USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=13 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+ -119:sc= 0.0852 (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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -160:sc= 0 USER MOD Single : A 19 TYR OH : rot 165:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= -0.139 USER MOD Single : A 24 LYS NZ :NH3+ 170:sc= 1.28 (180deg=1.18) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= 1.23 (180deg=1.17) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0896 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.874 -22.143 -10.824 1.00 0.00 N ATOM 2 CA GLY A 1 -9.628 -22.610 -9.640 1.00 0.00 C ATOM 3 C GLY A 1 -10.012 -21.462 -8.716 1.00 0.00 C ATOM 4 O GLY A 1 -9.722 -20.298 -8.998 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.402 -22.382 -11.688 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.746 -21.112 -10.770 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.943 -22.606 -10.848 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.529 -23.129 -9.966 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.026 -23.332 -9.089 1.00 0.00 H new ATOM 10 N SER A 2 -10.657 -21.778 -7.590 1.00 0.00 N ATOM 11 CA SER A 2 -11.177 -20.817 -6.592 1.00 0.00 C ATOM 12 C SER A 2 -10.088 -20.272 -5.644 1.00 0.00 C ATOM 13 O SER A 2 -10.236 -20.281 -4.419 1.00 0.00 O ATOM 14 CB SER A 2 -12.346 -21.447 -5.813 1.00 0.00 C ATOM 15 OG SER A 2 -13.346 -21.945 -6.695 1.00 0.00 O ATOM 0 H SER A 2 -10.843 -22.747 -7.331 1.00 0.00 H new ATOM 0 HA SER A 2 -11.543 -19.949 -7.140 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.974 -22.258 -5.187 1.00 0.00 H new ATOM 0 HB3 SER A 2 -12.784 -20.704 -5.146 1.00 0.00 H new ATOM 0 HG SER A 2 -14.075 -22.341 -6.173 1.00 0.00 H new ATOM 21 N SER A 3 -8.964 -19.820 -6.206 1.00 0.00 N ATOM 22 CA SER A 3 -7.719 -19.450 -5.507 1.00 0.00 C ATOM 23 C SER A 3 -7.760 -18.037 -4.886 1.00 0.00 C ATOM 24 O SER A 3 -6.866 -17.214 -5.106 1.00 0.00 O ATOM 25 CB SER A 3 -6.520 -19.628 -6.452 1.00 0.00 C ATOM 26 OG SER A 3 -6.504 -20.938 -7.009 1.00 0.00 O ATOM 0 H SER A 3 -8.888 -19.694 -7.215 1.00 0.00 H new ATOM 0 HA SER A 3 -7.607 -20.127 -4.660 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.569 -18.889 -7.252 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.593 -19.448 -5.908 1.00 0.00 H new ATOM 0 HG SER A 3 -5.734 -21.029 -7.608 1.00 0.00 H new ATOM 32 N GLY A 4 -8.817 -17.736 -4.125 1.00 0.00 N ATOM 33 CA GLY A 4 -9.082 -16.415 -3.542 1.00 0.00 C ATOM 34 C GLY A 4 -9.591 -15.378 -4.556 1.00 0.00 C ATOM 35 O GLY A 4 -10.047 -15.722 -5.653 1.00 0.00 O ATOM 0 H GLY A 4 -9.533 -18.424 -3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.818 -16.521 -2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.167 -16.041 -3.083 1.00 0.00 H new ATOM 39 N SER A 5 -9.535 -14.098 -4.179 1.00 0.00 N ATOM 40 CA SER A 5 -10.033 -12.967 -4.983 1.00 0.00 C ATOM 41 C SER A 5 -9.243 -12.760 -6.285 1.00 0.00 C ATOM 42 O SER A 5 -8.014 -12.879 -6.310 1.00 0.00 O ATOM 43 CB SER A 5 -10.006 -11.672 -4.160 1.00 0.00 C ATOM 44 OG SER A 5 -10.767 -11.822 -2.970 1.00 0.00 O ATOM 0 H SER A 5 -9.134 -13.807 -3.287 1.00 0.00 H new ATOM 0 HA SER A 5 -11.058 -13.216 -5.259 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.977 -11.414 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.406 -10.849 -4.753 1.00 0.00 H new ATOM 0 HG SER A 5 -10.738 -10.988 -2.456 1.00 0.00 H new ATOM 50 N SER A 6 -9.946 -12.411 -7.367 1.00 0.00 N ATOM 51 CA SER A 6 -9.387 -12.217 -8.719 1.00 0.00 C ATOM 52 C SER A 6 -8.986 -10.767 -9.050 1.00 0.00 C ATOM 53 O SER A 6 -8.317 -10.531 -10.061 1.00 0.00 O ATOM 54 CB SER A 6 -10.385 -12.743 -9.756 1.00 0.00 C ATOM 55 OG SER A 6 -11.640 -12.087 -9.623 1.00 0.00 O ATOM 0 H SER A 6 -10.952 -12.249 -7.330 1.00 0.00 H new ATOM 0 HA SER A 6 -8.455 -12.782 -8.749 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.991 -12.585 -10.760 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.516 -13.818 -9.630 1.00 0.00 H new ATOM 0 HG SER A 6 -12.264 -12.435 -10.294 1.00 0.00 H new ATOM 61 N GLY A 7 -9.368 -9.792 -8.216 1.00 0.00 N ATOM 62 CA GLY A 7 -9.033 -8.371 -8.387 1.00 0.00 C ATOM 63 C GLY A 7 -7.540 -8.056 -8.197 1.00 0.00 C ATOM 64 O GLY A 7 -6.821 -8.774 -7.495 1.00 0.00 O ATOM 0 H GLY A 7 -9.931 -9.972 -7.385 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.337 -8.053 -9.384 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.612 -7.783 -7.675 1.00 0.00 H new ATOM 68 N ILE A 8 -7.074 -6.968 -8.818 1.00 0.00 N ATOM 69 CA ILE A 8 -5.680 -6.504 -8.774 1.00 0.00 C ATOM 70 C ILE A 8 -5.428 -5.528 -7.615 1.00 0.00 C ATOM 71 O ILE A 8 -6.298 -4.744 -7.225 1.00 0.00 O ATOM 72 CB ILE A 8 -5.216 -5.934 -10.133 1.00 0.00 C ATOM 73 CG1 ILE A 8 -6.046 -4.710 -10.586 1.00 0.00 C ATOM 74 CG2 ILE A 8 -5.223 -7.056 -11.190 1.00 0.00 C ATOM 75 CD1 ILE A 8 -5.488 -4.027 -11.839 1.00 0.00 C ATOM 0 H ILE A 8 -7.673 -6.366 -9.383 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.064 -7.381 -8.577 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.198 -5.564 -10.013 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.071 -5.027 -10.780 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.085 -3.985 -9.773 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.896 -6.654 -12.149 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.546 -7.852 -10.880 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.232 -7.456 -11.289 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.118 -3.177 -12.101 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -4.473 -3.680 -11.643 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.475 -4.738 -12.665 1.00 0.00 H new ATOM 87 N LEU A 9 -4.215 -5.584 -7.072 1.00 0.00 N ATOM 88 CA LEU A 9 -3.733 -4.760 -5.960 1.00 0.00 C ATOM 89 C LEU A 9 -2.928 -3.540 -6.444 1.00 0.00 C ATOM 90 O LEU A 9 -2.251 -3.582 -7.476 1.00 0.00 O ATOM 91 CB LEU A 9 -2.873 -5.619 -5.009 1.00 0.00 C ATOM 92 CG LEU A 9 -3.655 -6.524 -4.043 1.00 0.00 C ATOM 93 CD1 LEU A 9 -4.453 -7.645 -4.712 1.00 0.00 C ATOM 94 CD2 LEU A 9 -2.696 -7.171 -3.044 1.00 0.00 C ATOM 0 H LEU A 9 -3.506 -6.235 -7.409 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.606 -4.381 -5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.212 -6.244 -5.610 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.238 -4.955 -4.423 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.373 -5.861 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.970 -8.228 -3.950 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.184 -7.213 -5.396 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.775 -8.293 -5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.257 -7.811 -2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.961 -7.770 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.185 -6.394 -2.475 1.00 0.00 H new ATOM 106 N LEU A 10 -2.969 -2.470 -5.651 1.00 0.00 N ATOM 107 CA LEU A 10 -2.096 -1.299 -5.759 1.00 0.00 C ATOM 108 C LEU A 10 -0.758 -1.612 -5.062 1.00 0.00 C ATOM 109 O LEU A 10 -0.724 -2.422 -4.131 1.00 0.00 O ATOM 110 CB LEU A 10 -2.770 -0.076 -5.108 1.00 0.00 C ATOM 111 CG LEU A 10 -4.203 0.240 -5.576 1.00 0.00 C ATOM 112 CD1 LEU A 10 -4.737 1.435 -4.786 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.267 0.575 -7.067 1.00 0.00 C ATOM 0 H LEU A 10 -3.638 -2.391 -4.885 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.913 -1.068 -6.808 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.788 -0.229 -4.029 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.147 0.799 -5.296 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.807 -0.651 -5.403 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.751 1.663 -5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.744 1.195 -3.723 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.097 2.300 -4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.298 0.790 -7.348 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.646 1.447 -7.271 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.903 -0.273 -7.646 1.00 0.00 H new ATOM 125 N LYS A 11 0.337 -0.972 -5.485 1.00 0.00 N ATOM 126 CA LYS A 11 1.703 -1.234 -4.989 1.00 0.00 C ATOM 127 C LYS A 11 2.382 0.029 -4.450 1.00 0.00 C ATOM 128 O LYS A 11 2.158 1.129 -4.961 1.00 0.00 O ATOM 129 CB LYS A 11 2.554 -1.881 -6.097 1.00 0.00 C ATOM 130 CG LYS A 11 2.013 -3.251 -6.538 1.00 0.00 C ATOM 131 CD LYS A 11 2.926 -3.892 -7.593 1.00 0.00 C ATOM 132 CE LYS A 11 2.359 -5.250 -8.023 1.00 0.00 C ATOM 133 NZ LYS A 11 3.217 -5.900 -9.049 1.00 0.00 N ATOM 0 H LYS A 11 0.304 -0.242 -6.196 1.00 0.00 H new ATOM 0 HA LYS A 11 1.619 -1.926 -4.151 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.589 -1.214 -6.959 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.578 -1.997 -5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.933 -3.910 -5.673 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.008 -3.135 -6.944 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.013 -3.235 -8.458 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.930 -4.020 -7.188 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.274 -5.901 -7.153 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.353 -5.116 -8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.804 -6.816 -9.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.278 -5.289 -9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.170 -6.050 -8.660 1.00 0.00 H new ATOM 147 N CYS A 12 3.237 -0.143 -3.442 1.00 0.00 N ATOM 148 CA CYS A 12 4.038 0.924 -2.846 1.00 0.00 C ATOM 149 C CYS A 12 5.112 1.452 -3.834 1.00 0.00 C ATOM 150 O CYS A 12 5.805 0.644 -4.465 1.00 0.00 O ATOM 151 CB CYS A 12 4.631 0.365 -1.550 1.00 0.00 C ATOM 152 SG CYS A 12 5.403 1.689 -0.575 1.00 0.00 S ATOM 0 H CYS A 12 3.395 -1.052 -3.007 1.00 0.00 H new ATOM 0 HA CYS A 12 3.425 1.796 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.848 -0.116 -0.964 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.371 -0.401 -1.783 1.00 0.00 H new ATOM 157 N PRO A 13 5.274 2.784 -3.994 1.00 0.00 N ATOM 158 CA PRO A 13 6.227 3.383 -4.933 1.00 0.00 C ATOM 159 C PRO A 13 7.679 3.411 -4.416 1.00 0.00 C ATOM 160 O PRO A 13 8.589 3.751 -5.176 1.00 0.00 O ATOM 161 CB PRO A 13 5.689 4.798 -5.172 1.00 0.00 C ATOM 162 CG PRO A 13 5.057 5.157 -3.829 1.00 0.00 C ATOM 163 CD PRO A 13 4.465 3.823 -3.375 1.00 0.00 C ATOM 0 HA PRO A 13 6.293 2.790 -5.845 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.485 5.492 -5.442 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.959 4.821 -5.981 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.795 5.535 -3.121 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.292 5.926 -3.933 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.488 3.738 -2.289 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.422 3.737 -3.680 1.00 0.00 H new ATOM 171 N THR A 14 7.921 3.078 -3.142 1.00 0.00 N ATOM 172 CA THR A 14 9.260 3.131 -2.521 1.00 0.00 C ATOM 173 C THR A 14 10.136 1.957 -2.982 1.00 0.00 C ATOM 174 O THR A 14 9.716 0.800 -2.938 1.00 0.00 O ATOM 175 CB THR A 14 9.149 3.192 -0.989 1.00 0.00 C ATOM 176 OG1 THR A 14 8.451 4.361 -0.608 1.00 0.00 O ATOM 177 CG2 THR A 14 10.507 3.255 -0.284 1.00 0.00 C ATOM 0 H THR A 14 7.191 2.761 -2.504 1.00 0.00 H new ATOM 0 HA THR A 14 9.751 4.046 -2.853 1.00 0.00 H new ATOM 0 HB THR A 14 8.635 2.277 -0.694 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.648 4.569 0.329 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.355 3.296 0.795 1.00 0.00 H new ATOM 0 HG22 THR A 14 11.089 2.368 -0.535 1.00 0.00 H new ATOM 0 HG23 THR A 14 11.045 4.146 -0.609 1.00 0.00 H new ATOM 185 N ASP A 15 11.370 2.236 -3.411 1.00 0.00 N ATOM 186 CA ASP A 15 12.256 1.250 -4.060 1.00 0.00 C ATOM 187 C ASP A 15 12.717 0.111 -3.124 1.00 0.00 C ATOM 188 O ASP A 15 12.875 -1.030 -3.562 1.00 0.00 O ATOM 189 CB ASP A 15 13.460 2.000 -4.647 1.00 0.00 C ATOM 190 CG ASP A 15 14.391 1.071 -5.448 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.015 0.659 -6.572 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.512 0.774 -4.968 1.00 0.00 O ATOM 0 H ASP A 15 11.792 3.160 -3.319 1.00 0.00 H new ATOM 0 HA ASP A 15 11.685 0.754 -4.845 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.106 2.802 -5.294 1.00 0.00 H new ATOM 0 HB3 ASP A 15 14.023 2.468 -3.839 1.00 0.00 H new ATOM 197 N GLY A 16 12.891 0.403 -1.829 1.00 0.00 N ATOM 198 CA GLY A 16 13.239 -0.578 -0.787 1.00 0.00 C ATOM 199 C GLY A 16 12.052 -1.379 -0.221 1.00 0.00 C ATOM 200 O GLY A 16 12.252 -2.202 0.679 1.00 0.00 O ATOM 0 H GLY A 16 12.792 1.351 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.967 -1.278 -1.197 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.728 -0.054 0.034 1.00 0.00 H new ATOM 204 N CYS A 17 10.832 -1.134 -0.709 1.00 0.00 N ATOM 205 CA CYS A 17 9.574 -1.696 -0.211 1.00 0.00 C ATOM 206 C CYS A 17 9.054 -2.861 -1.085 1.00 0.00 C ATOM 207 O CYS A 17 9.523 -3.102 -2.202 1.00 0.00 O ATOM 208 CB CYS A 17 8.590 -0.528 -0.089 1.00 0.00 C ATOM 209 SG CYS A 17 7.209 -0.925 1.031 1.00 0.00 S ATOM 0 H CYS A 17 10.689 -0.507 -1.501 1.00 0.00 H new ATOM 0 HA CYS A 17 9.716 -2.160 0.765 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.115 0.353 0.279 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.199 -0.277 -1.075 1.00 0.00 H new ATOM 214 N ASP A 18 8.076 -3.590 -0.551 1.00 0.00 N ATOM 215 CA ASP A 18 7.443 -4.776 -1.159 1.00 0.00 C ATOM 216 C ASP A 18 5.914 -4.831 -0.922 1.00 0.00 C ATOM 217 O ASP A 18 5.251 -5.816 -1.255 1.00 0.00 O ATOM 218 CB ASP A 18 8.161 -6.030 -0.623 1.00 0.00 C ATOM 219 CG ASP A 18 7.807 -7.316 -1.391 1.00 0.00 C ATOM 220 OD1 ASP A 18 7.965 -7.348 -2.638 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.429 -8.326 -0.746 1.00 0.00 O ATOM 0 H ASP A 18 7.679 -3.365 0.361 1.00 0.00 H new ATOM 0 HA ASP A 18 7.553 -4.722 -2.242 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.238 -5.871 -0.673 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.907 -6.163 0.429 1.00 0.00 H new ATOM 226 N TYR A 19 5.339 -3.779 -0.329 1.00 0.00 N ATOM 227 CA TYR A 19 3.938 -3.725 0.099 1.00 0.00 C ATOM 228 C TYR A 19 2.940 -3.572 -1.064 1.00 0.00 C ATOM 229 O TYR A 19 3.177 -2.833 -2.026 1.00 0.00 O ATOM 230 CB TYR A 19 3.797 -2.594 1.126 1.00 0.00 C ATOM 231 CG TYR A 19 2.381 -2.333 1.608 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.877 -3.034 2.721 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.575 -1.379 0.955 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.574 -2.772 3.190 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.277 -1.112 1.425 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.228 -1.804 2.546 1.00 0.00 C ATOM 237 OH TYR A 19 -1.482 -1.535 3.002 1.00 0.00 O ATOM 0 H TYR A 19 5.849 -2.919 -0.128 1.00 0.00 H new ATOM 0 HA TYR A 19 3.680 -4.683 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.420 -2.828 1.989 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.190 -1.676 0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.490 -3.773 3.216 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.955 -0.852 0.092 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.189 -3.312 4.042 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.335 -0.375 0.926 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.800 -0.695 2.609 1.00 0.00 H new ATOM 247 N SER A 20 1.786 -4.236 -0.936 1.00 0.00 N ATOM 248 CA SER A 20 0.625 -4.102 -1.826 1.00 0.00 C ATOM 249 C SER A 20 -0.709 -4.240 -1.076 1.00 0.00 C ATOM 250 O SER A 20 -0.787 -4.877 -0.022 1.00 0.00 O ATOM 251 CB SER A 20 0.690 -5.112 -2.982 1.00 0.00 C ATOM 252 OG SER A 20 0.809 -6.448 -2.518 1.00 0.00 O ATOM 0 H SER A 20 1.628 -4.906 -0.183 1.00 0.00 H new ATOM 0 HA SER A 20 0.668 -3.093 -2.237 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.207 -5.020 -3.594 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.539 -4.874 -3.623 1.00 0.00 H new ATOM 0 HG SER A 20 0.845 -7.058 -3.284 1.00 0.00 H new ATOM 258 N THR A 21 -1.770 -3.629 -1.616 1.00 0.00 N ATOM 259 CA THR A 21 -3.126 -3.618 -1.029 1.00 0.00 C ATOM 260 C THR A 21 -4.203 -3.298 -2.075 1.00 0.00 C ATOM 261 O THR A 21 -3.929 -2.537 -3.005 1.00 0.00 O ATOM 262 CB THR A 21 -3.201 -2.601 0.124 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.504 -2.548 0.660 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.841 -1.172 -0.278 1.00 0.00 C ATOM 0 H THR A 21 -1.714 -3.114 -2.495 1.00 0.00 H new ATOM 0 HA THR A 21 -3.321 -4.620 -0.646 1.00 0.00 H new ATOM 0 HB THR A 21 -2.469 -2.959 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.457 -2.316 1.611 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.919 -0.519 0.591 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.820 -1.148 -0.660 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.527 -0.828 -1.053 1.00 0.00 H new ATOM 272 N PRO A 22 -5.434 -3.835 -1.971 1.00 0.00 N ATOM 273 CA PRO A 22 -6.525 -3.488 -2.882 1.00 0.00 C ATOM 274 C PRO A 22 -7.153 -2.103 -2.616 1.00 0.00 C ATOM 275 O PRO A 22 -7.956 -1.649 -3.434 1.00 0.00 O ATOM 276 CB PRO A 22 -7.539 -4.626 -2.724 1.00 0.00 C ATOM 277 CG PRO A 22 -7.361 -5.049 -1.268 1.00 0.00 C ATOM 278 CD PRO A 22 -5.859 -4.882 -1.047 1.00 0.00 C ATOM 0 HA PRO A 22 -6.158 -3.394 -3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.556 -4.290 -2.925 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.333 -5.447 -3.410 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.941 -4.422 -0.591 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.682 -6.078 -1.104 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.644 -4.603 -0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.329 -5.814 -1.242 1.00 0.00 H new ATOM 286 N ASP A 23 -6.819 -1.417 -1.512 1.00 0.00 N ATOM 287 CA ASP A 23 -7.429 -0.130 -1.127 1.00 0.00 C ATOM 288 C ASP A 23 -6.443 1.055 -1.199 1.00 0.00 C ATOM 289 O ASP A 23 -5.410 1.074 -0.524 1.00 0.00 O ATOM 290 CB ASP A 23 -8.047 -0.239 0.279 1.00 0.00 C ATOM 291 CG ASP A 23 -9.150 0.793 0.554 1.00 0.00 C ATOM 292 OD1 ASP A 23 -9.112 1.909 -0.016 1.00 0.00 O ATOM 293 OD2 ASP A 23 -10.033 0.493 1.389 1.00 0.00 O ATOM 0 H ASP A 23 -6.111 -1.741 -0.853 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.212 0.081 -1.855 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.459 -1.240 0.408 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.259 -0.121 1.022 1.00 0.00 H new ATOM 298 N LYS A 24 -6.808 2.103 -1.947 1.00 0.00 N ATOM 299 CA LYS A 24 -6.095 3.393 -1.997 1.00 0.00 C ATOM 300 C LYS A 24 -5.915 4.043 -0.617 1.00 0.00 C ATOM 301 O LYS A 24 -4.862 4.625 -0.360 1.00 0.00 O ATOM 302 CB LYS A 24 -6.753 4.350 -3.022 1.00 0.00 C ATOM 303 CG LYS A 24 -8.087 5.020 -2.619 1.00 0.00 C ATOM 304 CD LYS A 24 -9.313 4.088 -2.649 1.00 0.00 C ATOM 305 CE LYS A 24 -10.420 4.596 -1.717 1.00 0.00 C ATOM 306 NZ LYS A 24 -11.180 3.463 -1.129 1.00 0.00 N ATOM 0 H LYS A 24 -7.629 2.081 -2.552 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.083 3.180 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.037 5.139 -3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.922 3.792 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.983 5.428 -1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.271 5.861 -3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.695 4.018 -3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.016 3.083 -2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.982 5.198 -0.920 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.098 5.245 -2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.806 3.818 -0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.750 3.006 -1.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.516 2.771 -0.727 1.00 0.00 H new ATOM 320 N TYR A 25 -6.882 3.906 0.300 1.00 0.00 N ATOM 321 CA TYR A 25 -6.770 4.467 1.657 1.00 0.00 C ATOM 322 C TYR A 25 -5.746 3.708 2.512 1.00 0.00 C ATOM 323 O TYR A 25 -4.974 4.322 3.251 1.00 0.00 O ATOM 324 CB TYR A 25 -8.143 4.477 2.349 1.00 0.00 C ATOM 325 CG TYR A 25 -9.243 5.331 1.727 1.00 0.00 C ATOM 326 CD1 TYR A 25 -8.954 6.552 1.078 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.585 4.925 1.873 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.997 7.348 0.564 1.00 0.00 C ATOM 329 CE2 TYR A 25 -11.631 5.725 1.371 1.00 0.00 C ATOM 330 CZ TYR A 25 -11.340 6.939 0.713 1.00 0.00 C ATOM 331 OH TYR A 25 -12.357 7.700 0.223 1.00 0.00 O ATOM 0 H TYR A 25 -7.756 3.409 0.127 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.414 5.492 1.556 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.502 3.449 2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.999 4.812 3.376 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.929 6.877 0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.813 3.995 2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.769 8.273 0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.657 5.409 1.490 1.00 0.00 H new ATOM 0 HH TYR A 25 -13.214 7.264 0.415 1.00 0.00 H new ATOM 341 N LYS A 26 -5.686 2.377 2.369 1.00 0.00 N ATOM 342 CA LYS A 26 -4.719 1.504 3.051 1.00 0.00 C ATOM 343 C LYS A 26 -3.298 1.787 2.551 1.00 0.00 C ATOM 344 O LYS A 26 -2.368 1.857 3.352 1.00 0.00 O ATOM 345 CB LYS A 26 -5.103 0.041 2.834 1.00 0.00 C ATOM 346 CG LYS A 26 -6.335 -0.443 3.626 1.00 0.00 C ATOM 347 CD LYS A 26 -7.483 0.543 3.926 1.00 0.00 C ATOM 348 CE LYS A 26 -8.671 -0.114 4.645 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.496 -0.948 3.731 1.00 0.00 N ATOM 0 H LYS A 26 -6.324 1.864 1.761 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.740 1.710 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.291 -0.114 1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.251 -0.584 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.762 -1.285 3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.978 -0.828 4.581 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.101 1.359 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.830 0.982 2.991 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.300 -0.733 5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.296 0.660 5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.394 -1.188 4.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.690 -0.418 2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.982 -1.822 3.499 1.00 0.00 H new ATOM 363 N LEU A 27 -3.147 2.048 1.248 1.00 0.00 N ATOM 364 CA LEU A 27 -1.877 2.459 0.650 1.00 0.00 C ATOM 365 C LEU A 27 -1.418 3.826 1.171 1.00 0.00 C ATOM 366 O LEU A 27 -0.283 3.937 1.620 1.00 0.00 O ATOM 367 CB LEU A 27 -1.991 2.438 -0.882 1.00 0.00 C ATOM 368 CG LEU A 27 -0.681 2.785 -1.616 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.469 1.841 -1.261 1.00 0.00 C ATOM 370 CD2 LEU A 27 -0.904 2.699 -3.125 1.00 0.00 C ATOM 0 H LEU A 27 -3.911 1.979 0.575 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.108 1.746 0.947 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.320 1.448 -1.197 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.764 3.143 -1.188 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.407 3.793 -1.303 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.364 2.136 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.665 1.893 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.198 0.820 -1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 27 0.022 2.944 -3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.212 1.688 -3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.682 3.404 -3.419 1.00 0.00 H new ATOM 382 N GLN A 28 -2.285 4.844 1.196 1.00 0.00 N ATOM 383 CA GLN A 28 -1.958 6.162 1.770 1.00 0.00 C ATOM 384 C GLN A 28 -1.540 6.061 3.247 1.00 0.00 C ATOM 385 O GLN A 28 -0.541 6.657 3.653 1.00 0.00 O ATOM 386 CB GLN A 28 -3.170 7.097 1.637 1.00 0.00 C ATOM 387 CG GLN A 28 -3.417 7.570 0.196 1.00 0.00 C ATOM 388 CD GLN A 28 -2.427 8.624 -0.311 1.00 0.00 C ATOM 389 OE1 GLN A 28 -1.550 9.113 0.390 1.00 0.00 O ATOM 390 NE2 GLN A 28 -2.529 9.021 -1.563 1.00 0.00 N ATOM 0 H GLN A 28 -3.232 4.782 0.821 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.111 6.565 1.215 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.059 6.582 2.000 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.021 7.967 2.277 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.378 6.706 -0.467 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.426 7.977 0.130 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.252 8.627 -2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -1.885 9.722 -1.930 1.00 0.00 H new ATOM 399 N ALA A 29 -2.249 5.248 4.034 1.00 0.00 N ATOM 400 CA ALA A 29 -1.880 4.938 5.418 1.00 0.00 C ATOM 401 C ALA A 29 -0.523 4.205 5.541 1.00 0.00 C ATOM 402 O ALA A 29 0.174 4.377 6.544 1.00 0.00 O ATOM 403 CB ALA A 29 -3.020 4.135 6.055 1.00 0.00 C ATOM 0 H ALA A 29 -3.103 4.782 3.726 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.739 5.876 5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.763 3.895 7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.936 4.726 6.037 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.173 3.213 5.495 1.00 0.00 H new ATOM 409 N HIS A 30 -0.104 3.442 4.522 1.00 0.00 N ATOM 410 CA HIS A 30 1.224 2.826 4.445 1.00 0.00 C ATOM 411 C HIS A 30 2.317 3.804 3.967 1.00 0.00 C ATOM 412 O HIS A 30 3.437 3.730 4.463 1.00 0.00 O ATOM 413 CB HIS A 30 1.148 1.571 3.561 1.00 0.00 C ATOM 414 CG HIS A 30 2.497 0.953 3.309 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.180 0.106 4.147 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.310 1.211 2.240 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.381 -0.145 3.606 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.525 0.523 2.434 1.00 0.00 N ATOM 0 H HIS A 30 -0.691 3.233 3.714 1.00 0.00 H new ATOM 0 HA HIS A 30 1.523 2.538 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.500 0.835 4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.689 1.831 2.607 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.833 -0.268 5.030 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.064 1.834 1.393 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.130 -0.789 4.043 1.00 0.00 H new ATOM 426 N LEU A 31 2.034 4.761 3.071 1.00 0.00 N ATOM 427 CA LEU A 31 3.033 5.759 2.636 1.00 0.00 C ATOM 428 C LEU A 31 3.589 6.579 3.819 1.00 0.00 C ATOM 429 O LEU A 31 4.778 6.910 3.838 1.00 0.00 O ATOM 430 CB LEU A 31 2.456 6.709 1.570 1.00 0.00 C ATOM 431 CG LEU A 31 1.981 6.084 0.244 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.637 7.188 -0.755 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.010 5.159 -0.403 1.00 0.00 C ATOM 0 H LEU A 31 1.120 4.868 2.630 1.00 0.00 H new ATOM 0 HA LEU A 31 3.856 5.195 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.613 7.240 2.013 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.216 7.455 1.337 1.00 0.00 H new ATOM 0 HG LEU A 31 1.108 5.481 0.494 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.302 6.740 -1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.843 7.813 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.521 7.799 -0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.605 4.757 -1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.920 5.720 -0.617 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.241 4.339 0.277 1.00 0.00 H new ATOM 445 N LYS A 32 2.766 6.816 4.852 1.00 0.00 N ATOM 446 CA LYS A 32 3.168 7.449 6.124 1.00 0.00 C ATOM 447 C LYS A 32 4.316 6.718 6.836 1.00 0.00 C ATOM 448 O LYS A 32 5.103 7.354 7.536 1.00 0.00 O ATOM 449 CB LYS A 32 1.953 7.556 7.061 1.00 0.00 C ATOM 450 CG LYS A 32 0.868 8.501 6.520 1.00 0.00 C ATOM 451 CD LYS A 32 -0.343 8.545 7.463 1.00 0.00 C ATOM 452 CE LYS A 32 -1.489 9.401 6.908 1.00 0.00 C ATOM 453 NZ LYS A 32 -1.160 10.853 6.891 1.00 0.00 N ATOM 0 H LYS A 32 1.777 6.568 4.828 1.00 0.00 H new ATOM 0 HA LYS A 32 3.542 8.441 5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.525 6.565 7.209 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.283 7.910 8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.279 9.504 6.403 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.552 8.169 5.531 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.702 7.530 7.635 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.033 8.942 8.430 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.725 9.074 5.896 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.383 9.241 7.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.966 11.387 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.960 11.175 7.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.324 11.012 6.294 1.00 0.00 H new ATOM 467 N VAL A 33 4.462 5.405 6.625 1.00 0.00 N ATOM 468 CA VAL A 33 5.545 4.580 7.199 1.00 0.00 C ATOM 469 C VAL A 33 6.926 4.934 6.619 1.00 0.00 C ATOM 470 O VAL A 33 7.946 4.700 7.268 1.00 0.00 O ATOM 471 CB VAL A 33 5.205 3.076 7.042 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.926 2.347 5.900 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.492 2.315 8.334 1.00 0.00 C ATOM 0 H VAL A 33 3.821 4.870 6.039 1.00 0.00 H new ATOM 0 HA VAL A 33 5.613 4.804 8.264 1.00 0.00 H new ATOM 0 HB VAL A 33 4.143 3.080 6.796 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.615 1.303 5.881 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.673 2.818 4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.003 2.402 6.056 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.245 1.262 8.198 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.548 2.411 8.586 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.888 2.728 9.142 1.00 0.00 H new ATOM 483 N HIS A 34 6.957 5.525 5.417 1.00 0.00 N ATOM 484 CA HIS A 34 8.173 5.966 4.727 1.00 0.00 C ATOM 485 C HIS A 34 8.474 7.463 4.929 1.00 0.00 C ATOM 486 O HIS A 34 9.646 7.849 4.946 1.00 0.00 O ATOM 487 CB HIS A 34 8.052 5.633 3.232 1.00 0.00 C ATOM 488 CG HIS A 34 7.879 4.161 2.950 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.793 3.170 3.222 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.798 3.564 2.360 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.290 2.000 2.804 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.062 2.179 2.259 1.00 0.00 N ATOM 0 H HIS A 34 6.109 5.714 4.883 1.00 0.00 H new ATOM 0 HA HIS A 34 9.015 5.430 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.203 6.176 2.816 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.943 5.990 2.716 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.701 3.303 3.667 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.900 4.064 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.793 1.048 2.889 1.00 0.00 H new ATOM 500 N THR A 35 7.450 8.310 5.097 1.00 0.00 N ATOM 501 CA THR A 35 7.628 9.762 5.311 1.00 0.00 C ATOM 502 C THR A 35 7.908 10.132 6.773 1.00 0.00 C ATOM 503 O THR A 35 8.632 11.099 7.025 1.00 0.00 O ATOM 504 CB THR A 35 6.430 10.572 4.791 1.00 0.00 C ATOM 505 OG1 THR A 35 5.243 10.178 5.441 1.00 0.00 O ATOM 506 CG2 THR A 35 6.218 10.397 3.286 1.00 0.00 C ATOM 0 H THR A 35 6.474 8.014 5.089 1.00 0.00 H new ATOM 0 HA THR A 35 8.513 10.026 4.731 1.00 0.00 H new ATOM 0 HB THR A 35 6.658 11.617 5.000 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.492 10.706 5.098 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.360 10.989 2.968 1.00 0.00 H new ATOM 0 HG22 THR A 35 7.108 10.731 2.752 1.00 0.00 H new ATOM 0 HG23 THR A 35 6.035 9.346 3.064 1.00 0.00 H new ATOM 514 N ALA A 36 7.401 9.359 7.742 1.00 0.00 N ATOM 515 CA ALA A 36 7.755 9.492 9.157 1.00 0.00 C ATOM 516 C ALA A 36 9.148 8.896 9.457 1.00 0.00 C ATOM 517 O ALA A 36 9.527 7.863 8.895 1.00 0.00 O ATOM 518 CB ALA A 36 6.659 8.847 10.014 1.00 0.00 C ATOM 0 H ALA A 36 6.726 8.616 7.561 1.00 0.00 H new ATOM 0 HA ALA A 36 7.819 10.551 9.408 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.918 8.943 11.068 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.709 9.347 9.826 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.570 7.791 9.757 1.00 0.00 H new ATOM 524 N LEU A 37 9.898 9.538 10.362 1.00 0.00 N ATOM 525 CA LEU A 37 11.283 9.180 10.727 1.00 0.00 C ATOM 526 C LEU A 37 11.470 8.861 12.230 1.00 0.00 C ATOM 527 O LEU A 37 12.592 8.603 12.672 1.00 0.00 O ATOM 528 CB LEU A 37 12.233 10.304 10.257 1.00 0.00 C ATOM 529 CG LEU A 37 12.250 10.572 8.738 1.00 0.00 C ATOM 530 CD1 LEU A 37 13.165 11.760 8.437 1.00 0.00 C ATOM 531 CD2 LEU A 37 12.756 9.374 7.931 1.00 0.00 C ATOM 0 H LEU A 37 9.551 10.346 10.879 1.00 0.00 H new ATOM 0 HA LEU A 37 11.530 8.249 10.216 1.00 0.00 H new ATOM 0 HB2 LEU A 37 11.956 11.226 10.767 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.246 10.056 10.575 1.00 0.00 H new ATOM 0 HG LEU A 37 11.220 10.774 8.445 1.00 0.00 H new ATOM 0 HD11 LEU A 37 13.176 11.948 7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 37 12.796 12.644 8.957 1.00 0.00 H new ATOM 0 HD13 LEU A 37 14.176 11.536 8.776 1.00 0.00 H new ATOM 0 HD21 LEU A 37 12.746 9.620 6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 37 13.774 9.132 8.238 1.00 0.00 H new ATOM 0 HD23 LEU A 37 12.109 8.515 8.110 1.00 0.00 H new ATOM 543 N ASP A 38 10.386 8.873 13.017 1.00 0.00 N ATOM 544 CA ASP A 38 10.354 8.613 14.471 1.00 0.00 C ATOM 545 C ASP A 38 9.076 7.871 14.913 1.00 0.00 C ATOM 546 O ASP A 38 9.196 6.890 15.683 1.00 0.00 O ATOM 547 CB ASP A 38 10.509 9.946 15.233 1.00 0.00 C ATOM 548 CG ASP A 38 10.525 9.768 16.768 1.00 0.00 C ATOM 549 OD1 ASP A 38 11.550 9.290 17.316 1.00 0.00 O ATOM 550 OD2 ASP A 38 9.529 10.140 17.439 1.00 0.00 O ATOM 551 OXT ASP A 38 7.968 8.253 14.472 1.00 0.00 O ATOM 0 H ASP A 38 9.459 9.074 12.643 1.00 0.00 H new ATOM 0 HA ASP A 38 11.188 7.954 14.712 1.00 0.00 H new ATOM 0 HB2 ASP A 38 11.433 10.431 14.920 1.00 0.00 H new ATOM 0 HB3 ASP A 38 9.691 10.612 14.959 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 6.033 0.875 1.335 1.00 0.00 ZN