USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -160:sc= -5.77 (180deg=-7.13!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot -15:sc= -2.75! USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.64 F(o=-1.2,f=-0.64) USER MOD Single : A 24 SER OG : rot 180:sc=-0.000115 USER MOD Single : A 27 GLN : amide:sc= -0.417 K(o=-0.42,f=-1.2) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.070 -24.463 8.483 1.00 0.00 N ATOM 2 CA GLY A 1 5.481 -25.181 7.291 1.00 0.00 C ATOM 3 C GLY A 1 4.444 -25.115 6.188 1.00 0.00 C ATOM 4 O GLY A 1 4.751 -24.732 5.059 1.00 0.00 O ATOM 0 H1 GLY A 1 5.813 -24.538 9.207 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.915 -23.462 8.249 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.187 -24.874 8.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.421 -24.766 6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.670 -26.224 7.546 1.00 0.00 H new ATOM 8 N SER A 2 3.211 -25.491 6.513 1.00 0.00 N ATOM 9 CA SER A 2 2.126 -25.477 5.540 1.00 0.00 C ATOM 10 C SER A 2 1.737 -24.047 5.178 1.00 0.00 C ATOM 11 O SER A 2 1.583 -23.194 6.053 1.00 0.00 O ATOM 12 CB SER A 2 0.909 -26.225 6.090 1.00 0.00 C ATOM 13 OG SER A 2 1.252 -27.545 6.473 1.00 0.00 O ATOM 0 H SER A 2 2.939 -25.809 7.443 1.00 0.00 H new ATOM 0 HA SER A 2 2.475 -25.979 4.638 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.505 -25.687 6.948 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.124 -26.255 5.334 1.00 0.00 H new ATOM 0 HG SER A 2 0.458 -28.001 6.822 1.00 0.00 H new ATOM 19 N SER A 3 1.581 -23.792 3.883 1.00 0.00 N ATOM 20 CA SER A 3 1.214 -22.464 3.404 1.00 0.00 C ATOM 21 C SER A 3 0.617 -22.538 2.002 1.00 0.00 C ATOM 22 O SER A 3 1.171 -23.183 1.113 1.00 0.00 O ATOM 23 CB SER A 3 2.436 -21.544 3.402 1.00 0.00 C ATOM 24 OG SER A 3 2.127 -20.287 2.827 1.00 0.00 O ATOM 0 H SER A 3 1.703 -24.487 3.147 1.00 0.00 H new ATOM 0 HA SER A 3 0.462 -22.056 4.079 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.791 -21.403 4.423 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.247 -22.013 2.845 1.00 0.00 H new ATOM 0 HG SER A 3 2.924 -19.717 2.839 1.00 0.00 H new ATOM 30 N GLY A 4 -0.518 -21.873 1.813 1.00 0.00 N ATOM 31 CA GLY A 4 -1.173 -21.875 0.518 1.00 0.00 C ATOM 32 C GLY A 4 -1.126 -20.519 -0.158 1.00 0.00 C ATOM 33 O GLY A 4 -0.619 -19.552 0.410 1.00 0.00 O ATOM 0 H GLY A 4 -0.996 -21.332 2.534 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.697 -22.615 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.212 -22.181 0.640 1.00 0.00 H new ATOM 37 N SER A 5 -1.655 -20.448 -1.375 1.00 0.00 N ATOM 38 CA SER A 5 -1.667 -19.201 -2.132 1.00 0.00 C ATOM 39 C SER A 5 -3.036 -18.959 -2.759 1.00 0.00 C ATOM 40 O SER A 5 -3.386 -19.573 -3.767 1.00 0.00 O ATOM 41 CB SER A 5 -0.592 -19.231 -3.220 1.00 0.00 C ATOM 42 OG SER A 5 -0.353 -17.933 -3.736 1.00 0.00 O ATOM 0 H SER A 5 -2.081 -21.239 -1.858 1.00 0.00 H new ATOM 0 HA SER A 5 -1.454 -18.384 -1.443 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.332 -19.639 -2.811 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.904 -19.895 -4.026 1.00 0.00 H new ATOM 0 HG SER A 5 0.339 -17.979 -4.428 1.00 0.00 H new ATOM 48 N SER A 6 -3.807 -18.061 -2.155 1.00 0.00 N ATOM 49 CA SER A 6 -5.140 -17.739 -2.651 1.00 0.00 C ATOM 50 C SER A 6 -5.664 -16.458 -2.009 1.00 0.00 C ATOM 51 O SER A 6 -5.093 -15.957 -1.042 1.00 0.00 O ATOM 52 CB SER A 6 -6.103 -18.894 -2.371 1.00 0.00 C ATOM 53 OG SER A 6 -6.533 -18.885 -1.021 1.00 0.00 O ATOM 0 H SER A 6 -3.531 -17.543 -1.321 1.00 0.00 H new ATOM 0 HA SER A 6 -5.073 -17.584 -3.728 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.967 -18.819 -3.031 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.613 -19.842 -2.593 1.00 0.00 H new ATOM 0 HG SER A 6 -7.149 -19.632 -0.869 1.00 0.00 H new ATOM 59 N GLY A 7 -6.756 -15.934 -2.556 1.00 0.00 N ATOM 60 CA GLY A 7 -7.340 -14.716 -2.026 1.00 0.00 C ATOM 61 C GLY A 7 -8.466 -14.187 -2.892 1.00 0.00 C ATOM 62 O GLY A 7 -8.618 -14.598 -4.043 1.00 0.00 O ATOM 0 H GLY A 7 -7.247 -16.331 -3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.717 -14.905 -1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.565 -13.954 -1.938 1.00 0.00 H new ATOM 66 N ARG A 8 -9.257 -13.273 -2.339 1.00 0.00 N ATOM 67 CA ARG A 8 -10.376 -12.690 -3.069 1.00 0.00 C ATOM 68 C ARG A 8 -10.289 -11.167 -3.071 1.00 0.00 C ATOM 69 O ARG A 8 -11.278 -10.478 -2.823 1.00 0.00 O ATOM 70 CB ARG A 8 -11.703 -13.134 -2.451 1.00 0.00 C ATOM 71 CG ARG A 8 -12.913 -12.827 -3.318 1.00 0.00 C ATOM 72 CD ARG A 8 -14.200 -12.850 -2.508 1.00 0.00 C ATOM 73 NE ARG A 8 -14.385 -11.622 -1.740 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.138 -11.544 -0.649 1.00 0.00 C ATOM 75 NH1 ARG A 8 -15.772 -12.618 -0.199 1.00 0.00 N ATOM 76 NH2 ARG A 8 -15.257 -10.390 -0.004 1.00 0.00 N ATOM 0 H ARG A 8 -9.144 -12.921 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.327 -13.042 -4.100 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.665 -14.207 -2.262 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.826 -12.645 -1.485 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.791 -11.848 -3.781 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -12.977 -13.556 -4.126 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.048 -12.989 -3.179 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -14.186 -13.703 -1.830 1.00 0.00 H new ATOM 0 HE ARG A 8 -13.910 -10.778 -2.059 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.682 -13.507 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.350 -12.555 0.639 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.770 -9.562 -0.346 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.836 -10.331 0.834 1.00 0.00 H new ATOM 90 N ALA A 9 -9.098 -10.648 -3.352 1.00 0.00 N ATOM 91 CA ALA A 9 -8.882 -9.207 -3.388 1.00 0.00 C ATOM 92 C ALA A 9 -7.640 -8.858 -4.201 1.00 0.00 C ATOM 93 O ALA A 9 -6.928 -9.743 -4.675 1.00 0.00 O ATOM 94 CB ALA A 9 -8.762 -8.656 -1.975 1.00 0.00 C ATOM 0 H ALA A 9 -8.268 -11.204 -3.558 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.743 -8.748 -3.874 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.601 -7.579 -2.017 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -9.679 -8.865 -1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.920 -9.129 -1.470 1.00 0.00 H new ATOM 100 N MET A 10 -7.385 -7.563 -4.358 1.00 0.00 N ATOM 101 CA MET A 10 -6.228 -7.099 -5.114 1.00 0.00 C ATOM 102 C MET A 10 -5.012 -6.943 -4.206 1.00 0.00 C ATOM 103 O MET A 10 -5.136 -6.937 -2.981 1.00 0.00 O ATOM 104 CB MET A 10 -6.541 -5.767 -5.800 1.00 0.00 C ATOM 105 CG MET A 10 -6.442 -4.568 -4.871 1.00 0.00 C ATOM 106 SD MET A 10 -4.789 -3.848 -4.839 1.00 0.00 S ATOM 107 CE MET A 10 -4.382 -4.012 -3.102 1.00 0.00 C ATOM 0 H MET A 10 -7.964 -6.817 -3.972 1.00 0.00 H new ATOM 0 HA MET A 10 -5.998 -7.846 -5.874 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.854 -5.627 -6.635 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.547 -5.810 -6.218 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.158 -3.809 -5.186 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.722 -4.871 -3.862 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.579 -3.319 -2.849 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.261 -3.784 -2.499 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.057 -5.033 -2.899 1.00 0.00 H new ATOM 117 N LYS A 11 -3.837 -6.818 -4.814 1.00 0.00 N ATOM 118 CA LYS A 11 -2.599 -6.662 -4.061 1.00 0.00 C ATOM 119 C LYS A 11 -1.906 -5.351 -4.420 1.00 0.00 C ATOM 120 O LYS A 11 -1.860 -4.961 -5.587 1.00 0.00 O ATOM 121 CB LYS A 11 -1.660 -7.839 -4.334 1.00 0.00 C ATOM 122 CG LYS A 11 -0.259 -7.640 -3.781 1.00 0.00 C ATOM 123 CD LYS A 11 0.595 -8.884 -3.965 1.00 0.00 C ATOM 124 CE LYS A 11 2.070 -8.584 -3.750 1.00 0.00 C ATOM 125 NZ LYS A 11 2.686 -7.948 -4.947 1.00 0.00 N ATOM 0 H LYS A 11 -3.717 -6.822 -5.827 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.848 -6.643 -3.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.088 -8.743 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.597 -8.001 -5.410 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.214 -6.795 -4.282 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.317 -7.391 -2.721 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.273 -9.654 -3.264 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.446 -9.284 -4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.185 -7.926 -2.889 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.599 -9.508 -3.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.692 -7.759 -4.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.599 -8.587 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.198 -7.053 -5.154 1.00 0.00 H new ATOM 139 N CYS A 12 -1.366 -4.676 -3.410 1.00 0.00 N ATOM 140 CA CYS A 12 -0.674 -3.410 -3.619 1.00 0.00 C ATOM 141 C CYS A 12 0.484 -3.579 -4.598 1.00 0.00 C ATOM 142 O CYS A 12 1.286 -4.508 -4.497 1.00 0.00 O ATOM 143 CB CYS A 12 -0.155 -2.863 -2.288 1.00 0.00 C ATOM 144 SG CYS A 12 0.382 -1.124 -2.357 1.00 0.00 S ATOM 0 H CYS A 12 -1.395 -4.985 -2.438 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.385 -2.701 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.939 -2.960 -1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.682 -3.478 -1.957 1.00 0.00 H new ATOM 149 N PRO A 13 0.576 -2.658 -5.569 1.00 0.00 N ATOM 150 CA PRO A 13 1.633 -2.682 -6.585 1.00 0.00 C ATOM 151 C PRO A 13 3.003 -2.348 -6.004 1.00 0.00 C ATOM 152 O PRO A 13 4.014 -2.394 -6.706 1.00 0.00 O ATOM 153 CB PRO A 13 1.196 -1.602 -7.578 1.00 0.00 C ATOM 154 CG PRO A 13 0.351 -0.672 -6.777 1.00 0.00 C ATOM 155 CD PRO A 13 -0.344 -1.523 -5.750 1.00 0.00 C ATOM 0 HA PRO A 13 1.746 -3.670 -7.031 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.056 -1.087 -8.006 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.635 -2.031 -8.408 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.960 0.096 -6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.371 -0.157 -7.411 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.501 -0.980 -4.818 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.324 -1.851 -6.097 1.00 0.00 H new ATOM 163 N TYR A 14 3.030 -2.014 -4.719 1.00 0.00 N ATOM 164 CA TYR A 14 4.276 -1.670 -4.045 1.00 0.00 C ATOM 165 C TYR A 14 4.633 -2.717 -2.993 1.00 0.00 C ATOM 166 O TYR A 14 5.678 -3.363 -3.073 1.00 0.00 O ATOM 167 CB TYR A 14 4.164 -0.292 -3.391 1.00 0.00 C ATOM 168 CG TYR A 14 4.223 0.853 -4.377 1.00 0.00 C ATOM 169 CD1 TYR A 14 3.081 1.283 -5.042 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.421 1.504 -4.644 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.131 2.328 -5.944 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.480 2.551 -5.544 1.00 0.00 C ATOM 173 CZ TYR A 14 4.332 2.959 -6.191 1.00 0.00 C ATOM 174 OH TYR A 14 4.387 4.000 -7.089 1.00 0.00 O ATOM 0 H TYR A 14 2.203 -1.974 -4.123 1.00 0.00 H new ATOM 0 HA TYR A 14 5.069 -1.646 -4.793 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.226 -0.237 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.969 -0.177 -2.665 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.138 0.792 -4.850 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.322 1.186 -4.140 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.234 2.649 -6.453 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.419 3.047 -5.740 1.00 0.00 H new ATOM 0 HH TYR A 14 3.570 4.009 -7.630 1.00 0.00 H new ATOM 184 N CYS A 15 3.756 -2.879 -2.008 1.00 0.00 N ATOM 185 CA CYS A 15 3.976 -3.846 -0.940 1.00 0.00 C ATOM 186 C CYS A 15 3.002 -5.014 -1.055 1.00 0.00 C ATOM 187 O CYS A 15 2.197 -5.076 -1.985 1.00 0.00 O ATOM 188 CB CYS A 15 3.823 -3.173 0.426 1.00 0.00 C ATOM 189 SG CYS A 15 2.111 -2.704 0.836 1.00 0.00 S ATOM 0 H CYS A 15 2.886 -2.353 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 15 4.991 -4.231 -1.036 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.198 -3.848 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.449 -2.281 0.452 1.00 0.00 H new ATOM 194 N ASP A 16 3.081 -5.939 -0.105 1.00 0.00 N ATOM 195 CA ASP A 16 2.205 -7.106 -0.098 1.00 0.00 C ATOM 196 C ASP A 16 1.082 -6.936 0.921 1.00 0.00 C ATOM 197 O ASP A 16 1.205 -7.357 2.071 1.00 0.00 O ATOM 198 CB ASP A 16 3.007 -8.370 0.214 1.00 0.00 C ATOM 199 CG ASP A 16 4.159 -8.578 -0.750 1.00 0.00 C ATOM 200 OD1 ASP A 16 5.212 -7.932 -0.566 1.00 0.00 O ATOM 201 OD2 ASP A 16 4.007 -9.387 -1.689 1.00 0.00 O ATOM 0 H ASP A 16 3.743 -5.904 0.671 1.00 0.00 H new ATOM 0 HA ASP A 16 1.761 -7.203 -1.089 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.395 -8.309 1.231 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.345 -9.235 0.177 1.00 0.00 H new ATOM 206 N PHE A 17 -0.012 -6.317 0.490 1.00 0.00 N ATOM 207 CA PHE A 17 -1.156 -6.090 1.365 1.00 0.00 C ATOM 208 C PHE A 17 -2.450 -6.013 0.560 1.00 0.00 C ATOM 209 O PHE A 17 -2.634 -5.107 -0.254 1.00 0.00 O ATOM 210 CB PHE A 17 -0.964 -4.802 2.168 1.00 0.00 C ATOM 211 CG PHE A 17 -1.735 -4.777 3.456 1.00 0.00 C ATOM 212 CD1 PHE A 17 -1.196 -5.317 4.613 1.00 0.00 C ATOM 213 CD2 PHE A 17 -3.001 -4.214 3.511 1.00 0.00 C ATOM 214 CE1 PHE A 17 -1.903 -5.296 5.800 1.00 0.00 C ATOM 215 CE2 PHE A 17 -3.712 -4.190 4.695 1.00 0.00 C ATOM 216 CZ PHE A 17 -3.164 -4.732 5.841 1.00 0.00 C ATOM 0 H PHE A 17 -0.130 -5.964 -0.460 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.227 -6.932 2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.096 -4.674 2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.268 -3.953 1.556 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.211 -5.760 4.587 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.436 -3.790 2.618 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.471 -5.720 6.694 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.697 -3.747 4.725 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.720 -4.715 6.767 1.00 0.00 H new ATOM 226 N TYR A 18 -3.342 -6.969 0.792 1.00 0.00 N ATOM 227 CA TYR A 18 -4.617 -7.012 0.086 1.00 0.00 C ATOM 228 C TYR A 18 -5.653 -6.131 0.779 1.00 0.00 C ATOM 229 O TYR A 18 -5.864 -6.233 1.987 1.00 0.00 O ATOM 230 CB TYR A 18 -5.130 -8.450 0.003 1.00 0.00 C ATOM 231 CG TYR A 18 -4.399 -9.295 -1.016 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.016 -9.424 -0.977 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.091 -9.965 -2.018 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.343 -10.194 -1.906 1.00 0.00 C ATOM 235 CE2 TYR A 18 -4.427 -10.738 -2.950 1.00 0.00 C ATOM 236 CZ TYR A 18 -3.053 -10.850 -2.890 1.00 0.00 C ATOM 237 OH TYR A 18 -2.388 -11.618 -3.818 1.00 0.00 O ATOM 0 H TYR A 18 -3.206 -7.725 1.463 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.457 -6.631 -0.923 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.038 -8.917 0.984 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -6.191 -8.435 -0.244 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.457 -8.913 -0.207 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.166 -9.880 -2.069 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.267 -10.282 -1.862 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.980 -11.252 -3.722 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.035 -12.012 -4.440 1.00 0.00 H new ATOM 247 N PHE A 19 -6.296 -5.264 0.003 1.00 0.00 N ATOM 248 CA PHE A 19 -7.310 -4.364 0.540 1.00 0.00 C ATOM 249 C PHE A 19 -8.706 -4.786 0.090 1.00 0.00 C ATOM 250 O PHE A 19 -8.888 -5.276 -1.024 1.00 0.00 O ATOM 251 CB PHE A 19 -7.032 -2.926 0.096 1.00 0.00 C ATOM 252 CG PHE A 19 -6.067 -2.200 0.989 1.00 0.00 C ATOM 253 CD1 PHE A 19 -6.514 -1.531 2.116 1.00 0.00 C ATOM 254 CD2 PHE A 19 -4.712 -2.186 0.700 1.00 0.00 C ATOM 255 CE1 PHE A 19 -5.628 -0.861 2.939 1.00 0.00 C ATOM 256 CE2 PHE A 19 -3.820 -1.518 1.519 1.00 0.00 C ATOM 257 CZ PHE A 19 -4.279 -0.856 2.640 1.00 0.00 C ATOM 0 H PHE A 19 -6.133 -5.166 -0.999 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.267 -4.416 1.628 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.637 -2.938 -0.920 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.972 -2.375 0.066 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -7.567 -1.533 2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.348 -2.703 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.990 -0.342 3.814 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.766 -1.514 1.282 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.585 -0.335 3.282 1.00 0.00 H new ATOM 267 N MET A 20 -9.687 -4.592 0.965 1.00 0.00 N ATOM 268 CA MET A 20 -11.066 -4.952 0.658 1.00 0.00 C ATOM 269 C MET A 20 -11.853 -3.735 0.182 1.00 0.00 C ATOM 270 O MET A 20 -12.725 -3.845 -0.680 1.00 0.00 O ATOM 271 CB MET A 20 -11.743 -5.562 1.888 1.00 0.00 C ATOM 272 CG MET A 20 -11.749 -4.641 3.097 1.00 0.00 C ATOM 273 SD MET A 20 -13.050 -5.051 4.276 1.00 0.00 S ATOM 274 CE MET A 20 -14.352 -3.943 3.743 1.00 0.00 C ATOM 0 H MET A 20 -9.553 -4.188 1.892 1.00 0.00 H new ATOM 0 HA MET A 20 -11.052 -5.690 -0.144 1.00 0.00 H new ATOM 0 HB2 MET A 20 -12.771 -5.823 1.635 1.00 0.00 H new ATOM 0 HB3 MET A 20 -11.234 -6.489 2.150 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.781 -4.696 3.596 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.877 -3.611 2.764 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.228 -4.078 4.378 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.006 -2.912 3.817 1.00 0.00 H new ATOM 0 HE3 MET A 20 -14.616 -4.163 2.709 1.00 0.00 H new ATOM 284 N LYS A 21 -11.539 -2.575 0.749 1.00 0.00 N ATOM 285 CA LYS A 21 -12.215 -1.336 0.382 1.00 0.00 C ATOM 286 C LYS A 21 -12.346 -1.216 -1.133 1.00 0.00 C ATOM 287 O LYS A 21 -11.384 -1.437 -1.868 1.00 0.00 O ATOM 288 CB LYS A 21 -11.451 -0.131 0.936 1.00 0.00 C ATOM 289 CG LYS A 21 -11.521 -0.010 2.448 1.00 0.00 C ATOM 290 CD LYS A 21 -12.818 0.643 2.896 1.00 0.00 C ATOM 291 CE LYS A 21 -13.088 0.393 4.371 1.00 0.00 C ATOM 292 NZ LYS A 21 -14.125 1.316 4.910 1.00 0.00 N ATOM 0 H LYS A 21 -10.820 -2.467 1.465 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.215 -1.355 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.406 -0.203 0.634 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.850 0.779 0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.437 -0.999 2.897 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.675 0.576 2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.769 1.716 2.711 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.646 0.255 2.303 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.412 -0.638 4.511 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.164 0.516 4.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.280 1.113 5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.805 2.300 4.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.015 1.181 4.389 1.00 0.00 H new ATOM 306 N ASN A 22 -13.542 -0.863 -1.593 1.00 0.00 N ATOM 307 CA ASN A 22 -13.798 -0.712 -3.021 1.00 0.00 C ATOM 308 C ASN A 22 -12.566 -0.170 -3.740 1.00 0.00 C ATOM 309 O ASN A 22 -12.146 -0.706 -4.764 1.00 0.00 O ATOM 310 CB ASN A 22 -14.989 0.220 -3.251 1.00 0.00 C ATOM 311 CG ASN A 22 -14.864 1.519 -2.478 1.00 0.00 C ATOM 312 OD1 ASN A 22 -15.230 1.485 -1.202 1.00 0.00 O flip ATOM 313 ND2 ASN A 22 -14.444 2.540 -3.022 1.00 0.00 N flip ATOM 0 H ASN A 22 -14.349 -0.676 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 22 -14.031 -1.695 -3.429 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -15.074 0.440 -4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -15.907 -0.288 -2.956 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.174 2.520 -4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.366 3.406 -2.489 1.00 0.00 H new ATOM 320 N GLY A 23 -11.992 0.899 -3.195 1.00 0.00 N ATOM 321 CA GLY A 23 -10.815 1.496 -3.797 1.00 0.00 C ATOM 322 C GLY A 23 -10.600 2.929 -3.352 1.00 0.00 C ATOM 323 O GLY A 23 -10.106 3.756 -4.118 1.00 0.00 O ATOM 0 H GLY A 23 -12.322 1.361 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.938 0.903 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.911 1.466 -4.882 1.00 0.00 H new ATOM 327 N SER A 24 -10.973 3.224 -2.111 1.00 0.00 N ATOM 328 CA SER A 24 -10.823 4.569 -1.567 1.00 0.00 C ATOM 329 C SER A 24 -9.485 4.719 -0.850 1.00 0.00 C ATOM 330 O SER A 24 -8.749 5.678 -1.080 1.00 0.00 O ATOM 331 CB SER A 24 -11.969 4.882 -0.603 1.00 0.00 C ATOM 332 OG SER A 24 -12.092 3.877 0.388 1.00 0.00 O ATOM 0 H SER A 24 -11.381 2.550 -1.463 1.00 0.00 H new ATOM 0 HA SER A 24 -10.852 5.275 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 24 -11.794 5.847 -0.127 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.903 4.965 -1.159 1.00 0.00 H new ATOM 0 HG SER A 24 -12.830 4.102 0.992 1.00 0.00 H new ATOM 338 N ASP A 25 -9.177 3.763 0.020 1.00 0.00 N ATOM 339 CA ASP A 25 -7.927 3.787 0.772 1.00 0.00 C ATOM 340 C ASP A 25 -6.752 3.390 -0.116 1.00 0.00 C ATOM 341 O ASP A 25 -5.780 4.134 -0.247 1.00 0.00 O ATOM 342 CB ASP A 25 -8.014 2.848 1.976 1.00 0.00 C ATOM 343 CG ASP A 25 -7.121 3.289 3.119 1.00 0.00 C ATOM 344 OD1 ASP A 25 -6.033 3.839 2.845 1.00 0.00 O ATOM 345 OD2 ASP A 25 -7.511 3.086 4.288 1.00 0.00 O ATOM 0 H ASP A 25 -9.775 2.962 0.222 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.763 4.805 1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.046 2.801 2.323 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.735 1.840 1.668 1.00 0.00 H new ATOM 350 N LEU A 26 -6.848 2.212 -0.723 1.00 0.00 N ATOM 351 CA LEU A 26 -5.792 1.714 -1.598 1.00 0.00 C ATOM 352 C LEU A 26 -5.128 2.859 -2.356 1.00 0.00 C ATOM 353 O LEU A 26 -3.902 2.926 -2.448 1.00 0.00 O ATOM 354 CB LEU A 26 -6.360 0.694 -2.586 1.00 0.00 C ATOM 355 CG LEU A 26 -5.379 0.145 -3.622 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.219 -0.561 -2.937 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.089 -0.800 -4.581 1.00 0.00 C ATOM 0 H LEU A 26 -7.646 1.584 -0.625 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.039 1.229 -0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.766 -0.144 -2.019 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.195 1.155 -3.114 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.981 0.982 -4.196 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.531 -0.945 -3.690 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.694 0.144 -2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.599 -1.388 -2.337 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.375 -1.181 -5.311 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.516 -1.633 -4.022 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.885 -0.264 -5.097 1.00 0.00 H new ATOM 369 N GLN A 27 -5.945 3.758 -2.894 1.00 0.00 N ATOM 370 CA GLN A 27 -5.436 4.901 -3.642 1.00 0.00 C ATOM 371 C GLN A 27 -4.432 5.693 -2.810 1.00 0.00 C ATOM 372 O GLN A 27 -3.311 5.947 -3.249 1.00 0.00 O ATOM 373 CB GLN A 27 -6.589 5.810 -4.073 1.00 0.00 C ATOM 374 CG GLN A 27 -7.571 5.139 -5.020 1.00 0.00 C ATOM 375 CD GLN A 27 -6.920 4.689 -6.313 1.00 0.00 C ATOM 376 OE1 GLN A 27 -6.198 3.693 -6.344 1.00 0.00 O ATOM 377 NE2 GLN A 27 -7.173 5.424 -7.390 1.00 0.00 N ATOM 0 H GLN A 27 -6.962 3.717 -2.826 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.928 4.525 -4.530 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.125 6.148 -3.186 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.180 6.698 -4.556 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.018 4.278 -4.524 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.381 5.831 -5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.778 6.242 -7.318 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.762 5.170 -8.289 1.00 0.00 H new ATOM 386 N ARG A 28 -4.844 6.082 -1.607 1.00 0.00 N ATOM 387 CA ARG A 28 -3.981 6.846 -0.715 1.00 0.00 C ATOM 388 C ARG A 28 -2.828 5.987 -0.206 1.00 0.00 C ATOM 389 O ARG A 28 -1.741 6.492 0.076 1.00 0.00 O ATOM 390 CB ARG A 28 -4.787 7.389 0.467 1.00 0.00 C ATOM 391 CG ARG A 28 -5.140 6.332 1.500 1.00 0.00 C ATOM 392 CD ARG A 28 -5.401 6.951 2.864 1.00 0.00 C ATOM 393 NE ARG A 28 -6.804 7.313 3.042 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.224 8.223 3.913 1.00 0.00 C ATOM 395 NH1 ARG A 28 -6.353 8.861 4.683 1.00 0.00 N ATOM 396 NH2 ARG A 28 -8.518 8.498 4.016 1.00 0.00 N ATOM 0 H ARG A 28 -5.770 5.880 -1.229 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.567 7.682 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.217 8.182 0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.706 7.840 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.023 5.783 1.173 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.327 5.610 1.576 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.107 6.248 3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.780 7.839 2.984 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.500 6.841 2.465 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.357 8.653 4.607 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.679 9.560 5.351 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.192 8.010 3.426 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.839 9.197 4.686 1.00 0.00 H new ATOM 410 N HIS A 29 -3.072 4.685 -0.090 1.00 0.00 N ATOM 411 CA HIS A 29 -2.054 3.756 0.385 1.00 0.00 C ATOM 412 C HIS A 29 -0.905 3.650 -0.614 1.00 0.00 C ATOM 413 O HIS A 29 0.260 3.560 -0.227 1.00 0.00 O ATOM 414 CB HIS A 29 -2.665 2.375 0.624 1.00 0.00 C ATOM 415 CG HIS A 29 -1.652 1.317 0.935 1.00 0.00 C ATOM 416 ND1 HIS A 29 -1.480 0.786 2.196 1.00 0.00 N ATOM 417 CD2 HIS A 29 -0.755 0.688 0.139 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.521 -0.121 2.163 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.064 -0.200 0.926 1.00 0.00 N ATOM 0 H HIS A 29 -3.966 4.250 -0.319 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.660 4.139 1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.376 2.439 1.448 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.228 2.078 -0.261 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.011 1.052 3.025 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.610 0.854 -0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.170 -0.700 3.004 1.00 0.00 H new ATOM 427 N ILE A 30 -1.243 3.662 -1.899 1.00 0.00 N ATOM 428 CA ILE A 30 -0.240 3.568 -2.953 1.00 0.00 C ATOM 429 C ILE A 30 0.580 4.851 -3.047 1.00 0.00 C ATOM 430 O ILE A 30 1.802 4.830 -2.901 1.00 0.00 O ATOM 431 CB ILE A 30 -0.886 3.284 -4.322 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.562 1.911 -4.315 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.157 3.361 -5.426 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.308 1.599 -5.593 1.00 0.00 C ATOM 0 H ILE A 30 -2.203 3.736 -2.235 1.00 0.00 H new ATOM 0 HA ILE A 30 0.416 2.738 -2.691 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.646 4.042 -4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.806 1.144 -4.148 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.257 1.861 -3.477 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.315 3.158 -6.387 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.598 4.358 -5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.937 2.622 -5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.762 0.611 -5.517 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.087 2.345 -5.751 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.614 1.616 -6.433 1.00 0.00 H new ATOM 446 N TRP A 31 -0.101 5.965 -3.290 1.00 0.00 N ATOM 447 CA TRP A 31 0.564 7.258 -3.402 1.00 0.00 C ATOM 448 C TRP A 31 1.648 7.406 -2.340 1.00 0.00 C ATOM 449 O TRP A 31 2.726 7.935 -2.610 1.00 0.00 O ATOM 450 CB TRP A 31 -0.454 8.392 -3.271 1.00 0.00 C ATOM 451 CG TRP A 31 -1.045 8.814 -4.582 1.00 0.00 C ATOM 452 CD1 TRP A 31 -0.418 8.836 -5.794 1.00 0.00 C ATOM 453 CD2 TRP A 31 -2.381 9.277 -4.810 1.00 0.00 C ATOM 454 NE1 TRP A 31 -1.283 9.285 -6.763 1.00 0.00 N ATOM 455 CE2 TRP A 31 -2.494 9.561 -6.185 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.492 9.478 -3.987 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.673 10.036 -6.752 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.662 9.949 -4.552 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.746 10.223 -5.924 1.00 0.00 C ATOM 0 H TRP A 31 -1.113 5.999 -3.413 1.00 0.00 H new ATOM 0 HA TRP A 31 1.034 7.313 -4.384 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.256 8.075 -2.604 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.028 9.251 -2.804 1.00 0.00 H new ATOM 0 HD1 TRP A 31 0.607 8.544 -5.966 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -1.060 9.395 -7.752 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.437 9.269 -2.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -3.739 10.250 -7.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.527 10.109 -3.925 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.675 10.589 -6.335 1.00 0.00 H new ATOM 470 N ALA A 32 1.356 6.935 -1.132 1.00 0.00 N ATOM 471 CA ALA A 32 2.307 7.014 -0.031 1.00 0.00 C ATOM 472 C ALA A 32 3.669 6.465 -0.442 1.00 0.00 C ATOM 473 O ALA A 32 4.695 7.122 -0.260 1.00 0.00 O ATOM 474 CB ALA A 32 1.776 6.261 1.180 1.00 0.00 C ATOM 0 H ALA A 32 0.468 6.495 -0.891 1.00 0.00 H new ATOM 0 HA ALA A 32 2.432 8.064 0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.497 6.328 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.830 6.700 1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.621 5.214 0.918 1.00 0.00 H new ATOM 480 N HIS A 33 3.673 5.257 -0.996 1.00 0.00 N ATOM 481 CA HIS A 33 4.910 4.620 -1.433 1.00 0.00 C ATOM 482 C HIS A 33 5.743 5.576 -2.283 1.00 0.00 C ATOM 483 O HIS A 33 6.971 5.571 -2.214 1.00 0.00 O ATOM 484 CB HIS A 33 4.602 3.350 -2.227 1.00 0.00 C ATOM 485 CG HIS A 33 4.104 2.220 -1.379 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.873 1.611 -0.411 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.906 1.591 -1.359 1.00 0.00 C ATOM 488 CE1 HIS A 33 4.170 0.654 0.168 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.972 0.621 -0.388 1.00 0.00 N ATOM 0 H HIS A 33 2.833 4.699 -1.153 1.00 0.00 H new ATOM 0 HA HIS A 33 5.486 4.354 -0.546 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.856 3.579 -2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.503 3.031 -2.750 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.834 1.860 -0.178 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.056 1.810 -1.989 1.00 0.00 H new ATOM 0 HE1 HIS A 33 4.516 0.008 0.961 1.00 0.00 H new ATOM 497 N GLU A 34 5.065 6.393 -3.083 1.00 0.00 N ATOM 498 CA GLU A 34 5.743 7.352 -3.946 1.00 0.00 C ATOM 499 C GLU A 34 6.033 8.649 -3.196 1.00 0.00 C ATOM 500 O GLU A 34 6.171 9.712 -3.801 1.00 0.00 O ATOM 501 CB GLU A 34 4.894 7.646 -5.185 1.00 0.00 C ATOM 502 CG GLU A 34 4.509 6.402 -5.967 1.00 0.00 C ATOM 503 CD GLU A 34 3.260 6.602 -6.805 1.00 0.00 C ATOM 504 OE1 GLU A 34 2.165 6.718 -6.216 1.00 0.00 O ATOM 505 OE2 GLU A 34 3.379 6.644 -8.047 1.00 0.00 O ATOM 0 H GLU A 34 4.047 6.410 -3.151 1.00 0.00 H new ATOM 0 HA GLU A 34 6.691 6.914 -4.259 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.987 8.168 -4.879 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.444 8.321 -5.840 1.00 0.00 H new ATOM 0 HG2 GLU A 34 5.336 6.116 -6.617 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.348 5.577 -5.273 1.00 0.00 H new ATOM 512 N GLY A 35 6.123 8.554 -1.873 1.00 0.00 N ATOM 513 CA GLY A 35 6.396 9.725 -1.061 1.00 0.00 C ATOM 514 C GLY A 35 5.379 10.829 -1.277 1.00 0.00 C ATOM 515 O GLY A 35 5.743 11.982 -1.510 1.00 0.00 O ATOM 0 H GLY A 35 6.012 7.686 -1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.401 9.441 -0.009 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.392 10.101 -1.295 1.00 0.00 H new ATOM 519 N VAL A 36 4.100 10.476 -1.202 1.00 0.00 N ATOM 520 CA VAL A 36 3.027 11.445 -1.391 1.00 0.00 C ATOM 521 C VAL A 36 1.910 11.234 -0.375 1.00 0.00 C ATOM 522 O VAL A 36 1.571 10.101 -0.035 1.00 0.00 O ATOM 523 CB VAL A 36 2.437 11.359 -2.811 1.00 0.00 C ATOM 524 CG1 VAL A 36 1.175 12.201 -2.917 1.00 0.00 C ATOM 525 CG2 VAL A 36 3.467 11.794 -3.843 1.00 0.00 C ATOM 0 H VAL A 36 3.781 9.526 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 36 3.464 12.433 -1.246 1.00 0.00 H new ATOM 0 HB VAL A 36 2.170 10.322 -3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.773 12.128 -3.927 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.435 11.838 -2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.412 13.242 -2.696 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.033 11.727 -4.841 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.767 12.823 -3.646 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.340 11.144 -3.782 1.00 0.00 H new ATOM 535 N LYS A 37 1.341 12.334 0.107 1.00 0.00 N ATOM 536 CA LYS A 37 0.260 12.272 1.083 1.00 0.00 C ATOM 537 C LYS A 37 -1.012 11.715 0.452 1.00 0.00 C ATOM 538 O LYS A 37 -1.203 11.870 -0.753 1.00 0.00 O ATOM 539 CB LYS A 37 -0.012 13.662 1.663 1.00 0.00 C ATOM 540 CG LYS A 37 1.075 14.151 2.605 1.00 0.00 C ATOM 541 CD LYS A 37 0.836 15.590 3.033 1.00 0.00 C ATOM 542 CE LYS A 37 1.908 16.069 3.999 1.00 0.00 C ATOM 543 NZ LYS A 37 1.789 17.527 4.280 1.00 0.00 N ATOM 0 H LYS A 37 1.611 13.280 -0.163 1.00 0.00 H new ATOM 0 HA LYS A 37 0.568 11.604 1.887 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.119 14.374 0.844 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.962 13.644 2.196 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.110 13.510 3.486 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.045 14.073 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.822 16.235 2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.143 15.673 3.504 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.831 15.512 4.933 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.893 15.858 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.537 17.815 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.888 18.061 3.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.859 17.725 4.701 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.484 -0.855 -0.263 1.00 0.00 ZN