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+ -103:sc= 0.0538 (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 180: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= -0.0245 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 1.18 (180deg=1) USER MOD Single : A 28 GLN : amide:sc= 0.747 K(o=0.75,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -156:sc= 1.23 (180deg=0.584) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.767 -17.944 -8.115 1.00 0.00 N ATOM 2 CA GLY A 1 -11.673 -16.776 -8.040 1.00 0.00 C ATOM 3 C GLY A 1 -10.912 -15.474 -7.822 1.00 0.00 C ATOM 4 O GLY A 1 -9.724 -15.485 -7.492 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.656 -18.234 -9.108 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.838 -17.689 -7.723 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.169 -18.731 -7.567 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.252 -16.707 -8.961 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.384 -16.921 -7.226 1.00 0.00 H new ATOM 10 N SER A 2 -11.593 -14.339 -8.004 1.00 0.00 N ATOM 11 CA SER A 2 -11.050 -12.982 -7.803 1.00 0.00 C ATOM 12 C SER A 2 -12.135 -12.003 -7.326 1.00 0.00 C ATOM 13 O SER A 2 -13.320 -12.188 -7.613 1.00 0.00 O ATOM 14 CB SER A 2 -10.411 -12.483 -9.106 1.00 0.00 C ATOM 15 OG SER A 2 -9.701 -11.275 -8.879 1.00 0.00 O ATOM 0 H SER A 2 -12.568 -14.333 -8.304 1.00 0.00 H new ATOM 0 HA SER A 2 -10.290 -13.031 -7.023 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.734 -13.241 -9.500 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.183 -12.322 -9.859 1.00 0.00 H new ATOM 0 HG SER A 2 -9.298 -10.970 -9.718 1.00 0.00 H new ATOM 21 N SER A 3 -11.738 -10.946 -6.610 1.00 0.00 N ATOM 22 CA SER A 3 -12.627 -9.988 -5.923 1.00 0.00 C ATOM 23 C SER A 3 -13.216 -8.898 -6.843 1.00 0.00 C ATOM 24 O SER A 3 -13.349 -7.739 -6.443 1.00 0.00 O ATOM 25 CB SER A 3 -11.907 -9.378 -4.708 1.00 0.00 C ATOM 26 OG SER A 3 -11.406 -10.399 -3.854 1.00 0.00 O ATOM 0 H SER A 3 -10.751 -10.721 -6.485 1.00 0.00 H new ATOM 0 HA SER A 3 -13.491 -10.558 -5.582 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.087 -8.745 -5.046 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.595 -8.739 -4.154 1.00 0.00 H new ATOM 0 HG SER A 3 -10.950 -9.991 -3.088 1.00 0.00 H new ATOM 32 N GLY A 4 -13.539 -9.238 -8.095 1.00 0.00 N ATOM 33 CA GLY A 4 -14.044 -8.297 -9.106 1.00 0.00 C ATOM 34 C GLY A 4 -13.051 -7.165 -9.400 1.00 0.00 C ATOM 35 O GLY A 4 -11.842 -7.396 -9.491 1.00 0.00 O ATOM 0 H GLY A 4 -13.456 -10.193 -8.443 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.257 -8.838 -10.028 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.986 -7.870 -8.762 1.00 0.00 H new ATOM 39 N SER A 5 -13.540 -5.925 -9.491 1.00 0.00 N ATOM 40 CA SER A 5 -12.703 -4.719 -9.658 1.00 0.00 C ATOM 41 C SER A 5 -11.697 -4.523 -8.510 1.00 0.00 C ATOM 42 O SER A 5 -10.586 -4.037 -8.734 1.00 0.00 O ATOM 43 CB SER A 5 -13.590 -3.472 -9.758 1.00 0.00 C ATOM 44 OG SER A 5 -14.544 -3.618 -10.804 1.00 0.00 O ATOM 0 H SER A 5 -14.539 -5.721 -9.451 1.00 0.00 H new ATOM 0 HA SER A 5 -12.134 -4.863 -10.577 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.103 -3.307 -8.811 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.972 -2.593 -9.942 1.00 0.00 H new ATOM 0 HG SER A 5 -15.102 -2.814 -10.852 1.00 0.00 H new ATOM 50 N SER A 6 -12.042 -4.964 -7.295 1.00 0.00 N ATOM 51 CA SER A 6 -11.163 -4.951 -6.112 1.00 0.00 C ATOM 52 C SER A 6 -10.136 -6.097 -6.096 1.00 0.00 C ATOM 53 O SER A 6 -9.302 -6.162 -5.194 1.00 0.00 O ATOM 54 CB SER A 6 -11.996 -4.970 -4.824 1.00 0.00 C ATOM 55 OG SER A 6 -12.924 -3.894 -4.806 1.00 0.00 O ATOM 0 H SER A 6 -12.965 -5.351 -7.098 1.00 0.00 H new ATOM 0 HA SER A 6 -10.592 -4.024 -6.169 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.529 -5.917 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.337 -4.902 -3.959 1.00 0.00 H new ATOM 0 HG SER A 6 -13.446 -3.926 -3.977 1.00 0.00 H new ATOM 61 N GLY A 7 -10.158 -6.993 -7.090 1.00 0.00 N ATOM 62 CA GLY A 7 -9.137 -8.027 -7.303 1.00 0.00 C ATOM 63 C GLY A 7 -7.806 -7.493 -7.860 1.00 0.00 C ATOM 64 O GLY A 7 -6.809 -8.216 -7.862 1.00 0.00 O ATOM 0 H GLY A 7 -10.904 -7.020 -7.785 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.945 -8.533 -6.357 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.532 -8.775 -7.990 1.00 0.00 H new ATOM 68 N ILE A 8 -7.770 -6.233 -8.312 1.00 0.00 N ATOM 69 CA ILE A 8 -6.563 -5.544 -8.787 1.00 0.00 C ATOM 70 C ILE A 8 -5.812 -4.942 -7.586 1.00 0.00 C ATOM 71 O ILE A 8 -6.373 -4.153 -6.822 1.00 0.00 O ATOM 72 CB ILE A 8 -6.914 -4.471 -9.848 1.00 0.00 C ATOM 73 CG1 ILE A 8 -7.690 -5.097 -11.035 1.00 0.00 C ATOM 74 CG2 ILE A 8 -5.632 -3.774 -10.348 1.00 0.00 C ATOM 75 CD1 ILE A 8 -8.162 -4.090 -12.092 1.00 0.00 C ATOM 0 H ILE A 8 -8.604 -5.648 -8.359 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.907 -6.263 -9.277 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.558 -3.726 -9.380 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.053 -5.839 -11.517 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.558 -5.628 -10.645 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.893 -3.023 -11.093 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.128 -3.294 -9.509 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.967 -4.513 -10.796 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.695 -4.617 -12.884 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.828 -3.362 -11.629 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.299 -3.576 -12.515 1.00 0.00 H new ATOM 87 N LEU A 9 -4.534 -5.300 -7.432 1.00 0.00 N ATOM 88 CA LEU A 9 -3.657 -4.798 -6.369 1.00 0.00 C ATOM 89 C LEU A 9 -2.995 -3.465 -6.755 1.00 0.00 C ATOM 90 O LEU A 9 -2.521 -3.286 -7.880 1.00 0.00 O ATOM 91 CB LEU A 9 -2.577 -5.851 -6.033 1.00 0.00 C ATOM 92 CG LEU A 9 -2.975 -7.019 -5.110 1.00 0.00 C ATOM 93 CD1 LEU A 9 -3.281 -6.547 -3.689 1.00 0.00 C ATOM 94 CD2 LEU A 9 -4.172 -7.832 -5.603 1.00 0.00 C ATOM 0 H LEU A 9 -4.070 -5.961 -8.056 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.274 -4.616 -5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.217 -6.273 -6.971 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.735 -5.333 -5.573 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.098 -7.666 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.557 -7.403 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.398 -6.066 -3.267 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.106 -5.835 -3.712 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.384 -8.633 -4.895 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.043 -7.182 -5.688 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.943 -8.261 -6.579 1.00 0.00 H new ATOM 106 N LEU A 10 -2.916 -2.556 -5.784 1.00 0.00 N ATOM 107 CA LEU A 10 -2.131 -1.321 -5.815 1.00 0.00 C ATOM 108 C LEU A 10 -0.800 -1.573 -5.086 1.00 0.00 C ATOM 109 O LEU A 10 -0.758 -2.363 -4.139 1.00 0.00 O ATOM 110 CB LEU A 10 -2.918 -0.174 -5.150 1.00 0.00 C ATOM 111 CG LEU A 10 -4.357 0.037 -5.658 1.00 0.00 C ATOM 112 CD1 LEU A 10 -5.015 1.162 -4.856 1.00 0.00 C ATOM 113 CD2 LEU A 10 -4.400 0.409 -7.141 1.00 0.00 C ATOM 0 H LEU A 10 -3.425 -2.667 -4.907 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.929 -1.028 -6.845 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.956 -0.360 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.363 0.753 -5.294 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.890 -0.905 -5.528 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.034 1.315 -5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.036 0.892 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.444 2.082 -4.984 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.436 0.547 -7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.847 1.335 -7.300 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.948 -0.389 -7.730 1.00 0.00 H new ATOM 125 N LYS A 11 0.287 -0.917 -5.510 1.00 0.00 N ATOM 126 CA LYS A 11 1.653 -1.163 -5.010 1.00 0.00 C ATOM 127 C LYS A 11 2.325 0.111 -4.491 1.00 0.00 C ATOM 128 O LYS A 11 2.110 1.199 -5.031 1.00 0.00 O ATOM 129 CB LYS A 11 2.508 -1.823 -6.107 1.00 0.00 C ATOM 130 CG LYS A 11 1.965 -3.199 -6.536 1.00 0.00 C ATOM 131 CD LYS A 11 2.898 -3.940 -7.506 1.00 0.00 C ATOM 132 CE LYS A 11 3.035 -3.214 -8.851 1.00 0.00 C ATOM 133 NZ LYS A 11 3.896 -3.972 -9.797 1.00 0.00 N ATOM 0 H LYS A 11 0.246 -0.188 -6.222 1.00 0.00 H new ATOM 0 HA LYS A 11 1.572 -1.842 -4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.548 -1.166 -6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.530 -1.937 -5.746 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.810 -3.814 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.991 -3.068 -7.007 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.883 -4.045 -7.050 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.516 -4.947 -7.676 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.048 -3.072 -9.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.457 -2.222 -8.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.966 -3.452 -10.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.845 -4.086 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.479 -4.909 -9.971 1.00 0.00 H new ATOM 147 N CYS A 12 3.169 -0.042 -3.471 1.00 0.00 N ATOM 148 CA CYS A 12 3.981 1.030 -2.903 1.00 0.00 C ATOM 149 C CYS A 12 5.096 1.469 -3.894 1.00 0.00 C ATOM 150 O CYS A 12 5.832 0.602 -4.385 1.00 0.00 O ATOM 151 CB CYS A 12 4.528 0.508 -1.574 1.00 0.00 C ATOM 152 SG CYS A 12 5.263 1.865 -0.611 1.00 0.00 S ATOM 0 H CYS A 12 3.309 -0.939 -3.006 1.00 0.00 H new ATOM 0 HA CYS A 12 3.393 1.930 -2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.726 0.041 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.277 -0.262 -1.759 1.00 0.00 H new ATOM 157 N PRO A 13 5.253 2.772 -4.217 1.00 0.00 N ATOM 158 CA PRO A 13 6.266 3.251 -5.170 1.00 0.00 C ATOM 159 C PRO A 13 7.711 3.195 -4.649 1.00 0.00 C ATOM 160 O PRO A 13 8.655 3.276 -5.438 1.00 0.00 O ATOM 161 CB PRO A 13 5.890 4.705 -5.490 1.00 0.00 C ATOM 162 CG PRO A 13 4.431 4.820 -5.067 1.00 0.00 C ATOM 163 CD PRO A 13 4.351 3.862 -3.887 1.00 0.00 C ATOM 0 HA PRO A 13 6.259 2.596 -6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.519 5.408 -4.943 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.015 4.924 -6.551 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.171 5.839 -4.780 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.752 4.532 -5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.650 4.353 -2.961 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.333 3.500 -3.742 1.00 0.00 H new ATOM 171 N THR A 14 7.897 3.106 -3.328 1.00 0.00 N ATOM 172 CA THR A 14 9.217 3.182 -2.670 1.00 0.00 C ATOM 173 C THR A 14 10.095 1.971 -3.024 1.00 0.00 C ATOM 174 O THR A 14 9.674 0.822 -2.891 1.00 0.00 O ATOM 175 CB THR A 14 9.062 3.339 -1.147 1.00 0.00 C ATOM 176 OG1 THR A 14 8.377 4.541 -0.855 1.00 0.00 O ATOM 177 CG2 THR A 14 10.402 3.421 -0.410 1.00 0.00 C ATOM 0 H THR A 14 7.127 2.977 -2.671 1.00 0.00 H new ATOM 0 HA THR A 14 9.726 4.069 -3.047 1.00 0.00 H new ATOM 0 HB THR A 14 8.520 2.454 -0.814 1.00 0.00 H new ATOM 0 HG1 THR A 14 8.280 4.635 0.116 1.00 0.00 H new ATOM 0 HG21 THR A 14 10.223 3.531 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 14 10.973 2.510 -0.591 1.00 0.00 H new ATOM 0 HG23 THR A 14 10.965 4.280 -0.774 1.00 0.00 H new ATOM 185 N ASP A 15 11.336 2.215 -3.460 1.00 0.00 N ATOM 186 CA ASP A 15 12.224 1.183 -4.023 1.00 0.00 C ATOM 187 C ASP A 15 12.675 0.117 -3.000 1.00 0.00 C ATOM 188 O ASP A 15 12.846 -1.052 -3.353 1.00 0.00 O ATOM 189 CB ASP A 15 13.437 1.886 -4.653 1.00 0.00 C ATOM 190 CG ASP A 15 14.373 0.901 -5.374 1.00 0.00 C ATOM 191 OD1 ASP A 15 14.005 0.406 -6.467 1.00 0.00 O ATOM 192 OD2 ASP A 15 15.490 0.641 -4.866 1.00 0.00 O ATOM 0 H ASP A 15 11.759 3.143 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 15 11.658 0.630 -4.773 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.091 2.639 -5.361 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.994 2.411 -3.877 1.00 0.00 H new ATOM 197 N GLY A 16 12.822 0.501 -1.727 1.00 0.00 N ATOM 198 CA GLY A 16 13.147 -0.402 -0.612 1.00 0.00 C ATOM 199 C GLY A 16 11.954 -1.183 -0.031 1.00 0.00 C ATOM 200 O GLY A 16 12.141 -1.971 0.901 1.00 0.00 O ATOM 0 H GLY A 16 12.716 1.472 -1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.898 -1.116 -0.951 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.602 0.183 0.187 1.00 0.00 H new ATOM 204 N CYS A 17 10.739 -0.958 -0.545 1.00 0.00 N ATOM 205 CA CYS A 17 9.483 -1.526 -0.053 1.00 0.00 C ATOM 206 C CYS A 17 9.061 -2.802 -0.816 1.00 0.00 C ATOM 207 O CYS A 17 9.627 -3.168 -1.852 1.00 0.00 O ATOM 208 CB CYS A 17 8.434 -0.412 -0.108 1.00 0.00 C ATOM 209 SG CYS A 17 7.053 -0.748 1.033 1.00 0.00 S ATOM 0 H CYS A 17 10.601 -0.348 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 17 9.602 -1.870 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.898 0.540 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.054 -0.317 -1.125 1.00 0.00 H new ATOM 214 N ASP A 18 8.044 -3.476 -0.283 1.00 0.00 N ATOM 215 CA ASP A 18 7.442 -4.712 -0.815 1.00 0.00 C ATOM 216 C ASP A 18 5.900 -4.741 -0.666 1.00 0.00 C ATOM 217 O ASP A 18 5.251 -5.744 -0.969 1.00 0.00 O ATOM 218 CB ASP A 18 8.115 -5.910 -0.118 1.00 0.00 C ATOM 219 CG ASP A 18 7.794 -7.265 -0.777 1.00 0.00 C ATOM 220 OD1 ASP A 18 8.033 -7.421 -2.000 1.00 0.00 O ATOM 221 OD2 ASP A 18 7.358 -8.201 -0.063 1.00 0.00 O ATOM 0 H ASP A 18 7.589 -3.165 0.575 1.00 0.00 H new ATOM 0 HA ASP A 18 7.619 -4.762 -1.889 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.195 -5.761 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.798 -5.938 0.925 1.00 0.00 H new ATOM 226 N TYR A 19 5.301 -3.647 -0.180 1.00 0.00 N ATOM 227 CA TYR A 19 3.883 -3.575 0.189 1.00 0.00 C ATOM 228 C TYR A 19 2.933 -3.468 -1.019 1.00 0.00 C ATOM 229 O TYR A 19 3.181 -2.722 -1.974 1.00 0.00 O ATOM 230 CB TYR A 19 3.703 -2.405 1.163 1.00 0.00 C ATOM 231 CG TYR A 19 2.275 -2.163 1.616 1.00 0.00 C ATOM 232 CD1 TYR A 19 1.770 -2.835 2.747 1.00 0.00 C ATOM 233 CD2 TYR A 19 1.454 -1.261 0.910 1.00 0.00 C ATOM 234 CE1 TYR A 19 0.450 -2.601 3.177 1.00 0.00 C ATOM 235 CE2 TYR A 19 0.136 -1.025 1.341 1.00 0.00 C ATOM 236 CZ TYR A 19 -0.372 -1.692 2.474 1.00 0.00 C ATOM 237 OH TYR A 19 -1.648 -1.453 2.884 1.00 0.00 O ATOM 0 H TYR A 19 5.799 -2.770 -0.029 1.00 0.00 H new ATOM 0 HA TYR A 19 3.605 -4.513 0.668 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.322 -2.585 2.042 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.077 -1.497 0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.397 -3.531 3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.837 -0.751 0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.066 -3.117 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.490 -0.330 0.801 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.985 -0.643 2.448 1.00 0.00 H new ATOM 247 N SER A 20 1.801 -4.175 -0.937 1.00 0.00 N ATOM 248 CA SER A 20 0.663 -4.069 -1.862 1.00 0.00 C ATOM 249 C SER A 20 -0.683 -4.268 -1.151 1.00 0.00 C ATOM 250 O SER A 20 -0.760 -4.912 -0.099 1.00 0.00 O ATOM 251 CB SER A 20 0.809 -5.051 -3.035 1.00 0.00 C ATOM 252 OG SER A 20 0.833 -6.401 -2.600 1.00 0.00 O ATOM 0 H SER A 20 1.644 -4.862 -0.199 1.00 0.00 H new ATOM 0 HA SER A 20 0.672 -3.054 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.018 -4.909 -3.731 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.726 -4.830 -3.581 1.00 0.00 H new ATOM 0 HG SER A 20 0.925 -6.993 -3.376 1.00 0.00 H new ATOM 258 N THR A 21 -1.754 -3.696 -1.710 1.00 0.00 N ATOM 259 CA THR A 21 -3.117 -3.721 -1.141 1.00 0.00 C ATOM 260 C THR A 21 -4.187 -3.455 -2.209 1.00 0.00 C ATOM 261 O THR A 21 -3.920 -2.713 -3.157 1.00 0.00 O ATOM 262 CB THR A 21 -3.242 -2.682 -0.012 1.00 0.00 C ATOM 263 OG1 THR A 21 -4.552 -2.650 0.509 1.00 0.00 O ATOM 264 CG2 THR A 21 -2.919 -1.252 -0.441 1.00 0.00 C ATOM 0 H THR A 21 -1.702 -3.188 -2.593 1.00 0.00 H new ATOM 0 HA THR A 21 -3.284 -4.721 -0.739 1.00 0.00 H new ATOM 0 HB THR A 21 -2.511 -3.008 0.728 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.522 -2.395 1.455 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.031 -0.582 0.412 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.894 -1.205 -0.807 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.602 -0.947 -1.234 1.00 0.00 H new ATOM 272 N PRO A 22 -5.409 -4.011 -2.097 1.00 0.00 N ATOM 273 CA PRO A 22 -6.517 -3.665 -2.986 1.00 0.00 C ATOM 274 C PRO A 22 -7.156 -2.293 -2.672 1.00 0.00 C ATOM 275 O PRO A 22 -8.001 -1.828 -3.440 1.00 0.00 O ATOM 276 CB PRO A 22 -7.514 -4.815 -2.816 1.00 0.00 C ATOM 277 CG PRO A 22 -7.315 -5.238 -1.362 1.00 0.00 C ATOM 278 CD PRO A 22 -5.813 -5.052 -1.157 1.00 0.00 C ATOM 0 HA PRO A 22 -6.175 -3.553 -4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.538 -4.492 -3.005 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.306 -5.633 -3.505 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -7.896 -4.620 -0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.621 -6.271 -1.196 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.592 -4.759 -0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.275 -5.981 -1.347 1.00 0.00 H new ATOM 286 N ASP A 23 -6.789 -1.641 -1.559 1.00 0.00 N ATOM 287 CA ASP A 23 -7.439 -0.421 -1.055 1.00 0.00 C ATOM 288 C ASP A 23 -6.539 0.829 -1.163 1.00 0.00 C ATOM 289 O ASP A 23 -5.473 0.905 -0.542 1.00 0.00 O ATOM 290 CB ASP A 23 -7.862 -0.662 0.402 1.00 0.00 C ATOM 291 CG ASP A 23 -8.873 0.364 0.935 1.00 0.00 C ATOM 292 OD1 ASP A 23 -8.846 1.534 0.496 1.00 0.00 O ATOM 293 OD2 ASP A 23 -9.658 -0.009 1.839 1.00 0.00 O ATOM 0 H ASP A 23 -6.016 -1.953 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.310 -0.216 -1.678 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.294 -1.659 0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.975 -0.646 1.035 1.00 0.00 H new ATOM 298 N LYS A 24 -6.998 1.860 -1.886 1.00 0.00 N ATOM 299 CA LYS A 24 -6.287 3.144 -2.031 1.00 0.00 C ATOM 300 C LYS A 24 -6.104 3.904 -0.710 1.00 0.00 C ATOM 301 O LYS A 24 -5.154 4.677 -0.581 1.00 0.00 O ATOM 302 CB LYS A 24 -6.983 4.012 -3.099 1.00 0.00 C ATOM 303 CG LYS A 24 -8.367 4.542 -2.671 1.00 0.00 C ATOM 304 CD LYS A 24 -9.058 5.382 -3.756 1.00 0.00 C ATOM 305 CE LYS A 24 -9.474 4.538 -4.967 1.00 0.00 C ATOM 306 NZ LYS A 24 -10.196 5.353 -5.979 1.00 0.00 N ATOM 0 H LYS A 24 -7.882 1.829 -2.393 1.00 0.00 H new ATOM 0 HA LYS A 24 -5.275 2.911 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.340 4.858 -3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.096 3.427 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.007 3.699 -2.412 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.255 5.146 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.939 5.865 -3.333 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.385 6.175 -4.082 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.589 4.092 -5.422 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.111 3.717 -4.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.462 4.751 -6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.053 5.758 -5.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.578 6.121 -6.311 1.00 0.00 H new ATOM 320 N TYR A 25 -6.971 3.695 0.280 1.00 0.00 N ATOM 321 CA TYR A 25 -6.887 4.348 1.592 1.00 0.00 C ATOM 322 C TYR A 25 -5.954 3.592 2.552 1.00 0.00 C ATOM 323 O TYR A 25 -5.242 4.227 3.332 1.00 0.00 O ATOM 324 CB TYR A 25 -8.295 4.539 2.168 1.00 0.00 C ATOM 325 CG TYR A 25 -9.196 5.384 1.282 1.00 0.00 C ATOM 326 CD1 TYR A 25 -9.018 6.781 1.229 1.00 0.00 C ATOM 327 CD2 TYR A 25 -10.185 4.773 0.484 1.00 0.00 C ATOM 328 CE1 TYR A 25 -9.820 7.566 0.377 1.00 0.00 C ATOM 329 CE2 TYR A 25 -10.990 5.555 -0.366 1.00 0.00 C ATOM 330 CZ TYR A 25 -10.809 6.953 -0.426 1.00 0.00 C ATOM 331 OH TYR A 25 -11.585 7.700 -1.259 1.00 0.00 O ATOM 0 H TYR A 25 -7.764 3.059 0.195 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.440 5.334 1.463 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.755 3.562 2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.218 5.008 3.149 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -8.265 7.251 1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.325 3.703 0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.679 8.636 0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.748 5.084 -0.974 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.210 7.115 -1.736 1.00 0.00 H new ATOM 341 N LYS A 26 -5.862 2.258 2.435 1.00 0.00 N ATOM 342 CA LYS A 26 -4.846 1.458 3.146 1.00 0.00 C ATOM 343 C LYS A 26 -3.439 1.752 2.614 1.00 0.00 C ATOM 344 O LYS A 26 -2.500 1.851 3.402 1.00 0.00 O ATOM 345 CB LYS A 26 -5.157 -0.046 3.071 1.00 0.00 C ATOM 346 CG LYS A 26 -6.508 -0.413 3.711 1.00 0.00 C ATOM 347 CD LYS A 26 -6.732 -1.933 3.748 1.00 0.00 C ATOM 348 CE LYS A 26 -8.052 -2.296 4.445 1.00 0.00 C ATOM 349 NZ LYS A 26 -9.236 -2.154 3.556 1.00 0.00 N ATOM 0 H LYS A 26 -6.486 1.703 1.848 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.879 1.750 4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.159 -0.360 2.027 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.362 -0.601 3.569 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.549 -0.015 4.725 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.315 0.059 3.151 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.738 -2.325 2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.902 -2.411 4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.996 -3.323 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.182 -1.658 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.103 -2.144 4.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.164 -1.264 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.270 -2.954 2.893 1.00 0.00 H new ATOM 363 N LEU A 27 -3.301 1.997 1.304 1.00 0.00 N ATOM 364 CA LEU A 27 -2.042 2.443 0.701 1.00 0.00 C ATOM 365 C LEU A 27 -1.620 3.825 1.214 1.00 0.00 C ATOM 366 O LEU A 27 -0.486 3.984 1.650 1.00 0.00 O ATOM 367 CB LEU A 27 -2.161 2.407 -0.832 1.00 0.00 C ATOM 368 CG LEU A 27 -0.865 2.769 -1.584 1.00 0.00 C ATOM 369 CD1 LEU A 27 0.312 1.853 -1.237 1.00 0.00 C ATOM 370 CD2 LEU A 27 -1.104 2.667 -3.088 1.00 0.00 C ATOM 0 H LEU A 27 -4.062 1.891 0.633 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.250 1.756 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.475 1.408 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.948 3.096 -1.139 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.607 3.783 -1.279 1.00 0.00 H new ATOM 0 HD11 LEU A 27 1.192 2.162 -1.800 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.522 1.920 -0.170 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.060 0.824 -1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.188 2.923 -3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.398 1.649 -3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.897 3.357 -3.378 1.00 0.00 H new ATOM 382 N GLN A 28 -2.528 4.807 1.255 1.00 0.00 N ATOM 383 CA GLN A 28 -2.261 6.127 1.855 1.00 0.00 C ATOM 384 C GLN A 28 -1.814 6.024 3.321 1.00 0.00 C ATOM 385 O GLN A 28 -0.827 6.639 3.729 1.00 0.00 O ATOM 386 CB GLN A 28 -3.528 6.986 1.746 1.00 0.00 C ATOM 387 CG GLN A 28 -3.654 7.545 0.329 1.00 0.00 C ATOM 388 CD GLN A 28 -5.004 8.211 0.087 1.00 0.00 C ATOM 389 OE1 GLN A 28 -5.209 9.394 0.335 1.00 0.00 O ATOM 390 NE2 GLN A 28 -5.978 7.468 -0.389 1.00 0.00 N ATOM 0 H GLN A 28 -3.470 4.713 0.874 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.439 6.589 1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.406 6.388 1.990 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.488 7.803 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.858 8.269 0.154 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.515 6.738 -0.391 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -5.813 6.483 -0.597 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.899 7.876 -0.550 1.00 0.00 H new ATOM 399 N ALA A 29 -2.498 5.176 4.088 1.00 0.00 N ATOM 400 CA ALA A 29 -2.150 4.847 5.473 1.00 0.00 C ATOM 401 C ALA A 29 -0.802 4.101 5.631 1.00 0.00 C ATOM 402 O ALA A 29 -0.228 4.131 6.720 1.00 0.00 O ATOM 403 CB ALA A 29 -3.312 4.062 6.094 1.00 0.00 C ATOM 0 H ALA A 29 -3.329 4.686 3.757 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.998 5.785 6.007 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.070 3.809 7.126 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.215 4.672 6.073 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.478 3.147 5.525 1.00 0.00 H new ATOM 409 N HIS A 30 -0.266 3.478 4.574 1.00 0.00 N ATOM 410 CA HIS A 30 1.079 2.885 4.543 1.00 0.00 C ATOM 411 C HIS A 30 2.153 3.873 4.053 1.00 0.00 C ATOM 412 O HIS A 30 3.249 3.890 4.603 1.00 0.00 O ATOM 413 CB HIS A 30 1.043 1.616 3.671 1.00 0.00 C ATOM 414 CG HIS A 30 2.418 1.067 3.378 1.00 0.00 C ATOM 415 ND1 HIS A 30 3.177 0.283 4.212 1.00 0.00 N ATOM 416 CD2 HIS A 30 3.182 1.353 2.281 1.00 0.00 C ATOM 417 CE1 HIS A 30 4.376 0.100 3.640 1.00 0.00 C ATOM 418 NE2 HIS A 30 4.445 0.749 2.452 1.00 0.00 N ATOM 0 H HIS A 30 -0.768 3.369 3.693 1.00 0.00 H new ATOM 0 HA HIS A 30 1.363 2.624 5.562 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.452 0.851 4.175 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.539 1.841 2.731 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.880 -0.095 5.112 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.872 1.941 1.430 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.177 -0.485 4.067 1.00 0.00 H new ATOM 426 N LEU A 31 1.880 4.729 3.061 1.00 0.00 N ATOM 427 CA LEU A 31 2.884 5.639 2.478 1.00 0.00 C ATOM 428 C LEU A 31 3.505 6.603 3.509 1.00 0.00 C ATOM 429 O LEU A 31 4.677 6.966 3.383 1.00 0.00 O ATOM 430 CB LEU A 31 2.248 6.420 1.313 1.00 0.00 C ATOM 431 CG LEU A 31 1.974 5.585 0.048 1.00 0.00 C ATOM 432 CD1 LEU A 31 1.087 6.368 -0.919 1.00 0.00 C ATOM 433 CD2 LEU A 31 3.256 5.213 -0.691 1.00 0.00 C ATOM 0 H LEU A 31 0.956 4.813 2.636 1.00 0.00 H new ATOM 0 HA LEU A 31 3.707 5.025 2.112 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.308 6.854 1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.904 7.249 1.049 1.00 0.00 H new ATOM 0 HG LEU A 31 1.481 4.672 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.900 5.767 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.139 6.603 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.588 7.293 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.009 4.625 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.778 6.121 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.898 4.627 -0.033 1.00 0.00 H new ATOM 445 N LYS A 32 2.767 6.947 4.575 1.00 0.00 N ATOM 446 CA LYS A 32 3.251 7.753 5.716 1.00 0.00 C ATOM 447 C LYS A 32 4.405 7.106 6.503 1.00 0.00 C ATOM 448 O LYS A 32 5.120 7.792 7.228 1.00 0.00 O ATOM 449 CB LYS A 32 2.060 8.089 6.631 1.00 0.00 C ATOM 450 CG LYS A 32 1.691 6.966 7.617 1.00 0.00 C ATOM 451 CD LYS A 32 0.337 7.236 8.287 1.00 0.00 C ATOM 452 CE LYS A 32 0.099 6.404 9.559 1.00 0.00 C ATOM 453 NZ LYS A 32 0.306 4.946 9.353 1.00 0.00 N ATOM 0 H LYS A 32 1.791 6.667 4.674 1.00 0.00 H new ATOM 0 HA LYS A 32 3.681 8.667 5.307 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.292 8.992 7.195 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.192 8.315 6.012 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.655 6.013 7.089 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.465 6.879 8.379 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.271 8.295 8.538 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.460 7.027 7.573 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.770 6.752 10.344 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.918 6.574 9.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.234 4.415 10.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.020 4.680 8.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.317 4.722 9.448 1.00 0.00 H new ATOM 467 N VAL A 33 4.590 5.789 6.370 1.00 0.00 N ATOM 468 CA VAL A 33 5.610 5.003 7.090 1.00 0.00 C ATOM 469 C VAL A 33 7.039 5.305 6.605 1.00 0.00 C ATOM 470 O VAL A 33 7.998 5.142 7.359 1.00 0.00 O ATOM 471 CB VAL A 33 5.257 3.498 6.998 1.00 0.00 C ATOM 472 CG1 VAL A 33 5.914 2.750 5.828 1.00 0.00 C ATOM 473 CG2 VAL A 33 5.567 2.739 8.284 1.00 0.00 C ATOM 0 H VAL A 33 4.022 5.220 5.743 1.00 0.00 H new ATOM 0 HA VAL A 33 5.599 5.298 8.139 1.00 0.00 H new ATOM 0 HB VAL A 33 4.182 3.514 6.821 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.607 1.704 5.847 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.603 3.202 4.886 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.998 2.812 5.920 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.299 1.690 8.161 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.631 2.818 8.506 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.992 3.166 9.106 1.00 0.00 H new ATOM 483 N HIS A 34 7.186 5.777 5.361 1.00 0.00 N ATOM 484 CA HIS A 34 8.479 5.978 4.694 1.00 0.00 C ATOM 485 C HIS A 34 9.147 7.337 4.979 1.00 0.00 C ATOM 486 O HIS A 34 10.321 7.517 4.649 1.00 0.00 O ATOM 487 CB HIS A 34 8.301 5.720 3.189 1.00 0.00 C ATOM 488 CG HIS A 34 7.998 4.276 2.872 1.00 0.00 C ATOM 489 ND1 HIS A 34 8.828 3.210 3.130 1.00 0.00 N ATOM 490 CD2 HIS A 34 6.867 3.774 2.280 1.00 0.00 C ATOM 491 CE1 HIS A 34 8.227 2.089 2.711 1.00 0.00 C ATOM 492 NE2 HIS A 34 7.016 2.373 2.173 1.00 0.00 N ATOM 0 H HIS A 34 6.391 6.036 4.776 1.00 0.00 H new ATOM 0 HA HIS A 34 9.180 5.259 5.117 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.493 6.347 2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.208 6.019 2.664 1.00 0.00 H new ATOM 0 HD1 HIS A 34 9.748 3.264 3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.013 4.349 1.953 1.00 0.00 H new ATOM 0 HE1 HIS A 34 8.648 1.098 2.791 1.00 0.00 H new ATOM 500 N THR A 35 8.447 8.283 5.617 1.00 0.00 N ATOM 501 CA THR A 35 9.007 9.584 6.046 1.00 0.00 C ATOM 502 C THR A 35 9.589 9.563 7.469 1.00 0.00 C ATOM 503 O THR A 35 10.242 10.526 7.882 1.00 0.00 O ATOM 504 CB THR A 35 7.976 10.718 5.911 1.00 0.00 C ATOM 505 OG1 THR A 35 6.831 10.437 6.687 1.00 0.00 O ATOM 506 CG2 THR A 35 7.522 10.915 4.462 1.00 0.00 C ATOM 0 H THR A 35 7.462 8.171 5.856 1.00 0.00 H new ATOM 0 HA THR A 35 9.837 9.777 5.367 1.00 0.00 H new ATOM 0 HB THR A 35 8.468 11.626 6.258 1.00 0.00 H new ATOM 0 HG1 THR A 35 6.185 11.167 6.593 1.00 0.00 H new ATOM 0 HG21 THR A 35 6.795 11.726 4.416 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.383 11.164 3.842 1.00 0.00 H new ATOM 0 HG23 THR A 35 7.065 9.996 4.096 1.00 0.00 H new ATOM 514 N ALA A 36 9.394 8.473 8.220 1.00 0.00 N ATOM 515 CA ALA A 36 9.949 8.276 9.561 1.00 0.00 C ATOM 516 C ALA A 36 11.468 7.986 9.542 1.00 0.00 C ATOM 517 O ALA A 36 12.002 7.438 8.571 1.00 0.00 O ATOM 518 CB ALA A 36 9.163 7.157 10.256 1.00 0.00 C ATOM 0 H ALA A 36 8.831 7.684 7.902 1.00 0.00 H new ATOM 0 HA ALA A 36 9.841 9.203 10.124 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.564 6.998 11.257 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.113 7.440 10.327 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.252 6.237 9.679 1.00 0.00 H new ATOM 524 N LEU A 37 12.163 8.331 10.633 1.00 0.00 N ATOM 525 CA LEU A 37 13.617 8.155 10.780 1.00 0.00 C ATOM 526 C LEU A 37 14.026 6.693 11.071 1.00 0.00 C ATOM 527 O LEU A 37 15.104 6.259 10.658 1.00 0.00 O ATOM 528 CB LEU A 37 14.098 9.120 11.882 1.00 0.00 C ATOM 529 CG LEU A 37 15.621 9.153 12.121 1.00 0.00 C ATOM 530 CD1 LEU A 37 16.404 9.605 10.885 1.00 0.00 C ATOM 531 CD2 LEU A 37 15.939 10.122 13.261 1.00 0.00 C ATOM 0 H LEU A 37 11.725 8.748 11.454 1.00 0.00 H new ATOM 0 HA LEU A 37 14.102 8.391 9.833 1.00 0.00 H new ATOM 0 HB2 LEU A 37 13.766 10.127 11.628 1.00 0.00 H new ATOM 0 HB3 LEU A 37 13.607 8.849 12.817 1.00 0.00 H new ATOM 0 HG LEU A 37 15.922 8.134 12.364 1.00 0.00 H new ATOM 0 HD11 LEU A 37 17.470 9.609 11.111 1.00 0.00 H new ATOM 0 HD12 LEU A 37 16.211 8.919 10.061 1.00 0.00 H new ATOM 0 HD13 LEU A 37 16.089 10.609 10.602 1.00 0.00 H new ATOM 0 HD21 LEU A 37 17.016 10.145 13.429 1.00 0.00 H new ATOM 0 HD22 LEU A 37 15.592 11.121 12.997 1.00 0.00 H new ATOM 0 HD23 LEU A 37 15.436 9.792 14.170 1.00 0.00 H new ATOM 543 N ASP A 38 13.169 5.934 11.764 1.00 0.00 N ATOM 544 CA ASP A 38 13.375 4.530 12.171 1.00 0.00 C ATOM 545 C ASP A 38 12.061 3.720 12.196 1.00 0.00 C ATOM 546 O ASP A 38 11.046 4.225 12.733 1.00 0.00 O ATOM 547 CB ASP A 38 14.069 4.493 13.547 1.00 0.00 C ATOM 548 CG ASP A 38 14.358 3.058 14.041 1.00 0.00 C ATOM 549 OD1 ASP A 38 15.292 2.406 13.507 1.00 0.00 O ATOM 550 OD2 ASP A 38 13.683 2.588 14.990 1.00 0.00 O ATOM 551 OXT ASP A 38 12.049 2.590 11.657 1.00 0.00 O ATOM 0 H ASP A 38 12.267 6.296 12.074 1.00 0.00 H new ATOM 0 HA ASP A 38 14.012 4.056 11.425 1.00 0.00 H new ATOM 0 HB2 ASP A 38 15.006 5.047 13.490 1.00 0.00 H new ATOM 0 HB3 ASP A 38 13.441 5.003 14.278 1.00 0.00 H new TER 556 ASP A 38 HETATM 557 ZN ZN A 101 5.921 1.084 1.302 1.00 0.00 ZN