USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 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 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 6 SER OG : rot 180:sc= 0.0282 USER MOD Set 1.2: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -112:sc= 0.0476 (180deg=0) USER MOD Single : A 2 SER OG : rot 123:sc= 0.0607 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 10 MET CE :methyl -153:sc= -1.62 (180deg=-3.72) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 1.06 (180deg=1.05) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.313 K(o=0.31,f=-4.5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.909 -18.940 5.615 1.00 0.00 N ATOM 2 CA GLY A 1 -12.240 -17.825 4.700 1.00 0.00 C ATOM 3 C GLY A 1 -11.009 -17.309 3.967 1.00 0.00 C ATOM 4 O GLY A 1 -9.883 -17.453 4.450 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.334 -19.820 5.258 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.876 -19.051 5.668 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.284 -18.734 6.563 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.982 -18.159 3.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.693 -17.012 5.267 1.00 0.00 H new ATOM 10 N SER A 2 -11.211 -16.700 2.796 1.00 0.00 N ATOM 11 CA SER A 2 -10.153 -16.091 1.968 1.00 0.00 C ATOM 12 C SER A 2 -9.734 -14.691 2.455 1.00 0.00 C ATOM 13 O SER A 2 -10.412 -14.066 3.277 1.00 0.00 O ATOM 14 CB SER A 2 -10.614 -16.044 0.504 1.00 0.00 C ATOM 15 OG SER A 2 -11.773 -15.236 0.370 1.00 0.00 O ATOM 0 H SER A 2 -12.139 -16.612 2.381 1.00 0.00 H new ATOM 0 HA SER A 2 -9.266 -16.718 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.814 -15.648 -0.122 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.825 -17.053 0.151 1.00 0.00 H new ATOM 0 HG SER A 2 -11.602 -14.524 -0.281 1.00 0.00 H new ATOM 21 N SER A 3 -8.619 -14.172 1.925 1.00 0.00 N ATOM 22 CA SER A 3 -8.121 -12.809 2.212 1.00 0.00 C ATOM 23 C SER A 3 -8.870 -11.698 1.450 1.00 0.00 C ATOM 24 O SER A 3 -8.686 -10.514 1.743 1.00 0.00 O ATOM 25 CB SER A 3 -6.617 -12.717 1.921 1.00 0.00 C ATOM 26 OG SER A 3 -5.878 -13.594 2.763 1.00 0.00 O ATOM 0 H SER A 3 -8.026 -14.689 1.276 1.00 0.00 H new ATOM 0 HA SER A 3 -8.311 -12.639 3.272 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.430 -12.967 0.877 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.277 -11.692 2.070 1.00 0.00 H new ATOM 0 HG SER A 3 -4.923 -13.518 2.557 1.00 0.00 H new ATOM 32 N GLY A 4 -9.718 -12.057 0.480 1.00 0.00 N ATOM 33 CA GLY A 4 -10.543 -11.142 -0.317 1.00 0.00 C ATOM 34 C GLY A 4 -11.359 -11.879 -1.384 1.00 0.00 C ATOM 35 O GLY A 4 -10.984 -12.972 -1.816 1.00 0.00 O ATOM 0 H GLY A 4 -9.854 -13.033 0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.218 -10.597 0.342 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.902 -10.403 -0.798 1.00 0.00 H new ATOM 39 N SER A 5 -12.471 -11.288 -1.830 1.00 0.00 N ATOM 40 CA SER A 5 -13.431 -11.915 -2.759 1.00 0.00 C ATOM 41 C SER A 5 -12.872 -12.186 -4.167 1.00 0.00 C ATOM 42 O SER A 5 -13.353 -13.086 -4.862 1.00 0.00 O ATOM 43 CB SER A 5 -14.695 -11.053 -2.856 1.00 0.00 C ATOM 44 OG SER A 5 -14.374 -9.726 -3.252 1.00 0.00 O ATOM 0 H SER A 5 -12.739 -10.343 -1.554 1.00 0.00 H new ATOM 0 HA SER A 5 -13.659 -12.894 -2.338 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.387 -11.494 -3.574 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.204 -11.036 -1.892 1.00 0.00 H new ATOM 0 HG SER A 5 -15.195 -9.194 -3.309 1.00 0.00 H new ATOM 50 N SER A 6 -11.827 -11.461 -4.576 1.00 0.00 N ATOM 51 CA SER A 6 -11.069 -11.678 -5.819 1.00 0.00 C ATOM 52 C SER A 6 -9.973 -12.751 -5.703 1.00 0.00 C ATOM 53 O SER A 6 -9.419 -13.177 -6.719 1.00 0.00 O ATOM 54 CB SER A 6 -10.420 -10.354 -6.235 1.00 0.00 C ATOM 55 OG SER A 6 -9.522 -9.926 -5.221 1.00 0.00 O ATOM 0 H SER A 6 -11.469 -10.676 -4.032 1.00 0.00 H new ATOM 0 HA SER A 6 -11.781 -12.038 -6.562 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.888 -10.478 -7.178 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.187 -9.597 -6.399 1.00 0.00 H new ATOM 0 HG SER A 6 -9.106 -9.080 -5.488 1.00 0.00 H new ATOM 61 N GLY A 7 -9.622 -13.169 -4.480 1.00 0.00 N ATOM 62 CA GLY A 7 -8.458 -14.017 -4.193 1.00 0.00 C ATOM 63 C GLY A 7 -7.098 -13.319 -4.378 1.00 0.00 C ATOM 64 O GLY A 7 -6.068 -13.997 -4.384 1.00 0.00 O ATOM 0 H GLY A 7 -10.151 -12.921 -3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.531 -14.377 -3.167 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.494 -14.893 -4.841 1.00 0.00 H new ATOM 68 N ARG A 8 -7.081 -11.987 -4.556 1.00 0.00 N ATOM 69 CA ARG A 8 -5.892 -11.169 -4.879 1.00 0.00 C ATOM 70 C ARG A 8 -5.783 -9.914 -3.998 1.00 0.00 C ATOM 71 O ARG A 8 -6.757 -9.485 -3.381 1.00 0.00 O ATOM 72 CB ARG A 8 -5.926 -10.784 -6.373 1.00 0.00 C ATOM 73 CG ARG A 8 -5.793 -11.995 -7.312 1.00 0.00 C ATOM 74 CD ARG A 8 -5.739 -11.583 -8.791 1.00 0.00 C ATOM 75 NE ARG A 8 -7.001 -10.968 -9.255 1.00 0.00 N ATOM 76 CZ ARG A 8 -8.083 -11.590 -9.692 1.00 0.00 C ATOM 77 NH1 ARG A 8 -8.166 -12.889 -9.752 1.00 0.00 N ATOM 78 NH2 ARG A 8 -9.117 -10.906 -10.092 1.00 0.00 N ATOM 0 H ARG A 8 -7.928 -11.425 -4.476 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.007 -11.770 -4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.861 -10.267 -6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.119 -10.082 -6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -4.890 -12.551 -7.059 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.636 -12.668 -7.155 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.920 -10.879 -8.939 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.520 -12.459 -9.401 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.042 -9.949 -9.236 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.378 -13.465 -9.455 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.019 -13.330 -10.095 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.094 -9.887 -10.069 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.950 -11.390 -10.428 1.00 0.00 H new ATOM 92 N ALA A 9 -4.589 -9.321 -3.967 1.00 0.00 N ATOM 93 CA ALA A 9 -4.282 -8.050 -3.304 1.00 0.00 C ATOM 94 C ALA A 9 -3.174 -7.276 -4.048 1.00 0.00 C ATOM 95 O ALA A 9 -2.415 -7.842 -4.840 1.00 0.00 O ATOM 96 CB ALA A 9 -3.893 -8.330 -1.845 1.00 0.00 C ATOM 0 H ALA A 9 -3.773 -9.730 -4.423 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.167 -7.414 -3.322 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.663 -7.390 -1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.722 -8.820 -1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.017 -8.979 -1.820 1.00 0.00 H new ATOM 102 N MET A 10 -3.079 -5.974 -3.779 1.00 0.00 N ATOM 103 CA MET A 10 -2.105 -5.048 -4.365 1.00 0.00 C ATOM 104 C MET A 10 -0.777 -5.127 -3.592 1.00 0.00 C ATOM 105 O MET A 10 -0.793 -5.005 -2.366 1.00 0.00 O ATOM 106 CB MET A 10 -2.726 -3.637 -4.300 1.00 0.00 C ATOM 107 CG MET A 10 -2.213 -2.638 -5.340 1.00 0.00 C ATOM 108 SD MET A 10 -0.453 -2.222 -5.357 1.00 0.00 S ATOM 109 CE MET A 10 -0.180 -1.807 -3.616 1.00 0.00 C ATOM 0 H MET A 10 -3.705 -5.514 -3.118 1.00 0.00 H new ATOM 0 HA MET A 10 -1.881 -5.302 -5.401 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.806 -3.730 -4.414 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.544 -3.225 -3.307 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.469 -3.027 -6.325 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.770 -1.710 -5.209 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.649 -1.104 -3.535 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.082 -1.353 -3.204 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.057 -2.713 -3.059 1.00 0.00 H new ATOM 119 N LYS A 11 0.371 -5.287 -4.270 1.00 0.00 N ATOM 120 CA LYS A 11 1.712 -5.260 -3.647 1.00 0.00 C ATOM 121 C LYS A 11 2.360 -3.873 -3.752 1.00 0.00 C ATOM 122 O LYS A 11 2.474 -3.339 -4.858 1.00 0.00 O ATOM 123 CB LYS A 11 2.616 -6.331 -4.283 1.00 0.00 C ATOM 124 CG LYS A 11 3.866 -6.557 -3.419 1.00 0.00 C ATOM 125 CD LYS A 11 4.843 -7.561 -4.044 1.00 0.00 C ATOM 126 CE LYS A 11 5.967 -7.782 -3.032 1.00 0.00 C ATOM 127 NZ LYS A 11 6.991 -8.751 -3.490 1.00 0.00 N ATOM 0 H LYS A 11 0.399 -5.441 -5.278 1.00 0.00 H new ATOM 0 HA LYS A 11 1.591 -5.483 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.065 -7.266 -4.388 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.910 -6.020 -5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.376 -5.605 -3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.563 -6.915 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.338 -8.500 -4.270 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.240 -7.178 -4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.449 -6.827 -2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.537 -8.135 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.695 -8.893 -2.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.535 -9.659 -3.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.462 -8.382 -4.341 1.00 0.00 H new ATOM 141 N CYS A 12 2.825 -3.316 -2.628 1.00 0.00 N ATOM 142 CA CYS A 12 3.474 -2.003 -2.562 1.00 0.00 C ATOM 143 C CYS A 12 4.632 -1.878 -3.585 1.00 0.00 C ATOM 144 O CYS A 12 5.412 -2.823 -3.759 1.00 0.00 O ATOM 145 CB CYS A 12 3.965 -1.827 -1.116 1.00 0.00 C ATOM 146 SG CYS A 12 5.053 -0.375 -0.895 1.00 0.00 S ATOM 0 H CYS A 12 2.759 -3.776 -1.720 1.00 0.00 H new ATOM 0 HA CYS A 12 2.771 -1.214 -2.828 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.103 -1.730 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.502 -2.725 -0.810 1.00 0.00 H new ATOM 151 N PRO A 13 4.771 -0.728 -4.277 1.00 0.00 N ATOM 152 CA PRO A 13 5.810 -0.543 -5.288 1.00 0.00 C ATOM 153 C PRO A 13 7.232 -0.377 -4.707 1.00 0.00 C ATOM 154 O PRO A 13 8.189 -0.267 -5.478 1.00 0.00 O ATOM 155 CB PRO A 13 5.342 0.635 -6.152 1.00 0.00 C ATOM 156 CG PRO A 13 4.367 1.412 -5.268 1.00 0.00 C ATOM 157 CD PRO A 13 3.853 0.403 -4.252 1.00 0.00 C ATOM 0 HA PRO A 13 5.925 -1.442 -5.894 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.182 1.259 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.857 0.287 -7.064 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.864 2.248 -4.775 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.550 1.829 -5.856 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.811 0.845 -3.256 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.841 0.085 -4.502 1.00 0.00 H new ATOM 165 N TYR A 14 7.388 -0.387 -3.374 1.00 0.00 N ATOM 166 CA TYR A 14 8.674 -0.212 -2.674 1.00 0.00 C ATOM 167 C TYR A 14 9.014 -1.339 -1.678 1.00 0.00 C ATOM 168 O TYR A 14 10.200 -1.538 -1.391 1.00 0.00 O ATOM 169 CB TYR A 14 8.671 1.137 -1.940 1.00 0.00 C ATOM 170 CG TYR A 14 8.609 2.362 -2.833 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.380 2.745 -3.402 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.768 3.119 -3.092 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.320 3.839 -4.286 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.701 4.245 -3.935 1.00 0.00 C ATOM 175 CZ TYR A 14 8.481 4.595 -4.553 1.00 0.00 C ATOM 176 OH TYR A 14 8.428 5.654 -5.408 1.00 0.00 O ATOM 0 H TYR A 14 6.604 -0.520 -2.735 1.00 0.00 H new ATOM 0 HA TYR A 14 9.447 -0.246 -3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.819 1.160 -1.260 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.570 1.200 -1.327 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.481 2.198 -3.160 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.709 2.836 -2.644 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.385 4.100 -4.760 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.584 4.842 -4.109 1.00 0.00 H new ATOM 0 HH TYR A 14 9.316 6.063 -5.477 1.00 0.00 H new ATOM 186 N CYS A 15 8.022 -2.073 -1.152 1.00 0.00 N ATOM 187 CA CYS A 15 8.224 -3.172 -0.192 1.00 0.00 C ATOM 188 C CYS A 15 7.274 -4.376 -0.405 1.00 0.00 C ATOM 189 O CYS A 15 6.494 -4.431 -1.357 1.00 0.00 O ATOM 190 CB CYS A 15 8.190 -2.613 1.243 1.00 0.00 C ATOM 191 SG CYS A 15 6.509 -2.201 1.790 1.00 0.00 S ATOM 0 H CYS A 15 7.041 -1.918 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 15 9.212 -3.596 -0.374 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.621 -3.346 1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.815 -1.721 1.297 1.00 0.00 H new ATOM 196 N ASP A 16 7.373 -5.379 0.471 1.00 0.00 N ATOM 197 CA ASP A 16 6.604 -6.629 0.399 1.00 0.00 C ATOM 198 C ASP A 16 5.205 -6.558 1.054 1.00 0.00 C ATOM 199 O ASP A 16 4.502 -7.569 1.108 1.00 0.00 O ATOM 200 CB ASP A 16 7.453 -7.791 0.941 1.00 0.00 C ATOM 201 CG ASP A 16 8.658 -8.097 0.033 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.446 -8.596 -1.100 1.00 0.00 O ATOM 203 OD2 ASP A 16 9.815 -7.856 0.453 1.00 0.00 O ATOM 0 H ASP A 16 8.005 -5.346 1.271 1.00 0.00 H new ATOM 0 HA ASP A 16 6.386 -6.809 -0.654 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.807 -7.545 1.942 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.832 -8.682 1.032 1.00 0.00 H new ATOM 208 N PHE A 17 4.777 -5.389 1.547 1.00 0.00 N ATOM 209 CA PHE A 17 3.481 -5.222 2.221 1.00 0.00 C ATOM 210 C PHE A 17 2.298 -5.103 1.234 1.00 0.00 C ATOM 211 O PHE A 17 2.408 -4.462 0.182 1.00 0.00 O ATOM 212 CB PHE A 17 3.550 -4.033 3.192 1.00 0.00 C ATOM 213 CG PHE A 17 2.540 -4.106 4.321 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.875 -4.760 5.523 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.261 -3.534 4.178 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.942 -4.839 6.573 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.327 -3.613 5.226 1.00 0.00 C ATOM 218 CZ PHE A 17 0.667 -4.264 6.426 1.00 0.00 C ATOM 0 H PHE A 17 5.321 -4.528 1.490 1.00 0.00 H new ATOM 0 HA PHE A 17 3.283 -6.128 2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.553 -3.980 3.617 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.391 -3.110 2.634 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.853 -5.203 5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.996 -3.032 3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.205 -5.341 7.492 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.653 -3.173 5.110 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.049 -4.322 7.232 1.00 0.00 H new ATOM 228 N TYR A 18 1.158 -5.707 1.586 1.00 0.00 N ATOM 229 CA TYR A 18 -0.064 -5.738 0.766 1.00 0.00 C ATOM 230 C TYR A 18 -1.168 -4.759 1.190 1.00 0.00 C ATOM 231 O TYR A 18 -1.361 -4.473 2.373 1.00 0.00 O ATOM 232 CB TYR A 18 -0.607 -7.170 0.691 1.00 0.00 C ATOM 233 CG TYR A 18 0.225 -8.031 -0.228 1.00 0.00 C ATOM 234 CD1 TYR A 18 -0.097 -8.092 -1.595 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.374 -8.679 0.257 1.00 0.00 C ATOM 236 CE1 TYR A 18 0.728 -8.798 -2.486 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.206 -9.382 -0.630 1.00 0.00 C ATOM 238 CZ TYR A 18 1.884 -9.457 -2.002 1.00 0.00 C ATOM 239 OH TYR A 18 2.692 -10.147 -2.851 1.00 0.00 O ATOM 0 H TYR A 18 1.054 -6.202 2.472 1.00 0.00 H new ATOM 0 HA TYR A 18 0.242 -5.392 -0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.619 -7.608 1.689 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.638 -7.151 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.982 -7.594 -1.962 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.617 -8.637 1.309 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.481 -8.838 -3.537 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.097 -9.868 -0.260 1.00 0.00 H new ATOM 0 HH TYR A 18 3.439 -10.535 -2.349 1.00 0.00 H new ATOM 249 N PHE A 19 -1.935 -4.299 0.196 1.00 0.00 N ATOM 250 CA PHE A 19 -3.069 -3.374 0.316 1.00 0.00 C ATOM 251 C PHE A 19 -4.278 -3.858 -0.503 1.00 0.00 C ATOM 252 O PHE A 19 -4.130 -4.593 -1.482 1.00 0.00 O ATOM 253 CB PHE A 19 -2.628 -1.972 -0.139 1.00 0.00 C ATOM 254 CG PHE A 19 -1.654 -1.299 0.805 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.273 -1.564 0.711 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.132 -0.423 1.799 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.621 -0.973 1.623 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.238 0.163 2.710 1.00 0.00 C ATOM 259 CZ PHE A 19 0.135 -0.126 2.632 1.00 0.00 C ATOM 0 H PHE A 19 -1.772 -4.578 -0.771 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.382 -3.336 1.359 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.170 -2.048 -1.125 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.510 -1.341 -0.246 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.099 -2.221 -0.061 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.187 -0.202 1.861 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.680 -1.171 1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.606 0.836 3.471 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.818 0.304 3.350 1.00 0.00 H new ATOM 269 N MET A 20 -5.484 -3.426 -0.120 1.00 0.00 N ATOM 270 CA MET A 20 -6.725 -3.689 -0.859 1.00 0.00 C ATOM 271 C MET A 20 -7.748 -2.563 -0.631 1.00 0.00 C ATOM 272 O MET A 20 -7.935 -2.123 0.506 1.00 0.00 O ATOM 273 CB MET A 20 -7.283 -5.062 -0.435 1.00 0.00 C ATOM 274 CG MET A 20 -8.495 -5.523 -1.251 1.00 0.00 C ATOM 275 SD MET A 20 -8.237 -5.592 -3.048 1.00 0.00 S ATOM 276 CE MET A 20 -9.820 -6.313 -3.557 1.00 0.00 C ATOM 0 H MET A 20 -5.628 -2.875 0.726 1.00 0.00 H new ATOM 0 HA MET A 20 -6.515 -3.713 -1.928 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.493 -5.807 -0.526 1.00 0.00 H new ATOM 0 HB3 MET A 20 -7.562 -5.020 0.618 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.791 -6.513 -0.904 1.00 0.00 H new ATOM 0 HG3 MET A 20 -9.328 -4.851 -1.045 1.00 0.00 H new ATOM 0 HE1 MET A 20 -9.836 -6.427 -4.641 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.943 -7.289 -3.087 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.634 -5.657 -3.249 1.00 0.00 H new ATOM 286 N LYS A 21 -8.403 -2.110 -1.711 1.00 0.00 N ATOM 287 CA LYS A 21 -9.402 -1.014 -1.818 1.00 0.00 C ATOM 288 C LYS A 21 -8.982 0.395 -1.354 1.00 0.00 C ATOM 289 O LYS A 21 -9.333 1.370 -2.019 1.00 0.00 O ATOM 290 CB LYS A 21 -10.740 -1.435 -1.175 1.00 0.00 C ATOM 291 CG LYS A 21 -11.437 -2.568 -1.944 1.00 0.00 C ATOM 292 CD LYS A 21 -12.773 -2.938 -1.285 1.00 0.00 C ATOM 293 CE LYS A 21 -13.463 -4.058 -2.073 1.00 0.00 C ATOM 294 NZ LYS A 21 -14.773 -4.421 -1.470 1.00 0.00 N ATOM 0 H LYS A 21 -8.237 -2.537 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.507 -0.883 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.560 -1.755 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.403 -0.571 -1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.609 -2.260 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.788 -3.443 -1.976 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.603 -3.259 -0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.420 -2.062 -1.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.612 -3.740 -3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.818 -4.936 -2.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.213 -5.181 -2.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.627 -4.748 -0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.396 -3.589 -1.467 1.00 0.00 H new ATOM 308 N ASN A 22 -8.247 0.539 -0.250 1.00 0.00 N ATOM 309 CA ASN A 22 -7.885 1.829 0.349 1.00 0.00 C ATOM 310 C ASN A 22 -6.661 2.471 -0.338 1.00 0.00 C ATOM 311 O ASN A 22 -5.530 2.405 0.152 1.00 0.00 O ATOM 312 CB ASN A 22 -7.734 1.647 1.872 1.00 0.00 C ATOM 313 CG ASN A 22 -7.606 2.965 2.626 1.00 0.00 C ATOM 314 OD1 ASN A 22 -7.381 4.033 2.071 1.00 0.00 O ATOM 315 ND2 ASN A 22 -7.756 2.934 3.930 1.00 0.00 N ATOM 0 H ASN A 22 -7.876 -0.258 0.267 1.00 0.00 H new ATOM 0 HA ASN A 22 -8.685 2.550 0.182 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.597 1.101 2.253 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.855 1.035 2.073 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.685 3.795 4.472 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.944 2.049 4.401 1.00 0.00 H new ATOM 322 N GLY A 23 -6.901 3.112 -1.487 1.00 0.00 N ATOM 323 CA GLY A 23 -5.881 3.830 -2.259 1.00 0.00 C ATOM 324 C GLY A 23 -5.271 5.034 -1.527 1.00 0.00 C ATOM 325 O GLY A 23 -4.109 5.362 -1.763 1.00 0.00 O ATOM 0 H GLY A 23 -7.827 3.147 -1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.083 3.135 -2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.324 4.173 -3.194 1.00 0.00 H new ATOM 329 N SER A 24 -6.003 5.658 -0.598 1.00 0.00 N ATOM 330 CA SER A 24 -5.522 6.808 0.189 1.00 0.00 C ATOM 331 C SER A 24 -4.452 6.407 1.211 1.00 0.00 C ATOM 332 O SER A 24 -3.415 7.063 1.314 1.00 0.00 O ATOM 333 CB SER A 24 -6.692 7.491 0.907 1.00 0.00 C ATOM 334 OG SER A 24 -7.674 7.917 -0.029 1.00 0.00 O ATOM 0 H SER A 24 -6.956 5.379 -0.366 1.00 0.00 H new ATOM 0 HA SER A 24 -5.065 7.505 -0.513 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.139 6.801 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.327 8.347 1.475 1.00 0.00 H new ATOM 0 HG SER A 24 -8.414 8.349 0.447 1.00 0.00 H new ATOM 340 N ASP A 25 -4.656 5.299 1.931 1.00 0.00 N ATOM 341 CA ASP A 25 -3.664 4.771 2.879 1.00 0.00 C ATOM 342 C ASP A 25 -2.452 4.153 2.157 1.00 0.00 C ATOM 343 O ASP A 25 -1.320 4.302 2.619 1.00 0.00 O ATOM 344 CB ASP A 25 -4.342 3.773 3.823 1.00 0.00 C ATOM 345 CG ASP A 25 -3.438 3.389 5.007 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.057 4.288 5.796 1.00 0.00 O ATOM 347 OD2 ASP A 25 -3.144 2.181 5.181 1.00 0.00 O ATOM 0 H ASP A 25 -5.509 4.743 1.875 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.271 5.597 3.471 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.269 4.204 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.611 2.875 3.267 1.00 0.00 H new ATOM 352 N LEU A 26 -2.661 3.553 0.977 1.00 0.00 N ATOM 353 CA LEU A 26 -1.574 3.129 0.087 1.00 0.00 C ATOM 354 C LEU A 26 -0.735 4.332 -0.381 1.00 0.00 C ATOM 355 O LEU A 26 0.491 4.287 -0.314 1.00 0.00 O ATOM 356 CB LEU A 26 -2.166 2.358 -1.107 1.00 0.00 C ATOM 357 CG LEU A 26 -1.137 2.010 -2.201 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.043 1.072 -1.697 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.846 1.356 -3.387 1.00 0.00 C ATOM 0 H LEU A 26 -3.592 3.348 0.613 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.902 2.469 0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.619 1.436 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.965 2.952 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.663 2.944 -2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.655 0.859 -2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.491 1.545 -0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.493 0.141 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.115 1.112 -4.158 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.343 0.444 -3.056 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.586 2.045 -3.794 1.00 0.00 H new ATOM 371 N GLN A 27 -1.371 5.421 -0.819 1.00 0.00 N ATOM 372 CA GLN A 27 -0.684 6.640 -1.251 1.00 0.00 C ATOM 373 C GLN A 27 0.142 7.252 -0.109 1.00 0.00 C ATOM 374 O GLN A 27 1.300 7.611 -0.326 1.00 0.00 O ATOM 375 CB GLN A 27 -1.726 7.615 -1.823 1.00 0.00 C ATOM 376 CG GLN A 27 -1.105 8.916 -2.341 1.00 0.00 C ATOM 377 CD GLN A 27 -2.138 9.777 -3.068 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.172 9.859 -4.289 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.038 10.427 -2.358 1.00 0.00 N ATOM 0 H GLN A 27 -2.387 5.482 -0.884 1.00 0.00 H new ATOM 0 HA GLN A 27 0.034 6.404 -2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.265 7.127 -2.635 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.458 7.850 -1.051 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.684 9.477 -1.507 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.282 8.684 -3.017 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.023 10.369 -1.340 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.749 10.988 -2.827 1.00 0.00 H new ATOM 388 N ARG A 28 -0.392 7.281 1.121 1.00 0.00 N ATOM 389 CA ARG A 28 0.341 7.700 2.331 1.00 0.00 C ATOM 390 C ARG A 28 1.538 6.789 2.632 1.00 0.00 C ATOM 391 O ARG A 28 2.626 7.286 2.919 1.00 0.00 O ATOM 392 CB ARG A 28 -0.648 7.772 3.508 1.00 0.00 C ATOM 393 CG ARG A 28 -0.017 8.364 4.779 1.00 0.00 C ATOM 394 CD ARG A 28 -1.057 8.461 5.902 1.00 0.00 C ATOM 395 NE ARG A 28 -0.463 8.993 7.146 1.00 0.00 N ATOM 396 CZ ARG A 28 -0.323 10.263 7.494 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.711 11.244 6.728 1.00 0.00 N ATOM 398 NH2 ARG A 28 0.218 10.573 8.637 1.00 0.00 N ATOM 0 H ARG A 28 -1.358 7.011 1.309 1.00 0.00 H new ATOM 0 HA ARG A 28 0.768 8.689 2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.507 8.377 3.218 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.021 6.771 3.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.817 7.741 5.101 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.388 9.353 4.564 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.877 9.105 5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.481 7.475 6.093 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.121 8.302 7.814 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.140 11.046 5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.585 12.209 7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.535 9.837 9.267 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.324 11.552 8.902 1.00 0.00 H new ATOM 412 N HIS A 29 1.376 5.471 2.509 1.00 0.00 N ATOM 413 CA HIS A 29 2.450 4.486 2.685 1.00 0.00 C ATOM 414 C HIS A 29 3.554 4.611 1.615 1.00 0.00 C ATOM 415 O HIS A 29 4.738 4.459 1.917 1.00 0.00 O ATOM 416 CB HIS A 29 1.820 3.086 2.690 1.00 0.00 C ATOM 417 CG HIS A 29 2.819 1.963 2.778 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.355 1.435 3.929 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.308 1.234 1.730 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.148 0.407 3.592 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.183 0.255 2.247 1.00 0.00 N ATOM 0 H HIS A 29 0.477 5.047 2.280 1.00 0.00 H new ATOM 0 HA HIS A 29 2.950 4.673 3.635 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.131 3.012 3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.229 2.962 1.783 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.180 1.768 4.877 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.067 1.382 0.688 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.684 -0.213 4.295 1.00 0.00 H new ATOM 429 N ILE A 30 3.203 4.941 0.371 1.00 0.00 N ATOM 430 CA ILE A 30 4.173 5.188 -0.705 1.00 0.00 C ATOM 431 C ILE A 30 4.919 6.510 -0.500 1.00 0.00 C ATOM 432 O ILE A 30 6.149 6.547 -0.559 1.00 0.00 O ATOM 433 CB ILE A 30 3.459 5.139 -2.071 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.051 3.690 -2.409 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.376 5.711 -3.160 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.042 3.635 -3.558 1.00 0.00 C ATOM 0 H ILE A 30 2.232 5.046 0.077 1.00 0.00 H new ATOM 0 HA ILE A 30 4.927 4.401 -0.682 1.00 0.00 H new ATOM 0 HB ILE A 30 2.555 5.746 -2.022 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.938 3.116 -2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.621 3.218 -1.525 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.865 5.673 -4.122 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.624 6.745 -2.921 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.291 5.121 -3.212 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.781 2.597 -3.764 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.144 4.186 -3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.481 4.083 -4.450 1.00 0.00 H new ATOM 448 N TRP A 31 4.192 7.585 -0.195 1.00 0.00 N ATOM 449 CA TRP A 31 4.775 8.873 0.204 1.00 0.00 C ATOM 450 C TRP A 31 5.740 8.744 1.395 1.00 0.00 C ATOM 451 O TRP A 31 6.703 9.502 1.497 1.00 0.00 O ATOM 452 CB TRP A 31 3.635 9.846 0.529 1.00 0.00 C ATOM 453 CG TRP A 31 2.920 10.445 -0.644 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.369 10.473 -1.921 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.639 11.148 -0.660 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.464 11.133 -2.718 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.381 11.586 -1.996 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.674 11.474 0.319 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.233 12.314 -2.342 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.486 12.203 -0.016 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.704 12.629 -1.341 1.00 0.00 C ATOM 0 H TRP A 31 3.172 7.590 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 31 5.371 9.252 -0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.904 9.323 1.145 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.039 10.657 1.134 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.298 10.042 -2.262 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.580 11.271 -3.722 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.827 11.160 1.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.071 12.628 -3.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.212 12.436 0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.589 13.197 -1.588 1.00 0.00 H new ATOM 472 N ALA A 32 5.543 7.747 2.260 1.00 0.00 N ATOM 473 CA ALA A 32 6.447 7.464 3.371 1.00 0.00 C ATOM 474 C ALA A 32 7.770 6.811 2.915 1.00 0.00 C ATOM 475 O ALA A 32 8.834 7.184 3.413 1.00 0.00 O ATOM 476 CB ALA A 32 5.708 6.598 4.394 1.00 0.00 C ATOM 0 H ALA A 32 4.747 7.111 2.207 1.00 0.00 H new ATOM 0 HA ALA A 32 6.738 8.408 3.832 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.371 6.378 5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.830 7.133 4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.396 5.666 3.924 1.00 0.00 H new ATOM 482 N HIS A 33 7.736 5.900 1.931 1.00 0.00 N ATOM 483 CA HIS A 33 8.949 5.364 1.290 1.00 0.00 C ATOM 484 C HIS A 33 9.723 6.450 0.521 1.00 0.00 C ATOM 485 O HIS A 33 10.955 6.487 0.558 1.00 0.00 O ATOM 486 CB HIS A 33 8.586 4.216 0.338 1.00 0.00 C ATOM 487 CG HIS A 33 8.127 2.952 1.015 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.908 2.109 1.772 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.915 2.339 0.855 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.193 1.011 2.059 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.965 1.081 1.491 1.00 0.00 N ATOM 0 H HIS A 33 6.869 5.514 1.557 1.00 0.00 H new ATOM 0 HA HIS A 33 9.596 4.991 2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.799 4.557 -0.335 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.455 3.986 -0.278 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.868 2.289 2.065 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.064 2.749 0.331 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.547 0.186 2.659 1.00 0.00 H new ATOM 499 N GLU A 34 9.009 7.377 -0.125 1.00 0.00 N ATOM 500 CA GLU A 34 9.573 8.563 -0.790 1.00 0.00 C ATOM 501 C GLU A 34 10.037 9.676 0.180 1.00 0.00 C ATOM 502 O GLU A 34 10.622 10.669 -0.259 1.00 0.00 O ATOM 503 CB GLU A 34 8.550 9.098 -1.810 1.00 0.00 C ATOM 504 CG GLU A 34 8.449 8.232 -3.074 1.00 0.00 C ATOM 505 CD GLU A 34 9.636 8.488 -4.030 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.728 7.900 -3.836 1.00 0.00 O ATOM 507 OE2 GLU A 34 9.494 9.309 -4.971 1.00 0.00 O ATOM 0 H GLU A 34 7.993 7.324 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 34 10.484 8.245 -1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.570 9.155 -1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.826 10.114 -2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.426 7.179 -2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.512 8.446 -3.589 1.00 0.00 H new ATOM 514 N GLY A 35 9.819 9.524 1.494 1.00 0.00 N ATOM 515 CA GLY A 35 10.283 10.462 2.526 1.00 0.00 C ATOM 516 C GLY A 35 9.579 11.829 2.516 1.00 0.00 C ATOM 517 O GLY A 35 10.177 12.833 2.911 1.00 0.00 O ATOM 0 H GLY A 35 9.305 8.730 1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.142 10.003 3.505 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.354 10.619 2.399 1.00 0.00 H new ATOM 521 N VAL A 36 8.332 11.886 2.034 1.00 0.00 N ATOM 522 CA VAL A 36 7.540 13.120 1.879 1.00 0.00 C ATOM 523 C VAL A 36 7.218 13.750 3.244 1.00 0.00 C ATOM 524 O VAL A 36 6.862 13.050 4.197 1.00 0.00 O ATOM 525 CB VAL A 36 6.248 12.835 1.082 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.383 14.083 0.874 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.567 12.263 -0.308 1.00 0.00 C ATOM 0 H VAL A 36 7.828 11.053 1.731 1.00 0.00 H new ATOM 0 HA VAL A 36 8.138 13.839 1.319 1.00 0.00 H new ATOM 0 HB VAL A 36 5.696 12.114 1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.490 13.817 0.308 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.091 14.489 1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.952 14.832 0.324 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.638 12.073 -0.845 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.169 12.979 -0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.121 11.331 -0.199 1.00 0.00 H new ATOM 537 N LYS A 37 7.339 15.082 3.327 1.00 0.00 N ATOM 538 CA LYS A 37 7.114 15.909 4.530 1.00 0.00 C ATOM 539 C LYS A 37 6.510 17.284 4.201 1.00 0.00 C ATOM 540 O LYS A 37 6.743 17.803 3.083 1.00 0.00 O ATOM 541 CB LYS A 37 8.423 16.026 5.338 1.00 0.00 C ATOM 542 CG LYS A 37 9.583 16.699 4.581 1.00 0.00 C ATOM 543 CD LYS A 37 10.847 16.756 5.452 1.00 0.00 C ATOM 544 CE LYS A 37 12.054 17.337 4.700 1.00 0.00 C ATOM 545 NZ LYS A 37 11.897 18.783 4.392 1.00 0.00 N ATOM 546 OXT LYS A 37 5.788 17.832 5.065 1.00 0.00 O ATOM 0 H LYS A 37 7.610 15.644 2.520 1.00 0.00 H new ATOM 0 HA LYS A 37 6.370 15.407 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.224 16.591 6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.736 15.028 5.644 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.793 16.147 3.665 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.294 17.708 4.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.648 17.362 6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.089 15.752 5.801 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.953 17.193 5.299 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.198 16.785 3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.739 19.123 3.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.055 18.922 3.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.787 19.317 5.278 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.672 -0.296 1.185 1.00 0.00 ZN