USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.107 (180deg=0) USER MOD Single : A 2 SER OG : rot -58:sc= 0.78 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 69:sc= 0.522 USER MOD Single : A 6 SER OG : rot 150:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -107:sc= -0.189 (180deg=-1.03) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 159:sc= -2.74! USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -1.26 (180deg=-1.71) USER MOD Single : A 32 GLN : amide:sc= -0.0313 X(o=-0.031,f=-0.076) USER MOD Single : A 36 THR OG1 : rot 12:sc= 0.102 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 68:sc= 0.65 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.715 -24.040 8.117 1.00 0.00 N ATOM 2 CA GLY A 1 -7.006 -24.187 6.859 1.00 0.00 C ATOM 3 C GLY A 1 -5.517 -24.398 7.054 1.00 0.00 C ATOM 4 O GLY A 1 -5.022 -24.375 8.181 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.516 -24.703 8.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.069 -24.245 8.906 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.069 -23.066 8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.420 -25.031 6.308 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.167 -23.298 6.249 1.00 0.00 H new ATOM 8 N SER A 2 -4.802 -24.607 5.954 1.00 0.00 N ATOM 9 CA SER A 2 -3.362 -24.829 6.009 1.00 0.00 C ATOM 10 C SER A 2 -2.617 -23.767 5.205 1.00 0.00 C ATOM 11 O SER A 2 -1.668 -24.071 4.483 1.00 0.00 O ATOM 12 CB SER A 2 -3.018 -26.221 5.476 1.00 0.00 C ATOM 13 OG SER A 2 -1.629 -26.480 5.585 1.00 0.00 O ATOM 0 H SER A 2 -5.196 -24.627 5.013 1.00 0.00 H new ATOM 0 HA SER A 2 -3.049 -24.758 7.051 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.576 -26.975 6.031 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.325 -26.301 4.433 1.00 0.00 H new ATOM 0 HG SER A 2 -1.129 -25.797 5.091 1.00 0.00 H new ATOM 19 N SER A 3 -3.056 -22.519 5.337 1.00 0.00 N ATOM 20 CA SER A 3 -2.435 -21.411 4.621 1.00 0.00 C ATOM 21 C SER A 3 -1.992 -20.318 5.589 1.00 0.00 C ATOM 22 O SER A 3 -2.769 -19.864 6.428 1.00 0.00 O ATOM 23 CB SER A 3 -3.407 -20.832 3.591 1.00 0.00 C ATOM 24 OG SER A 3 -3.593 -21.726 2.507 1.00 0.00 O ATOM 0 H SER A 3 -3.839 -22.250 5.933 1.00 0.00 H new ATOM 0 HA SER A 3 -1.555 -21.793 4.104 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.366 -20.627 4.066 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.025 -19.881 3.221 1.00 0.00 H new ATOM 0 HG SER A 3 -4.219 -21.334 1.863 1.00 0.00 H new ATOM 30 N GLY A 4 -0.736 -19.900 5.466 1.00 0.00 N ATOM 31 CA GLY A 4 -0.210 -18.865 6.336 1.00 0.00 C ATOM 32 C GLY A 4 0.641 -17.857 5.589 1.00 0.00 C ATOM 33 O GLY A 4 1.157 -18.149 4.510 1.00 0.00 O ATOM 0 H GLY A 4 -0.073 -20.260 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.037 -18.348 6.822 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.385 -19.325 7.124 1.00 0.00 H new ATOM 37 N SER A 5 0.788 -16.667 6.163 1.00 0.00 N ATOM 38 CA SER A 5 1.578 -15.611 5.542 1.00 0.00 C ATOM 39 C SER A 5 1.375 -15.598 4.030 1.00 0.00 C ATOM 40 O SER A 5 2.326 -15.432 3.266 1.00 0.00 O ATOM 41 CB SER A 5 3.062 -15.797 5.866 1.00 0.00 C ATOM 42 OG SER A 5 3.629 -16.834 5.085 1.00 0.00 O ATOM 0 H SER A 5 0.370 -16.410 7.057 1.00 0.00 H new ATOM 0 HA SER A 5 1.242 -14.656 5.945 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.597 -14.865 5.682 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.180 -16.029 6.925 1.00 0.00 H new ATOM 0 HG SER A 5 3.666 -16.554 4.147 1.00 0.00 H new ATOM 48 N SER A 6 0.128 -15.774 3.605 1.00 0.00 N ATOM 49 CA SER A 6 -0.202 -15.787 2.185 1.00 0.00 C ATOM 50 C SER A 6 -1.321 -14.796 1.878 1.00 0.00 C ATOM 51 O SER A 6 -2.207 -14.569 2.701 1.00 0.00 O ATOM 52 CB SER A 6 -0.617 -17.193 1.749 1.00 0.00 C ATOM 53 OG SER A 6 -1.696 -17.673 2.532 1.00 0.00 O ATOM 0 H SER A 6 -0.671 -15.910 4.224 1.00 0.00 H new ATOM 0 HA SER A 6 0.686 -15.489 1.628 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.904 -17.181 0.698 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.232 -17.871 1.840 1.00 0.00 H new ATOM 0 HG SER A 6 -2.243 -18.284 1.996 1.00 0.00 H new ATOM 59 N GLY A 7 -1.272 -14.209 0.686 1.00 0.00 N ATOM 60 CA GLY A 7 -2.286 -13.249 0.290 1.00 0.00 C ATOM 61 C GLY A 7 -3.693 -13.787 0.462 1.00 0.00 C ATOM 62 O GLY A 7 -3.904 -15.000 0.472 1.00 0.00 O ATOM 0 H GLY A 7 -0.549 -14.381 -0.012 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.173 -12.341 0.882 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.131 -12.971 -0.753 1.00 0.00 H new ATOM 66 N SER A 8 -4.658 -12.883 0.600 1.00 0.00 N ATOM 67 CA SER A 8 -6.051 -13.274 0.779 1.00 0.00 C ATOM 68 C SER A 8 -6.958 -12.505 -0.178 1.00 0.00 C ATOM 69 O SER A 8 -6.999 -11.276 -0.158 1.00 0.00 O ATOM 70 CB SER A 8 -6.490 -13.030 2.224 1.00 0.00 C ATOM 71 OG SER A 8 -7.863 -13.337 2.398 1.00 0.00 O ATOM 0 H SER A 8 -4.500 -11.875 0.591 1.00 0.00 H new ATOM 0 HA SER A 8 -6.136 -14.338 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.889 -13.641 2.898 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.310 -11.989 2.491 1.00 0.00 H new ATOM 0 HG SER A 8 -8.119 -13.174 3.330 1.00 0.00 H new ATOM 77 N GLY A 9 -7.684 -13.240 -1.014 1.00 0.00 N ATOM 78 CA GLY A 9 -8.580 -12.612 -1.967 1.00 0.00 C ATOM 79 C GLY A 9 -7.840 -11.800 -3.011 1.00 0.00 C ATOM 80 O GLY A 9 -6.741 -11.306 -2.758 1.00 0.00 O ATOM 0 H GLY A 9 -7.668 -14.259 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.174 -13.380 -2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.276 -11.964 -1.434 1.00 0.00 H new ATOM 84 N GLU A 10 -8.441 -11.663 -4.189 1.00 0.00 N ATOM 85 CA GLU A 10 -7.830 -10.908 -5.276 1.00 0.00 C ATOM 86 C GLU A 10 -8.463 -9.525 -5.401 1.00 0.00 C ATOM 87 O GLU A 10 -9.687 -9.390 -5.421 1.00 0.00 O ATOM 88 CB GLU A 10 -7.970 -11.667 -6.597 1.00 0.00 C ATOM 89 CG GLU A 10 -9.402 -12.055 -6.927 1.00 0.00 C ATOM 90 CD GLU A 10 -9.515 -12.808 -8.238 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.415 -12.163 -9.303 1.00 0.00 O ATOM 92 OE2 GLU A 10 -9.703 -14.042 -8.200 1.00 0.00 O ATOM 0 H GLU A 10 -9.351 -12.065 -4.415 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.771 -10.785 -5.048 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.574 -11.051 -7.404 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.359 -12.568 -6.555 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.802 -12.672 -6.122 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.016 -11.156 -6.975 1.00 0.00 H new ATOM 99 N LYS A 11 -7.622 -8.501 -5.486 1.00 0.00 N ATOM 100 CA LYS A 11 -8.097 -7.128 -5.610 1.00 0.00 C ATOM 101 C LYS A 11 -8.186 -6.714 -7.076 1.00 0.00 C ATOM 102 O LYS A 11 -7.424 -7.177 -7.924 1.00 0.00 O ATOM 103 CB LYS A 11 -7.167 -6.175 -4.856 1.00 0.00 C ATOM 104 CG LYS A 11 -7.095 -6.449 -3.364 1.00 0.00 C ATOM 105 CD LYS A 11 -8.304 -5.887 -2.635 1.00 0.00 C ATOM 106 CE LYS A 11 -8.183 -6.072 -1.130 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.452 -5.736 -0.426 1.00 0.00 N ATOM 0 H LYS A 11 -6.607 -8.596 -5.471 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.094 -7.074 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.165 -6.248 -5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.505 -5.151 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.033 -7.524 -3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.185 -6.008 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.408 -4.827 -2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.208 -6.381 -2.992 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.909 -7.104 -0.912 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.379 -5.442 -0.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.342 -4.832 0.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.223 -5.655 -1.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.679 -6.486 0.258 1.00 0.00 H new ATOM 121 N PRO A 12 -9.138 -5.820 -7.382 1.00 0.00 N ATOM 122 CA PRO A 12 -9.348 -5.322 -8.744 1.00 0.00 C ATOM 123 C PRO A 12 -8.212 -4.420 -9.214 1.00 0.00 C ATOM 124 O PRO A 12 -7.654 -4.619 -10.294 1.00 0.00 O ATOM 125 CB PRO A 12 -10.651 -4.527 -8.635 1.00 0.00 C ATOM 126 CG PRO A 12 -10.725 -4.115 -7.205 1.00 0.00 C ATOM 127 CD PRO A 12 -10.082 -5.225 -6.421 1.00 0.00 C ATOM 0 HA PRO A 12 -9.387 -6.133 -9.472 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.643 -3.661 -9.297 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.511 -5.135 -8.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.205 -3.171 -7.043 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.759 -3.966 -6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.570 -4.847 -5.536 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.817 -5.952 -6.077 1.00 0.00 H new ATOM 135 N TYR A 13 -7.873 -3.430 -8.396 1.00 0.00 N ATOM 136 CA TYR A 13 -6.804 -2.496 -8.729 1.00 0.00 C ATOM 137 C TYR A 13 -5.490 -2.918 -8.080 1.00 0.00 C ATOM 138 O TYR A 13 -5.463 -3.352 -6.928 1.00 0.00 O ATOM 139 CB TYR A 13 -7.176 -1.081 -8.281 1.00 0.00 C ATOM 140 CG TYR A 13 -8.604 -0.701 -8.600 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.970 -0.313 -9.883 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.587 -0.728 -7.618 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.274 0.037 -10.179 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.893 -0.382 -7.905 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.231 0.000 -9.187 1.00 0.00 C ATOM 146 OH TYR A 13 -12.531 0.347 -9.477 1.00 0.00 O ATOM 0 H TYR A 13 -8.323 -3.253 -7.498 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.673 -2.505 -9.811 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.018 -0.996 -7.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.504 -0.369 -8.760 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.223 -0.284 -10.662 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.325 -1.025 -6.613 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.542 0.338 -11.181 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.645 -0.410 -7.131 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.079 0.266 -8.669 1.00 0.00 H new ATOM 156 N LYS A 14 -4.399 -2.787 -8.828 1.00 0.00 N ATOM 157 CA LYS A 14 -3.079 -3.153 -8.328 1.00 0.00 C ATOM 158 C LYS A 14 -2.034 -2.124 -8.748 1.00 0.00 C ATOM 159 O LYS A 14 -2.020 -1.670 -9.892 1.00 0.00 O ATOM 160 CB LYS A 14 -2.682 -4.539 -8.842 1.00 0.00 C ATOM 161 CG LYS A 14 -3.587 -5.653 -8.346 1.00 0.00 C ATOM 162 CD LYS A 14 -4.765 -5.872 -9.280 1.00 0.00 C ATOM 163 CE LYS A 14 -4.442 -6.900 -10.354 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.636 -8.293 -9.864 1.00 0.00 N ATOM 0 H LYS A 14 -4.403 -2.430 -9.783 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.124 -3.176 -7.239 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.694 -4.530 -9.932 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.657 -4.751 -8.536 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.014 -6.576 -8.258 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.953 -5.409 -7.349 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.629 -6.204 -8.705 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.039 -4.927 -9.750 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.077 -6.729 -11.223 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.411 -6.771 -10.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.406 -8.964 -10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.012 -8.465 -9.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.626 -8.424 -9.575 1.00 0.00 H new ATOM 178 N CYS A 15 -1.159 -1.762 -7.816 1.00 0.00 N ATOM 179 CA CYS A 15 -0.109 -0.788 -8.089 1.00 0.00 C ATOM 180 C CYS A 15 0.890 -1.336 -9.104 1.00 0.00 C ATOM 181 O CYS A 15 1.042 -2.549 -9.250 1.00 0.00 O ATOM 182 CB CYS A 15 0.616 -0.412 -6.796 1.00 0.00 C ATOM 183 SG CYS A 15 1.734 1.017 -6.959 1.00 0.00 S ATOM 0 H CYS A 15 -1.156 -2.129 -6.864 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.575 0.104 -8.508 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.125 -0.194 -6.027 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.190 -1.272 -6.451 1.00 0.00 H new ATOM 188 N VAL A 16 1.569 -0.433 -9.805 1.00 0.00 N ATOM 189 CA VAL A 16 2.554 -0.824 -10.805 1.00 0.00 C ATOM 190 C VAL A 16 3.974 -0.644 -10.278 1.00 0.00 C ATOM 191 O VAL A 16 4.923 -1.209 -10.821 1.00 0.00 O ATOM 192 CB VAL A 16 2.392 -0.008 -12.102 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.732 1.454 -11.858 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.260 -0.589 -13.208 1.00 0.00 C ATOM 0 H VAL A 16 1.454 0.575 -9.698 1.00 0.00 H new ATOM 0 HA VAL A 16 2.382 -1.878 -11.024 1.00 0.00 H new ATOM 0 HB VAL A 16 1.351 -0.066 -12.420 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.612 2.015 -12.785 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.064 1.861 -11.098 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.764 1.535 -11.516 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.133 -0.001 -14.117 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.306 -0.563 -12.902 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.964 -1.620 -13.399 1.00 0.00 H new ATOM 204 N GLU A 17 4.110 0.145 -9.218 1.00 0.00 N ATOM 205 CA GLU A 17 5.414 0.399 -8.618 1.00 0.00 C ATOM 206 C GLU A 17 5.813 -0.737 -7.681 1.00 0.00 C ATOM 207 O GLU A 17 6.941 -1.229 -7.727 1.00 0.00 O ATOM 208 CB GLU A 17 5.399 1.725 -7.853 1.00 0.00 C ATOM 209 CG GLU A 17 5.443 2.948 -8.753 1.00 0.00 C ATOM 210 CD GLU A 17 6.852 3.306 -9.183 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.698 2.390 -9.263 1.00 0.00 O ATOM 212 OE2 GLU A 17 7.109 4.500 -9.440 1.00 0.00 O ATOM 0 H GLU A 17 3.334 0.619 -8.757 1.00 0.00 H new ATOM 0 HA GLU A 17 6.149 0.459 -9.421 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.500 1.769 -7.238 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.252 1.753 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.833 2.766 -9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.001 3.796 -8.230 1.00 0.00 H new ATOM 219 N CYS A 18 4.879 -1.149 -6.829 1.00 0.00 N ATOM 220 CA CYS A 18 5.131 -2.226 -5.880 1.00 0.00 C ATOM 221 C CYS A 18 4.348 -3.480 -6.259 1.00 0.00 C ATOM 222 O CYS A 18 4.873 -4.591 -6.208 1.00 0.00 O ATOM 223 CB CYS A 18 4.754 -1.785 -4.464 1.00 0.00 C ATOM 224 SG CYS A 18 3.134 -0.959 -4.350 1.00 0.00 S ATOM 0 H CYS A 18 3.941 -0.753 -6.777 1.00 0.00 H new ATOM 0 HA CYS A 18 6.195 -2.461 -5.910 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.752 -2.658 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.522 -1.109 -4.089 1.00 0.00 H new ATOM 229 N GLY A 19 3.088 -3.292 -6.640 1.00 0.00 N ATOM 230 CA GLY A 19 2.254 -4.415 -7.022 1.00 0.00 C ATOM 231 C GLY A 19 1.248 -4.782 -5.949 1.00 0.00 C ATOM 232 O GLY A 19 0.821 -5.933 -5.855 1.00 0.00 O ATOM 0 H GLY A 19 2.631 -2.382 -6.691 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.725 -4.174 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.886 -5.278 -7.233 1.00 0.00 H new ATOM 236 N LYS A 20 0.869 -3.802 -5.136 1.00 0.00 N ATOM 237 CA LYS A 20 -0.093 -4.027 -4.063 1.00 0.00 C ATOM 238 C LYS A 20 -1.522 -3.874 -4.572 1.00 0.00 C ATOM 239 O LYS A 20 -1.777 -3.134 -5.522 1.00 0.00 O ATOM 240 CB LYS A 20 0.158 -3.048 -2.913 1.00 0.00 C ATOM 241 CG LYS A 20 1.052 -3.608 -1.821 1.00 0.00 C ATOM 242 CD LYS A 20 2.452 -3.895 -2.339 1.00 0.00 C ATOM 243 CE LYS A 20 2.570 -5.317 -2.868 1.00 0.00 C ATOM 244 NZ LYS A 20 3.990 -5.744 -2.997 1.00 0.00 N ATOM 0 H LYS A 20 1.213 -2.844 -5.200 1.00 0.00 H new ATOM 0 HA LYS A 20 0.037 -5.047 -3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.611 -2.141 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.799 -2.761 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.107 -2.899 -0.995 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.614 -4.525 -1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.700 -3.189 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.176 -3.742 -1.538 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.045 -5.998 -2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.081 -5.385 -3.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.028 -6.718 -3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.485 -5.109 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.451 -5.704 -2.065 1.00 0.00 H new ATOM 258 N GLY A 21 -2.452 -4.578 -3.934 1.00 0.00 N ATOM 259 CA GLY A 21 -3.844 -4.505 -4.336 1.00 0.00 C ATOM 260 C GLY A 21 -4.657 -3.586 -3.447 1.00 0.00 C ATOM 261 O GLY A 21 -4.545 -3.637 -2.222 1.00 0.00 O ATOM 0 H GLY A 21 -2.266 -5.198 -3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.903 -4.155 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.278 -5.505 -4.314 1.00 0.00 H new ATOM 265 N TYR A 22 -5.477 -2.742 -4.064 1.00 0.00 N ATOM 266 CA TYR A 22 -6.310 -1.804 -3.320 1.00 0.00 C ATOM 267 C TYR A 22 -7.788 -2.024 -3.628 1.00 0.00 C ATOM 268 O TYR A 22 -8.204 -1.994 -4.786 1.00 0.00 O ATOM 269 CB TYR A 22 -5.916 -0.364 -3.655 1.00 0.00 C ATOM 270 CG TYR A 22 -4.560 0.034 -3.117 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.395 -0.503 -3.649 1.00 0.00 C ATOM 272 CD2 TYR A 22 -4.445 0.948 -2.077 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.154 -0.143 -3.161 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.208 1.315 -1.583 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.066 0.766 -2.127 1.00 0.00 C ATOM 276 OH TYR A 22 -0.831 1.129 -1.639 1.00 0.00 O ATOM 0 H TYR A 22 -5.583 -2.688 -5.077 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.150 -1.980 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.919 -0.238 -4.738 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.670 0.313 -3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.461 -1.215 -4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.337 1.379 -1.648 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.258 -0.571 -3.586 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.136 2.028 -0.775 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.903 1.988 -1.173 1.00 0.00 H new ATOM 286 N LYS A 23 -8.577 -2.245 -2.582 1.00 0.00 N ATOM 287 CA LYS A 23 -10.009 -2.468 -2.738 1.00 0.00 C ATOM 288 C LYS A 23 -10.641 -1.375 -3.593 1.00 0.00 C ATOM 289 O LYS A 23 -11.525 -1.644 -4.406 1.00 0.00 O ATOM 290 CB LYS A 23 -10.690 -2.516 -1.368 1.00 0.00 C ATOM 291 CG LYS A 23 -11.990 -3.302 -1.362 1.00 0.00 C ATOM 292 CD LYS A 23 -12.869 -2.916 -0.184 1.00 0.00 C ATOM 293 CE LYS A 23 -13.778 -1.746 -0.527 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.003 -0.503 -0.796 1.00 0.00 N ATOM 0 H LYS A 23 -8.248 -2.274 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.149 -3.425 -3.241 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.004 -2.959 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.889 -1.498 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.528 -3.124 -2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.771 -4.369 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.473 -3.772 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.242 -2.654 0.668 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.378 -1.996 -1.402 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.471 -1.571 0.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.637 0.320 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.247 -0.406 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.584 -0.554 -1.746 1.00 0.00 H new ATOM 308 N ARG A 24 -10.180 -0.143 -3.406 1.00 0.00 N ATOM 309 CA ARG A 24 -10.700 0.991 -4.161 1.00 0.00 C ATOM 310 C ARG A 24 -9.600 1.636 -4.999 1.00 0.00 C ATOM 311 O ARG A 24 -8.449 1.720 -4.572 1.00 0.00 O ATOM 312 CB ARG A 24 -11.308 2.027 -3.213 1.00 0.00 C ATOM 313 CG ARG A 24 -11.787 3.287 -3.915 1.00 0.00 C ATOM 314 CD ARG A 24 -12.642 4.145 -2.996 1.00 0.00 C ATOM 315 NE ARG A 24 -13.992 3.609 -2.846 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.966 3.815 -3.724 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.741 4.540 -4.811 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.169 3.294 -3.517 1.00 0.00 N ATOM 0 H ARG A 24 -9.447 0.096 -2.738 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.476 0.623 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.147 1.575 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.567 2.299 -2.462 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.927 3.863 -4.257 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.362 3.016 -4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.168 4.211 -2.017 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.696 5.159 -3.393 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.198 3.045 -2.021 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.818 4.941 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.491 4.697 -5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.346 2.735 -2.683 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.917 3.453 -4.192 1.00 0.00 H new ATOM 332 N ARG A 25 -9.963 2.089 -6.195 1.00 0.00 N ATOM 333 CA ARG A 25 -9.008 2.724 -7.094 1.00 0.00 C ATOM 334 C ARG A 25 -8.538 4.063 -6.530 1.00 0.00 C ATOM 335 O ARG A 25 -7.356 4.399 -6.605 1.00 0.00 O ATOM 336 CB ARG A 25 -9.634 2.932 -8.474 1.00 0.00 C ATOM 337 CG ARG A 25 -8.748 3.709 -9.434 1.00 0.00 C ATOM 338 CD ARG A 25 -7.736 2.803 -10.118 1.00 0.00 C ATOM 339 NE ARG A 25 -6.504 3.511 -10.451 1.00 0.00 N ATOM 340 CZ ARG A 25 -5.605 3.056 -11.317 1.00 0.00 C ATOM 341 NH1 ARG A 25 -5.802 1.899 -11.934 1.00 0.00 N ATOM 342 NH2 ARG A 25 -4.508 3.758 -11.568 1.00 0.00 N ATOM 0 H ARG A 25 -10.912 2.028 -6.563 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.145 2.066 -7.190 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.863 1.960 -8.910 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.581 3.460 -8.358 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.367 4.198 -10.186 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.224 4.496 -8.891 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.505 1.961 -9.466 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.174 2.391 -11.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.323 4.405 -9.994 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.645 1.357 -11.744 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.111 1.551 -12.599 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.353 4.649 -11.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.819 3.407 -12.233 1.00 0.00 H new ATOM 356 N LEU A 26 -9.472 4.822 -5.968 1.00 0.00 N ATOM 357 CA LEU A 26 -9.155 6.124 -5.392 1.00 0.00 C ATOM 358 C LEU A 26 -8.034 6.006 -4.364 1.00 0.00 C ATOM 359 O LEU A 26 -7.141 6.852 -4.305 1.00 0.00 O ATOM 360 CB LEU A 26 -10.398 6.732 -4.739 1.00 0.00 C ATOM 361 CG LEU A 26 -10.360 8.241 -4.499 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.077 8.636 -3.785 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.494 8.994 -5.815 1.00 0.00 C ATOM 0 H LEU A 26 -10.455 4.558 -5.899 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.819 6.777 -6.197 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.261 6.506 -5.366 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.560 6.236 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.203 8.509 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.068 9.714 -3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.023 8.124 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.219 8.354 -4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.465 10.067 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.672 8.720 -6.476 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.441 8.735 -6.288 1.00 0.00 H new ATOM 375 N ASP A 27 -8.085 4.951 -3.559 1.00 0.00 N ATOM 376 CA ASP A 27 -7.071 4.720 -2.536 1.00 0.00 C ATOM 377 C ASP A 27 -5.698 4.517 -3.168 1.00 0.00 C ATOM 378 O ASP A 27 -4.729 5.184 -2.801 1.00 0.00 O ATOM 379 CB ASP A 27 -7.441 3.503 -1.687 1.00 0.00 C ATOM 380 CG ASP A 27 -8.364 3.857 -0.538 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.446 4.421 -0.799 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.003 3.570 0.623 1.00 0.00 O ATOM 0 H ASP A 27 -8.817 4.242 -3.595 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.029 5.601 -1.895 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.922 2.756 -2.318 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.532 3.049 -1.292 1.00 0.00 H new ATOM 387 N LEU A 28 -5.620 3.592 -4.118 1.00 0.00 N ATOM 388 CA LEU A 28 -4.364 3.300 -4.800 1.00 0.00 C ATOM 389 C LEU A 28 -3.847 4.531 -5.538 1.00 0.00 C ATOM 390 O LEU A 28 -2.701 4.943 -5.352 1.00 0.00 O ATOM 391 CB LEU A 28 -4.552 2.144 -5.783 1.00 0.00 C ATOM 392 CG LEU A 28 -3.435 1.946 -6.809 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.389 0.978 -6.278 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.005 1.447 -8.129 1.00 0.00 C ATOM 0 H LEU A 28 -6.411 3.031 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.628 3.014 -4.048 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.661 1.222 -5.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.488 2.299 -6.320 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.954 2.908 -6.985 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.602 0.849 -7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.959 1.376 -5.359 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.856 0.015 -6.073 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.196 1.312 -8.847 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.512 0.495 -7.970 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.716 2.176 -8.517 1.00 0.00 H new ATOM 406 N ASP A 29 -4.698 5.115 -6.374 1.00 0.00 N ATOM 407 CA ASP A 29 -4.329 6.301 -7.138 1.00 0.00 C ATOM 408 C ASP A 29 -3.560 7.290 -6.267 1.00 0.00 C ATOM 409 O ASP A 29 -2.629 7.948 -6.732 1.00 0.00 O ATOM 410 CB ASP A 29 -5.576 6.972 -7.714 1.00 0.00 C ATOM 411 CG ASP A 29 -5.238 8.096 -8.673 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.378 7.886 -9.553 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.833 9.187 -8.543 1.00 0.00 O ATOM 0 H ASP A 29 -5.649 4.786 -6.540 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.683 5.988 -7.959 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.180 6.226 -8.231 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.183 7.364 -6.898 1.00 0.00 H new ATOM 418 N PHE A 30 -3.957 7.390 -5.003 1.00 0.00 N ATOM 419 CA PHE A 30 -3.307 8.301 -4.068 1.00 0.00 C ATOM 420 C PHE A 30 -2.042 7.673 -3.488 1.00 0.00 C ATOM 421 O PHE A 30 -1.119 8.376 -3.077 1.00 0.00 O ATOM 422 CB PHE A 30 -4.268 8.677 -2.938 1.00 0.00 C ATOM 423 CG PHE A 30 -4.030 10.052 -2.383 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.872 10.339 -1.679 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.966 11.058 -2.564 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.650 11.604 -1.167 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.750 12.324 -2.054 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.591 12.597 -1.354 1.00 0.00 C ATOM 0 H PHE A 30 -4.725 6.852 -4.603 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.027 9.203 -4.612 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.292 8.615 -3.306 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.174 7.948 -2.134 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.134 9.565 -1.528 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.874 10.850 -3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.742 11.815 -0.622 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.487 13.099 -2.203 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.421 13.586 -0.954 1.00 0.00 H new ATOM 438 N HIS A 31 -2.009 6.345 -3.456 1.00 0.00 N ATOM 439 CA HIS A 31 -0.859 5.621 -2.926 1.00 0.00 C ATOM 440 C HIS A 31 0.374 5.848 -3.797 1.00 0.00 C ATOM 441 O HIS A 31 1.469 6.085 -3.287 1.00 0.00 O ATOM 442 CB HIS A 31 -1.167 4.126 -2.838 1.00 0.00 C ATOM 443 CG HIS A 31 0.048 3.257 -2.943 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.927 3.061 -1.899 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.528 2.528 -3.978 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.895 2.251 -2.287 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.677 1.912 -3.544 1.00 0.00 N ATOM 0 H HIS A 31 -2.765 5.748 -3.791 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.651 6.001 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.669 3.922 -1.892 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.864 3.860 -3.633 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.843 3.477 -0.971 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.089 2.446 -4.962 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.725 1.922 -1.679 1.00 0.00 H new ATOM 455 N GLN A 32 0.186 5.773 -5.110 1.00 0.00 N ATOM 456 CA GLN A 32 1.284 5.968 -6.050 1.00 0.00 C ATOM 457 C GLN A 32 2.086 7.216 -5.698 1.00 0.00 C ATOM 458 O GLN A 32 3.237 7.363 -6.110 1.00 0.00 O ATOM 459 CB GLN A 32 0.747 6.079 -7.478 1.00 0.00 C ATOM 460 CG GLN A 32 0.250 4.759 -8.045 1.00 0.00 C ATOM 461 CD GLN A 32 -0.585 4.939 -9.298 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.282 5.781 -10.144 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.643 4.146 -9.424 1.00 0.00 N ATOM 0 H GLN A 32 -0.715 5.579 -5.547 1.00 0.00 H new ATOM 0 HA GLN A 32 1.944 5.103 -5.984 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.068 6.802 -7.496 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.534 6.469 -8.124 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.104 4.120 -8.271 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.342 4.243 -7.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.857 3.462 -8.698 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.242 4.221 -10.247 1.00 0.00 H new ATOM 472 N ARG A 33 1.471 8.113 -4.934 1.00 0.00 N ATOM 473 CA ARG A 33 2.128 9.350 -4.528 1.00 0.00 C ATOM 474 C ARG A 33 3.467 9.059 -3.857 1.00 0.00 C ATOM 475 O ARG A 33 4.460 9.742 -4.107 1.00 0.00 O ATOM 476 CB ARG A 33 1.229 10.141 -3.576 1.00 0.00 C ATOM 477 CG ARG A 33 -0.109 10.529 -4.183 1.00 0.00 C ATOM 478 CD ARG A 33 -0.036 11.881 -4.876 1.00 0.00 C ATOM 479 NE ARG A 33 0.801 11.839 -6.072 1.00 0.00 N ATOM 480 CZ ARG A 33 0.398 11.336 -7.233 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.825 10.837 -7.355 1.00 0.00 N ATOM 482 NH2 ARG A 33 1.217 11.333 -8.277 1.00 0.00 N ATOM 0 H ARG A 33 0.519 8.006 -4.584 1.00 0.00 H new ATOM 0 HA ARG A 33 2.311 9.946 -5.422 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.053 9.547 -2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.752 11.045 -3.263 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.419 9.768 -4.899 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.869 10.560 -3.402 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.041 12.203 -5.148 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.360 12.623 -4.182 1.00 0.00 H new ATOM 0 HE ARG A 33 1.747 12.217 -6.012 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.459 10.839 -6.556 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.132 10.451 -8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.158 11.717 -8.188 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.906 10.946 -9.168 1.00 0.00 H new ATOM 496 N VAL A 34 3.486 8.041 -3.002 1.00 0.00 N ATOM 497 CA VAL A 34 4.703 7.660 -2.295 1.00 0.00 C ATOM 498 C VAL A 34 5.777 7.185 -3.267 1.00 0.00 C ATOM 499 O VAL A 34 6.967 7.207 -2.952 1.00 0.00 O ATOM 500 CB VAL A 34 4.428 6.547 -1.266 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.365 6.989 -0.272 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.012 5.263 -1.968 1.00 0.00 C ATOM 0 H VAL A 34 2.673 7.466 -2.782 1.00 0.00 H new ATOM 0 HA VAL A 34 5.058 8.548 -1.772 1.00 0.00 H new ATOM 0 HB VAL A 34 5.348 6.351 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.184 6.190 0.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.707 7.880 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.441 7.214 -0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.822 4.488 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.106 5.442 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.810 4.938 -2.635 1.00 0.00 H new ATOM 512 N HIS A 35 5.349 6.755 -4.449 1.00 0.00 N ATOM 513 CA HIS A 35 6.275 6.275 -5.469 1.00 0.00 C ATOM 514 C HIS A 35 6.799 7.431 -6.315 1.00 0.00 C ATOM 515 O HIS A 35 7.945 7.416 -6.766 1.00 0.00 O ATOM 516 CB HIS A 35 5.590 5.242 -6.365 1.00 0.00 C ATOM 517 CG HIS A 35 5.332 3.934 -5.682 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.333 3.166 -5.124 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.178 3.259 -5.467 1.00 0.00 C ATOM 520 CE1 HIS A 35 5.806 2.076 -4.597 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.499 2.108 -4.792 1.00 0.00 N ATOM 0 H HIS A 35 4.367 6.729 -4.725 1.00 0.00 H new ATOM 0 HA HIS A 35 7.119 5.805 -4.965 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.643 5.651 -6.719 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.210 5.067 -7.244 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.325 3.403 -5.119 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.189 3.569 -5.770 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.350 1.292 -4.092 1.00 0.00 H new ATOM 529 N THR A 36 5.952 8.434 -6.528 1.00 0.00 N ATOM 530 CA THR A 36 6.329 9.597 -7.321 1.00 0.00 C ATOM 531 C THR A 36 7.155 10.579 -6.498 1.00 0.00 C ATOM 532 O THR A 36 8.077 11.212 -7.012 1.00 0.00 O ATOM 533 CB THR A 36 5.089 10.325 -7.874 1.00 0.00 C ATOM 534 OG1 THR A 36 4.119 10.498 -6.836 1.00 0.00 O ATOM 535 CG2 THR A 36 4.473 9.545 -9.026 1.00 0.00 C ATOM 0 H THR A 36 5.000 8.464 -6.162 1.00 0.00 H new ATOM 0 HA THR A 36 6.929 9.231 -8.154 1.00 0.00 H new ATOM 0 HB THR A 36 5.403 11.301 -8.243 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.527 10.291 -5.969 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.599 10.078 -9.400 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.205 9.440 -9.827 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.173 8.557 -8.677 1.00 0.00 H new ATOM 543 N GLY A 37 6.820 10.701 -5.217 1.00 0.00 N ATOM 544 CA GLY A 37 7.542 11.608 -4.344 1.00 0.00 C ATOM 545 C GLY A 37 7.685 12.994 -4.939 1.00 0.00 C ATOM 546 O GLY A 37 6.697 13.707 -5.113 1.00 0.00 O ATOM 0 H GLY A 37 6.061 10.188 -4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.023 11.678 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.532 11.200 -4.140 1.00 0.00 H new ATOM 550 N GLU A 38 8.919 13.378 -5.250 1.00 0.00 N ATOM 551 CA GLU A 38 9.188 14.691 -5.827 1.00 0.00 C ATOM 552 C GLU A 38 9.885 14.559 -7.178 1.00 0.00 C ATOM 553 O GLU A 38 11.106 14.687 -7.274 1.00 0.00 O ATOM 554 CB GLU A 38 10.048 15.524 -4.875 1.00 0.00 C ATOM 555 CG GLU A 38 10.111 16.997 -5.243 1.00 0.00 C ATOM 556 CD GLU A 38 10.748 17.843 -4.158 1.00 0.00 C ATOM 557 OE1 GLU A 38 11.572 17.303 -3.391 1.00 0.00 O ATOM 558 OE2 GLU A 38 10.423 19.046 -4.077 1.00 0.00 O ATOM 0 H GLU A 38 9.748 12.800 -5.112 1.00 0.00 H new ATOM 0 HA GLU A 38 8.234 15.196 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.653 15.427 -3.864 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.059 15.118 -4.863 1.00 0.00 H new ATOM 0 HG2 GLU A 38 10.677 17.113 -6.168 1.00 0.00 H new ATOM 0 HG3 GLU A 38 9.103 17.362 -5.438 1.00 0.00 H new ATOM 565 N LYS A 39 9.102 14.302 -8.219 1.00 0.00 N ATOM 566 CA LYS A 39 9.641 14.153 -9.566 1.00 0.00 C ATOM 567 C LYS A 39 8.545 14.322 -10.613 1.00 0.00 C ATOM 568 O LYS A 39 7.362 14.146 -10.322 1.00 0.00 O ATOM 569 CB LYS A 39 10.304 12.783 -9.723 1.00 0.00 C ATOM 570 CG LYS A 39 11.454 12.773 -10.716 1.00 0.00 C ATOM 571 CD LYS A 39 12.766 13.157 -10.053 1.00 0.00 C ATOM 572 CE LYS A 39 13.259 12.064 -9.117 1.00 0.00 C ATOM 573 NZ LYS A 39 14.643 12.328 -8.637 1.00 0.00 N ATOM 0 H LYS A 39 8.090 14.192 -8.156 1.00 0.00 H new ATOM 0 HA LYS A 39 10.388 14.932 -9.719 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.671 12.453 -8.751 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.553 12.060 -10.042 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.545 11.781 -11.158 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.240 13.466 -11.529 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.519 13.349 -10.818 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.635 14.084 -9.495 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.587 11.987 -8.262 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.230 11.104 -9.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.942 11.561 -8.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.289 12.376 -9.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.666 13.232 -8.123 1.00 0.00 H new ATOM 587 N LEU A 40 8.947 14.664 -11.833 1.00 0.00 N ATOM 588 CA LEU A 40 7.999 14.855 -12.924 1.00 0.00 C ATOM 589 C LEU A 40 8.082 13.708 -13.926 1.00 0.00 C ATOM 590 O LEU A 40 8.754 13.814 -14.952 1.00 0.00 O ATOM 591 CB LEU A 40 8.267 16.185 -13.631 1.00 0.00 C ATOM 592 CG LEU A 40 7.624 17.421 -13.002 1.00 0.00 C ATOM 593 CD1 LEU A 40 8.478 17.942 -11.856 1.00 0.00 C ATOM 594 CD2 LEU A 40 7.415 18.506 -14.049 1.00 0.00 C ATOM 0 H LEU A 40 9.922 14.814 -12.090 1.00 0.00 H new ATOM 0 HA LEU A 40 6.995 14.871 -12.501 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.345 16.341 -13.671 1.00 0.00 H new ATOM 0 HB3 LEU A 40 7.918 16.103 -14.661 1.00 0.00 H new ATOM 0 HG LEU A 40 6.650 17.137 -12.603 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.005 18.822 -11.420 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.576 17.168 -11.094 1.00 0.00 H new ATOM 0 HD13 LEU A 40 9.466 18.210 -12.231 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.956 19.378 -13.583 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.377 18.788 -14.478 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.762 18.130 -14.837 1.00 0.00 H new ATOM 606 N SER A 41 7.394 12.612 -13.622 1.00 0.00 N ATOM 607 CA SER A 41 7.392 11.444 -14.494 1.00 0.00 C ATOM 608 C SER A 41 5.965 11.026 -14.838 1.00 0.00 C ATOM 609 O SER A 41 5.175 10.690 -13.957 1.00 0.00 O ATOM 610 CB SER A 41 8.129 10.281 -13.827 1.00 0.00 C ATOM 611 OG SER A 41 9.533 10.422 -13.963 1.00 0.00 O ATOM 0 H SER A 41 6.831 12.509 -12.778 1.00 0.00 H new ATOM 0 HA SER A 41 7.908 11.710 -15.417 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.865 10.237 -12.770 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.810 9.340 -14.274 1.00 0.00 H new ATOM 0 HG SER A 41 9.981 9.667 -13.527 1.00 0.00 H new ATOM 617 N GLY A 42 5.643 11.049 -16.128 1.00 0.00 N ATOM 618 CA GLY A 42 4.313 10.671 -16.568 1.00 0.00 C ATOM 619 C GLY A 42 3.876 11.424 -17.808 1.00 0.00 C ATOM 620 O GLY A 42 2.935 12.218 -17.779 1.00 0.00 O ATOM 0 H GLY A 42 6.280 11.323 -16.876 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.292 9.600 -16.771 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.601 10.857 -15.764 1.00 0.00 H new ATOM 624 N PRO A 43 4.570 11.179 -18.930 1.00 0.00 N ATOM 625 CA PRO A 43 4.267 11.832 -20.207 1.00 0.00 C ATOM 626 C PRO A 43 2.947 11.355 -20.803 1.00 0.00 C ATOM 627 O PRO A 43 2.473 10.262 -20.491 1.00 0.00 O ATOM 628 CB PRO A 43 5.438 11.420 -21.102 1.00 0.00 C ATOM 629 CG PRO A 43 5.928 10.139 -20.520 1.00 0.00 C ATOM 630 CD PRO A 43 5.704 10.246 -19.037 1.00 0.00 C ATOM 0 HA PRO A 43 4.155 12.911 -20.097 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.119 11.288 -22.136 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.221 12.179 -21.104 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.387 9.289 -20.936 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.983 9.986 -20.745 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.471 9.277 -18.595 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.587 10.626 -18.524 1.00 0.00 H new ATOM 638 N SER A 44 2.358 12.181 -21.661 1.00 0.00 N ATOM 639 CA SER A 44 1.090 11.844 -22.299 1.00 0.00 C ATOM 640 C SER A 44 1.322 11.125 -23.624 1.00 0.00 C ATOM 641 O SER A 44 0.650 11.400 -24.618 1.00 0.00 O ATOM 642 CB SER A 44 0.259 13.108 -22.529 1.00 0.00 C ATOM 643 OG SER A 44 0.734 13.833 -23.651 1.00 0.00 O ATOM 0 H SER A 44 2.738 13.088 -21.931 1.00 0.00 H new ATOM 0 HA SER A 44 0.544 11.175 -21.634 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.786 12.837 -22.682 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.298 13.739 -21.641 1.00 0.00 H new ATOM 0 HG SER A 44 0.562 13.320 -24.468 1.00 0.00 H new ATOM 649 N SER A 45 2.280 10.204 -23.631 1.00 0.00 N ATOM 650 CA SER A 45 2.605 9.448 -24.835 1.00 0.00 C ATOM 651 C SER A 45 1.994 8.051 -24.780 1.00 0.00 C ATOM 652 O SER A 45 2.106 7.351 -23.775 1.00 0.00 O ATOM 653 CB SER A 45 4.122 9.346 -25.005 1.00 0.00 C ATOM 654 OG SER A 45 4.700 10.625 -25.198 1.00 0.00 O ATOM 0 H SER A 45 2.845 9.963 -22.817 1.00 0.00 H new ATOM 0 HA SER A 45 2.185 9.977 -25.691 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.559 8.875 -24.125 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.354 8.706 -25.857 1.00 0.00 H new ATOM 0 HG SER A 45 5.670 10.533 -25.302 1.00 0.00 H new ATOM 660 N GLY A 46 1.346 7.653 -25.871 1.00 0.00 N ATOM 661 CA GLY A 46 0.725 6.342 -25.928 1.00 0.00 C ATOM 662 C GLY A 46 1.684 5.267 -26.400 1.00 0.00 C ATOM 663 O GLY A 46 1.264 4.366 -27.125 1.00 0.00 O ATOM 0 H GLY A 46 1.240 8.215 -26.716 1.00 0.00 H new ATOM 0 HA2 GLY A 46 0.347 6.079 -24.940 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.134 6.379 -26.599 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 2.846 1.114 -4.991 1.00 0.00 ZN