USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 286 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 ASN : amide:sc= -0.794 K(o=-0.79,f=-3.5!) USER MOD Single : A 1 GLY N :NH3+ 147:sc= 0.00319 (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 -159:sc= 0.00915 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0626 USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.014) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.897 K(o=-0.9,f=-0.21) USER MOD Single : A 28 GLN : amide:sc= -0.136 K(o=-0.14,f=-2!) USER MOD Single : A 30 GLN : amide:sc=-0.00699 K(o=-0.007,f=-0.99) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -179:sc= 0 (180deg=-0.00161) USER MOD Single : A 34 THR OG1 : rot -65:sc= 1.2 USER MOD Single : A 36 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00396) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.443 -23.460 -5.506 1.00 0.00 N ATOM 2 CA GLY A 1 1.130 -23.694 -4.934 1.00 0.00 C ATOM 3 C GLY A 1 0.035 -22.949 -5.671 1.00 0.00 C ATOM 4 O GLY A 1 0.207 -21.788 -6.041 1.00 0.00 O ATOM 0 H1 GLY A 1 3.159 -23.478 -4.751 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.656 -24.203 -6.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.457 -22.532 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.914 -24.762 -4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.133 -23.388 -3.888 1.00 0.00 H new ATOM 8 N SER A 2 -1.093 -23.618 -5.886 1.00 0.00 N ATOM 9 CA SER A 2 -2.219 -23.013 -6.588 1.00 0.00 C ATOM 10 C SER A 2 -2.811 -21.865 -5.778 1.00 0.00 C ATOM 11 O SER A 2 -2.824 -20.718 -6.223 1.00 0.00 O ATOM 12 CB SER A 2 -3.295 -24.063 -6.869 1.00 0.00 C ATOM 13 OG SER A 2 -4.439 -23.474 -7.463 1.00 0.00 O ATOM 0 H SER A 2 -1.252 -24.579 -5.584 1.00 0.00 H new ATOM 0 HA SER A 2 -1.854 -22.615 -7.535 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.894 -24.832 -7.529 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.577 -24.557 -5.939 1.00 0.00 H new ATOM 0 HG SER A 2 -5.112 -24.166 -7.634 1.00 0.00 H new ATOM 19 N SER A 3 -3.301 -22.183 -4.584 1.00 0.00 N ATOM 20 CA SER A 3 -3.900 -21.179 -3.711 1.00 0.00 C ATOM 21 C SER A 3 -2.978 -20.861 -2.538 1.00 0.00 C ATOM 22 O SER A 3 -2.389 -21.758 -1.935 1.00 0.00 O ATOM 23 CB SER A 3 -5.254 -21.666 -3.193 1.00 0.00 C ATOM 24 OG SER A 3 -5.096 -22.741 -2.283 1.00 0.00 O ATOM 0 H SER A 3 -3.295 -23.127 -4.199 1.00 0.00 H new ATOM 0 HA SER A 3 -4.048 -20.269 -4.292 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.776 -20.844 -2.703 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.875 -21.983 -4.031 1.00 0.00 H new ATOM 0 HG SER A 3 -5.976 -23.033 -1.965 1.00 0.00 H new ATOM 30 N GLY A 4 -2.857 -19.576 -2.219 1.00 0.00 N ATOM 31 CA GLY A 4 -2.006 -19.160 -1.120 1.00 0.00 C ATOM 32 C GLY A 4 -1.816 -17.657 -1.070 1.00 0.00 C ATOM 33 O GLY A 4 -0.725 -17.153 -1.337 1.00 0.00 O ATOM 0 H GLY A 4 -3.334 -18.815 -2.703 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.440 -19.500 -0.180 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.033 -19.643 -1.215 1.00 0.00 H new ATOM 37 N SER A 5 -2.881 -16.938 -0.729 1.00 0.00 N ATOM 38 CA SER A 5 -2.828 -15.483 -0.650 1.00 0.00 C ATOM 39 C SER A 5 -3.734 -14.966 0.463 1.00 0.00 C ATOM 40 O SER A 5 -4.554 -15.706 1.005 1.00 0.00 O ATOM 41 CB SER A 5 -3.239 -14.864 -1.988 1.00 0.00 C ATOM 42 OG SER A 5 -2.453 -15.376 -3.050 1.00 0.00 O ATOM 0 H SER A 5 -3.791 -17.340 -0.503 1.00 0.00 H new ATOM 0 HA SER A 5 -1.802 -15.193 -0.423 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.292 -15.070 -2.179 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.129 -13.781 -1.940 1.00 0.00 H new ATOM 0 HG SER A 5 -2.486 -14.757 -3.809 1.00 0.00 H new ATOM 48 N SER A 6 -3.578 -13.689 0.798 1.00 0.00 N ATOM 49 CA SER A 6 -4.379 -13.072 1.849 1.00 0.00 C ATOM 50 C SER A 6 -5.441 -12.152 1.254 1.00 0.00 C ATOM 51 O SER A 6 -6.584 -12.130 1.708 1.00 0.00 O ATOM 52 CB SER A 6 -3.483 -12.283 2.806 1.00 0.00 C ATOM 53 OG SER A 6 -3.057 -11.066 2.218 1.00 0.00 O ATOM 0 H SER A 6 -2.905 -13.062 0.357 1.00 0.00 H new ATOM 0 HA SER A 6 -4.880 -13.866 2.403 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.025 -12.075 3.728 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.615 -12.884 3.075 1.00 0.00 H new ATOM 0 HG SER A 6 -2.487 -10.579 2.850 1.00 0.00 H new ATOM 59 N GLY A 7 -5.053 -11.394 0.233 1.00 0.00 N ATOM 60 CA GLY A 7 -5.982 -10.482 -0.409 1.00 0.00 C ATOM 61 C GLY A 7 -5.683 -10.291 -1.882 1.00 0.00 C ATOM 62 O GLY A 7 -4.526 -10.139 -2.272 1.00 0.00 O ATOM 0 H GLY A 7 -4.112 -11.395 -0.161 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.997 -10.862 -0.294 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.944 -9.516 0.094 1.00 0.00 H new ATOM 66 N GLU A 8 -6.728 -10.301 -2.703 1.00 0.00 N ATOM 67 CA GLU A 8 -6.570 -10.130 -4.143 1.00 0.00 C ATOM 68 C GLU A 8 -7.230 -8.837 -4.613 1.00 0.00 C ATOM 69 O GLU A 8 -7.983 -8.828 -5.587 1.00 0.00 O ATOM 70 CB GLU A 8 -7.171 -11.323 -4.889 1.00 0.00 C ATOM 71 CG GLU A 8 -6.571 -12.659 -4.486 1.00 0.00 C ATOM 72 CD GLU A 8 -5.187 -12.876 -5.067 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.988 -12.557 -6.258 1.00 0.00 O ATOM 74 OE2 GLU A 8 -4.304 -13.364 -4.332 1.00 0.00 O ATOM 0 H GLU A 8 -7.693 -10.426 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.504 -10.073 -4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.246 -11.348 -4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.030 -11.179 -5.960 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.518 -12.716 -3.399 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.229 -13.463 -4.815 1.00 0.00 H new ATOM 81 N LYS A 9 -6.943 -7.745 -3.912 1.00 0.00 N ATOM 82 CA LYS A 9 -7.506 -6.444 -4.256 1.00 0.00 C ATOM 83 C LYS A 9 -6.918 -5.926 -5.565 1.00 0.00 C ATOM 84 O LYS A 9 -5.823 -6.309 -5.977 1.00 0.00 O ATOM 85 CB LYS A 9 -7.243 -5.439 -3.133 1.00 0.00 C ATOM 86 CG LYS A 9 -8.153 -5.618 -1.931 1.00 0.00 C ATOM 87 CD LYS A 9 -7.550 -6.571 -0.912 1.00 0.00 C ATOM 88 CE LYS A 9 -8.622 -7.203 -0.037 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.348 -8.291 -0.749 1.00 0.00 N ATOM 0 H LYS A 9 -6.323 -7.735 -3.102 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.582 -6.563 -4.384 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.206 -5.531 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.366 -4.429 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.334 -4.650 -1.463 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.120 -5.999 -2.259 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.993 -7.353 -1.428 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.838 -6.033 -0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.163 -7.603 0.867 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.332 -6.438 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.323 -8.350 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.365 -8.087 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.864 -9.197 -0.585 1.00 0.00 H new ATOM 103 N PRO A 10 -7.661 -5.033 -6.235 1.00 0.00 N ATOM 104 CA PRO A 10 -7.233 -4.441 -7.506 1.00 0.00 C ATOM 105 C PRO A 10 -6.060 -3.482 -7.333 1.00 0.00 C ATOM 106 O PRO A 10 -5.448 -3.052 -8.311 1.00 0.00 O ATOM 107 CB PRO A 10 -8.476 -3.686 -7.983 1.00 0.00 C ATOM 108 CG PRO A 10 -9.234 -3.381 -6.738 1.00 0.00 C ATOM 109 CD PRO A 10 -8.977 -4.531 -5.804 1.00 0.00 C ATOM 0 HA PRO A 10 -6.881 -5.196 -8.209 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.205 -2.774 -8.515 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.068 -4.292 -8.669 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -8.901 -2.440 -6.299 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.299 -3.277 -6.945 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.963 -4.208 -4.763 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.747 -5.298 -5.889 1.00 0.00 H new ATOM 117 N TYR A 11 -5.752 -3.152 -6.084 1.00 0.00 N ATOM 118 CA TYR A 11 -4.653 -2.242 -5.783 1.00 0.00 C ATOM 119 C TYR A 11 -3.516 -2.975 -5.079 1.00 0.00 C ATOM 120 O TYR A 11 -3.647 -3.388 -3.927 1.00 0.00 O ATOM 121 CB TYR A 11 -5.145 -1.085 -4.912 1.00 0.00 C ATOM 122 CG TYR A 11 -6.409 -0.433 -5.428 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.363 0.494 -6.462 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.647 -0.744 -4.881 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.515 1.092 -6.936 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.804 -0.152 -5.349 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.733 0.766 -6.376 1.00 0.00 C ATOM 128 OH TYR A 11 -9.883 1.359 -6.845 1.00 0.00 O ATOM 0 H TYR A 11 -6.248 -3.501 -5.264 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.276 -1.844 -6.725 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.322 -1.452 -3.901 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.359 -0.332 -4.845 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.411 0.751 -6.903 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.706 -1.461 -4.076 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.462 1.811 -7.740 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.759 -0.407 -4.913 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.654 1.019 -6.344 1.00 0.00 H new ATOM 138 N SER A 12 -2.398 -3.132 -5.781 1.00 0.00 N ATOM 139 CA SER A 12 -1.237 -3.818 -5.226 1.00 0.00 C ATOM 140 C SER A 12 0.009 -2.943 -5.324 1.00 0.00 C ATOM 141 O SER A 12 0.098 -2.062 -6.180 1.00 0.00 O ATOM 142 CB SER A 12 -1.003 -5.141 -5.957 1.00 0.00 C ATOM 143 OG SER A 12 -0.740 -4.925 -7.332 1.00 0.00 O ATOM 0 H SER A 12 -2.272 -2.793 -6.735 1.00 0.00 H new ATOM 0 HA SER A 12 -1.435 -4.022 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.165 -5.668 -5.502 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.879 -5.780 -5.847 1.00 0.00 H new ATOM 0 HG SER A 12 -0.592 -5.786 -7.776 1.00 0.00 H new ATOM 149 N CYS A 13 0.970 -3.191 -4.440 1.00 0.00 N ATOM 150 CA CYS A 13 2.211 -2.427 -4.424 1.00 0.00 C ATOM 151 C CYS A 13 3.377 -3.273 -4.928 1.00 0.00 C ATOM 152 O CYS A 13 3.781 -4.240 -4.282 1.00 0.00 O ATOM 153 CB CYS A 13 2.507 -1.924 -3.010 1.00 0.00 C ATOM 154 SG CYS A 13 3.507 -0.402 -2.956 1.00 0.00 S ATOM 0 H CYS A 13 0.912 -3.916 -3.725 1.00 0.00 H new ATOM 0 HA CYS A 13 2.090 -1.572 -5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.563 -1.744 -2.495 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.027 -2.707 -2.459 1.00 0.00 H new ATOM 159 N ALA A 14 3.913 -2.902 -6.086 1.00 0.00 N ATOM 160 CA ALA A 14 5.033 -3.624 -6.676 1.00 0.00 C ATOM 161 C ALA A 14 6.338 -3.293 -5.960 1.00 0.00 C ATOM 162 O ALA A 14 7.414 -3.705 -6.391 1.00 0.00 O ATOM 163 CB ALA A 14 5.146 -3.302 -8.159 1.00 0.00 C ATOM 0 H ALA A 14 3.589 -2.105 -6.634 1.00 0.00 H new ATOM 0 HA ALA A 14 4.846 -4.692 -6.560 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.987 -3.848 -8.587 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.227 -3.595 -8.666 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.305 -2.231 -8.288 1.00 0.00 H new ATOM 169 N GLU A 15 6.234 -2.547 -4.865 1.00 0.00 N ATOM 170 CA GLU A 15 7.408 -2.160 -4.091 1.00 0.00 C ATOM 171 C GLU A 15 7.596 -3.083 -2.890 1.00 0.00 C ATOM 172 O GLU A 15 8.688 -3.599 -2.654 1.00 0.00 O ATOM 173 CB GLU A 15 7.279 -0.711 -3.618 1.00 0.00 C ATOM 174 CG GLU A 15 7.854 0.301 -4.595 1.00 0.00 C ATOM 175 CD GLU A 15 9.347 0.498 -4.420 1.00 0.00 C ATOM 176 OE1 GLU A 15 10.075 -0.513 -4.344 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.788 1.666 -4.360 1.00 0.00 O ATOM 0 H GLU A 15 5.350 -2.199 -4.494 1.00 0.00 H new ATOM 0 HA GLU A 15 8.282 -2.248 -4.736 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.226 -0.484 -3.451 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.784 -0.605 -2.658 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.652 -0.028 -5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.347 1.257 -4.462 1.00 0.00 H new ATOM 184 N CYS A 16 6.522 -3.286 -2.133 1.00 0.00 N ATOM 185 CA CYS A 16 6.567 -4.145 -0.956 1.00 0.00 C ATOM 186 C CYS A 16 5.626 -5.336 -1.116 1.00 0.00 C ATOM 187 O CYS A 16 5.588 -6.230 -0.270 1.00 0.00 O ATOM 188 CB CYS A 16 6.193 -3.350 0.296 1.00 0.00 C ATOM 189 SG CYS A 16 4.569 -2.530 0.199 1.00 0.00 S ATOM 0 H CYS A 16 5.610 -2.867 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 16 7.585 -4.520 -0.849 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.198 -4.021 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.959 -2.596 0.477 1.00 0.00 H new ATOM 194 N LYS A 17 4.867 -5.341 -2.207 1.00 0.00 N ATOM 195 CA LYS A 17 3.926 -6.421 -2.480 1.00 0.00 C ATOM 196 C LYS A 17 2.779 -6.411 -1.474 1.00 0.00 C ATOM 197 O LYS A 17 2.442 -7.443 -0.895 1.00 0.00 O ATOM 198 CB LYS A 17 4.644 -7.772 -2.438 1.00 0.00 C ATOM 199 CG LYS A 17 5.904 -7.818 -3.285 1.00 0.00 C ATOM 200 CD LYS A 17 5.577 -7.912 -4.766 1.00 0.00 C ATOM 201 CE LYS A 17 5.368 -9.354 -5.201 1.00 0.00 C ATOM 202 NZ LYS A 17 6.645 -9.999 -5.617 1.00 0.00 N ATOM 0 H LYS A 17 4.885 -4.609 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 17 3.512 -6.266 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.902 -8.005 -1.405 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.959 -8.549 -2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.501 -6.925 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.511 -8.674 -2.990 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.678 -7.333 -4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.386 -7.469 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.925 -9.920 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.659 -9.385 -6.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.460 -10.981 -5.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.055 -9.474 -6.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.313 -9.993 -4.820 1.00 0.00 H new ATOM 216 N GLU A 18 2.184 -5.240 -1.274 1.00 0.00 N ATOM 217 CA GLU A 18 1.075 -5.098 -0.338 1.00 0.00 C ATOM 218 C GLU A 18 -0.235 -4.851 -1.081 1.00 0.00 C ATOM 219 O GLU A 18 -0.241 -4.332 -2.198 1.00 0.00 O ATOM 220 CB GLU A 18 1.344 -3.950 0.637 1.00 0.00 C ATOM 221 CG GLU A 18 0.523 -4.030 1.913 1.00 0.00 C ATOM 222 CD GLU A 18 0.560 -5.408 2.545 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.674 -5.925 2.774 1.00 0.00 O ATOM 224 OE2 GLU A 18 -0.523 -5.969 2.810 1.00 0.00 O ATOM 0 H GLU A 18 2.451 -4.377 -1.747 1.00 0.00 H new ATOM 0 HA GLU A 18 0.986 -6.028 0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.403 -3.945 0.896 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.133 -3.004 0.138 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.897 -3.297 2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.511 -3.763 1.693 1.00 0.00 H new ATOM 231 N THR A 19 -1.345 -5.228 -0.454 1.00 0.00 N ATOM 232 CA THR A 19 -2.661 -5.049 -1.054 1.00 0.00 C ATOM 233 C THR A 19 -3.456 -3.971 -0.328 1.00 0.00 C ATOM 234 O THR A 19 -3.264 -3.743 0.867 1.00 0.00 O ATOM 235 CB THR A 19 -3.467 -6.362 -1.041 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.451 -6.933 0.272 1.00 0.00 O ATOM 237 CG2 THR A 19 -2.896 -7.358 -2.039 1.00 0.00 C ATOM 0 H THR A 19 -1.358 -5.660 0.470 1.00 0.00 H new ATOM 0 HA THR A 19 -2.498 -4.741 -2.087 1.00 0.00 H new ATOM 0 HB THR A 19 -4.494 -6.135 -1.326 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.967 -7.766 0.273 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.482 -8.277 -2.012 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.936 -6.932 -3.042 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.861 -7.580 -1.780 1.00 0.00 H new ATOM 245 N PHE A 20 -4.350 -3.310 -1.055 1.00 0.00 N ATOM 246 CA PHE A 20 -5.175 -2.254 -0.479 1.00 0.00 C ATOM 247 C PHE A 20 -6.614 -2.357 -0.974 1.00 0.00 C ATOM 248 O PHE A 20 -6.868 -2.818 -2.087 1.00 0.00 O ATOM 249 CB PHE A 20 -4.600 -0.880 -0.829 1.00 0.00 C ATOM 250 CG PHE A 20 -3.180 -0.691 -0.376 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.126 -1.166 -1.140 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.900 -0.038 0.813 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.819 -0.994 -0.725 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.594 0.138 1.233 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.553 -0.340 0.462 1.00 0.00 C ATOM 0 H PHE A 20 -4.522 -3.487 -2.045 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.173 -2.376 0.604 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.650 -0.738 -1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.223 -0.108 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.328 -1.676 -2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.711 0.338 1.419 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.006 -1.371 -1.328 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.389 0.648 2.162 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.468 -0.203 0.787 1.00 0.00 H new ATOM 265 N SER A 21 -7.553 -1.924 -0.139 1.00 0.00 N ATOM 266 CA SER A 21 -8.968 -1.971 -0.489 1.00 0.00 C ATOM 267 C SER A 21 -9.297 -0.939 -1.563 1.00 0.00 C ATOM 268 O SER A 21 -9.921 -1.257 -2.575 1.00 0.00 O ATOM 269 CB SER A 21 -9.830 -1.726 0.751 1.00 0.00 C ATOM 270 OG SER A 21 -11.180 -1.482 0.393 1.00 0.00 O ATOM 0 H SER A 21 -7.360 -1.537 0.785 1.00 0.00 H new ATOM 0 HA SER A 21 -9.186 -2.963 -0.884 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.776 -2.591 1.412 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.438 -0.875 1.308 1.00 0.00 H new ATOM 0 HG SER A 21 -11.711 -1.330 1.203 1.00 0.00 H new ATOM 276 N ASP A 22 -8.872 0.299 -1.334 1.00 0.00 N ATOM 277 CA ASP A 22 -9.119 1.380 -2.282 1.00 0.00 C ATOM 278 C ASP A 22 -7.808 2.010 -2.741 1.00 0.00 C ATOM 279 O ASP A 22 -6.767 1.828 -2.112 1.00 0.00 O ATOM 280 CB ASP A 22 -10.018 2.444 -1.651 1.00 0.00 C ATOM 281 CG ASP A 22 -11.365 1.889 -1.231 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.778 0.851 -1.788 1.00 0.00 O ATOM 283 OD2 ASP A 22 -12.007 2.494 -0.347 1.00 0.00 O ATOM 0 H ASP A 22 -8.355 0.579 -0.500 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.623 0.960 -3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.517 2.870 -0.782 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.169 3.256 -2.362 1.00 0.00 H new ATOM 288 N ASN A 23 -7.868 2.753 -3.841 1.00 0.00 N ATOM 289 CA ASN A 23 -6.685 3.409 -4.386 1.00 0.00 C ATOM 290 C ASN A 23 -6.112 4.412 -3.389 1.00 0.00 C ATOM 291 O ASN A 23 -4.929 4.365 -3.056 1.00 0.00 O ATOM 292 CB ASN A 23 -7.028 4.117 -5.698 1.00 0.00 C ATOM 293 CG ASN A 23 -8.216 5.049 -5.560 1.00 0.00 C ATOM 294 OD1 ASN A 23 -9.352 4.604 -5.394 1.00 0.00 O ATOM 295 ND2 ASN A 23 -7.958 6.350 -5.628 1.00 0.00 N ATOM 0 H ASN A 23 -8.723 2.916 -4.373 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.932 2.645 -4.579 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.162 4.685 -6.038 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.242 3.372 -6.464 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.717 7.026 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.001 6.674 -5.767 1.00 0.00 H new ATOM 302 N ASN A 24 -6.961 5.318 -2.915 1.00 0.00 N ATOM 303 CA ASN A 24 -6.540 6.333 -1.956 1.00 0.00 C ATOM 304 C ASN A 24 -5.540 5.756 -0.959 1.00 0.00 C ATOM 305 O ASN A 24 -4.417 6.247 -0.836 1.00 0.00 O ATOM 306 CB ASN A 24 -7.752 6.896 -1.212 1.00 0.00 C ATOM 307 CG ASN A 24 -8.941 7.116 -2.127 1.00 0.00 C ATOM 308 OD1 ASN A 24 -9.104 8.192 -2.704 1.00 0.00 O ATOM 309 ND2 ASN A 24 -9.780 6.096 -2.264 1.00 0.00 N ATOM 0 H ASN A 24 -7.945 5.370 -3.179 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.054 7.139 -2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.034 6.211 -0.412 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.479 7.841 -0.741 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.598 6.186 -2.866 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.606 5.222 -1.767 1.00 0.00 H new ATOM 316 N ARG A 25 -5.955 4.712 -0.249 1.00 0.00 N ATOM 317 CA ARG A 25 -5.096 4.069 0.738 1.00 0.00 C ATOM 318 C ARG A 25 -3.733 3.737 0.138 1.00 0.00 C ATOM 319 O ARG A 25 -2.699 3.920 0.782 1.00 0.00 O ATOM 320 CB ARG A 25 -5.757 2.794 1.267 1.00 0.00 C ATOM 321 CG ARG A 25 -6.628 3.023 2.491 1.00 0.00 C ATOM 322 CD ARG A 25 -5.831 2.873 3.777 1.00 0.00 C ATOM 323 NE ARG A 25 -6.596 3.296 4.948 1.00 0.00 N ATOM 324 CZ ARG A 25 -6.327 2.895 6.185 1.00 0.00 C ATOM 325 NH1 ARG A 25 -5.317 2.067 6.413 1.00 0.00 N ATOM 326 NH2 ARG A 25 -7.069 3.324 7.199 1.00 0.00 N ATOM 0 H ARG A 25 -6.881 4.293 -0.339 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.950 4.764 1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.365 2.355 0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.982 2.068 1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.065 4.021 2.447 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.455 2.313 2.489 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.530 1.832 3.897 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.917 3.463 3.708 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.379 3.934 4.808 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.744 1.736 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.113 1.761 7.364 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.846 3.962 7.028 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.862 3.016 8.149 1.00 0.00 H new ATOM 340 N LEU A 26 -3.739 3.248 -1.097 1.00 0.00 N ATOM 341 CA LEU A 26 -2.503 2.890 -1.784 1.00 0.00 C ATOM 342 C LEU A 26 -1.675 4.132 -2.099 1.00 0.00 C ATOM 343 O LEU A 26 -0.501 4.216 -1.740 1.00 0.00 O ATOM 344 CB LEU A 26 -2.815 2.130 -3.074 1.00 0.00 C ATOM 345 CG LEU A 26 -1.637 1.905 -4.022 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.876 0.645 -3.637 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.120 1.819 -5.462 1.00 0.00 C ATOM 0 H LEU A 26 -4.586 3.090 -1.643 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.922 2.247 -1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.232 1.159 -2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.591 2.673 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.960 2.755 -3.937 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.041 0.501 -4.323 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.497 0.745 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.544 -0.215 -3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.268 1.659 -6.123 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.818 0.988 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.620 2.748 -5.734 1.00 0.00 H new ATOM 359 N VAL A 27 -2.297 5.096 -2.771 1.00 0.00 N ATOM 360 CA VAL A 27 -1.620 6.335 -3.132 1.00 0.00 C ATOM 361 C VAL A 27 -0.880 6.925 -1.937 1.00 0.00 C ATOM 362 O VAL A 27 0.278 7.328 -2.049 1.00 0.00 O ATOM 363 CB VAL A 27 -2.613 7.381 -3.674 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.893 8.678 -4.009 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.345 6.838 -4.892 1.00 0.00 C ATOM 0 H VAL A 27 -3.269 5.042 -3.076 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.903 6.087 -3.914 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.350 7.593 -2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.611 9.404 -4.390 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.419 9.073 -3.111 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.133 8.487 -4.766 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.042 7.589 -5.262 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.623 6.597 -5.673 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.894 5.938 -4.615 1.00 0.00 H new ATOM 375 N GLN A 28 -1.556 6.973 -0.794 1.00 0.00 N ATOM 376 CA GLN A 28 -0.962 7.514 0.423 1.00 0.00 C ATOM 377 C GLN A 28 0.215 6.659 0.881 1.00 0.00 C ATOM 378 O GLN A 28 1.238 7.181 1.326 1.00 0.00 O ATOM 379 CB GLN A 28 -2.010 7.597 1.534 1.00 0.00 C ATOM 380 CG GLN A 28 -3.197 8.480 1.185 1.00 0.00 C ATOM 381 CD GLN A 28 -4.409 8.196 2.051 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.637 7.060 2.466 1.00 0.00 O ATOM 383 NE2 GLN A 28 -5.194 9.231 2.328 1.00 0.00 N ATOM 0 H GLN A 28 -2.515 6.644 -0.685 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.595 8.517 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.369 6.593 1.760 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.538 7.978 2.440 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.912 9.526 1.297 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.460 8.331 0.138 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.967 10.156 1.963 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -6.024 9.101 2.906 1.00 0.00 H new ATOM 392 N HIS A 29 0.064 5.344 0.768 1.00 0.00 N ATOM 393 CA HIS A 29 1.115 4.416 1.171 1.00 0.00 C ATOM 394 C HIS A 29 2.328 4.539 0.254 1.00 0.00 C ATOM 395 O HIS A 29 3.470 4.436 0.703 1.00 0.00 O ATOM 396 CB HIS A 29 0.591 2.980 1.153 1.00 0.00 C ATOM 397 CG HIS A 29 1.675 1.947 1.097 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.252 1.399 2.223 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.286 1.362 0.040 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.172 0.523 1.862 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.212 0.481 0.542 1.00 0.00 N ATOM 0 H HIS A 29 -0.776 4.896 0.401 1.00 0.00 H new ATOM 0 HA HIS A 29 1.421 4.670 2.186 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.014 2.812 2.044 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.066 2.852 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.007 1.634 3.185 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.083 1.553 -1.003 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.787 -0.060 2.532 1.00 0.00 H new ATOM 409 N GLN A 30 2.073 4.758 -1.032 1.00 0.00 N ATOM 410 CA GLN A 30 3.144 4.893 -2.011 1.00 0.00 C ATOM 411 C GLN A 30 4.136 5.972 -1.588 1.00 0.00 C ATOM 412 O GLN A 30 5.328 5.886 -1.886 1.00 0.00 O ATOM 413 CB GLN A 30 2.567 5.226 -3.388 1.00 0.00 C ATOM 414 CG GLN A 30 2.186 4.000 -4.201 1.00 0.00 C ATOM 415 CD GLN A 30 1.779 4.344 -5.620 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.249 5.327 -6.193 1.00 0.00 O ATOM 417 NE2 GLN A 30 0.899 3.533 -6.197 1.00 0.00 N ATOM 0 H GLN A 30 1.134 4.846 -1.420 1.00 0.00 H new ATOM 0 HA GLN A 30 3.672 3.941 -2.067 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.686 5.855 -3.261 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.298 5.810 -3.947 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.029 3.309 -4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.364 3.482 -3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.535 2.729 -5.686 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.588 3.714 -7.151 1.00 0.00 H new ATOM 426 N LYS A 31 3.636 6.988 -0.892 1.00 0.00 N ATOM 427 CA LYS A 31 4.477 8.084 -0.427 1.00 0.00 C ATOM 428 C LYS A 31 5.525 7.584 0.563 1.00 0.00 C ATOM 429 O LYS A 31 6.593 8.178 0.703 1.00 0.00 O ATOM 430 CB LYS A 31 3.620 9.170 0.227 1.00 0.00 C ATOM 431 CG LYS A 31 2.975 10.118 -0.768 1.00 0.00 C ATOM 432 CD LYS A 31 2.114 11.158 -0.071 1.00 0.00 C ATOM 433 CE LYS A 31 1.587 12.193 -1.053 1.00 0.00 C ATOM 434 NZ LYS A 31 0.385 12.896 -0.525 1.00 0.00 N ATOM 0 H LYS A 31 2.652 7.075 -0.638 1.00 0.00 H new ATOM 0 HA LYS A 31 4.991 8.506 -1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.840 8.696 0.822 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.240 9.745 0.914 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.749 10.617 -1.351 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.364 9.550 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.277 10.666 0.425 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.697 11.654 0.705 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.369 12.921 -1.267 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.338 11.706 -1.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.056 13.593 -1.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.370 12.204 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.629 13.382 0.361 1.00 0.00 H new ATOM 448 N MET A 32 5.212 6.487 1.245 1.00 0.00 N ATOM 449 CA MET A 32 6.128 5.906 2.219 1.00 0.00 C ATOM 450 C MET A 32 7.252 5.146 1.522 1.00 0.00 C ATOM 451 O MET A 32 8.156 4.620 2.173 1.00 0.00 O ATOM 452 CB MET A 32 5.374 4.969 3.165 1.00 0.00 C ATOM 453 CG MET A 32 4.777 5.676 4.371 1.00 0.00 C ATOM 454 SD MET A 32 4.150 4.526 5.610 1.00 0.00 S ATOM 455 CE MET A 32 2.384 4.765 5.431 1.00 0.00 C ATOM 0 H MET A 32 4.331 5.983 1.141 1.00 0.00 H new ATOM 0 HA MET A 32 6.567 6.719 2.798 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.576 4.473 2.613 1.00 0.00 H new ATOM 0 HB3 MET A 32 6.054 4.190 3.510 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.535 6.315 4.824 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.967 6.327 4.042 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.857 4.133 6.146 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.137 5.810 5.620 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.081 4.498 4.418 1.00 0.00 H new ATOM 465 N HIS A 33 7.190 5.091 0.196 1.00 0.00 N ATOM 466 CA HIS A 33 8.204 4.395 -0.589 1.00 0.00 C ATOM 467 C HIS A 33 9.140 5.389 -1.270 1.00 0.00 C ATOM 468 O HIS A 33 9.799 5.062 -2.258 1.00 0.00 O ATOM 469 CB HIS A 33 7.542 3.500 -1.637 1.00 0.00 C ATOM 470 CG HIS A 33 7.160 2.149 -1.116 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.082 1.226 -0.671 1.00 0.00 N ATOM 472 CD2 HIS A 33 5.946 1.568 -0.969 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.452 0.134 -0.274 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.155 0.317 -0.444 1.00 0.00 N ATOM 0 H HIS A 33 6.449 5.520 -0.358 1.00 0.00 H new ATOM 0 HA HIS A 33 8.791 3.775 0.089 1.00 0.00 H new ATOM 0 HB2 HIS A 33 6.651 3.999 -2.018 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.223 3.376 -2.479 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.092 1.364 -0.651 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.991 2.007 -1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.918 -0.756 0.122 1.00 0.00 H new ATOM 482 N THR A 34 9.195 6.605 -0.736 1.00 0.00 N ATOM 483 CA THR A 34 10.049 7.647 -1.292 1.00 0.00 C ATOM 484 C THR A 34 11.027 8.172 -0.248 1.00 0.00 C ATOM 485 O THR A 34 10.726 8.190 0.946 1.00 0.00 O ATOM 486 CB THR A 34 9.217 8.823 -1.838 1.00 0.00 C ATOM 487 OG1 THR A 34 8.452 9.413 -0.781 1.00 0.00 O ATOM 488 CG2 THR A 34 8.286 8.359 -2.947 1.00 0.00 C ATOM 0 H THR A 34 8.658 6.893 0.082 1.00 0.00 H new ATOM 0 HA THR A 34 10.607 7.195 -2.112 1.00 0.00 H new ATOM 0 HB THR A 34 9.902 9.565 -2.248 1.00 0.00 H new ATOM 0 HG1 THR A 34 7.788 8.768 -0.458 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.709 9.207 -3.316 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.873 7.937 -3.762 1.00 0.00 H new ATOM 0 HG23 THR A 34 7.607 7.600 -2.558 1.00 0.00 H new ATOM 496 N VAL A 35 12.200 8.600 -0.705 1.00 0.00 N ATOM 497 CA VAL A 35 13.222 9.128 0.190 1.00 0.00 C ATOM 498 C VAL A 35 13.811 10.426 -0.352 1.00 0.00 C ATOM 499 O VAL A 35 14.300 10.475 -1.480 1.00 0.00 O ATOM 500 CB VAL A 35 14.360 8.112 0.404 1.00 0.00 C ATOM 501 CG1 VAL A 35 15.088 7.842 -0.904 1.00 0.00 C ATOM 502 CG2 VAL A 35 15.326 8.610 1.469 1.00 0.00 C ATOM 0 H VAL A 35 12.465 8.591 -1.690 1.00 0.00 H new ATOM 0 HA VAL A 35 12.735 9.324 1.145 1.00 0.00 H new ATOM 0 HB VAL A 35 13.926 7.174 0.750 1.00 0.00 H new ATOM 0 HG11 VAL A 35 15.888 7.122 -0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 35 14.387 7.438 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 35 15.511 8.772 -1.283 1.00 0.00 H new ATOM 0 HG21 VAL A 35 16.123 7.880 1.607 1.00 0.00 H new ATOM 0 HG22 VAL A 35 15.755 9.561 1.155 1.00 0.00 H new ATOM 0 HG23 VAL A 35 14.792 8.746 2.409 1.00 0.00 H new ATOM 512 N LYS A 36 13.760 11.476 0.460 1.00 0.00 N ATOM 513 CA LYS A 36 14.289 12.776 0.065 1.00 0.00 C ATOM 514 C LYS A 36 15.793 12.849 0.309 1.00 0.00 C ATOM 515 O LYS A 36 16.560 13.207 -0.584 1.00 0.00 O ATOM 516 CB LYS A 36 13.582 13.894 0.835 1.00 0.00 C ATOM 517 CG LYS A 36 12.214 14.246 0.276 1.00 0.00 C ATOM 518 CD LYS A 36 11.303 14.817 1.350 1.00 0.00 C ATOM 519 CE LYS A 36 9.893 15.039 0.825 1.00 0.00 C ATOM 520 NZ LYS A 36 9.140 13.760 0.700 1.00 0.00 N ATOM 0 H LYS A 36 13.357 11.452 1.397 1.00 0.00 H new ATOM 0 HA LYS A 36 14.105 12.905 -1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.473 13.594 1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.210 14.785 0.824 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.325 14.970 -0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.756 13.356 -0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.272 14.137 2.202 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.711 15.761 1.710 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.358 15.712 1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 36 9.940 15.529 -0.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 8.168 13.958 0.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.609 13.148 0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 9.116 13.280 1.622 1.00 0.00 H new ATOM 534 N SER A 37 16.208 12.505 1.525 1.00 0.00 N ATOM 535 CA SER A 37 17.620 12.534 1.887 1.00 0.00 C ATOM 536 C SER A 37 18.309 11.233 1.488 1.00 0.00 C ATOM 537 O SER A 37 17.721 10.155 1.568 1.00 0.00 O ATOM 538 CB SER A 37 17.778 12.768 3.391 1.00 0.00 C ATOM 539 OG SER A 37 17.072 13.925 3.804 1.00 0.00 O ATOM 0 H SER A 37 15.586 12.203 2.275 1.00 0.00 H new ATOM 0 HA SER A 37 18.092 13.355 1.347 1.00 0.00 H new ATOM 0 HB2 SER A 37 17.411 11.900 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 37 18.835 12.876 3.636 1.00 0.00 H new ATOM 0 HG SER A 37 17.187 14.052 4.769 1.00 0.00 H new ATOM 545 N GLY A 38 19.563 11.342 1.058 1.00 0.00 N ATOM 546 CA GLY A 38 20.313 10.168 0.652 1.00 0.00 C ATOM 547 C GLY A 38 19.529 9.276 -0.289 1.00 0.00 C ATOM 548 O GLY A 38 19.077 8.192 0.081 1.00 0.00 O ATOM 0 H GLY A 38 20.072 12.223 0.984 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.237 10.481 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.596 9.598 1.537 1.00 0.00 H new ATOM 552 N PRO A 39 19.357 9.733 -1.538 1.00 0.00 N ATOM 553 CA PRO A 39 18.621 8.984 -2.561 1.00 0.00 C ATOM 554 C PRO A 39 19.368 7.735 -3.016 1.00 0.00 C ATOM 555 O PRO A 39 20.559 7.791 -3.325 1.00 0.00 O ATOM 556 CB PRO A 39 18.498 9.984 -3.714 1.00 0.00 C ATOM 557 CG PRO A 39 19.649 10.913 -3.533 1.00 0.00 C ATOM 558 CD PRO A 39 19.869 11.016 -2.049 1.00 0.00 C ATOM 0 HA PRO A 39 17.663 8.621 -2.189 1.00 0.00 H new ATOM 0 HB2 PRO A 39 18.543 9.482 -4.680 1.00 0.00 H new ATOM 0 HB3 PRO A 39 17.548 10.518 -3.676 1.00 0.00 H new ATOM 0 HG2 PRO A 39 20.539 10.533 -4.034 1.00 0.00 H new ATOM 0 HG3 PRO A 39 19.433 11.890 -3.964 1.00 0.00 H new ATOM 0 HD2 PRO A 39 20.923 11.153 -1.808 1.00 0.00 H new ATOM 0 HD3 PRO A 39 19.332 11.862 -1.621 1.00 0.00 H new ATOM 566 N SER A 40 18.662 6.610 -3.056 1.00 0.00 N ATOM 567 CA SER A 40 19.261 5.346 -3.471 1.00 0.00 C ATOM 568 C SER A 40 18.190 4.367 -3.941 1.00 0.00 C ATOM 569 O SER A 40 17.196 4.139 -3.252 1.00 0.00 O ATOM 570 CB SER A 40 20.058 4.733 -2.318 1.00 0.00 C ATOM 571 OG SER A 40 20.864 3.659 -2.771 1.00 0.00 O ATOM 0 H SER A 40 17.675 6.547 -2.806 1.00 0.00 H new ATOM 0 HA SER A 40 19.936 5.547 -4.303 1.00 0.00 H new ATOM 0 HB2 SER A 40 20.687 5.496 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 40 19.374 4.379 -1.547 1.00 0.00 H new ATOM 0 HG SER A 40 21.365 3.285 -2.016 1.00 0.00 H new ATOM 577 N SER A 41 18.401 3.790 -5.120 1.00 0.00 N ATOM 578 CA SER A 41 17.453 2.838 -5.686 1.00 0.00 C ATOM 579 C SER A 41 18.100 2.027 -6.805 1.00 0.00 C ATOM 580 O SER A 41 18.573 2.582 -7.796 1.00 0.00 O ATOM 581 CB SER A 41 16.220 3.569 -6.219 1.00 0.00 C ATOM 582 OG SER A 41 15.445 2.723 -7.052 1.00 0.00 O ATOM 0 H SER A 41 19.220 3.965 -5.702 1.00 0.00 H new ATOM 0 HA SER A 41 17.147 2.154 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.612 3.919 -5.385 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.530 4.451 -6.779 1.00 0.00 H new ATOM 0 HG SER A 41 14.662 3.214 -7.378 1.00 0.00 H new ATOM 588 N GLY A 42 18.118 0.708 -6.638 1.00 0.00 N ATOM 589 CA GLY A 42 18.709 -0.159 -7.640 1.00 0.00 C ATOM 590 C GLY A 42 19.992 0.409 -8.214 1.00 0.00 C ATOM 591 O GLY A 42 20.921 -0.355 -8.474 1.00 0.00 O ATOM 0 H GLY A 42 17.734 0.225 -5.826 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.913 -1.134 -7.198 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.993 -0.318 -8.446 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.461 -0.537 -0.791 1.00 0.00 ZN