0 HB2 TRP A 25 0.357 4.159 -2.543 1.00 0.00 H new ATOM 0 HB3 TRP A 25 1.309 2.962 -3.399 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.215 0.607 -2.503 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.363 -0.578 -0.377 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.248 4.705 0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.736 0.241 2.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.874 4.530 2.473 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.261 2.297 3.495 1.00 0.00 H new ATOM 384 N ASN A 26 2.654 4.638 0.220 1.00 0.00 N ATOM 385 CA ASN A 26 2.479 5.269 1.514 1.00 0.00 C ATOM 386 C ASN A 26 3.439 6.438 1.636 1.00 0.00 C ATOM 387 O ASN A 26 3.034 7.591 1.769 1.00 0.00 O ATOM 388 CB ASN A 26 2.706 4.185 2.583 1.00 0.00 C ATOM 389 CG ASN A 26 3.503 4.619 3.811 1.00 0.00 C ATOM 390 OD1 ASN A 26 4.670 4.006 4.025 1.00 0.00 O flip ATOM 391 ND2 ASN A 26 3.083 5.511 4.544 1.00 0.00 N flip ATOM 0 H ASN A 26 3.096 3.721 0.283 1.00 0.00 H new ATOM 0 HA ASN A 26 1.478 5.679 1.645 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.734 3.819 2.915 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.221 3.345 2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.186 5.954 4.346 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.631 5.808 5.351 1.00 0.00 H new ATOM 398 N CYS A 27 4.721 6.091 1.586 1.00 0.00 N ATOM 399 CA CYS A 27 5.818 7.025 1.800 1.00 0.00 C ATOM 400 C CYS A 27 6.305 7.685 0.505 1.00 0.00 C ATOM 401 O CYS A 27 7.025 8.679 0.569 1.00 0.00 O ATOM 402 CB CYS A 27 6.915 6.365 2.644 1.00 0.00 C ATOM 403 SG CYS A 27 8.451 5.832 1.851 1.00 0.00 S ATOM 0 H CYS A 27 5.030 5.138 1.393 1.00 0.00 H new ATOM 0 HA CYS A 27 5.449 7.870 2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.182 7.064 3.436 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.476 5.491 3.125 1.00 0.00 H new ATOM 408 N GLY A 28 5.916 7.150 -0.660 1.00 0.00 N ATOM 409 CA GLY A 28 6.211 7.751 -1.959 1.00 0.00 C ATOM 410 C GLY A 28 7.479 7.230 -2.640 1.00 0.00 C ATOM 411 O GLY A 28 7.815 7.702 -3.724 1.00 0.00 O ATOM 0 H GLY A 28 5.384 6.282 -0.723 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.364 7.579 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.302 8.830 -1.831 1.00 0.00 H new ATOM 415 N SER A 29 8.182 6.265 -2.034 1.00 0.00 N ATOM 416 CA SER A 29 9.368 5.657 -2.611 1.00 0.00 C ATOM 417 C SER A 29 9.024 4.834 -3.850 1.00 0.00 C ATOM 418 O SER A 29 7.869 4.501 -4.108 1.00 0.00 O ATOM 419 CB SER A 29 10.061 4.767 -1.575 1.00 0.00 C ATOM 420 OG SER A 29 11.407 4.534 -1.938 1.00 0.00 O ATOM 0 H SER A 29 7.933 5.887 -1.120 1.00 0.00 H new ATOM 0 HA SER A 29 10.042 6.459 -2.911 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.020 5.242 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.532 3.818 -1.491 1.00 0.00 H new ATOM 0 HG SER A 29 11.715 3.697 -1.533 1.00 0.00 H new ATOM 426 N LYS A 30 10.072 4.505 -4.598 1.00 0.00 N ATOM 427 CA LYS A 30 10.068 3.764 -5.833 1.00 0.00 C ATOM 428 C LYS A 30 10.870 2.471 -5.654 1.00 0.00 C ATOM 429 O LYS A 30 10.523 1.432 -6.214 1.00 0.00 O ATOM 430 CB LYS A 30 10.708 4.715 -6.851 1.00 0.00 C ATOM 431 CG LYS A 30 10.923 4.101 -8.229 1.00 0.00 C ATOM 432 CD LYS A 30 9.949 4.625 -9.292 1.00 0.00 C ATOM 433 CE LYS A 30 8.487 4.271 -8.991 1.00 0.00 C ATOM 434 NZ LYS A 30 7.597 4.722 -10.076 1.00 0.00 N ATOM 0 H LYS A 30 11.017 4.776 -4.325 1.00 0.00 H new ATOM 0 HA LYS A 30 9.074 3.458 -6.160 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.077 5.598 -6.953 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.669 5.053 -6.462 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.944 4.303 -8.552 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.820 3.018 -8.156 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.047 5.708 -9.365 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.224 4.214 -10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.390 3.193 -8.861 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.184 4.734 -8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.627 4.396 -9.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.609 5.761 -10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.925 4.328 -10.981 1.00 0.00 H new ATOM 448 N GLU A 31 11.943 2.551 -4.865 1.00 0.00 N ATOM 449 CA GLU A 31 12.927 1.545 -4.606 1.00 0.00 C ATOM 450 C GLU A 31 12.340 0.356 -3.855 1.00 0.00 C ATOM 451 O GLU A 31 12.613 -0.793 -4.196 1.00 0.00 O ATOM 452 CB GLU A 31 13.983 2.266 -3.768 1.00 0.00 C ATOM 453 CG GLU A 31 14.602 3.507 -4.433 1.00 0.00 C ATOM 454 CD GLU A 31 15.012 3.254 -5.881 1.00 0.00 C ATOM 455 OE1 GLU A 31 16.065 2.608 -6.069 1.00 0.00 O ATOM 456 OE2 GLU A 31 14.256 3.701 -6.771 1.00 0.00 O ATOM 0 H GLU A 31 12.147 3.409 -4.352 1.00 0.00 H new ATOM 0 HA GLU A 31 13.335 1.124 -5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.532 2.566 -2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.781 1.562 -3.532 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.885 4.328 -4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.475 3.823 -3.862 1.00 0.00 H new ATOM 463 N HIS A 32 11.539 0.656 -2.830 1.00 0.00 N ATOM 464 CA HIS A 32 10.839 -0.332 -2.016 1.00 0.00 C ATOM 465 C HIS A 32 9.337 -0.087 -2.066 1.00 0.00 C ATOM 466 O HIS A 32 8.882 0.875 -2.679 1.00 0.00 O ATOM 467 CB HIS A 32 11.345 -0.300 -0.571 1.00 0.00 C ATOM 468 CG HIS A 32 10.966 0.957 0.167 1.00 0.00 C ATOM 469 ND1 HIS A 32 11.695 2.120 0.136 1.00 0.00 N ATOM 470 CD2 HIS A 32 9.885 1.266 0.946 1.00 0.00 C ATOM 471 CE1 HIS A 32 10.999 3.013 0.859 1.00 0.00 C ATOM 472 NE2 HIS A 32 9.791 2.613 1.291 1.00 0.00 N ATOM 0 H HIS A 32 11.357 1.616 -2.539 1.00 0.00 H new ATOM 0 HA HIS A 32 11.042 -1.323 -2.423 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.947 -1.161 -0.035 1.00 0.00 H new ATOM 0 HB3 HIS A 32 12.430 -0.399 -0.572 1.00 0.00 H new ATOM 0 HD1 HIS A 32 12.584 2.275 -0.339 1.00 0.00 H new ATOM 0 HD2 HIS A 32 9.165 0.528 1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.388 3.996 1.080 1.00 0.00 H new ATOM 480 N ARG A 33 8.592 -0.970 -1.394 1.00 0.00 N ATOM 481 CA ARG A 33 7.142 -1.019 -1.371 1.00 0.00 C ATOM 482 C ARG A 33 6.598 -0.781 0.035 1.00 0.00 C ATOM 483 O ARG A 33 7.321 -0.888 1.017 1.00 0.00 O ATOM 484 CB ARG A 33 6.709 -2.397 -1.862 1.00 0.00 C ATOM 485 CG ARG A 33 7.152 -2.652 -3.307 1.00 0.00 C ATOM 486 CD ARG A 33 6.788 -4.069 -3.761 1.00 0.00 C ATOM 487 NE ARG A 33 7.195 -4.290 -5.156 1.00 0.00 N ATOM 488 CZ ARG A 33 6.565 -3.781 -6.229 1.00 0.00 C ATOM 489 NH1 ARG A 33 5.414 -3.112 -6.088 1.00 0.00 N ATOM 490 NH2 ARG A 33 7.094 -3.937 -7.450 1.00 0.00 N ATOM 0 H ARG A 33 9.014 -1.704 -0.825 1.00 0.00 H new ATOM 0 HA ARG A 33 6.746 -0.233 -2.014 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.131 -3.163 -1.212 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.625 -2.483 -1.794 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.681 -1.924 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.229 -2.507 -3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.275 -4.799 -3.115 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.713 -4.223 -3.662 1.00 0.00 H new ATOM 0 HE ARG A 33 8.016 -4.872 -5.322 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.008 -2.985 -5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.943 -2.729 -6.908 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.973 -4.441 -7.564 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.617 -3.552 -8.265 1.00 0.00 H new ATOM 504 N PHE A 34 5.303 -0.478 0.137 1.00 0.00 N ATOM 505 CA PHE A 34 4.654 -0.204 1.416 1.00 0.00 C ATOM 506 C PHE A 34 4.851 -1.369 2.388 1.00 0.00 C ATOM 507 O PHE A 34 5.187 -1.155 3.550 1.00 0.00 O ATOM 508 CB PHE A 34 3.174 0.143 1.205 1.00 0.00 C ATOM 509 CG PHE A 34 2.289 -0.202 2.387 1.00 0.00 C ATOM 510 CD1 PHE A 34 2.329 0.592 3.549 1.00 0.00 C ATOM 511 CD2 PHE A 34 1.602 -1.431 2.407 1.00 0.00 C ATOM 512 CE1 PHE A 34 1.641 0.188 4.704 1.00 0.00 C ATOM 513 CE2 PHE A 34 0.958 -1.859 3.580 1.00 0.00 C ATOM 514 CZ PHE A 34 0.958 -1.040 4.722 1.00 0.00 C ATOM 0 H PHE A 34 4.676 -0.416 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 34 5.125 0.667 1.871 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.087 1.209 0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 34 2.809 -0.385 0.324 1.00 0.00 H new ATOM 0 HD1 PHE A 34 2.891 1.514 3.552 1.00 0.00 H new ATOM 0 HD2 PHE A 34 1.570 -2.045 1.519 1.00 0.00 H new ATOM 0 HE1 PHE A 34 1.637 0.821 5.579 1.00 0.00 H new ATOM 0 HE2 PHE A 34 0.462 -2.818 3.604 1.00 0.00 H new ATOM 0 HZ PHE A 34 0.434 -1.354 5.612 1.00 0.00 H new ATOM 524 N ALA A 35 4.675 -2.595 1.889 1.00 0.00 N ATOM 525 CA ALA A 35 4.906 -3.824 2.641 1.00 0.00 C ATOM 526 C ALA A 35 6.287 -3.855 3.307 1.00 0.00 C ATOM 527 O ALA A 35 6.416 -4.283 4.452 1.00 0.00 O ATOM 528 CB ALA A 35 4.718 -5.027 1.715 1.00 0.00 C ATOM 0 H ALA A 35 4.362 -2.761 0.933 1.00 0.00 H new ATOM 0 HA ALA A 35 4.176 -3.866 3.450 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.890 -5.947 2.274 1.00 0.00 H new ATOM 0 HB2 ALA A 35 3.702 -5.027 1.320 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.428 -4.966 0.890 1.00 0.00 H new ATOM 534 N GLN A 36 7.313 -3.399 2.583 1.00 0.00 N ATOM 535 CA GLN A 36 8.690 -3.322 3.044 1.00 0.00 C ATOM 536 C GLN A 36 8.883 -2.174 4.036 1.00 0.00 C ATOM 537 O GLN A 36 9.624 -2.307 5.009 1.00 0.00 O ATOM 538 CB GLN A 36 9.606 -3.116 1.834 1.00 0.00 C ATOM 539 CG GLN A 36 9.534 -4.276 0.834 1.00 0.00 C ATOM 540 CD GLN A 36 10.379 -3.978 -0.401 1.00 0.00 C ATOM 541 OE1 GLN A 36 9.840 -3.678 -1.463 1.00 0.00 O ATOM 542 NE2 GLN A 36 11.704 -4.038 -0.263 1.00 0.00 N ATOM 0 H GLN A 36 7.197 -3.063 1.627 1.00 0.00 H new ATOM 0 HA GLN A 36 8.939 -4.252 3.556 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.332 -2.189 1.330 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.634 -3.001 2.177 1.00 0.00 H new ATOM 0 HG2 GLN A 36 9.884 -5.193 1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.498 -4.445 0.540 1.00 0.00 H new ATOM 0 HE21 GLN A 36 12.112 -4.291 0.637 1.00 0.00 H new ATOM 0 HE22 GLN A 36 12.309 -3.830 -1.057 1.00 0.00 H new ATOM 551 N CYS A 37 8.243 -1.035 3.758 1.00 0.00 N ATOM 552 CA CYS A 37 8.385 0.196 4.516 1.00 0.00 C ATOM 553 C CYS A 37 7.828 0.033 5.934 1.00 0.00 C ATOM 554 O CYS A 37 6.740 -0.516 6.091 1.00 0.00 O ATOM 555 CB CYS A 37 7.633 1.309 3.781 1.00 0.00 C ATOM 556 SG CYS A 37 7.977 3.019 4.260 1.00 0.00 S ATOM 0 H CYS A 37 7.595 -0.949 2.975 1.00 0.00 H new ATOM 0 HA CYS A 37 9.442 0.448 4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.846 1.210 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.565 1.133 3.910 1.00 0.00 H new ATOM 561 N PRO A 38 8.549 0.496 6.971 1.00 0.00 N ATOM 562 CA PRO A 38 8.064 0.505 8.345 1.00 0.00 C ATOM 563 C PRO A 38 6.719 1.226 8.474 1.00 0.00 C ATOM 564 O PRO A 38 5.863 0.813 9.255 1.00 0.00 O ATOM 565 CB PRO A 38 9.147 1.224 9.154 1.00 0.00 C ATOM 566 CG PRO A 38 10.421 0.924 8.372 1.00 0.00 C ATOM 567 CD PRO A 38 9.940 0.920 6.922 1.00 0.00 C ATOM 0 HA PRO A 38 7.888 -0.509 8.704 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.957 2.295 9.219 1.00 0.00 H new ATOM 0 HB3 PRO A 38 9.203 0.848 10.176 1.00 0.00 H new ATOM 0 HG2 PRO A 38 11.186 1.681 8.541 1.00 0.00 H new ATOM 0 HG3 PRO A 38 10.853 -0.035 8.657 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.032 1.910 6.476 1.00 0.00 H new ATOM 0 HD3 PRO A 38 10.536 0.240 6.314 1.00 0.00 H new ATOM 575 N LYS A 39 6.555 2.307 7.704 1.00 0.00 N ATOM 576 CA LYS A 39 5.337 3.096 7.616 1.00 0.00 C ATOM 577 C LYS A 39 4.364 2.439 6.632 1.00 0.00 C ATOM 578 O LYS A 39 4.846 1.732 5.720 1.00 0.00 O ATOM 579 CB LYS A 39 5.697 4.526 7.175 1.00 0.00 C ATOM 580 CG LYS A 39 6.117 5.425 8.346 1.00 0.00 C ATOM 581 CD LYS A 39 7.400 4.981 9.063 1.00 0.00 C ATOM 582 CE LYS A 39 7.780 5.933 10.206 1.00 0.00 C ATOM 583 NZ LYS A 39 8.136 7.279 9.723 1.00 0.00 N ATOM 584 OXT LYS A 39 3.149 2.682 6.793 1.00 0.00 O ATOM 0 H LYS A 39 7.299 2.664 7.105 1.00 0.00 H new ATOM 0 HA LYS A 39 4.848 3.144 8.589 1.00 0.00 H new ATOM 0 HB2 LYS A 39 6.508 4.483 6.448 1.00 0.00 H new ATOM 0 HB3 LYS A 39 4.840 4.972 6.671 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.256 6.441 7.976 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.304 5.459 9.071 1.00 0.00 H new ATOM 0 HD2 LYS A 39 7.264 3.975 9.460 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.218 4.932 8.345 1.00 0.00 H new ATOM 0 HE2 LYS A 39 6.946 6.009 10.904 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.621 5.515 10.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.529 7.837 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.844 7.200 8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.286 7.752 9.354 1.00 0.00 H new TER 598 LYS A 39 HETATM 599 ZN ZN A 54H -6.950 -1.022 -3.823 1.00 0.00 ZN HETATM 600 ZN ZN A 55H 8.196 3.625 2.095 1.00 0.00 ZN