USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 278 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00228 USER MOD Single : A 5 SER OG : rot 48:sc= 0.751 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -174:sc= -0.0902 (180deg=-0.153) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.2 K(o=-1.2,f=-5.6!) USER MOD Single : A 30 GLN : amide:sc= -0.0469 K(o=-0.047,f=-0.97) USER MOD Single : A 32 THR OG1 : rot -68:sc= 0.542 USER MOD Single : A 34 THR OG1 : rot 50:sc= 0.717 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 -26.316 3.641 -13.932 1.00 0.00 N ATOM 2 CA GLY A 1 -25.355 3.220 -12.930 1.00 0.00 C ATOM 3 C GLY A 1 -24.534 2.028 -13.379 1.00 0.00 C ATOM 4 O GLY A 1 -24.834 0.889 -13.020 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.852 4.459 -13.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.815 3.907 -14.803 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.971 2.859 -14.135 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.688 4.051 -12.699 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.881 2.969 -12.009 1.00 0.00 H new ATOM 8 N SER A 2 -23.496 2.288 -14.167 1.00 0.00 N ATOM 9 CA SER A 2 -22.633 1.227 -14.670 1.00 0.00 C ATOM 10 C SER A 2 -21.568 0.859 -13.642 1.00 0.00 C ATOM 11 O SER A 2 -20.486 1.445 -13.615 1.00 0.00 O ATOM 12 CB SER A 2 -21.967 1.659 -15.978 1.00 0.00 C ATOM 13 OG SER A 2 -21.456 0.541 -16.684 1.00 0.00 O ATOM 0 H SER A 2 -23.232 3.225 -14.471 1.00 0.00 H new ATOM 0 HA SER A 2 -23.251 0.349 -14.858 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.689 2.187 -16.600 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.159 2.359 -15.764 1.00 0.00 H new ATOM 0 HG SER A 2 -21.037 0.844 -17.517 1.00 0.00 H new ATOM 19 N SER A 3 -21.883 -0.116 -12.795 1.00 0.00 N ATOM 20 CA SER A 3 -20.956 -0.561 -11.761 1.00 0.00 C ATOM 21 C SER A 3 -21.429 -1.869 -11.133 1.00 0.00 C ATOM 22 O SER A 3 -22.625 -2.150 -11.085 1.00 0.00 O ATOM 23 CB SER A 3 -20.810 0.513 -10.681 1.00 0.00 C ATOM 24 OG SER A 3 -20.176 -0.008 -9.526 1.00 0.00 O ATOM 0 H SER A 3 -22.774 -0.613 -12.805 1.00 0.00 H new ATOM 0 HA SER A 3 -19.986 -0.732 -12.227 1.00 0.00 H new ATOM 0 HB2 SER A 3 -20.231 1.350 -11.072 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.793 0.902 -10.416 1.00 0.00 H new ATOM 0 HG SER A 3 -20.093 0.698 -8.852 1.00 0.00 H new ATOM 30 N GLY A 4 -20.478 -2.665 -10.653 1.00 0.00 N ATOM 31 CA GLY A 4 -20.816 -3.934 -10.035 1.00 0.00 C ATOM 32 C GLY A 4 -19.615 -4.607 -9.400 1.00 0.00 C ATOM 33 O GLY A 4 -18.688 -3.937 -8.946 1.00 0.00 O ATOM 0 H GLY A 4 -19.480 -2.454 -10.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.582 -3.773 -9.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -21.246 -4.597 -10.786 1.00 0.00 H new ATOM 37 N SER A 5 -19.633 -5.936 -9.366 1.00 0.00 N ATOM 38 CA SER A 5 -18.540 -6.700 -8.777 1.00 0.00 C ATOM 39 C SER A 5 -17.257 -6.524 -9.584 1.00 0.00 C ATOM 40 O SER A 5 -17.080 -7.144 -10.632 1.00 0.00 O ATOM 41 CB SER A 5 -18.909 -8.183 -8.702 1.00 0.00 C ATOM 42 OG SER A 5 -19.209 -8.699 -9.987 1.00 0.00 O ATOM 0 H SER A 5 -20.392 -6.505 -9.739 1.00 0.00 H new ATOM 0 HA SER A 5 -18.369 -6.324 -7.768 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.084 -8.745 -8.265 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.768 -8.314 -8.044 1.00 0.00 H new ATOM 0 HG SER A 5 -18.513 -8.425 -10.620 1.00 0.00 H new ATOM 48 N SER A 6 -16.366 -5.672 -9.087 1.00 0.00 N ATOM 49 CA SER A 6 -15.100 -5.410 -9.762 1.00 0.00 C ATOM 50 C SER A 6 -13.951 -6.129 -9.062 1.00 0.00 C ATOM 51 O SER A 6 -13.164 -6.829 -9.696 1.00 0.00 O ATOM 52 CB SER A 6 -14.824 -3.906 -9.806 1.00 0.00 C ATOM 53 OG SER A 6 -13.567 -3.636 -10.403 1.00 0.00 O ATOM 0 H SER A 6 -16.497 -5.152 -8.220 1.00 0.00 H new ATOM 0 HA SER A 6 -15.175 -5.789 -10.781 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.612 -3.405 -10.368 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.845 -3.499 -8.795 1.00 0.00 H new ATOM 0 HG SER A 6 -13.414 -2.668 -10.421 1.00 0.00 H new ATOM 59 N GLY A 7 -13.863 -5.951 -7.747 1.00 0.00 N ATOM 60 CA GLY A 7 -12.808 -6.588 -6.981 1.00 0.00 C ATOM 61 C GLY A 7 -12.886 -6.261 -5.503 1.00 0.00 C ATOM 62 O GLY A 7 -12.500 -7.071 -4.661 1.00 0.00 O ATOM 0 H GLY A 7 -14.504 -5.377 -7.199 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.868 -7.668 -7.115 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.840 -6.272 -7.369 1.00 0.00 H new ATOM 66 N GLU A 8 -13.387 -5.071 -5.187 1.00 0.00 N ATOM 67 CA GLU A 8 -13.511 -4.639 -3.800 1.00 0.00 C ATOM 68 C GLU A 8 -12.143 -4.558 -3.130 1.00 0.00 C ATOM 69 O GLU A 8 -11.949 -5.064 -2.024 1.00 0.00 O ATOM 70 CB GLU A 8 -14.416 -5.598 -3.023 1.00 0.00 C ATOM 71 CG GLU A 8 -15.899 -5.340 -3.232 1.00 0.00 C ATOM 72 CD GLU A 8 -16.756 -5.946 -2.139 1.00 0.00 C ATOM 73 OE1 GLU A 8 -16.615 -7.160 -1.879 1.00 0.00 O ATOM 74 OE2 GLU A 8 -17.568 -5.209 -1.543 1.00 0.00 O ATOM 0 H GLU A 8 -13.713 -4.389 -5.872 1.00 0.00 H new ATOM 0 HA GLU A 8 -13.957 -3.645 -3.795 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -14.188 -6.621 -3.322 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -14.188 -5.518 -1.960 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -16.075 -4.265 -3.272 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -16.203 -5.749 -4.196 1.00 0.00 H new ATOM 81 N LYS A 9 -11.195 -3.920 -3.808 1.00 0.00 N ATOM 82 CA LYS A 9 -9.844 -3.771 -3.281 1.00 0.00 C ATOM 83 C LYS A 9 -9.873 -3.239 -1.852 1.00 0.00 C ATOM 84 O LYS A 9 -10.148 -2.064 -1.607 1.00 0.00 O ATOM 85 CB LYS A 9 -9.028 -2.830 -4.170 1.00 0.00 C ATOM 86 CG LYS A 9 -8.996 -3.248 -5.630 1.00 0.00 C ATOM 87 CD LYS A 9 -8.392 -2.165 -6.507 1.00 0.00 C ATOM 88 CE LYS A 9 -8.398 -2.567 -7.974 1.00 0.00 C ATOM 89 NZ LYS A 9 -7.531 -3.751 -8.228 1.00 0.00 N ATOM 0 H LYS A 9 -11.338 -3.497 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 9 -9.373 -4.754 -3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.443 -1.825 -4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.007 -2.781 -3.792 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.418 -4.166 -5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.008 -3.469 -5.968 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.952 -1.239 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.369 -1.965 -6.188 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.418 -2.791 -8.285 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.056 -1.729 -8.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.481 -3.932 -9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.575 -3.566 -7.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.931 -4.583 -7.749 1.00 0.00 H new ATOM 103 N PRO A 10 -9.582 -4.122 -0.885 1.00 0.00 N ATOM 104 CA PRO A 10 -9.566 -3.762 0.536 1.00 0.00 C ATOM 105 C PRO A 10 -8.402 -2.843 0.889 1.00 0.00 C ATOM 106 O PRO A 10 -8.376 -2.243 1.964 1.00 0.00 O ATOM 107 CB PRO A 10 -9.415 -5.112 1.242 1.00 0.00 C ATOM 108 CG PRO A 10 -8.746 -5.990 0.241 1.00 0.00 C ATOM 109 CD PRO A 10 -9.245 -5.538 -1.104 1.00 0.00 C ATOM 0 HA PRO A 10 -10.460 -3.211 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.818 -5.020 2.149 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.384 -5.515 1.537 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.662 -5.900 0.306 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -8.990 -7.038 0.416 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.484 -5.655 -1.875 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.114 -6.113 -1.424 1.00 0.00 H new ATOM 117 N TYR A 11 -7.442 -2.737 -0.022 1.00 0.00 N ATOM 118 CA TYR A 11 -6.273 -1.891 0.194 1.00 0.00 C ATOM 119 C TYR A 11 -6.387 -0.592 -0.597 1.00 0.00 C ATOM 120 O TYR A 11 -6.620 -0.607 -1.805 1.00 0.00 O ATOM 121 CB TYR A 11 -4.998 -2.635 -0.207 1.00 0.00 C ATOM 122 CG TYR A 11 -4.885 -4.014 0.404 1.00 0.00 C ATOM 123 CD1 TYR A 11 -5.486 -5.113 -0.198 1.00 0.00 C ATOM 124 CD2 TYR A 11 -4.177 -4.218 1.582 1.00 0.00 C ATOM 125 CE1 TYR A 11 -5.385 -6.374 0.356 1.00 0.00 C ATOM 126 CE2 TYR A 11 -4.070 -5.476 2.142 1.00 0.00 C ATOM 127 CZ TYR A 11 -4.676 -6.551 1.526 1.00 0.00 C ATOM 128 OH TYR A 11 -4.573 -7.806 2.082 1.00 0.00 O ATOM 0 H TYR A 11 -7.449 -3.226 -0.917 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.225 -1.646 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.965 -2.724 -1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.133 -2.043 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.041 -4.979 -1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.702 -3.379 2.068 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -5.859 -7.217 -0.124 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -3.515 -5.617 3.057 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.040 -7.757 2.903 1.00 0.00 H new ATOM 138 N GLU A 12 -6.220 0.531 0.095 1.00 0.00 N ATOM 139 CA GLU A 12 -6.304 1.840 -0.542 1.00 0.00 C ATOM 140 C GLU A 12 -5.118 2.714 -0.148 1.00 0.00 C ATOM 141 O GLU A 12 -4.645 2.664 0.988 1.00 0.00 O ATOM 142 CB GLU A 12 -7.613 2.535 -0.160 1.00 0.00 C ATOM 143 CG GLU A 12 -8.762 2.233 -1.108 1.00 0.00 C ATOM 144 CD GLU A 12 -9.559 1.013 -0.690 1.00 0.00 C ATOM 145 OE1 GLU A 12 -9.578 0.702 0.519 1.00 0.00 O ATOM 146 OE2 GLU A 12 -10.163 0.369 -1.573 1.00 0.00 O ATOM 0 H GLU A 12 -6.026 0.560 1.096 1.00 0.00 H new ATOM 0 HA GLU A 12 -6.281 1.692 -1.622 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.895 2.231 0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.448 3.612 -0.134 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.425 3.097 -1.155 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.368 2.078 -2.112 1.00 0.00 H new ATOM 153 N CYS A 13 -4.640 3.515 -1.095 1.00 0.00 N ATOM 154 CA CYS A 13 -3.508 4.401 -0.849 1.00 0.00 C ATOM 155 C CYS A 13 -3.938 5.622 -0.041 1.00 0.00 C ATOM 156 O CYS A 13 -4.840 6.360 -0.440 1.00 0.00 O ATOM 157 CB CYS A 13 -2.885 4.846 -2.173 1.00 0.00 C ATOM 158 SG CYS A 13 -1.217 5.558 -2.008 1.00 0.00 S ATOM 0 H CYS A 13 -5.019 3.569 -2.040 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.765 3.849 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.838 3.990 -2.846 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.538 5.583 -2.640 1.00 0.00 H new ATOM 163 N THR A 14 -3.287 5.829 1.099 1.00 0.00 N ATOM 164 CA THR A 14 -3.601 6.959 1.965 1.00 0.00 C ATOM 165 C THR A 14 -2.773 8.184 1.592 1.00 0.00 C ATOM 166 O THR A 14 -2.482 9.029 2.438 1.00 0.00 O ATOM 167 CB THR A 14 -3.353 6.618 3.446 1.00 0.00 C ATOM 168 OG1 THR A 14 -1.979 6.269 3.646 1.00 0.00 O ATOM 169 CG2 THR A 14 -4.244 5.468 3.893 1.00 0.00 C ATOM 0 H THR A 14 -2.538 5.228 1.445 1.00 0.00 H new ATOM 0 HA THR A 14 -4.659 7.181 1.823 1.00 0.00 H new ATOM 0 HB THR A 14 -3.594 7.497 4.043 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.830 6.055 4.591 1.00 0.00 H new ATOM 0 HG21 THR A 14 -4.051 5.245 4.942 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.290 5.748 3.768 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.030 4.586 3.289 1.00 0.00 H new ATOM 177 N ASP A 15 -2.398 8.274 0.321 1.00 0.00 N ATOM 178 CA ASP A 15 -1.605 9.397 -0.165 1.00 0.00 C ATOM 179 C ASP A 15 -2.318 10.111 -1.310 1.00 0.00 C ATOM 180 O ASP A 15 -2.266 11.336 -1.420 1.00 0.00 O ATOM 181 CB ASP A 15 -0.228 8.916 -0.625 1.00 0.00 C ATOM 182 CG ASP A 15 0.799 8.952 0.489 1.00 0.00 C ATOM 183 OD1 ASP A 15 1.384 10.031 0.723 1.00 0.00 O ATOM 184 OD2 ASP A 15 1.019 7.901 1.127 1.00 0.00 O ATOM 0 H ASP A 15 -2.631 7.582 -0.392 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.478 10.103 0.656 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.311 7.898 -1.006 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.114 9.539 -1.451 1.00 0.00 H new ATOM 189 N CYS A 16 -2.981 9.336 -2.161 1.00 0.00 N ATOM 190 CA CYS A 16 -3.703 9.892 -3.299 1.00 0.00 C ATOM 191 C CYS A 16 -5.155 9.422 -3.305 1.00 0.00 C ATOM 192 O CYS A 16 -6.055 10.157 -3.710 1.00 0.00 O ATOM 193 CB CYS A 16 -3.020 9.491 -4.608 1.00 0.00 C ATOM 194 SG CYS A 16 -2.918 7.691 -4.872 1.00 0.00 S ATOM 0 H CYS A 16 -3.033 8.320 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.692 10.978 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.562 9.939 -5.441 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.013 9.907 -4.622 1.00 0.00 H new ATOM 199 N GLY A 17 -5.375 8.192 -2.852 1.00 0.00 N ATOM 200 CA GLY A 17 -6.718 7.644 -2.813 1.00 0.00 C ATOM 201 C GLY A 17 -6.907 6.500 -3.789 1.00 0.00 C ATOM 202 O GLY A 17 -8.026 6.216 -4.216 1.00 0.00 O ATOM 0 H GLY A 17 -4.647 7.565 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.935 7.296 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.435 8.433 -3.039 1.00 0.00 H new ATOM 206 N LYS A 18 -5.809 5.841 -4.145 1.00 0.00 N ATOM 207 CA LYS A 18 -5.857 4.721 -5.077 1.00 0.00 C ATOM 208 C LYS A 18 -6.302 3.444 -4.372 1.00 0.00 C ATOM 209 O LYS A 18 -6.579 3.451 -3.173 1.00 0.00 O ATOM 210 CB LYS A 18 -4.485 4.509 -5.722 1.00 0.00 C ATOM 211 CG LYS A 18 -4.290 5.291 -7.009 1.00 0.00 C ATOM 212 CD LYS A 18 -3.002 4.896 -7.712 1.00 0.00 C ATOM 213 CE LYS A 18 -2.762 5.742 -8.953 1.00 0.00 C ATOM 214 NZ LYS A 18 -1.863 5.060 -9.925 1.00 0.00 N ATOM 0 H LYS A 18 -4.875 6.064 -3.802 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.584 4.958 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.710 4.797 -5.011 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.350 3.447 -5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.136 5.117 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.272 6.358 -6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.163 5.008 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.047 3.843 -7.991 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.716 5.961 -9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.324 6.697 -8.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.725 5.669 -10.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.944 4.873 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.292 4.160 -10.223 1.00 0.00 H new ATOM 228 N ALA A 19 -6.366 2.350 -5.123 1.00 0.00 N ATOM 229 CA ALA A 19 -6.774 1.066 -4.568 1.00 0.00 C ATOM 230 C ALA A 19 -5.960 -0.075 -5.170 1.00 0.00 C ATOM 231 O ALA A 19 -5.376 0.065 -6.244 1.00 0.00 O ATOM 232 CB ALA A 19 -8.260 0.837 -4.803 1.00 0.00 C ATOM 0 H ALA A 19 -6.140 2.327 -6.117 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.586 1.086 -3.495 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.551 -0.126 -4.383 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.831 1.630 -4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.464 0.842 -5.874 1.00 0.00 H new ATOM 238 N PHE A 20 -5.926 -1.204 -4.470 1.00 0.00 N ATOM 239 CA PHE A 20 -5.182 -2.369 -4.934 1.00 0.00 C ATOM 240 C PHE A 20 -5.715 -3.647 -4.291 1.00 0.00 C ATOM 241 O PHE A 20 -5.623 -3.829 -3.078 1.00 0.00 O ATOM 242 CB PHE A 20 -3.693 -2.209 -4.618 1.00 0.00 C ATOM 243 CG PHE A 20 -3.102 -0.934 -5.148 1.00 0.00 C ATOM 244 CD1 PHE A 20 -3.359 0.276 -4.525 1.00 0.00 C ATOM 245 CD2 PHE A 20 -2.289 -0.946 -6.271 1.00 0.00 C ATOM 246 CE1 PHE A 20 -2.816 1.451 -5.010 1.00 0.00 C ATOM 247 CE2 PHE A 20 -1.743 0.225 -6.760 1.00 0.00 C ATOM 248 CZ PHE A 20 -2.008 1.425 -6.130 1.00 0.00 C ATOM 0 H PHE A 20 -6.405 -1.337 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.312 -2.445 -6.014 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.553 -2.243 -3.538 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -3.148 -3.055 -5.037 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -3.991 0.302 -3.650 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.080 -1.881 -6.769 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.023 2.388 -4.514 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.109 0.202 -7.634 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.584 2.342 -6.512 1.00 0.00 H new ATOM 258 N GLY A 21 -6.273 -4.528 -5.115 1.00 0.00 N ATOM 259 CA GLY A 21 -6.814 -5.777 -4.610 1.00 0.00 C ATOM 260 C GLY A 21 -5.794 -6.573 -3.821 1.00 0.00 C ATOM 261 O GLY A 21 -6.144 -7.526 -3.123 1.00 0.00 O ATOM 0 H GLY A 21 -6.360 -4.400 -6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.675 -5.566 -3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.172 -6.378 -5.445 1.00 0.00 H new ATOM 265 N LEU A 22 -4.528 -6.184 -3.931 1.00 0.00 N ATOM 266 CA LEU A 22 -3.453 -6.870 -3.223 1.00 0.00 C ATOM 267 C LEU A 22 -2.774 -5.935 -2.227 1.00 0.00 C ATOM 268 O LEU A 22 -2.987 -4.722 -2.252 1.00 0.00 O ATOM 269 CB LEU A 22 -2.422 -7.408 -4.217 1.00 0.00 C ATOM 270 CG LEU A 22 -2.654 -8.834 -4.718 1.00 0.00 C ATOM 271 CD1 LEU A 22 -1.419 -9.355 -5.437 1.00 0.00 C ATOM 272 CD2 LEU A 22 -3.026 -9.751 -3.562 1.00 0.00 C ATOM 0 H LEU A 22 -4.221 -5.398 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.889 -7.704 -2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.395 -6.741 -5.079 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.438 -7.364 -3.749 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.483 -8.819 -5.426 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.603 -10.371 -5.786 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.196 -8.713 -6.289 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.572 -9.355 -4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.187 -10.762 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.218 -9.760 -2.830 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.939 -9.389 -3.090 1.00 0.00 H new ATOM 284 N LYS A 23 -1.955 -6.506 -1.351 1.00 0.00 N ATOM 285 CA LYS A 23 -1.242 -5.725 -0.348 1.00 0.00 C ATOM 286 C LYS A 23 0.113 -5.264 -0.878 1.00 0.00 C ATOM 287 O LYS A 23 0.608 -4.202 -0.504 1.00 0.00 O ATOM 288 CB LYS A 23 -1.048 -6.548 0.928 1.00 0.00 C ATOM 289 CG LYS A 23 -0.110 -5.903 1.933 1.00 0.00 C ATOM 290 CD LYS A 23 -0.848 -4.934 2.842 1.00 0.00 C ATOM 291 CE LYS A 23 0.110 -4.198 3.766 1.00 0.00 C ATOM 292 NZ LYS A 23 -0.595 -3.195 4.611 1.00 0.00 N ATOM 0 H LYS A 23 -1.768 -7.508 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.842 -4.844 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.018 -6.706 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.660 -7.531 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.367 -6.676 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.684 -5.375 1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.398 -4.213 2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.582 -5.478 3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.621 -4.917 4.406 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.876 -3.699 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.092 -2.715 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.062 -2.494 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.308 -3.674 5.197 1.00 0.00 H new ATOM 306 N SER A 24 0.706 -6.071 -1.753 1.00 0.00 N ATOM 307 CA SER A 24 2.004 -5.747 -2.333 1.00 0.00 C ATOM 308 C SER A 24 1.850 -4.778 -3.501 1.00 0.00 C ATOM 309 O SER A 24 2.740 -3.973 -3.774 1.00 0.00 O ATOM 310 CB SER A 24 2.708 -7.021 -2.802 1.00 0.00 C ATOM 311 OG SER A 24 4.051 -6.756 -3.168 1.00 0.00 O ATOM 0 H SER A 24 0.308 -6.953 -2.075 1.00 0.00 H new ATOM 0 HA SER A 24 2.609 -5.268 -1.564 1.00 0.00 H new ATOM 0 HB2 SER A 24 2.685 -7.767 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.173 -7.444 -3.652 1.00 0.00 H new ATOM 0 HG SER A 24 4.480 -7.587 -3.463 1.00 0.00 H new ATOM 317 N GLN A 25 0.714 -4.862 -4.186 1.00 0.00 N ATOM 318 CA GLN A 25 0.444 -3.993 -5.326 1.00 0.00 C ATOM 319 C GLN A 25 0.342 -2.536 -4.887 1.00 0.00 C ATOM 320 O GLN A 25 0.608 -1.622 -5.668 1.00 0.00 O ATOM 321 CB GLN A 25 -0.849 -4.420 -6.024 1.00 0.00 C ATOM 322 CG GLN A 25 -0.738 -5.752 -6.748 1.00 0.00 C ATOM 323 CD GLN A 25 -1.929 -6.030 -7.644 1.00 0.00 C ATOM 324 OE1 GLN A 25 -2.929 -6.600 -7.207 1.00 0.00 O ATOM 325 NE2 GLN A 25 -1.828 -5.628 -8.905 1.00 0.00 N ATOM 0 H GLN A 25 -0.034 -5.522 -3.972 1.00 0.00 H new ATOM 0 HA GLN A 25 1.274 -4.085 -6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.647 -4.483 -5.285 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.137 -3.650 -6.739 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.173 -5.761 -7.347 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.645 -6.553 -6.015 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.980 -5.159 -9.224 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -2.598 -5.788 -9.554 1.00 0.00 H new ATOM 334 N LEU A 26 -0.046 -2.327 -3.634 1.00 0.00 N ATOM 335 CA LEU A 26 -0.184 -0.980 -3.090 1.00 0.00 C ATOM 336 C LEU A 26 1.154 -0.462 -2.573 1.00 0.00 C ATOM 337 O LEU A 26 1.560 0.658 -2.887 1.00 0.00 O ATOM 338 CB LEU A 26 -1.219 -0.967 -1.963 1.00 0.00 C ATOM 339 CG LEU A 26 -1.235 0.283 -1.082 1.00 0.00 C ATOM 340 CD1 LEU A 26 -1.732 1.485 -1.870 1.00 0.00 C ATOM 341 CD2 LEU A 26 -2.100 0.055 0.149 1.00 0.00 C ATOM 0 H LEU A 26 -0.271 -3.073 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.521 -0.324 -3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.208 -1.089 -2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.044 -1.834 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.216 0.487 -0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.737 2.365 -1.227 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.073 1.660 -2.720 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.743 1.292 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.100 0.954 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.120 -0.173 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.700 -0.779 0.725 1.00 0.00 H new ATOM 353 N ILE A 27 1.835 -1.283 -1.782 1.00 0.00 N ATOM 354 CA ILE A 27 3.129 -0.909 -1.225 1.00 0.00 C ATOM 355 C ILE A 27 4.079 -0.427 -2.317 1.00 0.00 C ATOM 356 O ILE A 27 4.783 0.569 -2.146 1.00 0.00 O ATOM 357 CB ILE A 27 3.782 -2.086 -0.476 1.00 0.00 C ATOM 358 CG1 ILE A 27 2.856 -2.587 0.634 1.00 0.00 C ATOM 359 CG2 ILE A 27 5.127 -1.668 0.098 1.00 0.00 C ATOM 360 CD1 ILE A 27 3.153 -4.003 1.075 1.00 0.00 C ATOM 0 H ILE A 27 1.512 -2.212 -1.512 1.00 0.00 H new ATOM 0 HA ILE A 27 2.946 -0.098 -0.521 1.00 0.00 H new ATOM 0 HB ILE A 27 3.948 -2.900 -1.182 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.940 -1.922 1.494 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.824 -2.532 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.576 -2.511 0.624 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.786 -1.353 -0.711 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.985 -0.840 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.458 -4.292 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.041 -4.679 0.227 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.174 -4.060 1.452 1.00 0.00 H new ATOM 372 N ILE A 28 4.093 -1.139 -3.438 1.00 0.00 N ATOM 373 CA ILE A 28 4.954 -0.783 -4.559 1.00 0.00 C ATOM 374 C ILE A 28 4.582 0.584 -5.125 1.00 0.00 C ATOM 375 O ILE A 28 5.447 1.345 -5.558 1.00 0.00 O ATOM 376 CB ILE A 28 4.875 -1.831 -5.685 1.00 0.00 C ATOM 377 CG1 ILE A 28 5.402 -3.180 -5.192 1.00 0.00 C ATOM 378 CG2 ILE A 28 5.661 -1.362 -6.901 1.00 0.00 C ATOM 379 CD1 ILE A 28 4.930 -4.353 -6.024 1.00 0.00 C ATOM 0 H ILE A 28 3.518 -1.966 -3.595 1.00 0.00 H new ATOM 0 HA ILE A 28 5.974 -0.750 -4.176 1.00 0.00 H new ATOM 0 HB ILE A 28 3.832 -1.953 -5.976 1.00 0.00 H new ATOM 0 HG12 ILE A 28 6.492 -3.158 -5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.088 -3.328 -4.159 1.00 0.00 H new ATOM 0 HG21 ILE A 28 5.596 -2.113 -7.688 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.246 -0.421 -7.262 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.705 -1.216 -6.625 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.342 -5.277 -5.617 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.841 -4.400 -6.002 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.267 -4.228 -7.053 1.00 0.00 H new ATOM 391 N HIS A 29 3.288 0.889 -5.117 1.00 0.00 N ATOM 392 CA HIS A 29 2.801 2.166 -5.627 1.00 0.00 C ATOM 393 C HIS A 29 3.213 3.311 -4.708 1.00 0.00 C ATOM 394 O HIS A 29 3.788 4.302 -5.156 1.00 0.00 O ATOM 395 CB HIS A 29 1.279 2.134 -5.771 1.00 0.00 C ATOM 396 CG HIS A 29 0.655 3.494 -5.840 1.00 0.00 C ATOM 397 ND1 HIS A 29 0.762 4.316 -6.941 1.00 0.00 N ATOM 398 CD2 HIS A 29 -0.088 4.174 -4.935 1.00 0.00 C ATOM 399 CE1 HIS A 29 0.114 5.444 -6.711 1.00 0.00 C ATOM 400 NE2 HIS A 29 -0.411 5.383 -5.501 1.00 0.00 N ATOM 0 H HIS A 29 2.559 0.270 -4.763 1.00 0.00 H new ATOM 0 HA HIS A 29 3.248 2.332 -6.607 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.019 1.578 -6.672 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.854 1.591 -4.927 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.263 4.089 -7.800 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.373 3.830 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.028 6.275 -7.396 1.00 0.00 H new ATOM 408 N GLN A 30 2.913 3.168 -3.421 1.00 0.00 N ATOM 409 CA GLN A 30 3.251 4.192 -2.439 1.00 0.00 C ATOM 410 C GLN A 30 4.688 4.670 -2.624 1.00 0.00 C ATOM 411 O GLN A 30 5.046 5.769 -2.202 1.00 0.00 O ATOM 412 CB GLN A 30 3.059 3.653 -1.021 1.00 0.00 C ATOM 413 CG GLN A 30 1.601 3.545 -0.604 1.00 0.00 C ATOM 414 CD GLN A 30 1.436 3.047 0.819 1.00 0.00 C ATOM 415 OE1 GLN A 30 2.381 3.065 1.608 1.00 0.00 O ATOM 416 NE2 GLN A 30 0.232 2.598 1.153 1.00 0.00 N ATOM 0 H GLN A 30 2.437 2.353 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 30 2.583 5.040 -2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.523 2.669 -0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.582 4.304 -0.320 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.126 4.521 -0.700 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.082 2.869 -1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.522 2.602 0.466 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.061 2.249 2.096 1.00 0.00 H new ATOM 425 N ARG A 31 5.506 3.835 -3.256 1.00 0.00 N ATOM 426 CA ARG A 31 6.905 4.172 -3.495 1.00 0.00 C ATOM 427 C ARG A 31 7.025 5.497 -4.242 1.00 0.00 C ATOM 428 O ARG A 31 7.906 6.308 -3.953 1.00 0.00 O ATOM 429 CB ARG A 31 7.590 3.061 -4.293 1.00 0.00 C ATOM 430 CG ARG A 31 7.613 1.721 -3.575 1.00 0.00 C ATOM 431 CD ARG A 31 8.732 0.831 -4.093 1.00 0.00 C ATOM 432 NE ARG A 31 10.033 1.221 -3.558 1.00 0.00 N ATOM 433 CZ ARG A 31 11.174 0.632 -3.897 1.00 0.00 C ATOM 434 NH1 ARG A 31 11.174 -0.370 -4.766 1.00 0.00 N ATOM 435 NH2 ARG A 31 12.319 1.044 -3.368 1.00 0.00 N ATOM 0 H ARG A 31 5.225 2.921 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 31 7.399 4.273 -2.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.079 2.943 -5.248 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.614 3.363 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.741 1.883 -2.505 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.655 1.218 -3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.525 -0.205 -3.824 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.759 0.879 -5.182 1.00 0.00 H new ATOM 0 HE ARG A 31 10.068 1.988 -2.887 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.296 -0.690 -5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.052 -0.821 -5.025 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.324 1.814 -2.700 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.194 0.590 -3.630 1.00 0.00 H new ATOM 449 N THR A 32 6.134 5.711 -5.205 1.00 0.00 N ATOM 450 CA THR A 32 6.141 6.936 -5.994 1.00 0.00 C ATOM 451 C THR A 32 5.987 8.165 -5.104 1.00 0.00 C ATOM 452 O THR A 32 6.584 9.210 -5.364 1.00 0.00 O ATOM 453 CB THR A 32 5.014 6.934 -7.045 1.00 0.00 C ATOM 454 OG1 THR A 32 3.739 6.976 -6.396 1.00 0.00 O ATOM 455 CG2 THR A 32 5.100 5.697 -7.927 1.00 0.00 C ATOM 0 H THR A 32 5.398 5.051 -5.457 1.00 0.00 H new ATOM 0 HA THR A 32 7.104 6.978 -6.503 1.00 0.00 H new ATOM 0 HB THR A 32 5.130 7.817 -7.673 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.587 6.133 -5.919 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.295 5.717 -8.661 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.061 5.683 -8.442 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.006 4.803 -7.310 1.00 0.00 H new ATOM 463 N HIS A 33 5.185 8.032 -4.053 1.00 0.00 N ATOM 464 CA HIS A 33 4.954 9.132 -3.123 1.00 0.00 C ATOM 465 C HIS A 33 6.209 9.424 -2.306 1.00 0.00 C ATOM 466 O HIS A 33 6.671 10.564 -2.243 1.00 0.00 O ATOM 467 CB HIS A 33 3.789 8.803 -2.190 1.00 0.00 C ATOM 468 CG HIS A 33 2.455 8.812 -2.872 1.00 0.00 C ATOM 469 ND1 HIS A 33 1.914 9.940 -3.451 1.00 0.00 N ATOM 470 CD2 HIS A 33 1.553 7.822 -3.066 1.00 0.00 C ATOM 471 CE1 HIS A 33 0.736 9.644 -3.971 1.00 0.00 C ATOM 472 NE2 HIS A 33 0.494 8.364 -3.751 1.00 0.00 N ATOM 0 H HIS A 33 4.684 7.174 -3.824 1.00 0.00 H new ATOM 0 HA HIS A 33 4.704 10.020 -3.704 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.955 7.821 -1.747 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.775 9.523 -1.372 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.354 10.860 -3.474 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.649 6.796 -2.742 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.082 10.331 -4.488 1.00 0.00 H new ATOM 480 N THR A 34 6.757 8.387 -1.680 1.00 0.00 N ATOM 481 CA THR A 34 7.956 8.532 -0.864 1.00 0.00 C ATOM 482 C THR A 34 9.180 8.805 -1.731 1.00 0.00 C ATOM 483 O THR A 34 9.813 7.880 -2.238 1.00 0.00 O ATOM 484 CB THR A 34 8.213 7.274 -0.014 1.00 0.00 C ATOM 485 OG1 THR A 34 8.300 6.121 -0.859 1.00 0.00 O ATOM 486 CG2 THR A 34 7.105 7.076 1.009 1.00 0.00 C ATOM 0 H THR A 34 6.389 7.437 -1.723 1.00 0.00 H new ATOM 0 HA THR A 34 7.787 9.380 -0.201 1.00 0.00 H new ATOM 0 HB THR A 34 9.156 7.408 0.516 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.920 6.302 -1.596 1.00 0.00 H new ATOM 0 HG21 THR A 34 7.309 6.181 1.597 1.00 0.00 H new ATOM 0 HG22 THR A 34 7.060 7.942 1.669 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.151 6.962 0.495 1.00 0.00 H new ATOM 494 N GLY A 35 9.509 10.083 -1.898 1.00 0.00 N ATOM 495 CA GLY A 35 10.657 10.454 -2.704 1.00 0.00 C ATOM 496 C GLY A 35 10.259 11.088 -4.022 1.00 0.00 C ATOM 497 O GLY A 35 10.716 10.666 -5.083 1.00 0.00 O ATOM 0 H GLY A 35 9.001 10.867 -1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.281 11.150 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.262 9.568 -2.898 1.00 0.00 H new ATOM 501 N GLU A 36 9.405 12.104 -3.954 1.00 0.00 N ATOM 502 CA GLU A 36 8.944 12.796 -5.152 1.00 0.00 C ATOM 503 C GLU A 36 9.779 14.046 -5.414 1.00 0.00 C ATOM 504 O GLU A 36 10.044 14.399 -6.563 1.00 0.00 O ATOM 505 CB GLU A 36 7.468 13.175 -5.014 1.00 0.00 C ATOM 506 CG GLU A 36 7.187 14.112 -3.851 1.00 0.00 C ATOM 507 CD GLU A 36 5.788 14.696 -3.898 1.00 0.00 C ATOM 508 OE1 GLU A 36 4.856 13.974 -4.309 1.00 0.00 O ATOM 509 OE2 GLU A 36 5.626 15.876 -3.523 1.00 0.00 O ATOM 0 H GLU A 36 9.018 12.466 -3.082 1.00 0.00 H new ATOM 0 HA GLU A 36 9.060 12.119 -5.998 1.00 0.00 H new ATOM 0 HB2 GLU A 36 7.135 13.647 -5.938 1.00 0.00 H new ATOM 0 HB3 GLU A 36 6.878 12.267 -4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 36 7.320 13.572 -2.914 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.916 14.923 -3.858 1.00 0.00 H new ATOM 516 N SER A 37 10.191 14.711 -4.339 1.00 0.00 N ATOM 517 CA SER A 37 10.992 15.924 -4.451 1.00 0.00 C ATOM 518 C SER A 37 12.422 15.677 -3.981 1.00 0.00 C ATOM 519 O SER A 37 12.680 14.767 -3.194 1.00 0.00 O ATOM 520 CB SER A 37 10.362 17.054 -3.634 1.00 0.00 C ATOM 521 OG SER A 37 9.209 17.567 -4.277 1.00 0.00 O ATOM 0 H SER A 37 9.983 14.430 -3.381 1.00 0.00 H new ATOM 0 HA SER A 37 11.019 16.216 -5.501 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.096 16.686 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.089 17.854 -3.492 1.00 0.00 H new ATOM 0 HG SER A 37 8.824 18.286 -3.734 1.00 0.00 H new ATOM 527 N GLY A 38 13.349 16.494 -4.470 1.00 0.00 N ATOM 528 CA GLY A 38 14.742 16.348 -4.089 1.00 0.00 C ATOM 529 C GLY A 38 14.907 15.942 -2.639 1.00 0.00 C ATOM 530 O GLY A 38 14.035 16.177 -1.802 1.00 0.00 O ATOM 0 H GLY A 38 13.161 17.254 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 38 15.214 15.602 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.263 17.290 -4.261 1.00 0.00 H new ATOM 534 N PRO A 39 16.050 15.314 -2.322 1.00 0.00 N ATOM 535 CA PRO A 39 16.353 14.859 -0.962 1.00 0.00 C ATOM 536 C PRO A 39 16.611 16.019 -0.007 1.00 0.00 C ATOM 537 O PRO A 39 16.930 15.812 1.164 1.00 0.00 O ATOM 538 CB PRO A 39 17.621 14.022 -1.142 1.00 0.00 C ATOM 539 CG PRO A 39 18.261 14.564 -2.374 1.00 0.00 C ATOM 540 CD PRO A 39 17.134 15.001 -3.268 1.00 0.00 C ATOM 0 HA PRO A 39 15.522 14.308 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 39 18.281 14.113 -0.280 1.00 0.00 H new ATOM 0 HB3 PRO A 39 17.385 12.964 -1.252 1.00 0.00 H new ATOM 0 HG2 PRO A 39 18.918 15.401 -2.137 1.00 0.00 H new ATOM 0 HG3 PRO A 39 18.874 13.806 -2.861 1.00 0.00 H new ATOM 0 HD2 PRO A 39 17.409 15.870 -3.866 1.00 0.00 H new ATOM 0 HD3 PRO A 39 16.845 14.214 -3.964 1.00 0.00 H new ATOM 548 N SER A 40 16.470 17.240 -0.514 1.00 0.00 N ATOM 549 CA SER A 40 16.692 18.433 0.294 1.00 0.00 C ATOM 550 C SER A 40 15.516 18.679 1.234 1.00 0.00 C ATOM 551 O SER A 40 14.859 19.718 1.166 1.00 0.00 O ATOM 552 CB SER A 40 16.904 19.652 -0.606 1.00 0.00 C ATOM 553 OG SER A 40 18.054 19.493 -1.419 1.00 0.00 O ATOM 0 H SER A 40 16.203 17.429 -1.480 1.00 0.00 H new ATOM 0 HA SER A 40 17.587 18.274 0.895 1.00 0.00 H new ATOM 0 HB2 SER A 40 16.027 19.799 -1.236 1.00 0.00 H new ATOM 0 HB3 SER A 40 17.010 20.547 0.007 1.00 0.00 H new ATOM 0 HG SER A 40 18.166 20.285 -1.986 1.00 0.00 H new ATOM 559 N SER A 41 15.256 17.715 2.111 1.00 0.00 N ATOM 560 CA SER A 41 14.157 17.824 3.063 1.00 0.00 C ATOM 561 C SER A 41 12.862 18.212 2.356 1.00 0.00 C ATOM 562 O SER A 41 12.181 19.155 2.757 1.00 0.00 O ATOM 563 CB SER A 41 14.490 18.855 4.144 1.00 0.00 C ATOM 564 OG SER A 41 15.778 18.624 4.688 1.00 0.00 O ATOM 0 H SER A 41 15.791 16.850 2.182 1.00 0.00 H new ATOM 0 HA SER A 41 14.017 16.850 3.531 1.00 0.00 H new ATOM 0 HB2 SER A 41 14.445 19.858 3.721 1.00 0.00 H new ATOM 0 HB3 SER A 41 13.743 18.810 4.937 1.00 0.00 H new ATOM 0 HG SER A 41 15.968 19.296 5.375 1.00 0.00 H new ATOM 570 N GLY A 42 12.528 17.476 1.300 1.00 0.00 N ATOM 571 CA GLY A 42 11.317 17.758 0.553 1.00 0.00 C ATOM 572 C GLY A 42 10.104 17.052 1.126 1.00 0.00 C ATOM 573 O GLY A 42 10.209 16.456 2.197 1.00 0.00 O ATOM 0 H GLY A 42 13.075 16.690 0.949 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.139 18.833 0.548 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.455 17.453 -0.484 1.00 0.00 H new TER 577 GLY A 42 HETATM 578 ZN ZN A 201 -0.875 6.795 -4.019 1.00 0.00 ZN