USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.00605 (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= 0.00299 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -154:sc= -2.09 (180deg=-3.77) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 176:sc= 0 (180deg=-0.0208) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0337 K(o=-0.034,f=-0.79) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.25 K(o=1.3,f=-0.53) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.758 -16.424 -1.364 1.00 0.00 N ATOM 2 CA GLY A 1 6.716 -16.802 -0.386 1.00 0.00 C ATOM 3 C GLY A 1 5.932 -18.019 -0.856 1.00 0.00 C ATOM 4 O GLY A 1 5.575 -18.111 -2.032 1.00 0.00 O ATOM 0 H1 GLY A 1 7.743 -15.394 -1.506 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.691 -16.710 -1.005 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.574 -16.901 -2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.179 -17.015 0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.035 -15.964 -0.235 1.00 0.00 H new ATOM 10 N SER A 2 5.655 -18.962 0.051 1.00 0.00 N ATOM 11 CA SER A 2 5.024 -20.260 -0.267 1.00 0.00 C ATOM 12 C SER A 2 3.521 -20.187 -0.583 1.00 0.00 C ATOM 13 O SER A 2 2.989 -21.092 -1.233 1.00 0.00 O ATOM 14 CB SER A 2 5.241 -21.242 0.894 1.00 0.00 C ATOM 15 OG SER A 2 6.623 -21.356 1.207 1.00 0.00 O ATOM 0 H SER A 2 5.864 -18.849 1.043 1.00 0.00 H new ATOM 0 HA SER A 2 5.512 -20.602 -1.180 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.692 -20.902 1.772 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.842 -22.221 0.628 1.00 0.00 H new ATOM 0 HG SER A 2 6.739 -21.985 1.950 1.00 0.00 H new ATOM 21 N SER A 3 2.840 -19.115 -0.157 1.00 0.00 N ATOM 22 CA SER A 3 1.393 -18.890 -0.335 1.00 0.00 C ATOM 23 C SER A 3 1.091 -17.443 -0.746 1.00 0.00 C ATOM 24 O SER A 3 1.747 -16.507 -0.280 1.00 0.00 O ATOM 25 CB SER A 3 0.629 -19.214 0.958 1.00 0.00 C ATOM 26 OG SER A 3 0.816 -20.570 1.342 1.00 0.00 O ATOM 0 H SER A 3 3.296 -18.350 0.340 1.00 0.00 H new ATOM 0 HA SER A 3 1.064 -19.556 -1.133 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.969 -18.557 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.433 -19.018 0.814 1.00 0.00 H new ATOM 0 HG SER A 3 0.320 -20.747 2.168 1.00 0.00 H new ATOM 32 N GLY A 4 0.083 -17.254 -1.603 1.00 0.00 N ATOM 33 CA GLY A 4 -0.401 -15.935 -2.036 1.00 0.00 C ATOM 34 C GLY A 4 -1.339 -15.254 -1.027 1.00 0.00 C ATOM 35 O GLY A 4 -1.878 -15.894 -0.119 1.00 0.00 O ATOM 0 H GLY A 4 -0.431 -18.027 -2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.456 -15.286 -2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.923 -16.045 -2.986 1.00 0.00 H new ATOM 39 N SER A 5 -1.556 -13.948 -1.203 1.00 0.00 N ATOM 40 CA SER A 5 -2.525 -13.141 -0.442 1.00 0.00 C ATOM 41 C SER A 5 -3.967 -13.318 -0.951 1.00 0.00 C ATOM 42 O SER A 5 -4.202 -13.692 -2.106 1.00 0.00 O ATOM 43 CB SER A 5 -2.100 -11.665 -0.449 1.00 0.00 C ATOM 44 OG SER A 5 -1.885 -11.196 -1.772 1.00 0.00 O ATOM 0 H SER A 5 -1.049 -13.402 -1.900 1.00 0.00 H new ATOM 0 HA SER A 5 -2.522 -13.501 0.587 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.869 -11.061 0.033 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.187 -11.544 0.135 1.00 0.00 H new ATOM 0 HG SER A 5 -1.617 -10.254 -1.746 1.00 0.00 H new ATOM 50 N SER A 6 -4.953 -13.074 -0.080 1.00 0.00 N ATOM 51 CA SER A 6 -6.382 -13.295 -0.367 1.00 0.00 C ATOM 52 C SER A 6 -6.992 -12.211 -1.269 1.00 0.00 C ATOM 53 O SER A 6 -6.725 -11.019 -1.095 1.00 0.00 O ATOM 54 CB SER A 6 -7.187 -13.381 0.937 1.00 0.00 C ATOM 55 OG SER A 6 -6.683 -14.419 1.767 1.00 0.00 O ATOM 0 H SER A 6 -4.782 -12.712 0.858 1.00 0.00 H new ATOM 0 HA SER A 6 -6.439 -14.240 -0.907 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.137 -12.429 1.465 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.237 -13.566 0.711 1.00 0.00 H new ATOM 0 HG SER A 6 -7.206 -14.459 2.595 1.00 0.00 H new ATOM 61 N GLY A 7 -7.865 -12.619 -2.199 1.00 0.00 N ATOM 62 CA GLY A 7 -8.602 -11.723 -3.101 1.00 0.00 C ATOM 63 C GLY A 7 -7.724 -10.954 -4.102 1.00 0.00 C ATOM 64 O GLY A 7 -6.566 -11.304 -4.354 1.00 0.00 O ATOM 0 H GLY A 7 -8.084 -13.604 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.333 -12.310 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.160 -11.004 -2.501 1.00 0.00 H new ATOM 68 N ARG A 8 -8.279 -9.879 -4.680 1.00 0.00 N ATOM 69 CA ARG A 8 -7.597 -8.974 -5.628 1.00 0.00 C ATOM 70 C ARG A 8 -6.772 -7.903 -4.897 1.00 0.00 C ATOM 71 O ARG A 8 -7.008 -6.701 -5.035 1.00 0.00 O ATOM 72 CB ARG A 8 -8.611 -8.390 -6.638 1.00 0.00 C ATOM 73 CG ARG A 8 -9.379 -9.440 -7.467 1.00 0.00 C ATOM 74 CD ARG A 8 -8.496 -10.456 -8.209 1.00 0.00 C ATOM 75 NE ARG A 8 -7.569 -9.806 -9.158 1.00 0.00 N ATOM 76 CZ ARG A 8 -6.554 -10.376 -9.787 1.00 0.00 C ATOM 77 NH1 ARG A 8 -6.258 -11.636 -9.628 1.00 0.00 N ATOM 78 NH2 ARG A 8 -5.806 -9.682 -10.597 1.00 0.00 N ATOM 0 H ARG A 8 -9.244 -9.603 -4.498 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.874 -9.550 -6.206 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.332 -7.779 -6.095 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.081 -7.726 -7.321 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -10.052 -9.983 -6.803 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.001 -8.921 -8.196 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.923 -11.034 -7.484 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.130 -11.160 -8.748 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.728 -8.816 -9.348 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.817 -12.216 -9.002 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.468 -12.041 -10.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.001 -8.693 -10.750 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.025 -10.128 -11.078 1.00 0.00 H new ATOM 92 N ALA A 9 -5.826 -8.353 -4.073 1.00 0.00 N ATOM 93 CA ALA A 9 -4.943 -7.498 -3.279 1.00 0.00 C ATOM 94 C ALA A 9 -3.925 -6.707 -4.128 1.00 0.00 C ATOM 95 O ALA A 9 -3.647 -7.027 -5.288 1.00 0.00 O ATOM 96 CB ALA A 9 -4.238 -8.357 -2.225 1.00 0.00 C ATOM 0 H ALA A 9 -5.648 -9.348 -3.935 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.561 -6.741 -2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.577 -7.730 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.982 -8.821 -1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.653 -9.132 -2.720 1.00 0.00 H new ATOM 102 N MET A 10 -3.350 -5.679 -3.505 1.00 0.00 N ATOM 103 CA MET A 10 -2.357 -4.751 -4.049 1.00 0.00 C ATOM 104 C MET A 10 -1.028 -4.946 -3.304 1.00 0.00 C ATOM 105 O MET A 10 -1.046 -5.035 -2.074 1.00 0.00 O ATOM 106 CB MET A 10 -2.926 -3.333 -3.851 1.00 0.00 C ATOM 107 CG MET A 10 -2.326 -2.235 -4.733 1.00 0.00 C ATOM 108 SD MET A 10 -0.561 -1.833 -4.589 1.00 0.00 S ATOM 109 CE MET A 10 -0.291 -1.765 -2.796 1.00 0.00 C ATOM 0 H MET A 10 -3.582 -5.456 -2.537 1.00 0.00 H new ATOM 0 HA MET A 10 -2.161 -4.922 -5.107 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.001 -3.367 -4.030 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.785 -3.050 -2.808 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.514 -2.511 -5.771 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.886 -1.320 -4.540 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.553 -1.110 -2.580 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.185 -1.378 -2.308 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.078 -2.766 -2.422 1.00 0.00 H new ATOM 119 N LYS A 11 0.117 -4.954 -4.003 1.00 0.00 N ATOM 120 CA LYS A 11 1.471 -5.015 -3.409 1.00 0.00 C ATOM 121 C LYS A 11 2.254 -3.709 -3.616 1.00 0.00 C ATOM 122 O LYS A 11 2.338 -3.213 -4.741 1.00 0.00 O ATOM 123 CB LYS A 11 2.227 -6.216 -3.995 1.00 0.00 C ATOM 124 CG LYS A 11 3.472 -6.566 -3.166 1.00 0.00 C ATOM 125 CD LYS A 11 4.160 -7.816 -3.728 1.00 0.00 C ATOM 126 CE LYS A 11 5.330 -8.224 -2.827 1.00 0.00 C ATOM 127 NZ LYS A 11 5.961 -9.482 -3.299 1.00 0.00 N ATOM 0 H LYS A 11 0.133 -4.917 -5.022 1.00 0.00 H new ATOM 0 HA LYS A 11 1.369 -5.143 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.563 -7.079 -4.035 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.524 -5.994 -5.020 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.168 -5.727 -3.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.188 -6.736 -2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.443 -8.634 -3.799 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.520 -7.619 -4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.073 -7.427 -2.809 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.976 -8.354 -1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.750 -9.732 -2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.257 -10.247 -3.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.319 -9.349 -4.266 1.00 0.00 H new ATOM 141 N CYS A 12 2.849 -3.181 -2.543 1.00 0.00 N ATOM 142 CA CYS A 12 3.569 -1.904 -2.515 1.00 0.00 C ATOM 143 C CYS A 12 4.678 -1.814 -3.594 1.00 0.00 C ATOM 144 O CYS A 12 5.398 -2.794 -3.828 1.00 0.00 O ATOM 145 CB CYS A 12 4.132 -1.763 -1.095 1.00 0.00 C ATOM 146 SG CYS A 12 5.252 -0.331 -0.903 1.00 0.00 S ATOM 0 H CYS A 12 2.843 -3.648 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 12 2.895 -1.082 -2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.305 -1.666 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.669 -2.674 -0.832 1.00 0.00 H new ATOM 151 N PRO A 13 4.844 -0.650 -4.259 1.00 0.00 N ATOM 152 CA PRO A 13 5.863 -0.469 -5.292 1.00 0.00 C ATOM 153 C PRO A 13 7.304 -0.362 -4.743 1.00 0.00 C ATOM 154 O PRO A 13 8.244 -0.286 -5.541 1.00 0.00 O ATOM 155 CB PRO A 13 5.415 0.753 -6.103 1.00 0.00 C ATOM 156 CG PRO A 13 4.515 1.544 -5.155 1.00 0.00 C ATOM 157 CD PRO A 13 3.967 0.510 -4.183 1.00 0.00 C ATOM 0 HA PRO A 13 5.931 -1.353 -5.926 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.269 1.348 -6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.876 0.455 -7.002 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.076 2.319 -4.633 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.711 2.042 -5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.942 0.909 -3.169 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.944 0.238 -4.444 1.00 0.00 H new ATOM 165 N TYR A 14 7.500 -0.385 -3.416 1.00 0.00 N ATOM 166 CA TYR A 14 8.816 -0.285 -2.758 1.00 0.00 C ATOM 167 C TYR A 14 9.139 -1.440 -1.791 1.00 0.00 C ATOM 168 O TYR A 14 10.322 -1.743 -1.600 1.00 0.00 O ATOM 169 CB TYR A 14 8.905 1.045 -2.000 1.00 0.00 C ATOM 170 CG TYR A 14 8.896 2.288 -2.868 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.673 2.803 -3.338 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.105 2.932 -3.197 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.663 3.937 -4.174 1.00 0.00 C ATOM 174 CE2 TYR A 14 10.095 4.087 -4.003 1.00 0.00 C ATOM 175 CZ TYR A 14 8.872 4.584 -4.507 1.00 0.00 C ATOM 176 OH TYR A 14 8.851 5.675 -5.318 1.00 0.00 O ATOM 0 H TYR A 14 6.730 -0.476 -2.753 1.00 0.00 H new ATOM 0 HA TYR A 14 9.555 -0.344 -3.557 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.070 1.103 -1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.818 1.044 -1.405 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.744 2.329 -3.058 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.042 2.539 -2.830 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.727 4.312 -4.561 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.021 4.592 -4.236 1.00 0.00 H new ATOM 0 HH TYR A 14 9.765 6.003 -5.449 1.00 0.00 H new ATOM 186 N CYS A 15 8.131 -2.081 -1.181 1.00 0.00 N ATOM 187 CA CYS A 15 8.311 -3.172 -0.210 1.00 0.00 C ATOM 188 C CYS A 15 7.307 -4.335 -0.384 1.00 0.00 C ATOM 189 O CYS A 15 6.538 -4.396 -1.346 1.00 0.00 O ATOM 190 CB CYS A 15 8.349 -2.589 1.218 1.00 0.00 C ATOM 191 SG CYS A 15 6.709 -2.099 1.821 1.00 0.00 S ATOM 0 H CYS A 15 7.152 -1.853 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 15 9.273 -3.645 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.774 -3.329 1.896 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.011 -1.723 1.235 1.00 0.00 H new ATOM 196 N ASP A 16 7.351 -5.305 0.531 1.00 0.00 N ATOM 197 CA ASP A 16 6.525 -6.520 0.514 1.00 0.00 C ATOM 198 C ASP A 16 5.109 -6.342 1.107 1.00 0.00 C ATOM 199 O ASP A 16 4.331 -7.296 1.116 1.00 0.00 O ATOM 200 CB ASP A 16 7.295 -7.663 1.196 1.00 0.00 C ATOM 201 CG ASP A 16 7.485 -7.436 2.706 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.372 -6.635 3.089 1.00 0.00 O ATOM 203 OD2 ASP A 16 6.769 -8.072 3.517 1.00 0.00 O ATOM 0 H ASP A 16 7.982 -5.268 1.331 1.00 0.00 H new ATOM 0 HA ASP A 16 6.342 -6.768 -0.532 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.760 -8.600 1.038 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.271 -7.770 0.724 1.00 0.00 H new ATOM 208 N PHE A 17 4.757 -5.150 1.603 1.00 0.00 N ATOM 209 CA PHE A 17 3.490 -4.898 2.303 1.00 0.00 C ATOM 210 C PHE A 17 2.264 -4.841 1.361 1.00 0.00 C ATOM 211 O PHE A 17 2.354 -4.366 0.224 1.00 0.00 O ATOM 212 CB PHE A 17 3.635 -3.623 3.147 1.00 0.00 C ATOM 213 CG PHE A 17 2.608 -3.480 4.256 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.860 -4.031 5.527 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.405 -2.791 4.023 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.913 -3.890 6.559 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.459 -2.647 5.054 1.00 0.00 C ATOM 218 CZ PHE A 17 0.712 -3.196 6.322 1.00 0.00 C ATOM 0 H PHE A 17 5.350 -4.323 1.529 1.00 0.00 H new ATOM 0 HA PHE A 17 3.289 -5.747 2.957 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.632 -3.606 3.588 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.563 -2.757 2.489 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.782 -4.563 5.711 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.206 -2.370 3.048 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.108 -4.314 7.533 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.462 -2.114 4.871 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.014 -3.086 7.114 1.00 0.00 H new ATOM 228 N TYR A 18 1.105 -5.302 1.854 1.00 0.00 N ATOM 229 CA TYR A 18 -0.153 -5.405 1.099 1.00 0.00 C ATOM 230 C TYR A 18 -1.244 -4.399 1.504 1.00 0.00 C ATOM 231 O TYR A 18 -1.394 -4.047 2.676 1.00 0.00 O ATOM 232 CB TYR A 18 -0.704 -6.836 1.189 1.00 0.00 C ATOM 233 CG TYR A 18 0.180 -7.834 0.480 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.110 -7.939 -0.920 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.130 -8.581 1.198 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.019 -8.752 -1.613 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.029 -9.416 0.509 1.00 0.00 C ATOM 238 CZ TYR A 18 1.987 -9.497 -0.902 1.00 0.00 C ATOM 239 OH TYR A 18 2.878 -10.277 -1.572 1.00 0.00 O ATOM 0 H TYR A 18 1.014 -5.623 2.818 1.00 0.00 H new ATOM 0 HA TYR A 18 0.108 -5.150 0.072 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.802 -7.120 2.237 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.704 -6.866 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.646 -7.392 -1.464 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.170 -8.514 2.275 1.00 0.00 H new ATOM 0 HE1 TYR A 18 0.979 -8.809 -2.691 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.754 -9.997 1.060 1.00 0.00 H new ATOM 0 HH TYR A 18 3.473 -10.719 -0.931 1.00 0.00 H new ATOM 249 N PHE A 19 -2.060 -4.013 0.518 1.00 0.00 N ATOM 250 CA PHE A 19 -3.291 -3.221 0.661 1.00 0.00 C ATOM 251 C PHE A 19 -4.436 -3.836 -0.170 1.00 0.00 C ATOM 252 O PHE A 19 -4.228 -4.779 -0.936 1.00 0.00 O ATOM 253 CB PHE A 19 -3.017 -1.761 0.252 1.00 0.00 C ATOM 254 CG PHE A 19 -2.143 -0.982 1.220 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.742 -0.997 1.090 1.00 0.00 C ATOM 256 CD2 PHE A 19 -2.739 -0.223 2.247 1.00 0.00 C ATOM 257 CE1 PHE A 19 0.057 -0.239 1.964 1.00 0.00 C ATOM 258 CE2 PHE A 19 -1.936 0.514 3.136 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.539 0.508 2.994 1.00 0.00 C ATOM 0 H PHE A 19 -1.871 -4.257 -0.454 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.607 -3.233 1.704 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.542 -1.756 -0.729 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.970 -1.243 0.147 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.279 -1.592 0.317 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.814 -0.207 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.130 -0.231 1.843 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.395 1.086 3.929 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.076 1.077 3.675 1.00 0.00 H new ATOM 269 N MET A 20 -5.655 -3.304 -0.034 1.00 0.00 N ATOM 270 CA MET A 20 -6.855 -3.761 -0.753 1.00 0.00 C ATOM 271 C MET A 20 -7.732 -2.571 -1.190 1.00 0.00 C ATOM 272 O MET A 20 -7.768 -1.541 -0.511 1.00 0.00 O ATOM 273 CB MET A 20 -7.617 -4.747 0.155 1.00 0.00 C ATOM 274 CG MET A 20 -8.666 -5.569 -0.602 1.00 0.00 C ATOM 275 SD MET A 20 -9.582 -6.766 0.408 1.00 0.00 S ATOM 276 CE MET A 20 -10.647 -5.644 1.360 1.00 0.00 C ATOM 0 H MET A 20 -5.842 -2.523 0.595 1.00 0.00 H new ATOM 0 HA MET A 20 -6.568 -4.273 -1.671 1.00 0.00 H new ATOM 0 HB2 MET A 20 -6.904 -5.424 0.626 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.107 -4.192 0.955 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.379 -4.884 -1.062 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.170 -6.104 -1.412 1.00 0.00 H new ATOM 0 HE1 MET A 20 -11.327 -6.227 1.981 1.00 0.00 H new ATOM 0 HE2 MET A 20 -10.030 -5.008 1.995 1.00 0.00 H new ATOM 0 HE3 MET A 20 -11.224 -5.022 0.676 1.00 0.00 H new ATOM 286 N LYS A 21 -8.432 -2.703 -2.331 1.00 0.00 N ATOM 287 CA LYS A 21 -9.374 -1.711 -2.906 1.00 0.00 C ATOM 288 C LYS A 21 -8.811 -0.278 -3.049 1.00 0.00 C ATOM 289 O LYS A 21 -9.558 0.700 -2.995 1.00 0.00 O ATOM 290 CB LYS A 21 -10.736 -1.783 -2.172 1.00 0.00 C ATOM 291 CG LYS A 21 -11.500 -3.083 -2.482 1.00 0.00 C ATOM 292 CD LYS A 21 -12.766 -3.260 -1.629 1.00 0.00 C ATOM 293 CE LYS A 21 -13.811 -2.170 -1.903 1.00 0.00 C ATOM 294 NZ LYS A 21 -15.060 -2.402 -1.129 1.00 0.00 N ATOM 0 H LYS A 21 -8.357 -3.541 -2.908 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.536 -1.997 -3.945 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.571 -1.709 -1.097 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.347 -0.928 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.776 -3.092 -3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.838 -3.933 -2.319 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.203 -4.238 -1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.495 -3.243 -0.573 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.397 -1.195 -1.644 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.041 -2.146 -2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.744 -1.647 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.467 -3.321 -1.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.843 -2.400 -0.112 1.00 0.00 H new ATOM 308 N ASN A 22 -7.493 -0.156 -3.246 1.00 0.00 N ATOM 309 CA ASN A 22 -6.754 1.107 -3.414 1.00 0.00 C ATOM 310 C ASN A 22 -7.072 2.167 -2.328 1.00 0.00 C ATOM 311 O ASN A 22 -7.327 3.339 -2.630 1.00 0.00 O ATOM 312 CB ASN A 22 -6.918 1.595 -4.869 1.00 0.00 C ATOM 313 CG ASN A 22 -5.947 2.700 -5.264 1.00 0.00 C ATOM 314 OD1 ASN A 22 -4.916 2.929 -4.646 1.00 0.00 O ATOM 315 ND2 ASN A 22 -6.225 3.402 -6.340 1.00 0.00 N ATOM 0 H ASN A 22 -6.882 -0.971 -3.295 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.693 0.921 -3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.783 0.749 -5.543 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.938 1.954 -5.008 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.584 4.131 -6.653 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -7.082 3.218 -6.862 1.00 0.00 H new ATOM 322 N GLY A 23 -7.102 1.750 -1.055 1.00 0.00 N ATOM 323 CA GLY A 23 -7.352 2.635 0.093 1.00 0.00 C ATOM 324 C GLY A 23 -6.304 3.749 0.247 1.00 0.00 C ATOM 325 O GLY A 23 -5.132 3.570 -0.094 1.00 0.00 O ATOM 0 H GLY A 23 -6.952 0.777 -0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.338 3.087 -0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.373 2.038 1.005 1.00 0.00 H new ATOM 329 N SER A 24 -6.712 4.904 0.779 1.00 0.00 N ATOM 330 CA SER A 24 -5.892 6.132 0.849 1.00 0.00 C ATOM 331 C SER A 24 -4.633 6.018 1.721 1.00 0.00 C ATOM 332 O SER A 24 -3.687 6.787 1.540 1.00 0.00 O ATOM 333 CB SER A 24 -6.754 7.308 1.320 1.00 0.00 C ATOM 334 OG SER A 24 -7.366 7.022 2.572 1.00 0.00 O ATOM 0 H SER A 24 -7.641 5.022 1.184 1.00 0.00 H new ATOM 0 HA SER A 24 -5.528 6.300 -0.164 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.138 8.203 1.408 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.522 7.522 0.576 1.00 0.00 H new ATOM 0 HG SER A 24 -7.909 7.788 2.853 1.00 0.00 H new ATOM 340 N ASP A 25 -4.556 5.029 2.614 1.00 0.00 N ATOM 341 CA ASP A 25 -3.340 4.729 3.381 1.00 0.00 C ATOM 342 C ASP A 25 -2.175 4.241 2.501 1.00 0.00 C ATOM 343 O ASP A 25 -1.018 4.448 2.872 1.00 0.00 O ATOM 344 CB ASP A 25 -3.655 3.714 4.487 1.00 0.00 C ATOM 345 CG ASP A 25 -4.480 4.349 5.615 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.977 5.308 6.249 1.00 0.00 O ATOM 347 OD2 ASP A 25 -5.616 3.889 5.878 1.00 0.00 O ATOM 0 H ASP A 25 -5.338 4.410 2.828 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.006 5.664 3.831 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -4.203 2.872 4.064 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.725 3.317 4.894 1.00 0.00 H new ATOM 352 N LEU A 26 -2.440 3.685 1.309 1.00 0.00 N ATOM 353 CA LEU A 26 -1.395 3.344 0.337 1.00 0.00 C ATOM 354 C LEU A 26 -0.647 4.594 -0.149 1.00 0.00 C ATOM 355 O LEU A 26 0.577 4.572 -0.262 1.00 0.00 O ATOM 356 CB LEU A 26 -2.017 2.578 -0.846 1.00 0.00 C ATOM 357 CG LEU A 26 -1.014 2.241 -1.967 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.143 1.369 -1.476 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.728 1.516 -3.104 1.00 0.00 C ATOM 0 H LEU A 26 -3.384 3.460 0.994 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.662 2.704 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.458 1.652 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.829 3.173 -1.265 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.599 3.187 -2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.819 1.161 -2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.684 1.893 -0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.249 0.431 -1.084 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.012 1.281 -3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.168 0.593 -2.727 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.514 2.155 -3.506 1.00 0.00 H new ATOM 371 N GLN A 27 -1.357 5.698 -0.396 1.00 0.00 N ATOM 372 CA GLN A 27 -0.751 6.960 -0.825 1.00 0.00 C ATOM 373 C GLN A 27 0.216 7.495 0.243 1.00 0.00 C ATOM 374 O GLN A 27 1.341 7.876 -0.087 1.00 0.00 O ATOM 375 CB GLN A 27 -1.877 7.950 -1.161 1.00 0.00 C ATOM 376 CG GLN A 27 -1.360 9.286 -1.713 1.00 0.00 C ATOM 377 CD GLN A 27 -2.483 10.222 -2.173 1.00 0.00 C ATOM 378 OE1 GLN A 27 -3.626 9.842 -2.399 1.00 0.00 O ATOM 379 NE2 GLN A 27 -2.202 11.496 -2.344 1.00 0.00 N ATOM 0 H GLN A 27 -2.372 5.741 -0.304 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.149 6.808 -1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.546 7.496 -1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.467 8.138 -0.264 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.771 9.786 -0.944 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.691 9.091 -2.551 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.259 11.839 -2.163 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.928 12.141 -2.657 1.00 0.00 H new ATOM 388 N ARG A 28 -0.171 7.431 1.526 1.00 0.00 N ATOM 389 CA ARG A 28 0.689 7.809 2.666 1.00 0.00 C ATOM 390 C ARG A 28 1.880 6.859 2.833 1.00 0.00 C ATOM 391 O ARG A 28 3.004 7.312 3.043 1.00 0.00 O ATOM 392 CB ARG A 28 -0.132 7.892 3.968 1.00 0.00 C ATOM 393 CG ARG A 28 -1.326 8.854 3.844 1.00 0.00 C ATOM 394 CD ARG A 28 -1.840 9.347 5.205 1.00 0.00 C ATOM 395 NE ARG A 28 -2.403 8.267 6.043 1.00 0.00 N ATOM 396 CZ ARG A 28 -2.590 8.307 7.352 1.00 0.00 C ATOM 397 NH1 ARG A 28 -2.246 9.333 8.080 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.140 7.299 7.958 1.00 0.00 N ATOM 0 H ARG A 28 -1.098 7.113 1.808 1.00 0.00 H new ATOM 0 HA ARG A 28 1.095 8.797 2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.495 6.898 4.230 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.514 8.221 4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.033 9.712 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.137 8.353 3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.022 9.826 5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.604 10.108 5.043 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.674 7.407 5.565 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.814 10.147 7.642 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.409 9.321 9.087 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.427 6.478 7.425 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.285 7.328 8.967 1.00 0.00 H new ATOM 412 N HIS A 29 1.652 5.556 2.676 1.00 0.00 N ATOM 413 CA HIS A 29 2.687 4.517 2.751 1.00 0.00 C ATOM 414 C HIS A 29 3.743 4.649 1.637 1.00 0.00 C ATOM 415 O HIS A 29 4.935 4.464 1.882 1.00 0.00 O ATOM 416 CB HIS A 29 1.990 3.148 2.716 1.00 0.00 C ATOM 417 CG HIS A 29 2.928 1.972 2.785 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.315 1.300 3.920 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.533 1.356 1.725 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.142 0.306 3.563 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.339 0.312 2.223 1.00 0.00 N ATOM 0 H HIS A 29 0.722 5.181 2.489 1.00 0.00 H new ATOM 0 HA HIS A 29 3.240 4.631 3.683 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.290 3.089 3.549 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.403 3.076 1.801 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.023 1.520 4.872 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.414 1.623 0.685 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.588 -0.400 4.248 1.00 0.00 H new ATOM 429 N ILE A 30 3.340 5.019 0.417 1.00 0.00 N ATOM 430 CA ILE A 30 4.264 5.271 -0.698 1.00 0.00 C ATOM 431 C ILE A 30 5.018 6.587 -0.508 1.00 0.00 C ATOM 432 O ILE A 30 6.245 6.611 -0.606 1.00 0.00 O ATOM 433 CB ILE A 30 3.505 5.241 -2.038 1.00 0.00 C ATOM 434 CG1 ILE A 30 3.074 3.797 -2.365 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.397 5.800 -3.156 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.088 3.747 -3.534 1.00 0.00 C ATOM 0 H ILE A 30 2.359 5.153 0.172 1.00 0.00 H new ATOM 0 HA ILE A 30 5.009 4.476 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 30 2.613 5.862 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.954 3.201 -2.607 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.616 3.346 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.854 5.776 -4.101 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.672 6.828 -2.922 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.299 5.193 -3.240 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.810 2.712 -3.731 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.196 4.321 -3.282 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.555 4.173 -4.422 1.00 0.00 H new ATOM 448 N TRP A 31 4.307 7.668 -0.181 1.00 0.00 N ATOM 449 CA TRP A 31 4.917 8.954 0.185 1.00 0.00 C ATOM 450 C TRP A 31 5.984 8.811 1.285 1.00 0.00 C ATOM 451 O TRP A 31 6.989 9.522 1.269 1.00 0.00 O ATOM 452 CB TRP A 31 3.811 9.923 0.623 1.00 0.00 C ATOM 453 CG TRP A 31 3.081 10.655 -0.465 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.413 10.679 -1.776 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.919 11.534 -0.339 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.559 11.514 -2.461 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.628 12.088 -1.622 1.00 0.00 C ATOM 458 CE3 TRP A 31 1.095 11.940 0.735 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.597 13.016 -1.827 1.00 0.00 C ATOM 460 CZ3 TRP A 31 0.050 12.865 0.540 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.193 13.413 -0.733 1.00 0.00 C ATOM 0 H TRP A 31 3.287 7.679 -0.162 1.00 0.00 H new ATOM 0 HA TRP A 31 5.433 9.346 -0.691 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.079 9.362 1.205 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.252 10.662 1.292 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.227 10.125 -2.220 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.609 11.687 -3.465 1.00 0.00 H new ATOM 0 HE3 TRP A 31 1.269 11.535 1.721 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.412 13.420 -2.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.570 13.156 1.375 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -0.983 14.136 -0.870 1.00 0.00 H new ATOM 472 N ALA A 32 5.823 7.843 2.189 1.00 0.00 N ATOM 473 CA ALA A 32 6.800 7.546 3.237 1.00 0.00 C ATOM 474 C ALA A 32 8.085 6.889 2.690 1.00 0.00 C ATOM 475 O ALA A 32 9.183 7.251 3.117 1.00 0.00 O ATOM 476 CB ALA A 32 6.122 6.671 4.294 1.00 0.00 C ATOM 0 H ALA A 32 5.003 7.238 2.214 1.00 0.00 H new ATOM 0 HA ALA A 32 7.128 8.484 3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.835 6.438 5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.271 7.205 4.717 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.776 5.746 3.833 1.00 0.00 H new ATOM 482 N HIS A 33 7.978 5.985 1.707 1.00 0.00 N ATOM 483 CA HIS A 33 9.137 5.440 0.980 1.00 0.00 C ATOM 484 C HIS A 33 9.846 6.509 0.125 1.00 0.00 C ATOM 485 O HIS A 33 11.072 6.502 0.015 1.00 0.00 O ATOM 486 CB HIS A 33 8.705 4.267 0.091 1.00 0.00 C ATOM 487 CG HIS A 33 8.262 3.034 0.837 1.00 0.00 C ATOM 488 ND1 HIS A 33 9.053 2.236 1.631 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.050 2.413 0.725 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.343 1.158 1.991 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.106 1.198 1.440 1.00 0.00 N ATOM 0 H HIS A 33 7.084 5.609 1.391 1.00 0.00 H new ATOM 0 HA HIS A 33 9.848 5.091 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.889 4.598 -0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.536 4.000 -0.562 1.00 0.00 H new ATOM 0 HD1 HIS A 33 10.017 2.432 1.900 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.195 2.788 0.182 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.706 0.368 2.631 1.00 0.00 H new ATOM 499 N GLU A 34 9.096 7.471 -0.422 1.00 0.00 N ATOM 500 CA GLU A 34 9.632 8.667 -1.096 1.00 0.00 C ATOM 501 C GLU A 34 10.221 9.721 -0.124 1.00 0.00 C ATOM 502 O GLU A 34 10.765 10.736 -0.568 1.00 0.00 O ATOM 503 CB GLU A 34 8.556 9.291 -2.000 1.00 0.00 C ATOM 504 CG GLU A 34 8.173 8.388 -3.179 1.00 0.00 C ATOM 505 CD GLU A 34 7.261 9.141 -4.166 1.00 0.00 C ATOM 506 OE1 GLU A 34 6.036 9.241 -3.913 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.765 9.654 -5.196 1.00 0.00 O ATOM 0 H GLU A 34 8.076 7.443 -0.410 1.00 0.00 H new ATOM 0 HA GLU A 34 10.471 8.330 -1.705 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.667 9.502 -1.406 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.918 10.246 -2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 34 9.073 8.050 -3.693 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.663 7.498 -2.811 1.00 0.00 H new ATOM 514 N GLY A 35 10.150 9.496 1.195 1.00 0.00 N ATOM 515 CA GLY A 35 10.733 10.363 2.229 1.00 0.00 C ATOM 516 C GLY A 35 9.944 11.650 2.524 1.00 0.00 C ATOM 517 O GLY A 35 10.494 12.581 3.118 1.00 0.00 O ATOM 0 H GLY A 35 9.672 8.683 1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.823 9.791 3.152 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.743 10.637 1.924 1.00 0.00 H new ATOM 521 N VAL A 36 8.675 11.726 2.114 1.00 0.00 N ATOM 522 CA VAL A 36 7.790 12.888 2.314 1.00 0.00 C ATOM 523 C VAL A 36 7.339 12.978 3.779 1.00 0.00 C ATOM 524 O VAL A 36 6.942 11.971 4.375 1.00 0.00 O ATOM 525 CB VAL A 36 6.568 12.820 1.372 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.685 14.069 1.473 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.984 12.664 -0.098 1.00 0.00 C ATOM 0 H VAL A 36 8.217 10.961 1.619 1.00 0.00 H new ATOM 0 HA VAL A 36 8.354 13.789 2.071 1.00 0.00 H new ATOM 0 HB VAL A 36 6.006 11.945 1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.840 13.973 0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.318 14.174 2.494 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.269 14.950 1.205 1.00 0.00 H new ATOM 0 HG21 VAL A 36 6.094 12.620 -0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.596 13.516 -0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.558 11.745 -0.218 1.00 0.00 H new ATOM 537 N LYS A 37 7.382 14.189 4.349 1.00 0.00 N ATOM 538 CA LYS A 37 6.981 14.523 5.732 1.00 0.00 C ATOM 539 C LYS A 37 6.169 15.825 5.784 1.00 0.00 C ATOM 540 O LYS A 37 6.567 16.814 5.126 1.00 0.00 O ATOM 541 CB LYS A 37 8.224 14.623 6.642 1.00 0.00 C ATOM 542 CG LYS A 37 9.024 13.321 6.830 1.00 0.00 C ATOM 543 CD LYS A 37 8.244 12.232 7.591 1.00 0.00 C ATOM 544 CE LYS A 37 9.041 10.925 7.726 1.00 0.00 C ATOM 545 NZ LYS A 37 10.207 11.056 8.642 1.00 0.00 N ATOM 546 OXT LYS A 37 5.129 15.845 6.480 1.00 0.00 O ATOM 0 H LYS A 37 7.713 15.007 3.837 1.00 0.00 H new ATOM 0 HA LYS A 37 6.341 13.720 6.097 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.891 15.381 6.232 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.905 14.976 7.623 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.313 12.935 5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.945 13.543 7.369 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.986 12.601 8.584 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.307 12.031 7.072 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.382 10.138 8.093 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.391 10.614 6.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.709 10.147 8.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.852 11.787 8.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.875 11.326 9.590 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.851 -0.215 1.182 1.00 0.00 ZN