USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 275 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 30 HIS HE2 : A 30 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 143:sc= 0.0169 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=0.000126 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00379 USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 1.26 (180deg=1.19) USER MOD Single : A 14 THR OG1 : rot -170:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.129 USER MOD Single : A 24 LYS NZ :NH3+ -128:sc= 0.081 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= 2.17 (180deg=2.05) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.166 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.208 -6.016 -9.522 1.00 0.00 N ATOM 2 CA GLY A 1 -21.084 -6.980 -9.524 1.00 0.00 C ATOM 3 C GLY A 1 -20.498 -7.157 -8.131 1.00 0.00 C ATOM 4 O GLY A 1 -20.432 -6.203 -7.353 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.183 -5.452 -10.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 -23.109 -6.533 -9.469 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.123 -5.385 -8.700 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -21.430 -7.943 -9.899 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.307 -6.633 -10.205 1.00 0.00 H new ATOM 10 N SER A 2 -20.057 -8.376 -7.801 1.00 0.00 N ATOM 11 CA SER A 2 -19.573 -8.753 -6.454 1.00 0.00 C ATOM 12 C SER A 2 -18.143 -8.280 -6.126 1.00 0.00 C ATOM 13 O SER A 2 -17.731 -8.332 -4.966 1.00 0.00 O ATOM 14 CB SER A 2 -19.651 -10.277 -6.281 1.00 0.00 C ATOM 15 OG SER A 2 -20.964 -10.748 -6.557 1.00 0.00 O ATOM 0 H SER A 2 -20.023 -9.146 -8.469 1.00 0.00 H new ATOM 0 HA SER A 2 -20.231 -8.238 -5.754 1.00 0.00 H new ATOM 0 HB2 SER A 2 -18.938 -10.761 -6.949 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.369 -10.547 -5.263 1.00 0.00 H new ATOM 0 HG SER A 2 -20.993 -11.721 -6.443 1.00 0.00 H new ATOM 21 N SER A 3 -17.381 -7.823 -7.126 1.00 0.00 N ATOM 22 CA SER A 3 -16.010 -7.302 -6.990 1.00 0.00 C ATOM 23 C SER A 3 -15.710 -6.204 -8.028 1.00 0.00 C ATOM 24 O SER A 3 -16.486 -5.992 -8.967 1.00 0.00 O ATOM 25 CB SER A 3 -15.009 -8.459 -7.115 1.00 0.00 C ATOM 26 OG SER A 3 -13.728 -8.065 -6.647 1.00 0.00 O ATOM 0 H SER A 3 -17.712 -7.804 -8.091 1.00 0.00 H new ATOM 0 HA SER A 3 -15.913 -6.844 -6.006 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.363 -9.317 -6.543 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.940 -8.776 -8.155 1.00 0.00 H new ATOM 0 HG SER A 3 -13.103 -8.815 -6.733 1.00 0.00 H new ATOM 32 N GLY A 4 -14.593 -5.491 -7.857 1.00 0.00 N ATOM 33 CA GLY A 4 -14.127 -4.428 -8.759 1.00 0.00 C ATOM 34 C GLY A 4 -13.630 -4.930 -10.127 1.00 0.00 C ATOM 35 O GLY A 4 -13.451 -6.130 -10.352 1.00 0.00 O ATOM 0 H GLY A 4 -13.968 -5.640 -7.065 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.941 -3.720 -8.919 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.320 -3.881 -8.271 1.00 0.00 H new ATOM 39 N SER A 5 -13.392 -3.993 -11.050 1.00 0.00 N ATOM 40 CA SER A 5 -12.965 -4.272 -12.432 1.00 0.00 C ATOM 41 C SER A 5 -11.472 -4.611 -12.583 1.00 0.00 C ATOM 42 O SER A 5 -11.087 -5.260 -13.560 1.00 0.00 O ATOM 43 CB SER A 5 -13.324 -3.080 -13.330 1.00 0.00 C ATOM 44 OG SER A 5 -12.736 -1.884 -12.836 1.00 0.00 O ATOM 0 H SER A 5 -13.492 -2.996 -10.857 1.00 0.00 H new ATOM 0 HA SER A 5 -13.503 -5.169 -12.739 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.979 -3.268 -14.347 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.407 -2.966 -13.376 1.00 0.00 H new ATOM 0 HG SER A 5 -12.975 -1.136 -13.422 1.00 0.00 H new ATOM 50 N SER A 6 -10.625 -4.214 -11.624 1.00 0.00 N ATOM 51 CA SER A 6 -9.188 -4.529 -11.618 1.00 0.00 C ATOM 52 C SER A 6 -8.908 -5.957 -11.131 1.00 0.00 C ATOM 53 O SER A 6 -9.512 -6.432 -10.165 1.00 0.00 O ATOM 54 CB SER A 6 -8.412 -3.522 -10.763 1.00 0.00 C ATOM 55 OG SER A 6 -7.022 -3.784 -10.863 1.00 0.00 O ATOM 0 H SER A 6 -10.921 -3.659 -10.821 1.00 0.00 H new ATOM 0 HA SER A 6 -8.847 -4.459 -12.651 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.626 -2.506 -11.096 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.731 -3.590 -9.723 1.00 0.00 H new ATOM 0 HG SER A 6 -6.527 -3.138 -10.317 1.00 0.00 H new ATOM 61 N GLY A 7 -7.956 -6.634 -11.781 1.00 0.00 N ATOM 62 CA GLY A 7 -7.474 -7.969 -11.405 1.00 0.00 C ATOM 63 C GLY A 7 -6.342 -7.985 -10.368 1.00 0.00 C ATOM 64 O GLY A 7 -5.936 -9.070 -9.945 1.00 0.00 O ATOM 0 H GLY A 7 -7.486 -6.259 -12.605 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.313 -8.544 -11.013 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.129 -8.480 -12.304 1.00 0.00 H new ATOM 68 N ILE A 8 -5.813 -6.818 -9.978 1.00 0.00 N ATOM 69 CA ILE A 8 -4.583 -6.689 -9.177 1.00 0.00 C ATOM 70 C ILE A 8 -4.696 -5.692 -8.011 1.00 0.00 C ATOM 71 O ILE A 8 -5.502 -4.757 -8.028 1.00 0.00 O ATOM 72 CB ILE A 8 -3.374 -6.349 -10.082 1.00 0.00 C ATOM 73 CG1 ILE A 8 -3.542 -4.999 -10.818 1.00 0.00 C ATOM 74 CG2 ILE A 8 -3.086 -7.501 -11.064 1.00 0.00 C ATOM 75 CD1 ILE A 8 -2.273 -4.547 -11.550 1.00 0.00 C ATOM 0 H ILE A 8 -6.234 -5.919 -10.213 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.424 -7.663 -8.715 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.508 -6.233 -9.431 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.357 -5.084 -11.537 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.830 -4.233 -10.098 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.233 -7.241 -11.690 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.862 -8.409 -10.504 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.960 -7.670 -11.693 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.459 -3.594 -12.045 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.461 -4.431 -10.832 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.996 -5.294 -12.294 1.00 0.00 H new ATOM 87 N LEU A 9 -3.844 -5.887 -7.001 1.00 0.00 N ATOM 88 CA LEU A 9 -3.613 -4.962 -5.886 1.00 0.00 C ATOM 89 C LEU A 9 -2.780 -3.743 -6.329 1.00 0.00 C ATOM 90 O LEU A 9 -2.004 -3.810 -7.287 1.00 0.00 O ATOM 91 CB LEU A 9 -2.891 -5.710 -4.744 1.00 0.00 C ATOM 92 CG LEU A 9 -3.797 -6.539 -3.817 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.601 -7.637 -4.515 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.960 -7.195 -2.721 1.00 0.00 C ATOM 0 H LEU A 9 -3.272 -6.729 -6.934 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.578 -4.594 -5.537 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.145 -6.373 -5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.352 -4.981 -4.139 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.515 -5.824 -3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.208 -8.166 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.250 -7.190 -5.268 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.919 -8.339 -4.994 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.609 -7.780 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.216 -7.849 -3.174 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.458 -6.424 -2.136 1.00 0.00 H new ATOM 106 N LEU A 10 -2.909 -2.640 -5.591 1.00 0.00 N ATOM 107 CA LEU A 10 -2.025 -1.475 -5.689 1.00 0.00 C ATOM 108 C LEU A 10 -0.695 -1.797 -4.981 1.00 0.00 C ATOM 109 O LEU A 10 -0.688 -2.595 -4.037 1.00 0.00 O ATOM 110 CB LEU A 10 -2.689 -0.244 -5.037 1.00 0.00 C ATOM 111 CG LEU A 10 -4.135 0.069 -5.465 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.653 1.261 -4.659 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.236 0.406 -6.952 1.00 0.00 C ATOM 0 H LEU A 10 -3.645 -2.528 -4.894 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.837 -1.247 -6.738 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.677 -0.383 -3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.073 0.629 -5.253 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.733 -0.823 -5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.676 1.486 -4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.631 1.019 -3.596 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.021 2.129 -4.846 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.274 0.619 -7.207 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.622 1.280 -7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.884 -0.441 -7.542 1.00 0.00 H new ATOM 125 N LYS A 11 0.413 -1.165 -5.386 1.00 0.00 N ATOM 126 CA LYS A 11 1.739 -1.332 -4.757 1.00 0.00 C ATOM 127 C LYS A 11 2.366 -0.021 -4.282 1.00 0.00 C ATOM 128 O LYS A 11 2.165 1.039 -4.876 1.00 0.00 O ATOM 129 CB LYS A 11 2.711 -2.089 -5.683 1.00 0.00 C ATOM 130 CG LYS A 11 2.547 -3.610 -5.559 1.00 0.00 C ATOM 131 CD LYS A 11 3.729 -4.358 -6.189 1.00 0.00 C ATOM 132 CE LYS A 11 3.588 -5.865 -5.949 1.00 0.00 C ATOM 133 NZ LYS A 11 4.838 -6.589 -6.287 1.00 0.00 N ATOM 0 H LYS A 11 0.419 -0.513 -6.170 1.00 0.00 H new ATOM 0 HA LYS A 11 1.560 -1.930 -3.864 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.538 -1.788 -6.716 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.736 -1.813 -5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.462 -3.883 -4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.621 -3.918 -6.044 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.769 -4.155 -7.259 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.665 -4.000 -5.761 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.333 -6.046 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.767 -6.255 -6.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.677 -7.614 -6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.123 -6.355 -7.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.592 -6.307 -5.628 1.00 0.00 H new ATOM 147 N CYS A 12 3.172 -0.138 -3.228 1.00 0.00 N ATOM 148 CA CYS A 12 4.010 0.923 -2.679 1.00 0.00 C ATOM 149 C CYS A 12 5.115 1.360 -3.679 1.00 0.00 C ATOM 150 O CYS A 12 5.772 0.495 -4.273 1.00 0.00 O ATOM 151 CB CYS A 12 4.574 0.385 -1.363 1.00 0.00 C ATOM 152 SG CYS A 12 5.511 1.672 -0.489 1.00 0.00 S ATOM 0 H CYS A 12 3.262 -1.013 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 12 3.434 1.830 -2.497 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.760 0.029 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.220 -0.470 -1.562 1.00 0.00 H new ATOM 157 N PRO A 13 5.332 2.675 -3.901 1.00 0.00 N ATOM 158 CA PRO A 13 6.294 3.194 -4.877 1.00 0.00 C ATOM 159 C PRO A 13 7.737 3.296 -4.346 1.00 0.00 C ATOM 160 O PRO A 13 8.661 3.504 -5.137 1.00 0.00 O ATOM 161 CB PRO A 13 5.745 4.577 -5.246 1.00 0.00 C ATOM 162 CG PRO A 13 5.130 5.059 -3.932 1.00 0.00 C ATOM 163 CD PRO A 13 4.554 3.773 -3.342 1.00 0.00 C ATOM 0 HA PRO A 13 6.380 2.516 -5.726 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.533 5.246 -5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.003 4.518 -6.042 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.876 5.507 -3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.358 5.810 -4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.621 3.781 -2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.499 3.669 -3.595 1.00 0.00 H new ATOM 171 N THR A 14 7.951 3.192 -3.030 1.00 0.00 N ATOM 172 CA THR A 14 9.252 3.459 -2.384 1.00 0.00 C ATOM 173 C THR A 14 10.294 2.376 -2.698 1.00 0.00 C ATOM 174 O THR A 14 9.986 1.184 -2.734 1.00 0.00 O ATOM 175 CB THR A 14 9.079 3.638 -0.866 1.00 0.00 C ATOM 176 OG1 THR A 14 8.131 4.660 -0.627 1.00 0.00 O ATOM 177 CG2 THR A 14 10.360 4.068 -0.150 1.00 0.00 C ATOM 0 H THR A 14 7.222 2.918 -2.372 1.00 0.00 H new ATOM 0 HA THR A 14 9.633 4.391 -2.802 1.00 0.00 H new ATOM 0 HB THR A 14 8.772 2.665 -0.483 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.130 4.889 0.326 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.162 4.175 0.917 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.133 3.314 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.699 5.022 -0.553 1.00 0.00 H new ATOM 185 N ASP A 15 11.552 2.780 -2.911 1.00 0.00 N ATOM 186 CA ASP A 15 12.664 1.865 -3.212 1.00 0.00 C ATOM 187 C ASP A 15 12.913 0.851 -2.076 1.00 0.00 C ATOM 188 O ASP A 15 12.937 1.208 -0.894 1.00 0.00 O ATOM 189 CB ASP A 15 13.926 2.680 -3.524 1.00 0.00 C ATOM 190 CG ASP A 15 15.117 1.778 -3.897 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.988 0.975 -4.850 1.00 0.00 O ATOM 192 OD2 ASP A 15 16.180 1.871 -3.239 1.00 0.00 O ATOM 0 H ASP A 15 11.831 3.761 -2.879 1.00 0.00 H new ATOM 0 HA ASP A 15 12.393 1.276 -4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.720 3.367 -4.345 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.189 3.288 -2.658 1.00 0.00 H new ATOM 197 N GLY A 16 13.091 -0.426 -2.434 1.00 0.00 N ATOM 198 CA GLY A 16 13.270 -1.543 -1.495 1.00 0.00 C ATOM 199 C GLY A 16 11.985 -2.044 -0.808 1.00 0.00 C ATOM 200 O GLY A 16 12.033 -3.067 -0.119 1.00 0.00 O ATOM 0 H GLY A 16 13.115 -0.720 -3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.723 -2.377 -2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.978 -1.237 -0.724 1.00 0.00 H new ATOM 204 N CYS A 17 10.845 -1.371 -1.008 1.00 0.00 N ATOM 205 CA CYS A 17 9.524 -1.774 -0.521 1.00 0.00 C ATOM 206 C CYS A 17 8.767 -2.602 -1.585 1.00 0.00 C ATOM 207 O CYS A 17 8.941 -2.407 -2.793 1.00 0.00 O ATOM 208 CB CYS A 17 8.776 -0.506 -0.082 1.00 0.00 C ATOM 209 SG CYS A 17 7.407 -0.923 1.041 1.00 0.00 S ATOM 0 H CYS A 17 10.819 -0.497 -1.534 1.00 0.00 H new ATOM 0 HA CYS A 17 9.611 -2.436 0.340 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.466 0.175 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.389 0.015 -0.957 1.00 0.00 H new ATOM 214 N ASP A 18 7.929 -3.535 -1.131 1.00 0.00 N ATOM 215 CA ASP A 18 7.096 -4.412 -1.976 1.00 0.00 C ATOM 216 C ASP A 18 5.687 -4.644 -1.381 1.00 0.00 C ATOM 217 O ASP A 18 4.996 -5.610 -1.716 1.00 0.00 O ATOM 218 CB ASP A 18 7.858 -5.721 -2.262 1.00 0.00 C ATOM 219 CG ASP A 18 7.223 -6.564 -3.385 1.00 0.00 C ATOM 220 OD1 ASP A 18 6.846 -6.002 -4.443 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.141 -7.807 -3.239 1.00 0.00 O ATOM 0 H ASP A 18 7.803 -3.712 -0.134 1.00 0.00 H new ATOM 0 HA ASP A 18 6.913 -3.913 -2.928 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.886 -5.483 -2.534 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.899 -6.316 -1.350 1.00 0.00 H new ATOM 226 N TYR A 19 5.254 -3.760 -0.476 1.00 0.00 N ATOM 227 CA TYR A 19 3.914 -3.772 0.119 1.00 0.00 C ATOM 228 C TYR A 19 2.816 -3.608 -0.946 1.00 0.00 C ATOM 229 O TYR A 19 2.958 -2.820 -1.887 1.00 0.00 O ATOM 230 CB TYR A 19 3.829 -2.661 1.173 1.00 0.00 C ATOM 231 CG TYR A 19 2.446 -2.429 1.756 1.00 0.00 C ATOM 232 CD1 TYR A 19 2.034 -3.139 2.901 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.573 -1.493 1.160 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.766 -2.899 3.463 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.310 -1.243 1.727 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.095 -1.941 2.885 1.00 0.00 C ATOM 237 OH TYR A 19 -1.302 -1.683 3.462 1.00 0.00 O ATOM 0 H TYR A 19 5.839 -2.999 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 19 3.747 -4.739 0.593 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.514 -2.901 1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.178 -1.730 0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.692 -3.869 3.348 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.876 -0.967 0.266 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.451 -3.449 4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.350 -0.517 1.276 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.773 -0.998 2.943 1.00 0.00 H new ATOM 247 N SER A 20 1.703 -4.326 -0.767 1.00 0.00 N ATOM 248 CA SER A 20 0.522 -4.252 -1.632 1.00 0.00 C ATOM 249 C SER A 20 -0.804 -4.292 -0.862 1.00 0.00 C ATOM 250 O SER A 20 -0.895 -4.856 0.232 1.00 0.00 O ATOM 251 CB SER A 20 0.546 -5.353 -2.700 1.00 0.00 C ATOM 252 OG SER A 20 0.504 -6.652 -2.131 1.00 0.00 O ATOM 0 H SER A 20 1.596 -4.989 0.000 1.00 0.00 H new ATOM 0 HA SER A 20 0.575 -3.278 -2.118 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.303 -5.224 -3.371 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.448 -5.252 -3.304 1.00 0.00 H new ATOM 0 HG SER A 20 0.519 -7.323 -2.845 1.00 0.00 H new ATOM 258 N THR A 21 -1.841 -3.683 -1.443 1.00 0.00 N ATOM 259 CA THR A 21 -3.205 -3.618 -0.885 1.00 0.00 C ATOM 260 C THR A 21 -4.232 -3.270 -1.972 1.00 0.00 C ATOM 261 O THR A 21 -3.890 -2.546 -2.910 1.00 0.00 O ATOM 262 CB THR A 21 -3.267 -2.592 0.262 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.576 -2.503 0.773 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.854 -1.178 -0.138 1.00 0.00 C ATOM 0 H THR A 21 -1.758 -3.206 -2.341 1.00 0.00 H new ATOM 0 HA THR A 21 -3.455 -4.602 -0.489 1.00 0.00 H new ATOM 0 HB THR A 21 -2.557 -2.963 1.001 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.541 -2.268 1.724 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.926 -0.519 0.727 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.826 -1.188 -0.501 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.514 -0.815 -0.926 1.00 0.00 H new ATOM 272 N PRO A 22 -5.488 -3.755 -1.908 1.00 0.00 N ATOM 273 CA PRO A 22 -6.513 -3.408 -2.893 1.00 0.00 C ATOM 274 C PRO A 22 -7.147 -2.017 -2.677 1.00 0.00 C ATOM 275 O PRO A 22 -7.922 -1.578 -3.527 1.00 0.00 O ATOM 276 CB PRO A 22 -7.537 -4.543 -2.796 1.00 0.00 C ATOM 277 CG PRO A 22 -7.475 -4.936 -1.322 1.00 0.00 C ATOM 278 CD PRO A 22 -5.991 -4.774 -0.993 1.00 0.00 C ATOM 0 HA PRO A 22 -6.082 -3.320 -3.890 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.535 -4.212 -3.084 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.278 -5.377 -3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -8.099 -4.291 -0.704 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.816 -5.959 -1.161 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.852 -4.470 0.045 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.457 -5.715 -1.124 1.00 0.00 H new ATOM 286 N ASP A 23 -6.848 -1.314 -1.573 1.00 0.00 N ATOM 287 CA ASP A 23 -7.463 -0.019 -1.227 1.00 0.00 C ATOM 288 C ASP A 23 -6.463 1.156 -1.250 1.00 0.00 C ATOM 289 O ASP A 23 -5.407 1.107 -0.612 1.00 0.00 O ATOM 290 CB ASP A 23 -8.136 -0.111 0.150 1.00 0.00 C ATOM 291 CG ASP A 23 -9.212 0.968 0.319 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.840 2.160 0.394 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.417 0.627 0.352 1.00 0.00 O ATOM 0 H ASP A 23 -6.164 -1.631 -0.886 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.207 0.191 -1.995 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.585 -1.097 0.272 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.384 -0.003 0.932 1.00 0.00 H new ATOM 298 N LYS A 24 -6.820 2.260 -1.922 1.00 0.00 N ATOM 299 CA LYS A 24 -5.991 3.477 -1.983 1.00 0.00 C ATOM 300 C LYS A 24 -5.792 4.173 -0.629 1.00 0.00 C ATOM 301 O LYS A 24 -4.716 4.717 -0.391 1.00 0.00 O ATOM 302 CB LYS A 24 -6.496 4.442 -3.077 1.00 0.00 C ATOM 303 CG LYS A 24 -7.755 5.277 -2.767 1.00 0.00 C ATOM 304 CD LYS A 24 -9.037 4.453 -2.584 1.00 0.00 C ATOM 305 CE LYS A 24 -10.250 5.381 -2.462 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.501 4.610 -2.236 1.00 0.00 N ATOM 0 H LYS A 24 -7.695 2.336 -2.441 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.992 3.145 -2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -5.686 5.131 -3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.693 3.857 -3.976 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.578 5.855 -1.860 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -7.910 5.991 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.169 3.780 -3.431 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.954 3.832 -1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.096 6.078 -1.638 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.347 5.977 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.218 4.901 -2.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.307 3.594 -2.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.854 4.795 -1.276 1.00 0.00 H new ATOM 320 N TYR A 25 -6.761 4.115 0.289 1.00 0.00 N ATOM 321 CA TYR A 25 -6.616 4.689 1.635 1.00 0.00 C ATOM 322 C TYR A 25 -5.695 3.834 2.518 1.00 0.00 C ATOM 323 O TYR A 25 -4.881 4.378 3.267 1.00 0.00 O ATOM 324 CB TYR A 25 -7.989 4.863 2.301 1.00 0.00 C ATOM 325 CG TYR A 25 -8.998 5.741 1.572 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.624 7.006 1.073 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.338 5.316 1.461 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.583 7.839 0.465 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.304 6.155 0.870 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.929 7.422 0.371 1.00 0.00 C ATOM 331 OH TYR A 25 -11.850 8.238 -0.209 1.00 0.00 O ATOM 0 H TYR A 25 -7.665 3.672 0.124 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.154 5.670 1.525 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.431 3.875 2.433 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.834 5.278 3.297 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.599 7.337 1.157 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.625 4.343 1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.288 8.800 0.069 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.331 5.829 0.799 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.728 7.802 -0.195 1.00 0.00 H new ATOM 341 N LYS A 26 -5.751 2.501 2.379 1.00 0.00 N ATOM 342 CA LYS A 26 -4.815 1.572 3.043 1.00 0.00 C ATOM 343 C LYS A 26 -3.385 1.747 2.521 1.00 0.00 C ATOM 344 O LYS A 26 -2.434 1.632 3.296 1.00 0.00 O ATOM 345 CB LYS A 26 -5.281 0.116 2.871 1.00 0.00 C ATOM 346 CG LYS A 26 -6.645 -0.175 3.519 1.00 0.00 C ATOM 347 CD LYS A 26 -7.025 -1.657 3.378 1.00 0.00 C ATOM 348 CE LYS A 26 -8.401 -1.908 4.005 1.00 0.00 C ATOM 349 NZ LYS A 26 -8.787 -3.343 3.924 1.00 0.00 N ATOM 0 H LYS A 26 -6.448 2.032 1.801 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.811 1.811 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.337 -0.115 1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.534 -0.549 3.303 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.614 0.096 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.411 0.445 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.039 -1.939 2.325 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.275 -2.281 3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.389 -1.592 5.048 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.149 -1.300 3.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.723 -3.476 4.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.822 -3.637 2.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.086 -3.920 4.431 1.00 0.00 H new ATOM 363 N LEU A 27 -3.218 2.082 1.237 1.00 0.00 N ATOM 364 CA LEU A 27 -1.912 2.414 0.662 1.00 0.00 C ATOM 365 C LEU A 27 -1.386 3.757 1.185 1.00 0.00 C ATOM 366 O LEU A 27 -0.245 3.815 1.631 1.00 0.00 O ATOM 367 CB LEU A 27 -1.997 2.394 -0.872 1.00 0.00 C ATOM 368 CG LEU A 27 -0.642 2.618 -1.574 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.390 1.547 -1.213 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.843 2.586 -3.086 1.00 0.00 C ATOM 0 H LEU A 27 -3.986 2.130 0.567 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.193 1.658 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.407 1.436 -1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.696 3.164 -1.198 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.267 3.585 -1.239 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.325 1.752 -1.734 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.564 1.558 -0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.017 0.567 -1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.114 2.744 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.249 1.618 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.538 3.373 -3.377 1.00 0.00 H new ATOM 382 N GLN A 28 -2.210 4.808 1.212 1.00 0.00 N ATOM 383 CA GLN A 28 -1.846 6.115 1.792 1.00 0.00 C ATOM 384 C GLN A 28 -1.390 5.993 3.252 1.00 0.00 C ATOM 385 O GLN A 28 -0.359 6.543 3.638 1.00 0.00 O ATOM 386 CB GLN A 28 -3.055 7.059 1.701 1.00 0.00 C ATOM 387 CG GLN A 28 -3.217 7.591 0.275 1.00 0.00 C ATOM 388 CD GLN A 28 -4.463 8.455 0.071 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.270 8.690 0.961 1.00 0.00 O ATOM 390 NE2 GLN A 28 -4.675 8.966 -1.125 1.00 0.00 N ATOM 0 H GLN A 28 -3.156 4.781 0.831 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.007 6.515 1.223 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.959 6.531 2.003 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.926 7.891 2.393 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.335 8.176 0.014 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.255 6.748 -0.414 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.016 8.783 -1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.498 9.544 -1.294 1.00 0.00 H new ATOM 399 N ALA A 29 -2.117 5.201 4.038 1.00 0.00 N ATOM 400 CA ALA A 29 -1.753 4.855 5.413 1.00 0.00 C ATOM 401 C ALA A 29 -0.397 4.117 5.524 1.00 0.00 C ATOM 402 O ALA A 29 0.307 4.287 6.522 1.00 0.00 O ATOM 403 CB ALA A 29 -2.894 4.033 6.024 1.00 0.00 C ATOM 0 H ALA A 29 -2.991 4.774 3.733 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.614 5.780 5.972 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.641 3.765 7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.811 4.623 6.019 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.043 3.126 5.439 1.00 0.00 H new ATOM 409 N HIS A 30 0.014 3.358 4.498 1.00 0.00 N ATOM 410 CA HIS A 30 1.354 2.761 4.416 1.00 0.00 C ATOM 411 C HIS A 30 2.423 3.754 3.924 1.00 0.00 C ATOM 412 O HIS A 30 3.551 3.703 4.411 1.00 0.00 O ATOM 413 CB HIS A 30 1.303 1.497 3.546 1.00 0.00 C ATOM 414 CG HIS A 30 2.663 0.887 3.329 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.339 0.055 4.189 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.499 1.143 2.276 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.556 -0.186 3.675 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.720 0.471 2.502 1.00 0.00 N ATOM 0 H HIS A 30 -0.578 3.140 3.697 1.00 0.00 H new ATOM 0 HA HIS A 30 1.659 2.484 5.425 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.650 0.762 4.018 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.861 1.743 2.580 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.978 -0.316 5.068 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.264 1.755 1.418 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.302 -0.817 4.134 1.00 0.00 H new ATOM 426 N LEU A 31 2.114 4.704 3.029 1.00 0.00 N ATOM 427 CA LEU A 31 3.080 5.741 2.611 1.00 0.00 C ATOM 428 C LEU A 31 3.589 6.563 3.812 1.00 0.00 C ATOM 429 O LEU A 31 4.772 6.906 3.866 1.00 0.00 O ATOM 430 CB LEU A 31 2.479 6.686 1.555 1.00 0.00 C ATOM 431 CG LEU A 31 2.001 6.053 0.237 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.504 7.146 -0.710 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.089 5.255 -0.479 1.00 0.00 C ATOM 0 H LEU A 31 1.202 4.779 2.578 1.00 0.00 H new ATOM 0 HA LEU A 31 3.925 5.214 2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.633 7.204 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.225 7.443 1.315 1.00 0.00 H new ATOM 0 HG LEU A 31 1.201 5.361 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.166 6.694 -1.642 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.676 7.681 -0.245 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.315 7.844 -0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.686 4.836 -1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.926 5.912 -0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.433 4.447 0.167 1.00 0.00 H new ATOM 445 N LYS A 32 2.737 6.789 4.826 1.00 0.00 N ATOM 446 CA LYS A 32 3.125 7.435 6.094 1.00 0.00 C ATOM 447 C LYS A 32 4.217 6.688 6.872 1.00 0.00 C ATOM 448 O LYS A 32 4.934 7.319 7.648 1.00 0.00 O ATOM 449 CB LYS A 32 1.899 7.662 6.991 1.00 0.00 C ATOM 450 CG LYS A 32 0.865 8.619 6.369 1.00 0.00 C ATOM 451 CD LYS A 32 0.007 9.303 7.442 1.00 0.00 C ATOM 452 CE LYS A 32 -0.814 8.318 8.286 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.181 8.913 9.594 1.00 0.00 N ATOM 0 H LYS A 32 1.752 6.527 4.790 1.00 0.00 H new ATOM 0 HA LYS A 32 3.557 8.394 5.808 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.422 6.703 7.194 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.227 8.064 7.950 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.380 9.376 5.777 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.221 8.065 5.687 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.655 9.882 8.100 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.670 10.009 6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.717 8.036 7.745 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.240 7.405 8.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.819 8.268 10.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.321 9.066 10.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.660 9.823 9.439 1.00 0.00 H new ATOM 467 N VAL A 33 4.411 5.386 6.638 1.00 0.00 N ATOM 468 CA VAL A 33 5.514 4.600 7.232 1.00 0.00 C ATOM 469 C VAL A 33 6.884 5.010 6.666 1.00 0.00 C ATOM 470 O VAL A 33 7.905 4.852 7.339 1.00 0.00 O ATOM 471 CB VAL A 33 5.237 3.081 7.085 1.00 0.00 C ATOM 472 CG1 VAL A 33 6.013 2.368 5.969 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.532 2.348 8.394 1.00 0.00 C ATOM 0 H VAL A 33 3.806 4.837 6.027 1.00 0.00 H new ATOM 0 HA VAL A 33 5.555 4.824 8.298 1.00 0.00 H new ATOM 0 HB VAL A 33 4.182 3.038 6.816 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.743 1.312 5.956 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.764 2.818 5.008 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.083 2.467 6.150 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.331 1.284 8.269 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.579 2.490 8.663 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.897 2.746 9.185 1.00 0.00 H new ATOM 483 N HIS A 34 6.904 5.574 5.452 1.00 0.00 N ATOM 484 CA HIS A 34 8.101 6.074 4.772 1.00 0.00 C ATOM 485 C HIS A 34 8.308 7.588 4.969 1.00 0.00 C ATOM 486 O HIS A 34 9.446 8.031 5.142 1.00 0.00 O ATOM 487 CB HIS A 34 8.012 5.722 3.278 1.00 0.00 C ATOM 488 CG HIS A 34 7.905 4.240 3.005 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.862 3.295 3.295 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.857 3.589 2.413 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.415 2.099 2.889 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.189 2.217 2.323 1.00 0.00 N ATOM 0 H HIS A 34 6.056 5.698 4.898 1.00 0.00 H new ATOM 0 HA HIS A 34 8.970 5.590 5.217 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.146 6.225 2.847 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.893 6.113 2.769 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.760 3.475 3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.938 4.043 2.074 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.956 1.171 2.998 1.00 0.00 H new ATOM 500 N THR A 35 7.234 8.387 4.970 1.00 0.00 N ATOM 501 CA THR A 35 7.311 9.861 5.088 1.00 0.00 C ATOM 502 C THR A 35 7.311 10.376 6.532 1.00 0.00 C ATOM 503 O THR A 35 7.828 11.468 6.784 1.00 0.00 O ATOM 504 CB THR A 35 6.166 10.549 4.328 1.00 0.00 C ATOM 505 OG1 THR A 35 4.926 10.196 4.899 1.00 0.00 O ATOM 506 CG2 THR A 35 6.130 10.179 2.844 1.00 0.00 C ATOM 0 H THR A 35 6.280 8.035 4.889 1.00 0.00 H new ATOM 0 HA THR A 35 8.273 10.117 4.644 1.00 0.00 H new ATOM 0 HB THR A 35 6.346 11.621 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.202 10.640 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.301 10.695 2.360 1.00 0.00 H new ATOM 0 HG22 THR A 35 7.067 10.476 2.372 1.00 0.00 H new ATOM 0 HG23 THR A 35 5.997 9.102 2.741 1.00 0.00 H new ATOM 514 N ALA A 36 6.739 9.618 7.477 1.00 0.00 N ATOM 515 CA ALA A 36 6.500 10.013 8.872 1.00 0.00 C ATOM 516 C ALA A 36 5.767 11.371 9.028 1.00 0.00 C ATOM 517 O ALA A 36 6.001 12.117 9.985 1.00 0.00 O ATOM 518 CB ALA A 36 7.804 9.875 9.674 1.00 0.00 C ATOM 0 H ALA A 36 6.416 8.671 7.281 1.00 0.00 H new ATOM 0 HA ALA A 36 5.780 9.322 9.309 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.627 10.168 10.709 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.143 8.839 9.643 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.568 10.520 9.240 1.00 0.00 H new ATOM 524 N LEU A 37 4.892 11.708 8.069 1.00 0.00 N ATOM 525 CA LEU A 37 4.248 13.023 7.939 1.00 0.00 C ATOM 526 C LEU A 37 3.207 13.301 9.045 1.00 0.00 C ATOM 527 O LEU A 37 3.153 14.413 9.577 1.00 0.00 O ATOM 528 CB LEU A 37 3.660 13.088 6.512 1.00 0.00 C ATOM 529 CG LEU A 37 3.061 14.416 5.999 1.00 0.00 C ATOM 530 CD1 LEU A 37 1.649 14.703 6.514 1.00 0.00 C ATOM 531 CD2 LEU A 37 3.959 15.623 6.273 1.00 0.00 C ATOM 0 H LEU A 37 4.605 11.054 7.341 1.00 0.00 H new ATOM 0 HA LEU A 37 4.979 13.820 8.080 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.449 12.796 5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.880 12.330 6.445 1.00 0.00 H new ATOM 0 HG LEU A 37 2.995 14.267 4.921 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.300 15.653 6.109 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.977 13.905 6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.663 14.756 7.603 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.483 16.525 5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.115 15.724 7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.920 15.481 5.779 1.00 0.00 H new ATOM 543 N ASP A 38 2.406 12.293 9.411 1.00 0.00 N ATOM 544 CA ASP A 38 1.267 12.386 10.350 1.00 0.00 C ATOM 545 C ASP A 38 1.137 11.146 11.259 1.00 0.00 C ATOM 546 O ASP A 38 1.084 11.319 12.497 1.00 0.00 O ATOM 547 CB ASP A 38 -0.020 12.650 9.538 1.00 0.00 C ATOM 548 CG ASP A 38 -1.323 12.503 10.351 1.00 0.00 C ATOM 549 OD1 ASP A 38 -1.640 13.399 11.174 1.00 0.00 O ATOM 550 OD2 ASP A 38 -2.049 11.498 10.137 1.00 0.00 O ATOM 551 OXT ASP A 38 1.090 10.011 10.734 1.00 0.00 O ATOM 0 H ASP A 38 2.534 11.348 9.049 1.00 0.00 H new ATOM 0 HA ASP A 38 1.443 13.217 11.033 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.025 13.658 9.125 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.052 11.960 8.694 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.225 0.861 1.393 1.00 0.00 ZN