USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 264 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HE2:sc= -8.86! C(o=-8.9!,f=-7.5!) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.146) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 147:sc= -0.0171 (180deg=-1.1) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 147:sc= -0.381 (180deg=-1.86!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot -52:sc= 0.703 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.276 -18.322 -21.105 1.00 0.00 N ATOM 2 CA GLY A 1 -1.080 -18.455 -19.904 1.00 0.00 C ATOM 3 C GLY A 1 -1.016 -17.221 -19.025 1.00 0.00 C ATOM 4 O GLY A 1 -0.591 -17.293 -17.872 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.353 -19.190 -21.672 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.616 -17.513 -21.663 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.718 -18.167 -20.842 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.116 -18.645 -20.183 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.739 -19.320 -19.336 1.00 0.00 H new ATOM 8 N SER A 2 -1.440 -16.086 -19.571 1.00 0.00 N ATOM 9 CA SER A 2 -1.424 -14.829 -18.830 1.00 0.00 C ATOM 10 C SER A 2 -2.674 -14.692 -17.967 1.00 0.00 C ATOM 11 O SER A 2 -2.586 -14.522 -16.751 1.00 0.00 O ATOM 12 CB SER A 2 -1.324 -13.646 -19.795 1.00 0.00 C ATOM 13 OG SER A 2 -0.932 -12.466 -19.115 1.00 0.00 O ATOM 0 H SER A 2 -1.799 -16.010 -20.523 1.00 0.00 H new ATOM 0 HA SER A 2 -0.551 -14.831 -18.177 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.604 -13.873 -20.581 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.286 -13.487 -20.281 1.00 0.00 H new ATOM 0 HG SER A 2 -0.873 -11.725 -19.753 1.00 0.00 H new ATOM 19 N SER A 3 -3.838 -14.768 -18.605 1.00 0.00 N ATOM 20 CA SER A 3 -5.107 -14.648 -17.897 1.00 0.00 C ATOM 21 C SER A 3 -5.064 -13.499 -16.895 1.00 0.00 C ATOM 22 O SER A 3 -5.500 -13.639 -15.753 1.00 0.00 O ATOM 23 CB SER A 3 -5.438 -15.957 -17.176 1.00 0.00 C ATOM 24 OG SER A 3 -5.839 -16.958 -18.095 1.00 0.00 O ATOM 0 H SER A 3 -3.928 -14.912 -19.611 1.00 0.00 H new ATOM 0 HA SER A 3 -5.886 -14.438 -18.630 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.566 -16.299 -16.618 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.233 -15.785 -16.451 1.00 0.00 H new ATOM 0 HG SER A 3 -6.043 -17.785 -17.610 1.00 0.00 H new ATOM 30 N GLY A 4 -4.534 -12.360 -17.332 1.00 0.00 N ATOM 31 CA GLY A 4 -4.443 -11.202 -16.461 1.00 0.00 C ATOM 32 C GLY A 4 -5.772 -10.492 -16.301 1.00 0.00 C ATOM 33 O GLY A 4 -5.859 -9.276 -16.474 1.00 0.00 O ATOM 0 H GLY A 4 -4.166 -12.219 -18.273 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.082 -11.515 -15.482 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.708 -10.505 -16.864 1.00 0.00 H new ATOM 37 N SER A 5 -6.812 -11.251 -15.970 1.00 0.00 N ATOM 38 CA SER A 5 -8.144 -10.687 -15.792 1.00 0.00 C ATOM 39 C SER A 5 -8.679 -10.987 -14.395 1.00 0.00 C ATOM 40 O SER A 5 -9.243 -10.116 -13.734 1.00 0.00 O ATOM 41 CB SER A 5 -9.102 -11.244 -16.847 1.00 0.00 C ATOM 42 OG SER A 5 -9.040 -10.487 -18.043 1.00 0.00 O ATOM 0 H SER A 5 -6.757 -12.258 -15.820 1.00 0.00 H new ATOM 0 HA SER A 5 -8.072 -9.606 -15.911 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.851 -12.284 -17.058 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.121 -11.234 -16.459 1.00 0.00 H new ATOM 0 HG SER A 5 -9.660 -10.864 -18.701 1.00 0.00 H new ATOM 48 N SER A 6 -8.496 -12.227 -13.952 1.00 0.00 N ATOM 49 CA SER A 6 -8.963 -12.645 -12.635 1.00 0.00 C ATOM 50 C SER A 6 -8.414 -11.726 -11.548 1.00 0.00 C ATOM 51 O SER A 6 -7.241 -11.353 -11.568 1.00 0.00 O ATOM 52 CB SER A 6 -8.544 -14.090 -12.357 1.00 0.00 C ATOM 53 OG SER A 6 -7.136 -14.235 -12.423 1.00 0.00 O ATOM 0 H SER A 6 -8.028 -12.959 -14.486 1.00 0.00 H new ATOM 0 HA SER A 6 -10.051 -12.582 -12.625 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.898 -14.391 -11.371 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.015 -14.754 -13.081 1.00 0.00 H new ATOM 0 HG SER A 6 -6.894 -15.167 -12.240 1.00 0.00 H new ATOM 59 N GLY A 7 -9.271 -11.365 -10.598 1.00 0.00 N ATOM 60 CA GLY A 7 -8.855 -10.493 -9.515 1.00 0.00 C ATOM 61 C GLY A 7 -9.929 -9.497 -9.127 1.00 0.00 C ATOM 62 O GLY A 7 -10.332 -8.661 -9.936 1.00 0.00 O ATOM 0 H GLY A 7 -10.246 -11.661 -10.559 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.593 -11.097 -8.646 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.955 -9.955 -9.812 1.00 0.00 H new ATOM 66 N LYS A 8 -10.396 -9.585 -7.886 1.00 0.00 N ATOM 67 CA LYS A 8 -11.431 -8.685 -7.392 1.00 0.00 C ATOM 68 C LYS A 8 -10.949 -7.929 -6.158 1.00 0.00 C ATOM 69 O LYS A 8 -11.184 -6.727 -6.022 1.00 0.00 O ATOM 70 CB LYS A 8 -12.702 -9.470 -7.059 1.00 0.00 C ATOM 71 CG LYS A 8 -13.270 -10.237 -8.240 1.00 0.00 C ATOM 72 CD LYS A 8 -14.440 -11.113 -7.824 1.00 0.00 C ATOM 73 CE LYS A 8 -13.973 -12.487 -7.368 1.00 0.00 C ATOM 74 NZ LYS A 8 -15.102 -13.454 -7.275 1.00 0.00 N ATOM 0 H LYS A 8 -10.074 -10.271 -7.204 1.00 0.00 H new ATOM 0 HA LYS A 8 -11.654 -7.961 -8.176 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.486 -10.170 -6.252 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.459 -8.779 -6.687 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.594 -9.536 -9.009 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.490 -10.856 -8.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.990 -10.628 -7.017 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.130 -11.221 -8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.226 -12.867 -8.065 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.487 -12.401 -6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.743 -14.378 -6.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.803 -13.105 -6.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.550 -13.555 -8.208 1.00 0.00 H new ATOM 88 N THR A 9 -10.274 -8.639 -5.260 1.00 0.00 N ATOM 89 CA THR A 9 -9.759 -8.035 -4.038 1.00 0.00 C ATOM 90 C THR A 9 -8.478 -7.253 -4.308 1.00 0.00 C ATOM 91 O THR A 9 -7.493 -7.806 -4.797 1.00 0.00 O ATOM 92 CB THR A 9 -9.479 -9.099 -2.959 1.00 0.00 C ATOM 93 OG1 THR A 9 -10.670 -9.847 -2.689 1.00 0.00 O ATOM 94 CG2 THR A 9 -8.979 -8.451 -1.677 1.00 0.00 C ATOM 0 H THR A 9 -10.071 -9.634 -5.356 1.00 0.00 H new ATOM 0 HA THR A 9 -10.528 -7.353 -3.675 1.00 0.00 H new ATOM 0 HB THR A 9 -8.706 -9.770 -3.333 1.00 0.00 H new ATOM 0 HG1 THR A 9 -10.484 -10.522 -2.004 1.00 0.00 H new ATOM 0 HG21 THR A 9 -8.788 -9.222 -0.930 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.057 -7.906 -1.880 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.733 -7.760 -1.301 1.00 0.00 H new ATOM 102 N HIS A 10 -8.499 -5.963 -3.985 1.00 0.00 N ATOM 103 CA HIS A 10 -7.338 -5.105 -4.192 1.00 0.00 C ATOM 104 C HIS A 10 -6.095 -5.706 -3.541 1.00 0.00 C ATOM 105 O HIS A 10 -5.939 -5.664 -2.320 1.00 0.00 O ATOM 106 CB HIS A 10 -7.601 -3.710 -3.624 1.00 0.00 C ATOM 107 CG HIS A 10 -9.014 -3.248 -3.802 1.00 0.00 C ATOM 108 ND1 HIS A 10 -9.469 -2.642 -4.953 1.00 0.00 N ATOM 109 CD2 HIS A 10 -10.077 -3.308 -2.965 1.00 0.00 C ATOM 110 CE1 HIS A 10 -10.750 -2.347 -4.817 1.00 0.00 C ATOM 111 NE2 HIS A 10 -11.143 -2.742 -3.619 1.00 0.00 N ATOM 0 H HIS A 10 -9.306 -5.490 -3.579 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.162 -5.025 -5.265 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -7.358 -3.707 -2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.931 -2.998 -4.106 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -8.905 -2.451 -5.781 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -10.085 -3.724 -1.968 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -11.370 -1.865 -5.559 1.00 0.00 H new ATOM 119 N LEU A 11 -5.215 -6.266 -4.364 1.00 0.00 N ATOM 120 CA LEU A 11 -3.986 -6.876 -3.869 1.00 0.00 C ATOM 121 C LEU A 11 -2.783 -5.981 -4.147 1.00 0.00 C ATOM 122 O LEU A 11 -2.728 -5.296 -5.169 1.00 0.00 O ATOM 123 CB LEU A 11 -3.777 -8.247 -4.516 1.00 0.00 C ATOM 124 CG LEU A 11 -2.359 -8.814 -4.443 1.00 0.00 C ATOM 125 CD1 LEU A 11 -2.002 -9.176 -3.010 1.00 0.00 C ATOM 126 CD2 LEU A 11 -2.224 -10.028 -5.351 1.00 0.00 C ATOM 0 H LEU A 11 -5.330 -6.310 -5.377 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.081 -7.001 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.456 -8.957 -4.043 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.066 -8.180 -5.565 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.663 -8.048 -4.786 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.989 -9.578 -2.978 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.059 -8.285 -2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.702 -9.925 -2.639 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.209 -10.419 -5.287 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.930 -10.797 -5.037 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.437 -9.738 -6.380 1.00 0.00 H new ATOM 138 N CYS A 12 -1.818 -5.994 -3.233 1.00 0.00 N ATOM 139 CA CYS A 12 -0.614 -5.185 -3.380 1.00 0.00 C ATOM 140 C CYS A 12 0.566 -6.043 -3.825 1.00 0.00 C ATOM 141 O CYS A 12 1.139 -6.790 -3.031 1.00 0.00 O ATOM 142 CB CYS A 12 -0.281 -4.484 -2.061 1.00 0.00 C ATOM 143 SG CYS A 12 0.868 -3.082 -2.234 1.00 0.00 S ATOM 0 H CYS A 12 -1.847 -6.556 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.803 -4.433 -4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.206 -4.128 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.151 -5.212 -1.374 1.00 0.00 H new ATOM 148 N ASP A 13 0.925 -5.931 -5.099 1.00 0.00 N ATOM 149 CA ASP A 13 2.038 -6.695 -5.650 1.00 0.00 C ATOM 150 C ASP A 13 3.364 -6.226 -5.060 1.00 0.00 C ATOM 151 O ASP A 13 4.373 -6.926 -5.141 1.00 0.00 O ATOM 152 CB ASP A 13 2.069 -6.565 -7.174 1.00 0.00 C ATOM 153 CG ASP A 13 0.685 -6.633 -7.789 1.00 0.00 C ATOM 154 OD1 ASP A 13 0.089 -7.730 -7.788 1.00 0.00 O ATOM 155 OD2 ASP A 13 0.199 -5.589 -8.271 1.00 0.00 O ATOM 0 H ASP A 13 0.461 -5.318 -5.770 1.00 0.00 H new ATOM 0 HA ASP A 13 1.894 -7.743 -5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.538 -5.619 -7.446 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.688 -7.359 -7.591 1.00 0.00 H new ATOM 160 N MET A 14 3.355 -5.036 -4.468 1.00 0.00 N ATOM 161 CA MET A 14 4.557 -4.474 -3.864 1.00 0.00 C ATOM 162 C MET A 14 5.015 -5.317 -2.678 1.00 0.00 C ATOM 163 O MET A 14 6.187 -5.684 -2.580 1.00 0.00 O ATOM 164 CB MET A 14 4.302 -3.035 -3.413 1.00 0.00 C ATOM 165 CG MET A 14 4.149 -2.055 -4.565 1.00 0.00 C ATOM 166 SD MET A 14 2.516 -2.125 -5.324 1.00 0.00 S ATOM 167 CE MET A 14 2.122 -0.382 -5.443 1.00 0.00 C ATOM 0 H MET A 14 2.529 -4.443 -4.394 1.00 0.00 H new ATOM 0 HA MET A 14 5.346 -4.477 -4.616 1.00 0.00 H new ATOM 0 HB2 MET A 14 3.400 -3.009 -2.802 1.00 0.00 H new ATOM 0 HB3 MET A 14 5.126 -2.711 -2.778 1.00 0.00 H new ATOM 0 HG2 MET A 14 4.334 -1.044 -4.203 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.906 -2.267 -5.320 1.00 0.00 H new ATOM 0 HE1 MET A 14 1.137 -0.262 -5.895 1.00 0.00 H new ATOM 0 HE2 MET A 14 2.121 0.060 -4.446 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.868 0.118 -6.060 1.00 0.00 H new ATOM 177 N CYS A 15 4.085 -5.621 -1.779 1.00 0.00 N ATOM 178 CA CYS A 15 4.393 -6.420 -0.599 1.00 0.00 C ATOM 179 C CYS A 15 3.598 -7.723 -0.602 1.00 0.00 C ATOM 180 O CYS A 15 4.111 -8.776 -0.227 1.00 0.00 O ATOM 181 CB CYS A 15 4.089 -5.627 0.673 1.00 0.00 C ATOM 182 SG CYS A 15 2.354 -5.093 0.820 1.00 0.00 S ATOM 0 H CYS A 15 3.111 -5.326 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 15 5.455 -6.663 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.344 -6.238 1.539 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.732 -4.748 0.702 1.00 0.00 H new ATOM 187 N GLY A 16 2.341 -7.642 -1.028 1.00 0.00 N ATOM 188 CA GLY A 16 1.495 -8.820 -1.072 1.00 0.00 C ATOM 189 C GLY A 16 0.364 -8.760 -0.064 1.00 0.00 C ATOM 190 O GLY A 16 -0.014 -9.777 0.518 1.00 0.00 O ATOM 0 H GLY A 16 1.894 -6.781 -1.343 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.079 -8.928 -2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.101 -9.706 -0.881 1.00 0.00 H new ATOM 194 N LYS A 17 -0.176 -7.564 0.147 1.00 0.00 N ATOM 195 CA LYS A 17 -1.269 -7.374 1.092 1.00 0.00 C ATOM 196 C LYS A 17 -2.610 -7.308 0.367 1.00 0.00 C ATOM 197 O LYS A 17 -2.713 -6.735 -0.718 1.00 0.00 O ATOM 198 CB LYS A 17 -1.052 -6.094 1.903 1.00 0.00 C ATOM 199 CG LYS A 17 -0.106 -6.272 3.078 1.00 0.00 C ATOM 200 CD LYS A 17 -0.361 -5.237 4.161 1.00 0.00 C ATOM 201 CE LYS A 17 0.114 -5.725 5.521 1.00 0.00 C ATOM 202 NZ LYS A 17 1.600 -5.716 5.625 1.00 0.00 N ATOM 0 H LYS A 17 0.126 -6.712 -0.324 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.284 -8.228 1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.659 -5.319 1.245 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.015 -5.740 2.273 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.225 -7.272 3.494 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.925 -6.192 2.732 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.151 -4.309 3.907 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.426 -5.011 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.309 -5.093 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.256 -6.736 5.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.884 -6.055 6.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.003 -6.339 4.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.952 -4.747 5.485 1.00 0.00 H new ATOM 216 N LYS A 18 -3.635 -7.896 0.974 1.00 0.00 N ATOM 217 CA LYS A 18 -4.970 -7.902 0.389 1.00 0.00 C ATOM 218 C LYS A 18 -5.889 -6.927 1.119 1.00 0.00 C ATOM 219 O LYS A 18 -5.949 -6.918 2.349 1.00 0.00 O ATOM 220 CB LYS A 18 -5.564 -9.311 0.436 1.00 0.00 C ATOM 221 CG LYS A 18 -5.281 -10.133 -0.810 1.00 0.00 C ATOM 222 CD LYS A 18 -5.476 -11.618 -0.555 1.00 0.00 C ATOM 223 CE LYS A 18 -5.779 -12.369 -1.842 1.00 0.00 C ATOM 224 NZ LYS A 18 -7.160 -12.099 -2.330 1.00 0.00 N ATOM 0 H LYS A 18 -3.566 -8.375 1.872 1.00 0.00 H new ATOM 0 HA LYS A 18 -4.885 -7.585 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.166 -9.835 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.643 -9.237 0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.940 -9.812 -1.616 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.259 -9.951 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.578 -12.030 -0.095 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.292 -11.763 0.153 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.060 -12.080 -2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.655 -13.439 -1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.489 -12.902 -2.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.796 -11.969 -1.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.160 -11.237 -2.911 1.00 0.00 H new ATOM 238 N PHE A 19 -6.604 -6.109 0.354 1.00 0.00 N ATOM 239 CA PHE A 19 -7.520 -5.131 0.929 1.00 0.00 C ATOM 240 C PHE A 19 -8.933 -5.324 0.385 1.00 0.00 C ATOM 241 O PHE A 19 -9.124 -5.882 -0.696 1.00 0.00 O ATOM 242 CB PHE A 19 -7.036 -3.710 0.630 1.00 0.00 C ATOM 243 CG PHE A 19 -5.665 -3.419 1.169 1.00 0.00 C ATOM 244 CD1 PHE A 19 -4.538 -3.927 0.544 1.00 0.00 C ATOM 245 CD2 PHE A 19 -5.503 -2.637 2.302 1.00 0.00 C ATOM 246 CE1 PHE A 19 -3.274 -3.660 1.037 1.00 0.00 C ATOM 247 CE2 PHE A 19 -4.242 -2.366 2.799 1.00 0.00 C ATOM 248 CZ PHE A 19 -3.127 -2.880 2.167 1.00 0.00 C ATOM 0 H PHE A 19 -6.567 -6.104 -0.665 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.541 -5.281 2.008 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.034 -3.555 -0.449 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.743 -2.997 1.054 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.648 -4.539 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.372 -2.235 2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.403 -4.061 0.539 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.129 -1.753 3.681 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.141 -2.672 2.556 1.00 0.00 H new ATOM 258 N LYS A 20 -9.921 -4.858 1.142 1.00 0.00 N ATOM 259 CA LYS A 20 -11.316 -4.977 0.738 1.00 0.00 C ATOM 260 C LYS A 20 -11.707 -3.847 -0.210 1.00 0.00 C ATOM 261 O LYS A 20 -12.505 -4.041 -1.127 1.00 0.00 O ATOM 262 CB LYS A 20 -12.228 -4.964 1.967 1.00 0.00 C ATOM 263 CG LYS A 20 -13.614 -5.524 1.703 1.00 0.00 C ATOM 264 CD LYS A 20 -13.577 -7.029 1.496 1.00 0.00 C ATOM 265 CE LYS A 20 -14.974 -7.600 1.307 1.00 0.00 C ATOM 266 NZ LYS A 20 -14.938 -8.982 0.752 1.00 0.00 N ATOM 0 H LYS A 20 -9.780 -4.394 2.039 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.436 -5.925 0.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.758 -5.541 2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.322 -3.940 2.328 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.269 -5.287 2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.039 -5.045 0.821 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.966 -7.262 0.624 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.102 -7.504 2.354 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.496 -7.606 2.264 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.543 -6.955 0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.909 -9.336 0.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -14.462 -8.972 -0.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.417 -9.604 1.403 1.00 0.00 H new ATOM 280 N SER A 21 -11.138 -2.668 0.017 1.00 0.00 N ATOM 281 CA SER A 21 -11.429 -1.506 -0.816 1.00 0.00 C ATOM 282 C SER A 21 -10.140 -0.848 -1.299 1.00 0.00 C ATOM 283 O SER A 21 -9.048 -1.182 -0.840 1.00 0.00 O ATOM 284 CB SER A 21 -12.273 -0.494 -0.039 1.00 0.00 C ATOM 285 OG SER A 21 -13.654 -0.794 -0.143 1.00 0.00 O ATOM 0 H SER A 21 -10.473 -2.491 0.770 1.00 0.00 H new ATOM 0 HA SER A 21 -11.991 -1.844 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.975 -0.496 1.010 1.00 0.00 H new ATOM 0 HB3 SER A 21 -12.086 0.510 -0.421 1.00 0.00 H new ATOM 0 HG SER A 21 -14.171 -0.134 0.364 1.00 0.00 H new ATOM 291 N LYS A 22 -10.276 0.092 -2.228 1.00 0.00 N ATOM 292 CA LYS A 22 -9.124 0.800 -2.775 1.00 0.00 C ATOM 293 C LYS A 22 -8.619 1.854 -1.795 1.00 0.00 C ATOM 294 O LYS A 22 -7.441 1.870 -1.438 1.00 0.00 O ATOM 295 CB LYS A 22 -9.491 1.461 -4.106 1.00 0.00 C ATOM 296 CG LYS A 22 -9.389 0.524 -5.298 1.00 0.00 C ATOM 297 CD LYS A 22 -9.291 1.294 -6.604 1.00 0.00 C ATOM 298 CE LYS A 22 -10.664 1.703 -7.115 1.00 0.00 C ATOM 299 NZ LYS A 22 -11.169 2.925 -6.430 1.00 0.00 N ATOM 0 H LYS A 22 -11.173 0.382 -2.618 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.329 0.074 -2.944 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.509 1.846 -4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.836 2.317 -4.270 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.514 -0.116 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.261 -0.130 -5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.676 2.182 -6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.791 0.680 -7.353 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.613 1.883 -8.189 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.367 0.884 -6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.745 3.482 -7.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.751 2.650 -5.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.364 3.498 -6.105 1.00 0.00 H new ATOM 313 N GLY A 23 -9.518 2.733 -1.361 1.00 0.00 N ATOM 314 CA GLY A 23 -9.143 3.776 -0.425 1.00 0.00 C ATOM 315 C GLY A 23 -8.136 3.300 0.602 1.00 0.00 C ATOM 316 O GLY A 23 -7.079 3.908 0.777 1.00 0.00 O ATOM 0 H GLY A 23 -10.499 2.741 -1.641 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.725 4.620 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.035 4.139 0.086 1.00 0.00 H new ATOM 320 N THR A 24 -8.462 2.208 1.287 1.00 0.00 N ATOM 321 CA THR A 24 -7.580 1.652 2.305 1.00 0.00 C ATOM 322 C THR A 24 -6.238 1.246 1.706 1.00 0.00 C ATOM 323 O THR A 24 -5.182 1.525 2.277 1.00 0.00 O ATOM 324 CB THR A 24 -8.215 0.427 2.991 1.00 0.00 C ATOM 325 OG1 THR A 24 -9.568 0.718 3.358 1.00 0.00 O ATOM 326 CG2 THR A 24 -7.423 0.028 4.227 1.00 0.00 C ATOM 0 H THR A 24 -9.331 1.691 1.155 1.00 0.00 H new ATOM 0 HA THR A 24 -7.422 2.434 3.048 1.00 0.00 H new ATOM 0 HB THR A 24 -8.201 -0.405 2.286 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.965 -0.066 3.792 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.890 -0.839 4.694 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.401 -0.221 3.940 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.409 0.858 4.934 1.00 0.00 H new ATOM 334 N LEU A 25 -6.285 0.586 0.554 1.00 0.00 N ATOM 335 CA LEU A 25 -5.071 0.142 -0.123 1.00 0.00 C ATOM 336 C LEU A 25 -4.187 1.330 -0.490 1.00 0.00 C ATOM 337 O LEU A 25 -2.961 1.258 -0.396 1.00 0.00 O ATOM 338 CB LEU A 25 -5.427 -0.652 -1.381 1.00 0.00 C ATOM 339 CG LEU A 25 -4.334 -0.746 -2.447 1.00 0.00 C ATOM 340 CD1 LEU A 25 -3.209 -1.656 -1.978 1.00 0.00 C ATOM 341 CD2 LEU A 25 -4.914 -1.246 -3.762 1.00 0.00 C ATOM 0 H LEU A 25 -7.150 0.347 0.069 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.517 -0.502 0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.703 -1.663 -1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.310 -0.201 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.924 0.251 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.440 -1.711 -2.749 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.776 -1.256 -1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.604 -2.654 -1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -4.123 -1.307 -4.509 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.351 -2.234 -3.615 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.685 -0.556 -4.105 1.00 0.00 H new ATOM 353 N LYS A 26 -4.817 2.423 -0.908 1.00 0.00 N ATOM 354 CA LYS A 26 -4.089 3.628 -1.286 1.00 0.00 C ATOM 355 C LYS A 26 -3.191 4.102 -0.147 1.00 0.00 C ATOM 356 O LYS A 26 -1.967 4.118 -0.275 1.00 0.00 O ATOM 357 CB LYS A 26 -5.067 4.739 -1.674 1.00 0.00 C ATOM 358 CG LYS A 26 -4.403 6.088 -1.889 1.00 0.00 C ATOM 359 CD LYS A 26 -5.344 7.233 -1.556 1.00 0.00 C ATOM 360 CE LYS A 26 -6.267 7.552 -2.722 1.00 0.00 C ATOM 361 NZ LYS A 26 -7.251 6.461 -2.966 1.00 0.00 N ATOM 0 H LYS A 26 -5.831 2.499 -0.993 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.461 3.388 -2.144 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.588 4.450 -2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.822 4.836 -0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.510 6.158 -1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.078 6.173 -2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.939 6.974 -0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.764 8.119 -1.297 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.799 8.482 -2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.673 7.713 -3.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.143 6.869 -3.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.871 5.804 -3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.427 5.947 -2.079 1.00 0.00 H new ATOM 375 N SER A 27 -3.807 4.485 0.966 1.00 0.00 N ATOM 376 CA SER A 27 -3.064 4.961 2.127 1.00 0.00 C ATOM 377 C SER A 27 -1.893 4.034 2.439 1.00 0.00 C ATOM 378 O SER A 27 -0.836 4.479 2.887 1.00 0.00 O ATOM 379 CB SER A 27 -3.986 5.064 3.343 1.00 0.00 C ATOM 380 OG SER A 27 -4.921 6.117 3.186 1.00 0.00 O ATOM 0 H SER A 27 -4.820 4.475 1.089 1.00 0.00 H new ATOM 0 HA SER A 27 -2.670 5.951 1.895 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.515 4.121 3.483 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.391 5.232 4.241 1.00 0.00 H new ATOM 0 HG SER A 27 -5.500 6.161 3.976 1.00 0.00 H new ATOM 386 N HIS A 28 -2.089 2.741 2.199 1.00 0.00 N ATOM 387 CA HIS A 28 -1.050 1.750 2.454 1.00 0.00 C ATOM 388 C HIS A 28 0.038 1.817 1.387 1.00 0.00 C ATOM 389 O HIS A 28 1.223 1.662 1.682 1.00 0.00 O ATOM 390 CB HIS A 28 -1.654 0.346 2.495 1.00 0.00 C ATOM 391 CG HIS A 28 -0.665 -0.740 2.202 1.00 0.00 C ATOM 392 ND1 HIS A 28 0.127 -1.318 3.172 1.00 0.00 N ATOM 393 CD2 HIS A 28 -0.343 -1.355 1.040 1.00 0.00 C ATOM 394 CE1 HIS A 28 0.894 -2.240 2.618 1.00 0.00 C ATOM 395 NE2 HIS A 28 0.628 -2.283 1.325 1.00 0.00 N ATOM 0 H HIS A 28 -2.958 2.356 1.828 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.600 1.972 3.422 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.088 0.175 3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.469 0.289 1.773 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.121 -1.072 4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.770 -1.153 0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 28 1.616 -2.855 3.135 1.00 0.00 H new ATOM 403 N LYS A 29 -0.371 2.050 0.144 1.00 0.00 N ATOM 404 CA LYS A 29 0.567 2.138 -0.968 1.00 0.00 C ATOM 405 C LYS A 29 1.538 3.298 -0.769 1.00 0.00 C ATOM 406 O LYS A 29 2.743 3.156 -0.986 1.00 0.00 O ATOM 407 CB LYS A 29 -0.188 2.312 -2.287 1.00 0.00 C ATOM 408 CG LYS A 29 -0.750 1.015 -2.842 1.00 0.00 C ATOM 409 CD LYS A 29 -1.108 1.146 -4.313 1.00 0.00 C ATOM 410 CE LYS A 29 -2.353 1.998 -4.510 1.00 0.00 C ATOM 411 NZ LYS A 29 -2.697 2.152 -5.950 1.00 0.00 N ATOM 0 H LYS A 29 -1.348 2.181 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 29 1.138 1.210 -1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.005 3.018 -2.138 1.00 0.00 H new ATOM 0 HB3 LYS A 29 0.483 2.752 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -0.019 0.217 -2.714 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.636 0.729 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.272 1.590 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.272 0.156 -4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.192 1.543 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.194 2.981 -4.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.551 2.739 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.907 2.609 -6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.874 1.216 -6.367 1.00 0.00 H new ATOM 425 N LEU A 30 1.008 4.443 -0.354 1.00 0.00 N ATOM 426 CA LEU A 30 1.829 5.627 -0.124 1.00 0.00 C ATOM 427 C LEU A 30 3.103 5.268 0.633 1.00 0.00 C ATOM 428 O LEU A 30 4.185 5.766 0.320 1.00 0.00 O ATOM 429 CB LEU A 30 1.036 6.677 0.658 1.00 0.00 C ATOM 430 CG LEU A 30 -0.311 7.082 0.060 1.00 0.00 C ATOM 431 CD1 LEU A 30 -1.143 7.840 1.084 1.00 0.00 C ATOM 432 CD2 LEU A 30 -0.108 7.923 -1.192 1.00 0.00 C ATOM 0 H LEU A 30 0.014 4.577 -0.170 1.00 0.00 H new ATOM 0 HA LEU A 30 2.109 6.039 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.865 6.298 1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.652 7.571 0.754 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.850 6.177 -0.218 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.099 8.120 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.318 7.205 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.609 8.738 1.393 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.078 8.202 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 30 0.451 8.824 -0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.448 7.347 -1.931 1.00 0.00 H new ATOM 444 N LEU A 31 2.969 4.399 1.629 1.00 0.00 N ATOM 445 CA LEU A 31 4.110 3.970 2.430 1.00 0.00 C ATOM 446 C LEU A 31 5.222 3.419 1.543 1.00 0.00 C ATOM 447 O LEU A 31 6.394 3.750 1.721 1.00 0.00 O ATOM 448 CB LEU A 31 3.677 2.909 3.443 1.00 0.00 C ATOM 449 CG LEU A 31 2.625 3.345 4.463 1.00 0.00 C ATOM 450 CD1 LEU A 31 1.791 2.154 4.911 1.00 0.00 C ATOM 451 CD2 LEU A 31 3.286 4.016 5.658 1.00 0.00 C ATOM 0 H LEU A 31 2.081 3.978 1.901 1.00 0.00 H new ATOM 0 HA LEU A 31 4.494 4.839 2.965 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.289 2.050 2.896 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.560 2.570 3.984 1.00 0.00 H new ATOM 0 HG LEU A 31 1.963 4.068 3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.047 2.483 5.637 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.288 1.717 4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.440 1.407 5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.522 4.320 6.373 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.972 3.316 6.135 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.838 4.894 5.323 1.00 0.00 H new ATOM 463 N HIS A 32 4.845 2.578 0.585 1.00 0.00 N ATOM 464 CA HIS A 32 5.810 1.983 -0.333 1.00 0.00 C ATOM 465 C HIS A 32 6.567 3.063 -1.101 1.00 0.00 C ATOM 466 O HIS A 32 7.794 3.026 -1.200 1.00 0.00 O ATOM 467 CB HIS A 32 5.104 1.045 -1.312 1.00 0.00 C ATOM 468 CG HIS A 32 4.695 -0.260 -0.702 1.00 0.00 C ATOM 469 ND1 HIS A 32 5.530 -1.010 0.100 1.00 0.00 N ATOM 470 CD2 HIS A 32 3.532 -0.948 -0.778 1.00 0.00 C ATOM 471 CE1 HIS A 32 4.899 -2.103 0.489 1.00 0.00 C ATOM 472 NE2 HIS A 32 3.684 -2.090 -0.030 1.00 0.00 N ATOM 0 H HIS A 32 3.879 2.293 0.424 1.00 0.00 H new ATOM 0 HA HIS A 32 6.527 1.410 0.255 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.220 1.545 -1.708 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.765 0.851 -2.157 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.486 -0.759 0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.649 -0.654 -1.325 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.307 -2.876 1.123 1.00 0.00 H new ATOM 480 N THR A 33 5.827 4.025 -1.645 1.00 0.00 N ATOM 481 CA THR A 33 6.427 5.113 -2.405 1.00 0.00 C ATOM 482 C THR A 33 6.585 6.362 -1.546 1.00 0.00 C ATOM 483 O THR A 33 6.352 7.479 -2.009 1.00 0.00 O ATOM 484 CB THR A 33 5.585 5.461 -3.648 1.00 0.00 C ATOM 485 OG1 THR A 33 6.269 6.434 -4.446 1.00 0.00 O ATOM 486 CG2 THR A 33 4.220 5.998 -3.243 1.00 0.00 C ATOM 0 H THR A 33 4.811 4.072 -1.573 1.00 0.00 H new ATOM 0 HA THR A 33 7.410 4.770 -2.726 1.00 0.00 H new ATOM 0 HB THR A 33 5.442 4.551 -4.230 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.530 7.193 -3.884 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.643 6.237 -4.137 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.691 5.244 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.347 6.898 -2.642 1.00 0.00 H new ATOM 494 N ALA A 34 6.982 6.167 -0.293 1.00 0.00 N ATOM 495 CA ALA A 34 7.174 7.279 0.630 1.00 0.00 C ATOM 496 C ALA A 34 8.640 7.692 0.694 1.00 0.00 C ATOM 497 O ALA A 34 9.496 6.916 1.119 1.00 0.00 O ATOM 498 CB ALA A 34 6.667 6.908 2.016 1.00 0.00 C ATOM 0 H ALA A 34 7.177 5.249 0.106 1.00 0.00 H new ATOM 0 HA ALA A 34 6.600 8.129 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.817 7.747 2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.605 6.669 1.963 1.00 0.00 H new ATOM 0 HB3 ALA A 34 7.216 6.041 2.384 1.00 0.00 H new ATOM 504 N ASP A 35 8.923 8.919 0.269 1.00 0.00 N ATOM 505 CA ASP A 35 10.287 9.436 0.279 1.00 0.00 C ATOM 506 C ASP A 35 10.680 9.907 1.676 1.00 0.00 C ATOM 507 O ASP A 35 10.259 10.973 2.124 1.00 0.00 O ATOM 508 CB ASP A 35 10.426 10.587 -0.719 1.00 0.00 C ATOM 509 CG ASP A 35 9.644 10.344 -1.995 1.00 0.00 C ATOM 510 OD1 ASP A 35 10.141 9.597 -2.863 1.00 0.00 O ATOM 511 OD2 ASP A 35 8.534 10.902 -2.125 1.00 0.00 O ATOM 0 H ASP A 35 8.226 9.574 -0.087 1.00 0.00 H new ATOM 0 HA ASP A 35 10.958 8.628 -0.014 1.00 0.00 H new ATOM 0 HB2 ASP A 35 10.080 11.511 -0.255 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.479 10.728 -0.963 1.00 0.00 H new ATOM 516 N GLY A 36 11.488 9.103 2.361 1.00 0.00 N ATOM 517 CA GLY A 36 11.923 9.454 3.700 1.00 0.00 C ATOM 518 C GLY A 36 12.720 8.346 4.360 1.00 0.00 C ATOM 519 O GLY A 36 12.885 7.287 3.757 1.00 0.00 O ATOM 0 H GLY A 36 11.849 8.215 2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.531 10.358 3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.052 9.685 4.313 1.00 0.00 H new TER 523 GLY A 36 HETATM 524 ZN ZN A 181 1.909 -3.025 -0.109 1.00 0.00 ZN