USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=12 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 -136:sc= -6.77! (180deg=-12.1!) USER MOD Single : A 11 LYS NZ :NH3+ -128:sc= 0.443 (180deg=-1.24) USER MOD Single : A 14 TYR OH : rot -147:sc= -0.947 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 163:sc= -0.0203 (180deg=-0.259) USER MOD Single : A 21 LYS NZ :NH3+ 150:sc=-0.000205 (180deg=-0.938) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.125 F(o=-1.4,f=-0.12) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.174 -20.128 -1.145 1.00 0.00 N ATOM 2 CA GLY A 1 4.022 -20.010 -2.019 1.00 0.00 C ATOM 3 C GLY A 1 2.986 -19.041 -1.484 1.00 0.00 C ATOM 4 O GLY A 1 2.630 -18.070 -2.152 1.00 0.00 O ATOM 0 H1 GLY A 1 5.853 -20.801 -1.554 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.628 -19.198 -1.042 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.868 -20.469 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.350 -19.679 -3.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.565 -20.991 -2.148 1.00 0.00 H new ATOM 8 N SER A 2 2.498 -19.306 -0.276 1.00 0.00 N ATOM 9 CA SER A 2 1.492 -18.453 0.346 1.00 0.00 C ATOM 10 C SER A 2 0.281 -18.287 -0.566 1.00 0.00 C ATOM 11 O SER A 2 -0.228 -17.181 -0.745 1.00 0.00 O ATOM 12 CB SER A 2 2.088 -17.082 0.676 1.00 0.00 C ATOM 13 OG SER A 2 2.702 -17.087 1.953 1.00 0.00 O ATOM 0 H SER A 2 2.783 -20.104 0.291 1.00 0.00 H new ATOM 0 HA SER A 2 1.167 -18.932 1.270 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.821 -16.809 -0.083 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.304 -16.325 0.649 1.00 0.00 H new ATOM 0 HG SER A 2 3.076 -16.201 2.139 1.00 0.00 H new ATOM 19 N SER A 3 -0.175 -19.395 -1.141 1.00 0.00 N ATOM 20 CA SER A 3 -1.324 -19.374 -2.039 1.00 0.00 C ATOM 21 C SER A 3 -2.475 -18.580 -1.428 1.00 0.00 C ATOM 22 O SER A 3 -2.724 -18.651 -0.225 1.00 0.00 O ATOM 23 CB SER A 3 -1.781 -20.800 -2.350 1.00 0.00 C ATOM 24 OG SER A 3 -2.044 -21.523 -1.159 1.00 0.00 O ATOM 0 H SER A 3 0.234 -20.319 -1.001 1.00 0.00 H new ATOM 0 HA SER A 3 -1.021 -18.887 -2.966 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.679 -20.771 -2.967 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.013 -21.313 -2.929 1.00 0.00 H new ATOM 0 HG SER A 3 -2.336 -22.431 -1.385 1.00 0.00 H new ATOM 30 N GLY A 4 -3.176 -17.824 -2.268 1.00 0.00 N ATOM 31 CA GLY A 4 -4.292 -17.028 -1.795 1.00 0.00 C ATOM 32 C GLY A 4 -5.592 -17.808 -1.770 1.00 0.00 C ATOM 33 O GLY A 4 -6.041 -18.311 -2.799 1.00 0.00 O ATOM 0 H GLY A 4 -2.990 -17.749 -3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.073 -16.661 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.409 -16.154 -2.436 1.00 0.00 H new ATOM 37 N SER A 5 -6.196 -17.910 -0.590 1.00 0.00 N ATOM 38 CA SER A 5 -7.449 -18.639 -0.434 1.00 0.00 C ATOM 39 C SER A 5 -8.472 -18.191 -1.474 1.00 0.00 C ATOM 40 O SER A 5 -8.236 -17.245 -2.225 1.00 0.00 O ATOM 41 CB SER A 5 -8.012 -18.434 0.973 1.00 0.00 C ATOM 42 OG SER A 5 -8.510 -17.117 1.136 1.00 0.00 O ATOM 0 H SER A 5 -5.838 -17.497 0.271 1.00 0.00 H new ATOM 0 HA SER A 5 -7.244 -19.699 -0.584 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.810 -19.153 1.157 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.233 -18.626 1.711 1.00 0.00 H new ATOM 0 HG SER A 5 -8.866 -17.012 2.043 1.00 0.00 H new ATOM 48 N SER A 6 -9.610 -18.877 -1.510 1.00 0.00 N ATOM 49 CA SER A 6 -10.668 -18.553 -2.459 1.00 0.00 C ATOM 50 C SER A 6 -11.163 -17.124 -2.253 1.00 0.00 C ATOM 51 O SER A 6 -11.211 -16.627 -1.129 1.00 0.00 O ATOM 52 CB SER A 6 -11.833 -19.534 -2.312 1.00 0.00 C ATOM 53 OG SER A 6 -12.991 -19.054 -2.972 1.00 0.00 O ATOM 0 H SER A 6 -9.823 -19.661 -0.893 1.00 0.00 H new ATOM 0 HA SER A 6 -10.257 -18.636 -3.465 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.551 -20.503 -2.725 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.051 -19.689 -1.255 1.00 0.00 H new ATOM 0 HG SER A 6 -13.720 -19.700 -2.864 1.00 0.00 H new ATOM 59 N GLY A 7 -11.531 -16.468 -3.350 1.00 0.00 N ATOM 60 CA GLY A 7 -12.018 -15.103 -3.270 1.00 0.00 C ATOM 61 C GLY A 7 -11.154 -14.133 -4.052 1.00 0.00 C ATOM 62 O GLY A 7 -9.975 -14.395 -4.290 1.00 0.00 O ATOM 0 H GLY A 7 -11.500 -16.858 -4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.039 -15.062 -3.649 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.053 -14.793 -2.225 1.00 0.00 H new ATOM 66 N ARG A 8 -11.743 -13.012 -4.454 1.00 0.00 N ATOM 67 CA ARG A 8 -11.020 -12.001 -5.217 1.00 0.00 C ATOM 68 C ARG A 8 -10.529 -10.880 -4.305 1.00 0.00 C ATOM 69 O ARG A 8 -11.297 -10.323 -3.521 1.00 0.00 O ATOM 70 CB ARG A 8 -11.914 -11.424 -6.316 1.00 0.00 C ATOM 71 CG ARG A 8 -11.964 -12.279 -7.571 1.00 0.00 C ATOM 72 CD ARG A 8 -12.998 -13.388 -7.450 1.00 0.00 C ATOM 73 NE ARG A 8 -14.360 -12.863 -7.408 1.00 0.00 N ATOM 74 CZ ARG A 8 -15.054 -12.535 -8.492 1.00 0.00 C ATOM 75 NH1 ARG A 8 -14.517 -12.676 -9.696 1.00 0.00 N ATOM 76 NH2 ARG A 8 -16.289 -12.064 -8.374 1.00 0.00 N ATOM 0 H ARG A 8 -12.718 -12.781 -4.264 1.00 0.00 H new ATOM 0 HA ARG A 8 -10.154 -12.479 -5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -12.925 -11.307 -5.926 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -11.556 -10.429 -6.579 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -12.201 -11.652 -8.430 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.982 -12.714 -7.755 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -12.898 -14.070 -8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -12.805 -13.967 -6.547 1.00 0.00 H new ATOM 0 HE ARG A 8 -14.802 -12.742 -6.497 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.568 -13.037 -9.792 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -15.053 -12.423 -10.526 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -16.707 -11.953 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -16.821 -11.813 -9.207 1.00 0.00 H new ATOM 90 N ALA A 9 -9.245 -10.555 -4.414 1.00 0.00 N ATOM 91 CA ALA A 9 -8.652 -9.500 -3.600 1.00 0.00 C ATOM 92 C ALA A 9 -7.859 -8.523 -4.462 1.00 0.00 C ATOM 93 O ALA A 9 -7.677 -8.744 -5.659 1.00 0.00 O ATOM 94 CB ALA A 9 -7.761 -10.102 -2.524 1.00 0.00 C ATOM 0 H ALA A 9 -8.595 -11.007 -5.058 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.459 -8.947 -3.120 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.325 -9.303 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.354 -10.755 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.964 -10.680 -2.993 1.00 0.00 H new ATOM 100 N MET A 10 -7.391 -7.443 -3.845 1.00 0.00 N ATOM 101 CA MET A 10 -6.617 -6.433 -4.556 1.00 0.00 C ATOM 102 C MET A 10 -5.169 -6.421 -4.078 1.00 0.00 C ATOM 103 O MET A 10 -4.896 -6.200 -2.898 1.00 0.00 O ATOM 104 CB MET A 10 -7.242 -5.050 -4.361 1.00 0.00 C ATOM 105 CG MET A 10 -6.975 -4.094 -5.513 1.00 0.00 C ATOM 106 SD MET A 10 -5.221 -3.950 -5.903 1.00 0.00 S ATOM 107 CE MET A 10 -4.561 -3.448 -4.315 1.00 0.00 C ATOM 0 H MET A 10 -7.534 -7.245 -2.855 1.00 0.00 H new ATOM 0 HA MET A 10 -6.629 -6.683 -5.617 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.319 -5.162 -4.234 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.856 -4.613 -3.440 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.513 -4.437 -6.397 1.00 0.00 H new ATOM 0 HG3 MET A 10 -7.370 -3.109 -5.262 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.843 -2.641 -4.458 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.374 -3.102 -3.676 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.065 -4.296 -3.843 1.00 0.00 H new ATOM 117 N LYS A 11 -4.244 -6.660 -5.001 1.00 0.00 N ATOM 118 CA LYS A 11 -2.823 -6.677 -4.675 1.00 0.00 C ATOM 119 C LYS A 11 -2.191 -5.312 -4.928 1.00 0.00 C ATOM 120 O LYS A 11 -2.393 -4.708 -5.982 1.00 0.00 O ATOM 121 CB LYS A 11 -2.101 -7.745 -5.499 1.00 0.00 C ATOM 122 CG LYS A 11 -0.595 -7.752 -5.301 1.00 0.00 C ATOM 123 CD LYS A 11 -0.185 -8.675 -4.166 1.00 0.00 C ATOM 124 CE LYS A 11 1.196 -9.267 -4.401 1.00 0.00 C ATOM 125 NZ LYS A 11 2.275 -8.270 -4.161 1.00 0.00 N ATOM 0 H LYS A 11 -4.453 -6.845 -5.982 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.722 -6.915 -3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.498 -8.725 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.319 -7.586 -6.555 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.108 -8.069 -6.223 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.250 -6.740 -5.090 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.190 -8.123 -3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.915 -9.479 -4.067 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.340 -10.124 -3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.264 -9.636 -5.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.908 -8.238 -4.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.853 -7.331 -4.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.819 -8.543 -3.318 1.00 0.00 H new ATOM 139 N CYS A 12 -1.423 -4.830 -3.956 1.00 0.00 N ATOM 140 CA CYS A 12 -0.760 -3.537 -4.073 1.00 0.00 C ATOM 141 C CYS A 12 0.395 -3.607 -5.068 1.00 0.00 C ATOM 142 O CYS A 12 1.205 -4.535 -5.053 1.00 0.00 O ATOM 143 CB CYS A 12 -0.245 -3.079 -2.707 1.00 0.00 C ATOM 144 SG CYS A 12 -0.156 -1.270 -2.515 1.00 0.00 S ATOM 0 H CYS A 12 -1.245 -5.317 -3.077 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.489 -2.814 -4.439 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.894 -3.485 -1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.747 -3.500 -2.545 1.00 0.00 H new ATOM 149 N PRO A 13 0.476 -2.602 -5.952 1.00 0.00 N ATOM 150 CA PRO A 13 1.528 -2.525 -6.970 1.00 0.00 C ATOM 151 C PRO A 13 2.898 -2.234 -6.366 1.00 0.00 C ATOM 152 O PRO A 13 3.915 -2.283 -7.058 1.00 0.00 O ATOM 153 CB PRO A 13 1.077 -1.364 -7.860 1.00 0.00 C ATOM 154 CG PRO A 13 0.228 -0.517 -6.976 1.00 0.00 C ATOM 155 CD PRO A 13 -0.455 -1.463 -6.027 1.00 0.00 C ATOM 0 HA PRO A 13 1.648 -3.467 -7.505 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.930 -0.805 -8.244 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.516 -1.722 -8.723 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.833 0.210 -6.434 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.502 0.046 -7.558 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.612 -1.008 -5.049 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.434 -1.768 -6.398 1.00 0.00 H new ATOM 163 N TYR A 14 2.917 -1.930 -5.073 1.00 0.00 N ATOM 164 CA TYR A 14 4.162 -1.628 -4.377 1.00 0.00 C ATOM 165 C TYR A 14 4.465 -2.686 -3.321 1.00 0.00 C ATOM 166 O TYR A 14 5.419 -3.455 -3.451 1.00 0.00 O ATOM 167 CB TYR A 14 4.084 -0.247 -3.724 1.00 0.00 C ATOM 168 CG TYR A 14 4.156 0.895 -4.713 1.00 0.00 C ATOM 169 CD1 TYR A 14 3.004 1.405 -5.300 1.00 0.00 C ATOM 170 CD2 TYR A 14 5.375 1.464 -5.059 1.00 0.00 C ATOM 171 CE1 TYR A 14 3.066 2.447 -6.204 1.00 0.00 C ATOM 172 CE2 TYR A 14 5.445 2.508 -5.961 1.00 0.00 C ATOM 173 CZ TYR A 14 4.288 2.996 -6.531 1.00 0.00 C ATOM 174 OH TYR A 14 4.354 4.035 -7.431 1.00 0.00 O ATOM 0 H TYR A 14 2.084 -1.886 -4.486 1.00 0.00 H new ATOM 0 HA TYR A 14 4.969 -1.630 -5.110 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.153 -0.172 -3.162 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.898 -0.147 -3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.045 0.979 -5.045 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.283 1.084 -4.615 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.162 2.830 -6.653 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.401 2.940 -6.218 1.00 0.00 H new ATOM 0 HH TYR A 14 5.187 3.972 -7.943 1.00 0.00 H new ATOM 184 N CYS A 15 3.647 -2.720 -2.274 1.00 0.00 N ATOM 185 CA CYS A 15 3.826 -3.682 -1.194 1.00 0.00 C ATOM 186 C CYS A 15 2.989 -4.934 -1.437 1.00 0.00 C ATOM 187 O CYS A 15 2.326 -5.060 -2.468 1.00 0.00 O ATOM 188 CB CYS A 15 3.444 -3.052 0.147 1.00 0.00 C ATOM 189 SG CYS A 15 1.682 -2.608 0.284 1.00 0.00 S ATOM 0 H CYS A 15 2.853 -2.092 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 15 4.877 -3.969 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.696 -3.747 0.948 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.046 -2.157 0.301 1.00 0.00 H new ATOM 194 N ASP A 16 3.024 -5.857 -0.482 1.00 0.00 N ATOM 195 CA ASP A 16 2.267 -7.099 -0.592 1.00 0.00 C ATOM 196 C ASP A 16 1.075 -7.095 0.361 1.00 0.00 C ATOM 197 O ASP A 16 0.798 -8.092 1.029 1.00 0.00 O ATOM 198 CB ASP A 16 3.169 -8.298 -0.294 1.00 0.00 C ATOM 199 CG ASP A 16 4.405 -8.325 -1.172 1.00 0.00 C ATOM 200 OD1 ASP A 16 4.365 -7.732 -2.270 1.00 0.00 O ATOM 201 OD2 ASP A 16 5.412 -8.939 -0.761 1.00 0.00 O ATOM 0 H ASP A 16 3.568 -5.769 0.376 1.00 0.00 H new ATOM 0 HA ASP A 16 1.893 -7.179 -1.613 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.471 -8.270 0.753 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.604 -9.219 -0.439 1.00 0.00 H new ATOM 206 N PHE A 17 0.375 -5.968 0.418 1.00 0.00 N ATOM 207 CA PHE A 17 -0.786 -5.833 1.290 1.00 0.00 C ATOM 208 C PHE A 17 -2.081 -5.882 0.484 1.00 0.00 C ATOM 209 O PHE A 17 -2.308 -5.052 -0.396 1.00 0.00 O ATOM 210 CB PHE A 17 -0.711 -4.522 2.076 1.00 0.00 C ATOM 211 CG PHE A 17 0.223 -4.580 3.251 1.00 0.00 C ATOM 212 CD1 PHE A 17 1.531 -5.010 3.092 1.00 0.00 C ATOM 213 CD2 PHE A 17 -0.206 -4.204 4.513 1.00 0.00 C ATOM 214 CE1 PHE A 17 2.393 -5.065 4.170 1.00 0.00 C ATOM 215 CE2 PHE A 17 0.653 -4.256 5.595 1.00 0.00 C ATOM 216 CZ PHE A 17 1.953 -4.687 5.424 1.00 0.00 C ATOM 0 H PHE A 17 0.591 -5.135 -0.129 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.782 -6.669 1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.390 -3.724 1.406 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.709 -4.261 2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.880 -5.306 2.114 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.222 -3.867 4.653 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.410 -5.403 4.033 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.307 -3.959 6.574 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.625 -4.729 6.269 1.00 0.00 H new ATOM 226 N TYR A 18 -2.925 -6.861 0.791 1.00 0.00 N ATOM 227 CA TYR A 18 -4.195 -7.021 0.094 1.00 0.00 C ATOM 228 C TYR A 18 -5.285 -6.174 0.744 1.00 0.00 C ATOM 229 O TYR A 18 -5.523 -6.267 1.949 1.00 0.00 O ATOM 230 CB TYR A 18 -4.614 -8.492 0.085 1.00 0.00 C ATOM 231 CG TYR A 18 -3.697 -9.378 -0.727 1.00 0.00 C ATOM 232 CD1 TYR A 18 -3.765 -9.397 -2.114 1.00 0.00 C ATOM 233 CD2 TYR A 18 -2.761 -10.197 -0.106 1.00 0.00 C ATOM 234 CE1 TYR A 18 -2.929 -10.205 -2.860 1.00 0.00 C ATOM 235 CE2 TYR A 18 -1.921 -11.008 -0.843 1.00 0.00 C ATOM 236 CZ TYR A 18 -2.009 -11.009 -2.220 1.00 0.00 C ATOM 237 OH TYR A 18 -1.174 -11.815 -2.959 1.00 0.00 O ATOM 0 H TYR A 18 -2.752 -7.555 1.518 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.061 -6.682 -0.933 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.645 -8.859 1.111 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -5.626 -8.570 -0.312 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -4.484 -8.769 -2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.690 -10.199 0.972 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.995 -10.207 -3.938 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -1.199 -11.638 -0.344 1.00 0.00 H new ATOM 0 HH TYR A 18 -0.586 -12.316 -2.357 1.00 0.00 H new ATOM 247 N PHE A 19 -5.943 -5.348 -0.062 1.00 0.00 N ATOM 248 CA PHE A 19 -7.008 -4.483 0.434 1.00 0.00 C ATOM 249 C PHE A 19 -8.360 -4.906 -0.133 1.00 0.00 C ATOM 250 O PHE A 19 -8.430 -5.619 -1.134 1.00 0.00 O ATOM 251 CB PHE A 19 -6.722 -3.025 0.067 1.00 0.00 C ATOM 252 CG PHE A 19 -5.620 -2.408 0.880 1.00 0.00 C ATOM 253 CD1 PHE A 19 -5.891 -1.819 2.104 1.00 0.00 C ATOM 254 CD2 PHE A 19 -4.313 -2.417 0.419 1.00 0.00 C ATOM 255 CE1 PHE A 19 -4.879 -1.249 2.853 1.00 0.00 C ATOM 256 CE2 PHE A 19 -3.297 -1.849 1.164 1.00 0.00 C ATOM 257 CZ PHE A 19 -3.580 -1.265 2.384 1.00 0.00 C ATOM 0 H PHE A 19 -5.758 -5.259 -1.061 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.043 -4.577 1.519 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.458 -2.969 -0.989 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.632 -2.440 0.200 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.904 -1.805 2.477 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.086 -2.873 -0.533 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -5.104 -0.791 3.805 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.283 -1.862 0.793 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.788 -0.822 2.969 1.00 0.00 H new ATOM 267 N MET A 20 -9.432 -4.462 0.516 1.00 0.00 N ATOM 268 CA MET A 20 -10.782 -4.793 0.077 1.00 0.00 C ATOM 269 C MET A 20 -10.891 -4.730 -1.443 1.00 0.00 C ATOM 270 O MET A 20 -10.072 -4.096 -2.109 1.00 0.00 O ATOM 271 CB MET A 20 -11.796 -3.841 0.712 1.00 0.00 C ATOM 272 CG MET A 20 -12.335 -4.328 2.048 1.00 0.00 C ATOM 273 SD MET A 20 -14.016 -3.760 2.368 1.00 0.00 S ATOM 274 CE MET A 20 -14.943 -4.790 1.232 1.00 0.00 C ATOM 0 H MET A 20 -9.391 -3.872 1.347 1.00 0.00 H new ATOM 0 HA MET A 20 -11.001 -5.812 0.397 1.00 0.00 H new ATOM 0 HB2 MET A 20 -11.329 -2.866 0.852 1.00 0.00 H new ATOM 0 HB3 MET A 20 -12.629 -3.699 0.024 1.00 0.00 H new ATOM 0 HG2 MET A 20 -12.314 -5.418 2.068 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.680 -3.981 2.848 1.00 0.00 H new ATOM 0 HE1 MET A 20 -15.996 -4.784 1.512 1.00 0.00 H new ATOM 0 HE2 MET A 20 -14.835 -4.403 0.219 1.00 0.00 H new ATOM 0 HE3 MET A 20 -14.562 -5.811 1.273 1.00 0.00 H new ATOM 284 N LYS A 21 -11.906 -5.392 -1.987 1.00 0.00 N ATOM 285 CA LYS A 21 -12.123 -5.410 -3.429 1.00 0.00 C ATOM 286 C LYS A 21 -11.768 -4.063 -4.050 1.00 0.00 C ATOM 287 O LYS A 21 -11.018 -3.996 -5.023 1.00 0.00 O ATOM 288 CB LYS A 21 -13.580 -5.760 -3.742 1.00 0.00 C ATOM 289 CG LYS A 21 -14.584 -4.844 -3.064 1.00 0.00 C ATOM 290 CD LYS A 21 -15.987 -5.427 -3.106 1.00 0.00 C ATOM 291 CE LYS A 21 -16.715 -5.036 -4.383 1.00 0.00 C ATOM 292 NZ LYS A 21 -16.339 -5.912 -5.526 1.00 0.00 N ATOM 0 H LYS A 21 -12.592 -5.924 -1.451 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.472 -6.171 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.732 -5.717 -4.821 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.772 -6.788 -3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.288 -4.681 -2.028 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.579 -3.870 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.933 -6.513 -3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.553 -5.079 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.791 -5.094 -4.220 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.485 -3.999 -4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.141 -5.987 -6.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.521 -5.504 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.093 -6.858 -5.172 1.00 0.00 H new ATOM 306 N ASN A 22 -12.312 -2.992 -3.480 1.00 0.00 N ATOM 307 CA ASN A 22 -12.051 -1.647 -3.978 1.00 0.00 C ATOM 308 C ASN A 22 -11.251 -0.836 -2.962 1.00 0.00 C ATOM 309 O ASN A 22 -10.178 -0.320 -3.271 1.00 0.00 O ATOM 310 CB ASN A 22 -13.367 -0.933 -4.294 1.00 0.00 C ATOM 311 CG ASN A 22 -13.176 0.244 -5.230 1.00 0.00 C ATOM 312 OD1 ASN A 22 -12.402 1.230 -4.792 1.00 0.00 O flip ATOM 313 ND2 ASN A 22 -13.719 0.267 -6.335 1.00 0.00 N flip ATOM 0 H ASN A 22 -12.936 -3.030 -2.674 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.463 -1.733 -4.892 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -14.063 -1.642 -4.743 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.821 -0.586 -3.366 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.306 -0.513 -6.631 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.582 1.066 -6.954 1.00 0.00 H new ATOM 320 N GLY A 23 -11.782 -0.730 -1.748 1.00 0.00 N ATOM 321 CA GLY A 23 -11.105 0.018 -0.705 1.00 0.00 C ATOM 322 C GLY A 23 -10.472 1.293 -1.224 1.00 0.00 C ATOM 323 O GLY A 23 -9.291 1.311 -1.572 1.00 0.00 O ATOM 0 H GLY A 23 -12.669 -1.149 -1.468 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.818 0.264 0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.336 -0.609 -0.254 1.00 0.00 H new ATOM 327 N SER A 24 -11.258 2.363 -1.278 1.00 0.00 N ATOM 328 CA SER A 24 -10.769 3.648 -1.765 1.00 0.00 C ATOM 329 C SER A 24 -9.414 3.982 -1.147 1.00 0.00 C ATOM 330 O SER A 24 -8.517 4.483 -1.825 1.00 0.00 O ATOM 331 CB SER A 24 -11.775 4.755 -1.445 1.00 0.00 C ATOM 332 OG SER A 24 -11.215 6.036 -1.678 1.00 0.00 O ATOM 0 H SER A 24 -12.237 2.366 -0.990 1.00 0.00 H new ATOM 0 HA SER A 24 -10.649 3.578 -2.846 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.667 4.628 -2.058 1.00 0.00 H new ATOM 0 HB3 SER A 24 -12.089 4.676 -0.404 1.00 0.00 H new ATOM 0 HG SER A 24 -11.878 6.726 -1.468 1.00 0.00 H new ATOM 338 N ASP A 25 -9.275 3.702 0.144 1.00 0.00 N ATOM 339 CA ASP A 25 -8.030 3.972 0.855 1.00 0.00 C ATOM 340 C ASP A 25 -6.825 3.549 0.021 1.00 0.00 C ATOM 341 O ASP A 25 -5.838 4.278 -0.078 1.00 0.00 O ATOM 342 CB ASP A 25 -8.017 3.242 2.199 1.00 0.00 C ATOM 343 CG ASP A 25 -6.612 3.016 2.722 1.00 0.00 C ATOM 344 OD1 ASP A 25 -5.849 2.271 2.072 1.00 0.00 O ATOM 345 OD2 ASP A 25 -6.275 3.586 3.780 1.00 0.00 O ATOM 0 H ASP A 25 -10.008 3.288 0.720 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.967 5.046 1.033 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -8.584 3.820 2.928 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.521 2.281 2.092 1.00 0.00 H new ATOM 350 N LEU A 26 -6.913 2.366 -0.578 1.00 0.00 N ATOM 351 CA LEU A 26 -5.829 1.844 -1.404 1.00 0.00 C ATOM 352 C LEU A 26 -5.189 2.956 -2.228 1.00 0.00 C ATOM 353 O LEU A 26 -3.970 3.124 -2.221 1.00 0.00 O ATOM 354 CB LEU A 26 -6.351 0.743 -2.328 1.00 0.00 C ATOM 355 CG LEU A 26 -5.485 0.424 -3.547 1.00 0.00 C ATOM 356 CD1 LEU A 26 -4.163 -0.193 -3.116 1.00 0.00 C ATOM 357 CD2 LEU A 26 -6.224 -0.505 -4.499 1.00 0.00 C ATOM 0 H LEU A 26 -7.723 1.750 -0.507 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.070 1.425 -0.743 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.470 -0.169 -1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.343 1.029 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.274 1.356 -4.072 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.560 -0.413 -3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.627 0.507 -2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.354 -1.115 -2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.592 -0.721 -5.360 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.467 -1.435 -3.985 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.144 -0.026 -4.835 1.00 0.00 H new ATOM 369 N GLN A 27 -6.021 3.714 -2.936 1.00 0.00 N ATOM 370 CA GLN A 27 -5.535 4.811 -3.765 1.00 0.00 C ATOM 371 C GLN A 27 -4.546 5.680 -2.994 1.00 0.00 C ATOM 372 O GLN A 27 -3.380 5.792 -3.371 1.00 0.00 O ATOM 373 CB GLN A 27 -6.706 5.665 -4.255 1.00 0.00 C ATOM 374 CG GLN A 27 -7.355 5.136 -5.524 1.00 0.00 C ATOM 375 CD GLN A 27 -6.670 5.634 -6.781 1.00 0.00 C ATOM 376 OE1 GLN A 27 -6.823 6.793 -7.168 1.00 0.00 O ATOM 377 NE2 GLN A 27 -5.908 4.759 -7.428 1.00 0.00 N ATOM 0 H GLN A 27 -7.033 3.589 -2.952 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.021 4.382 -4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.458 5.721 -3.468 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.354 6.681 -4.433 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.334 4.046 -5.511 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -8.403 5.435 -5.543 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.809 3.808 -7.072 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.422 5.038 -8.280 1.00 0.00 H new ATOM 386 N ARG A 28 -5.020 6.291 -1.913 1.00 0.00 N ATOM 387 CA ARG A 28 -4.178 7.150 -1.090 1.00 0.00 C ATOM 388 C ARG A 28 -3.010 6.364 -0.502 1.00 0.00 C ATOM 389 O ARG A 28 -1.943 6.920 -0.239 1.00 0.00 O ATOM 390 CB ARG A 28 -5.001 7.781 0.034 1.00 0.00 C ATOM 391 CG ARG A 28 -5.580 6.768 1.007 1.00 0.00 C ATOM 392 CD ARG A 28 -5.989 7.423 2.317 1.00 0.00 C ATOM 393 NE ARG A 28 -6.759 6.518 3.165 1.00 0.00 N ATOM 394 CZ ARG A 28 -7.512 6.925 4.181 1.00 0.00 C ATOM 395 NH1 ARG A 28 -7.597 8.216 4.473 1.00 0.00 N ATOM 396 NH2 ARG A 28 -8.184 6.040 4.907 1.00 0.00 N ATOM 0 H ARG A 28 -5.983 6.207 -1.587 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.778 7.941 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.373 8.482 0.584 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.815 8.358 -0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.446 6.283 0.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.844 5.989 1.203 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.098 7.751 2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.580 8.314 2.107 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.717 5.518 2.967 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.083 8.900 3.917 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.176 8.525 5.254 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.123 5.046 4.685 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.762 6.354 5.687 1.00 0.00 H new ATOM 410 N HIS A 29 -3.220 5.068 -0.295 1.00 0.00 N ATOM 411 CA HIS A 29 -2.185 4.205 0.263 1.00 0.00 C ATOM 412 C HIS A 29 -1.029 4.039 -0.719 1.00 0.00 C ATOM 413 O HIS A 29 0.138 4.085 -0.330 1.00 0.00 O ATOM 414 CB HIS A 29 -2.769 2.837 0.617 1.00 0.00 C ATOM 415 CG HIS A 29 -1.735 1.762 0.756 1.00 0.00 C ATOM 416 ND1 HIS A 29 -0.979 1.587 1.896 1.00 0.00 N ATOM 417 CD2 HIS A 29 -1.335 0.802 -0.111 1.00 0.00 C ATOM 418 CE1 HIS A 29 -0.157 0.567 1.724 1.00 0.00 C ATOM 419 NE2 HIS A 29 -0.353 0.073 0.515 1.00 0.00 N ATOM 0 H HIS A 29 -4.097 4.592 -0.505 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.804 4.675 1.170 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.324 2.919 1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.483 2.546 -0.153 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.044 2.156 2.740 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.717 0.640 -1.108 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.554 0.200 2.449 1.00 0.00 H new ATOM 427 N ILE A 30 -1.362 3.845 -1.990 1.00 0.00 N ATOM 428 CA ILE A 30 -0.351 3.672 -3.026 1.00 0.00 C ATOM 429 C ILE A 30 0.555 4.895 -3.119 1.00 0.00 C ATOM 430 O ILE A 30 1.762 4.804 -2.893 1.00 0.00 O ATOM 431 CB ILE A 30 -0.993 3.418 -4.403 1.00 0.00 C ATOM 432 CG1 ILE A 30 -1.795 2.115 -4.383 1.00 0.00 C ATOM 433 CG2 ILE A 30 0.075 3.372 -5.485 1.00 0.00 C ATOM 434 CD1 ILE A 30 -2.478 1.806 -5.697 1.00 0.00 C ATOM 0 H ILE A 30 -2.324 3.804 -2.328 1.00 0.00 H new ATOM 0 HA ILE A 30 0.243 2.802 -2.745 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.674 4.239 -4.627 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.129 1.291 -4.127 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -2.547 2.173 -3.596 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.394 3.192 -6.452 1.00 0.00 H new ATOM 0 HG22 ILE A 30 0.607 4.323 -5.512 1.00 0.00 H new ATOM 0 HG23 ILE A 30 0.779 2.568 -5.268 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -3.028 0.869 -5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -3.170 2.611 -5.945 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.729 1.716 -6.484 1.00 0.00 H new ATOM 446 N TRP A 31 -0.034 6.038 -3.450 1.00 0.00 N ATOM 447 CA TRP A 31 0.720 7.280 -3.571 1.00 0.00 C ATOM 448 C TRP A 31 1.708 7.431 -2.419 1.00 0.00 C ATOM 449 O TRP A 31 2.809 7.951 -2.598 1.00 0.00 O ATOM 450 CB TRP A 31 -0.231 8.478 -3.603 1.00 0.00 C ATOM 451 CG TRP A 31 -0.670 8.850 -4.987 1.00 0.00 C ATOM 452 CD1 TRP A 31 0.092 8.835 -6.121 1.00 0.00 C ATOM 453 CD2 TRP A 31 -1.973 9.294 -5.383 1.00 0.00 C ATOM 454 NE1 TRP A 31 -0.659 9.243 -7.197 1.00 0.00 N ATOM 455 CE2 TRP A 31 -1.929 9.530 -6.771 1.00 0.00 C ATOM 456 CE3 TRP A 31 -3.172 9.514 -4.700 1.00 0.00 C ATOM 457 CZ2 TRP A 31 -3.038 9.975 -7.485 1.00 0.00 C ATOM 458 CZ3 TRP A 31 -4.271 9.956 -5.410 1.00 0.00 C ATOM 459 CH2 TRP A 31 -4.199 10.182 -6.792 1.00 0.00 C ATOM 0 H TRP A 31 -1.032 6.131 -3.639 1.00 0.00 H new ATOM 0 HA TRP A 31 1.281 7.245 -4.505 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -1.110 8.252 -2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 31 0.260 9.335 -3.142 1.00 0.00 H new ATOM 0 HD1 TRP A 31 1.131 8.545 -6.165 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -0.325 9.320 -8.158 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -3.238 9.341 -3.636 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -2.984 10.151 -8.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -5.202 10.131 -4.892 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.077 10.526 -7.319 1.00 0.00 H new ATOM 470 N ALA A 32 1.307 6.974 -1.237 1.00 0.00 N ATOM 471 CA ALA A 32 2.158 7.057 -0.057 1.00 0.00 C ATOM 472 C ALA A 32 3.520 6.421 -0.317 1.00 0.00 C ATOM 473 O ALA A 32 4.559 7.015 -0.026 1.00 0.00 O ATOM 474 CB ALA A 32 1.480 6.390 1.130 1.00 0.00 C ATOM 0 H ALA A 32 0.398 6.542 -1.072 1.00 0.00 H new ATOM 0 HA ALA A 32 2.316 8.111 0.174 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.127 6.459 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.534 6.891 1.337 1.00 0.00 H new ATOM 0 HB3 ALA A 32 1.292 5.341 0.900 1.00 0.00 H new ATOM 480 N HIS A 33 3.508 5.211 -0.866 1.00 0.00 N ATOM 481 CA HIS A 33 4.743 4.494 -1.165 1.00 0.00 C ATOM 482 C HIS A 33 5.772 5.427 -1.795 1.00 0.00 C ATOM 483 O HIS A 33 6.857 5.628 -1.249 1.00 0.00 O ATOM 484 CB HIS A 33 4.461 3.318 -2.101 1.00 0.00 C ATOM 485 CG HIS A 33 3.844 2.140 -1.413 1.00 0.00 C ATOM 486 ND1 HIS A 33 4.459 1.465 -0.379 1.00 0.00 N ATOM 487 CD2 HIS A 33 2.660 1.517 -1.615 1.00 0.00 C ATOM 488 CE1 HIS A 33 3.680 0.477 0.024 1.00 0.00 C ATOM 489 NE2 HIS A 33 2.581 0.487 -0.710 1.00 0.00 N ATOM 0 H HIS A 33 2.657 4.706 -1.113 1.00 0.00 H new ATOM 0 HA HIS A 33 5.150 4.112 -0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.798 3.651 -2.899 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.394 3.006 -2.571 1.00 0.00 H new ATOM 0 HD1 HIS A 33 5.373 1.693 0.013 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.915 1.781 -2.351 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.903 -0.220 0.818 1.00 0.00 H new ATOM 497 N GLU A 34 5.425 5.991 -2.948 1.00 0.00 N ATOM 498 CA GLU A 34 6.321 6.901 -3.652 1.00 0.00 C ATOM 499 C GLU A 34 6.823 8.000 -2.721 1.00 0.00 C ATOM 500 O GLU A 34 8.026 8.230 -2.605 1.00 0.00 O ATOM 501 CB GLU A 34 5.610 7.522 -4.856 1.00 0.00 C ATOM 502 CG GLU A 34 5.149 6.502 -5.884 1.00 0.00 C ATOM 503 CD GLU A 34 6.299 5.915 -6.679 1.00 0.00 C ATOM 504 OE1 GLU A 34 7.275 5.448 -6.055 1.00 0.00 O ATOM 505 OE2 GLU A 34 6.223 5.922 -7.925 1.00 0.00 O ATOM 0 H GLU A 34 4.531 5.834 -3.414 1.00 0.00 H new ATOM 0 HA GLU A 34 7.179 6.327 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 34 4.747 8.088 -4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 34 6.282 8.232 -5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 34 4.614 5.698 -5.378 1.00 0.00 H new ATOM 0 HG3 GLU A 34 4.443 6.974 -6.567 1.00 0.00 H new ATOM 512 N GLY A 35 5.890 8.678 -2.058 1.00 0.00 N ATOM 513 CA GLY A 35 6.257 9.746 -1.146 1.00 0.00 C ATOM 514 C GLY A 35 5.241 10.871 -1.133 1.00 0.00 C ATOM 515 O GLY A 35 5.583 12.030 -1.366 1.00 0.00 O ATOM 0 H GLY A 35 4.888 8.507 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.359 9.341 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.231 10.144 -1.430 1.00 0.00 H new ATOM 519 N VAL A 36 3.985 10.529 -0.860 1.00 0.00 N ATOM 520 CA VAL A 36 2.915 11.519 -0.817 1.00 0.00 C ATOM 521 C VAL A 36 2.108 11.400 0.471 1.00 0.00 C ATOM 522 O VAL A 36 1.771 10.299 0.907 1.00 0.00 O ATOM 523 CB VAL A 36 1.966 11.371 -2.021 1.00 0.00 C ATOM 524 CG1 VAL A 36 0.867 12.421 -1.966 1.00 0.00 C ATOM 525 CG2 VAL A 36 2.742 11.466 -3.326 1.00 0.00 C ATOM 0 H VAL A 36 3.684 9.574 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 36 3.389 12.500 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 36 1.498 10.388 -1.975 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.206 12.301 -2.824 1.00 0.00 H new ATOM 0 HG12 VAL A 36 0.294 12.300 -1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.313 13.416 -1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.056 11.359 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.239 12.434 -3.384 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.488 10.672 -3.364 1.00 0.00 H new ATOM 535 N LYS A 37 1.799 12.541 1.076 1.00 0.00 N ATOM 536 CA LYS A 37 1.029 12.568 2.314 1.00 0.00 C ATOM 537 C LYS A 37 -0.440 12.867 2.035 1.00 0.00 C ATOM 538 O LYS A 37 -1.152 13.285 2.946 1.00 0.00 O ATOM 539 CB LYS A 37 1.601 13.615 3.273 1.00 0.00 C ATOM 540 CG LYS A 37 1.304 15.046 2.857 1.00 0.00 C ATOM 541 CD LYS A 37 2.221 15.501 1.733 1.00 0.00 C ATOM 542 CE LYS A 37 2.471 17.000 1.791 1.00 0.00 C ATOM 543 NZ LYS A 37 3.011 17.523 0.506 1.00 0.00 N ATOM 0 H LYS A 37 2.070 13.461 0.729 1.00 0.00 H new ATOM 0 HA LYS A 37 1.099 11.584 2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.195 13.443 4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.681 13.482 3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 37 0.266 15.124 2.535 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.423 15.708 3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.170 14.970 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.777 15.242 0.772 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.540 17.514 2.030 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.172 17.220 2.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.168 18.548 0.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.912 17.051 0.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.331 17.336 -0.258 1.00 0.00 H new TER 557 LYS A 37 HETATM 558 ZN ZN A 181 1.023 -0.739 -0.674 1.00 0.00 ZN