USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 486 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 45 HIS HD1 : A 45 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -165:sc=-0.00154 (180deg=-0.0891) USER MOD Set 1.2: A 22 GLN : amide:sc= -2 X(o=-2,f=-1.7) 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 8 SER OG : rot 180:sc= -0.0919 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -3.84! K(o=-3.8!,f=-5.1) USER MOD Single : A 13 LYS NZ :NH3+ -122:sc= -0.0667 (180deg=-0.52) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -1.55 K(o=-1.6,f=-6.5!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.312 F(o=-1.5!,f=-0.31) USER MOD Single : A 30 GLN : amide:sc= -1 K(o=-1,f=-1.8!) USER MOD Single : A 34 SER OG : rot -112:sc= 1.32 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.029) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HE2:sc= -2.3 K(o=-2.3,f=-5.6!) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= -0.109 USER MOD Single : A 66 SER OG : rot 16:sc= 0.655! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.165 -27.895 -9.027 1.00 0.00 N ATOM 2 CA GLY A 1 10.636 -28.248 -7.701 1.00 0.00 C ATOM 3 C GLY A 1 11.107 -29.687 -7.618 1.00 0.00 C ATOM 4 O GLY A 1 10.592 -30.470 -6.820 1.00 0.00 O ATOM 0 H1 GLY A 1 9.854 -26.903 -9.032 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.936 -28.020 -9.714 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.367 -28.509 -9.287 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.454 -27.584 -7.420 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.835 -28.089 -6.980 1.00 0.00 H new ATOM 8 N SER A 2 12.087 -30.036 -8.445 1.00 0.00 N ATOM 9 CA SER A 2 12.624 -31.392 -8.465 1.00 0.00 C ATOM 10 C SER A 2 12.860 -31.904 -7.047 1.00 0.00 C ATOM 11 O SER A 2 12.279 -32.907 -6.633 1.00 0.00 O ATOM 12 CB SER A 2 13.931 -31.434 -9.259 1.00 0.00 C ATOM 13 OG SER A 2 13.694 -31.235 -10.642 1.00 0.00 O ATOM 0 H SER A 2 12.525 -29.399 -9.110 1.00 0.00 H new ATOM 0 HA SER A 2 11.892 -32.039 -8.949 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.610 -30.666 -8.889 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.423 -32.395 -9.106 1.00 0.00 H new ATOM 0 HG SER A 2 14.545 -31.265 -11.127 1.00 0.00 H new ATOM 19 N SER A 3 13.717 -31.206 -6.308 1.00 0.00 N ATOM 20 CA SER A 3 14.034 -31.592 -4.938 1.00 0.00 C ATOM 21 C SER A 3 13.195 -30.797 -3.942 1.00 0.00 C ATOM 22 O SER A 3 12.920 -29.615 -4.149 1.00 0.00 O ATOM 23 CB SER A 3 15.522 -31.374 -4.657 1.00 0.00 C ATOM 24 OG SER A 3 16.325 -32.086 -5.582 1.00 0.00 O ATOM 0 H SER A 3 14.204 -30.371 -6.635 1.00 0.00 H new ATOM 0 HA SER A 3 13.800 -32.650 -4.821 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.754 -30.310 -4.713 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.755 -31.698 -3.643 1.00 0.00 H new ATOM 0 HG SER A 3 17.271 -31.929 -5.382 1.00 0.00 H new ATOM 30 N GLY A 4 12.791 -31.454 -2.860 1.00 0.00 N ATOM 31 CA GLY A 4 11.988 -30.795 -1.847 1.00 0.00 C ATOM 32 C GLY A 4 12.555 -29.448 -1.443 1.00 0.00 C ATOM 33 O GLY A 4 13.644 -29.071 -1.875 1.00 0.00 O ATOM 0 H GLY A 4 13.006 -32.432 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 4 10.974 -30.661 -2.222 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.920 -31.436 -0.968 1.00 0.00 H new ATOM 37 N SER A 5 11.815 -28.721 -0.613 1.00 0.00 N ATOM 38 CA SER A 5 12.248 -27.406 -0.155 1.00 0.00 C ATOM 39 C SER A 5 11.908 -27.205 1.319 1.00 0.00 C ATOM 40 O SER A 5 10.807 -27.528 1.763 1.00 0.00 O ATOM 41 CB SER A 5 11.592 -26.309 -0.995 1.00 0.00 C ATOM 42 OG SER A 5 12.256 -25.068 -0.821 1.00 0.00 O ATOM 0 H SER A 5 10.912 -29.020 -0.244 1.00 0.00 H new ATOM 0 HA SER A 5 13.330 -27.346 -0.272 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.612 -26.591 -2.048 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.544 -26.207 -0.712 1.00 0.00 H new ATOM 0 HG SER A 5 11.819 -24.383 -1.369 1.00 0.00 H new ATOM 48 N SER A 6 12.864 -26.670 2.072 1.00 0.00 N ATOM 49 CA SER A 6 12.669 -26.429 3.497 1.00 0.00 C ATOM 50 C SER A 6 11.746 -25.236 3.725 1.00 0.00 C ATOM 51 O SER A 6 10.724 -25.347 4.401 1.00 0.00 O ATOM 52 CB SER A 6 14.014 -26.186 4.183 1.00 0.00 C ATOM 53 OG SER A 6 14.913 -27.252 3.936 1.00 0.00 O ATOM 0 H SER A 6 13.781 -26.395 1.719 1.00 0.00 H new ATOM 0 HA SER A 6 12.203 -27.314 3.930 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.445 -25.252 3.823 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.863 -26.075 5.257 1.00 0.00 H new ATOM 0 HG SER A 6 15.766 -27.071 4.384 1.00 0.00 H new ATOM 59 N GLY A 7 12.115 -24.092 3.155 1.00 0.00 N ATOM 60 CA GLY A 7 11.310 -22.894 3.307 1.00 0.00 C ATOM 61 C GLY A 7 10.115 -22.876 2.375 1.00 0.00 C ATOM 62 O GLY A 7 10.137 -23.501 1.314 1.00 0.00 O ATOM 0 H GLY A 7 12.957 -23.974 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.964 -22.821 4.338 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.929 -22.017 3.116 1.00 0.00 H new ATOM 66 N SER A 8 9.068 -22.160 2.771 1.00 0.00 N ATOM 67 CA SER A 8 7.856 -22.067 1.965 1.00 0.00 C ATOM 68 C SER A 8 7.091 -20.785 2.281 1.00 0.00 C ATOM 69 O SER A 8 6.754 -20.518 3.434 1.00 0.00 O ATOM 70 CB SER A 8 6.961 -23.283 2.212 1.00 0.00 C ATOM 71 OG SER A 8 7.624 -24.485 1.860 1.00 0.00 O ATOM 0 H SER A 8 9.034 -21.636 3.645 1.00 0.00 H new ATOM 0 HA SER A 8 8.147 -22.046 0.915 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.672 -23.318 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.043 -23.187 1.632 1.00 0.00 H new ATOM 0 HG SER A 8 7.031 -25.247 2.029 1.00 0.00 H new ATOM 77 N ARG A 9 6.819 -19.997 1.246 1.00 0.00 N ATOM 78 CA ARG A 9 6.095 -18.742 1.412 1.00 0.00 C ATOM 79 C ARG A 9 4.637 -18.896 0.986 1.00 0.00 C ATOM 80 O ARG A 9 4.280 -18.607 -0.156 1.00 0.00 O ATOM 81 CB ARG A 9 6.761 -17.633 0.596 1.00 0.00 C ATOM 82 CG ARG A 9 5.965 -16.338 0.564 1.00 0.00 C ATOM 83 CD ARG A 9 6.608 -15.311 -0.354 1.00 0.00 C ATOM 84 NE ARG A 9 6.352 -15.600 -1.763 1.00 0.00 N ATOM 85 CZ ARG A 9 7.129 -15.174 -2.753 1.00 0.00 C ATOM 86 NH1 ARG A 9 8.204 -14.445 -2.490 1.00 0.00 N ATOM 87 NH2 ARG A 9 6.831 -15.479 -4.010 1.00 0.00 N ATOM 0 H ARG A 9 7.089 -20.205 0.285 1.00 0.00 H new ATOM 0 HA ARG A 9 6.121 -18.473 2.468 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.749 -17.432 1.010 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.909 -17.984 -0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.949 -16.543 0.227 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.891 -15.930 1.572 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.226 -14.319 -0.112 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.683 -15.290 -0.178 1.00 0.00 H new ATOM 0 HE ARG A 9 5.532 -16.159 -2.000 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.437 -14.209 -1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.798 -14.120 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.005 -16.041 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.428 -15.152 -4.770 1.00 0.00 H new ATOM 101 N SER A 10 3.801 -19.353 1.912 1.00 0.00 N ATOM 102 CA SER A 10 2.383 -19.549 1.632 1.00 0.00 C ATOM 103 C SER A 10 1.521 -18.899 2.710 1.00 0.00 C ATOM 104 O SER A 10 0.634 -19.535 3.280 1.00 0.00 O ATOM 105 CB SER A 10 2.062 -21.042 1.538 1.00 0.00 C ATOM 106 OG SER A 10 2.507 -21.582 0.306 1.00 0.00 O ATOM 0 H SER A 10 4.081 -19.595 2.863 1.00 0.00 H new ATOM 0 HA SER A 10 2.158 -19.075 0.677 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.537 -21.572 2.364 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.987 -21.193 1.638 1.00 0.00 H new ATOM 0 HG SER A 10 2.292 -22.537 0.271 1.00 0.00 H new ATOM 112 N LYS A 11 1.790 -17.627 2.986 1.00 0.00 N ATOM 113 CA LYS A 11 1.040 -16.888 3.995 1.00 0.00 C ATOM 114 C LYS A 11 -0.338 -16.497 3.470 1.00 0.00 C ATOM 115 O LYS A 11 -1.290 -16.365 4.239 1.00 0.00 O ATOM 116 CB LYS A 11 1.811 -15.636 4.417 1.00 0.00 C ATOM 117 CG LYS A 11 1.092 -14.803 5.464 1.00 0.00 C ATOM 118 CD LYS A 11 1.546 -15.161 6.870 1.00 0.00 C ATOM 119 CE LYS A 11 0.682 -16.258 7.472 1.00 0.00 C ATOM 120 NZ LYS A 11 -0.662 -15.753 7.866 1.00 0.00 N ATOM 0 H LYS A 11 2.522 -17.087 2.525 1.00 0.00 H new ATOM 0 HA LYS A 11 0.909 -17.536 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.784 -15.933 4.807 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.995 -15.019 3.537 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.278 -13.745 5.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.016 -14.958 5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.586 -15.487 6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.505 -14.275 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.569 -17.068 6.751 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.183 -16.677 8.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.123 -16.444 8.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.559 -14.847 8.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.244 -15.615 7.015 1.00 0.00 H new ATOM 134 N GLN A 12 -0.436 -16.314 2.157 1.00 0.00 N ATOM 135 CA GLN A 12 -1.698 -15.939 1.531 1.00 0.00 C ATOM 136 C GLN A 12 -2.526 -17.174 1.190 1.00 0.00 C ATOM 137 O GLN A 12 -2.989 -17.332 0.061 1.00 0.00 O ATOM 138 CB GLN A 12 -1.440 -15.119 0.266 1.00 0.00 C ATOM 139 CG GLN A 12 -2.693 -14.478 -0.310 1.00 0.00 C ATOM 140 CD GLN A 12 -3.542 -13.802 0.748 1.00 0.00 C ATOM 141 OE1 GLN A 12 -4.289 -14.458 1.474 1.00 0.00 O ATOM 142 NE2 GLN A 12 -3.430 -12.482 0.842 1.00 0.00 N ATOM 0 H GLN A 12 0.343 -16.419 1.507 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.260 -15.332 2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.713 -14.338 0.491 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.992 -15.764 -0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.407 -13.745 -1.064 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.287 -15.240 -0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.798 -11.978 0.220 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.976 -11.972 1.537 1.00 0.00 H new ATOM 151 N LYS A 13 -2.708 -18.048 2.175 1.00 0.00 N ATOM 152 CA LYS A 13 -3.480 -19.269 1.981 1.00 0.00 C ATOM 153 C LYS A 13 -4.869 -18.954 1.435 1.00 0.00 C ATOM 154 O LYS A 13 -5.384 -19.666 0.573 1.00 0.00 O ATOM 155 CB LYS A 13 -3.601 -20.036 3.300 1.00 0.00 C ATOM 156 CG LYS A 13 -2.261 -20.401 3.916 1.00 0.00 C ATOM 157 CD LYS A 13 -2.402 -21.520 4.935 1.00 0.00 C ATOM 158 CE LYS A 13 -2.898 -20.995 6.274 1.00 0.00 C ATOM 159 NZ LYS A 13 -1.906 -20.090 6.916 1.00 0.00 N ATOM 0 H LYS A 13 -2.331 -17.933 3.116 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.955 -19.889 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.166 -19.433 4.011 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.174 -20.948 3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.570 -20.708 3.131 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.829 -19.523 4.396 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.096 -22.272 4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.440 -22.014 5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.837 -20.461 6.129 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.108 -21.834 6.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.650 -20.464 7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.054 -20.031 6.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.320 -19.142 7.023 1.00 0.00 H new ATOM 173 N SER A 14 -5.470 -17.882 1.942 1.00 0.00 N ATOM 174 CA SER A 14 -6.800 -17.474 1.506 1.00 0.00 C ATOM 175 C SER A 14 -6.848 -15.973 1.238 1.00 0.00 C ATOM 176 O SER A 14 -6.839 -15.165 2.167 1.00 0.00 O ATOM 177 CB SER A 14 -7.842 -17.849 2.561 1.00 0.00 C ATOM 178 OG SER A 14 -7.796 -19.235 2.854 1.00 0.00 O ATOM 0 H SER A 14 -5.057 -17.281 2.655 1.00 0.00 H new ATOM 0 HA SER A 14 -7.028 -17.998 0.578 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.665 -17.276 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.837 -17.582 2.205 1.00 0.00 H new ATOM 0 HG SER A 14 -8.471 -19.449 3.532 1.00 0.00 H new ATOM 184 N ARG A 15 -6.898 -15.607 -0.038 1.00 0.00 N ATOM 185 CA ARG A 15 -6.946 -14.204 -0.430 1.00 0.00 C ATOM 186 C ARG A 15 -8.142 -13.502 0.207 1.00 0.00 C ATOM 187 O ARG A 15 -8.044 -12.351 0.633 1.00 0.00 O ATOM 188 CB ARG A 15 -7.019 -14.079 -1.952 1.00 0.00 C ATOM 189 CG ARG A 15 -5.676 -14.249 -2.643 1.00 0.00 C ATOM 190 CD ARG A 15 -5.693 -13.663 -4.046 1.00 0.00 C ATOM 191 NE ARG A 15 -6.363 -14.543 -4.999 1.00 0.00 N ATOM 192 CZ ARG A 15 -6.140 -14.515 -6.309 1.00 0.00 C ATOM 193 NH1 ARG A 15 -5.269 -13.655 -6.817 1.00 0.00 N ATOM 194 NH2 ARG A 15 -6.790 -15.348 -7.112 1.00 0.00 N ATOM 0 H ARG A 15 -6.906 -16.263 -0.819 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.034 -13.723 -0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.713 -14.827 -2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.429 -13.102 -2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.898 -13.763 -2.054 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.423 -15.308 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.197 -12.697 -4.029 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.670 -13.483 -4.376 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.040 -15.216 -4.640 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.768 -13.013 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.099 -13.635 -7.823 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.461 -16.011 -6.724 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.618 -15.326 -8.117 1.00 0.00 H new ATOM 208 N ARG A 16 -9.269 -14.203 0.268 1.00 0.00 N ATOM 209 CA ARG A 16 -10.484 -13.647 0.851 1.00 0.00 C ATOM 210 C ARG A 16 -10.169 -12.869 2.126 1.00 0.00 C ATOM 211 O ARG A 16 -10.785 -11.841 2.405 1.00 0.00 O ATOM 212 CB ARG A 16 -11.486 -14.762 1.156 1.00 0.00 C ATOM 213 CG ARG A 16 -12.856 -14.253 1.571 1.00 0.00 C ATOM 214 CD ARG A 16 -13.961 -15.193 1.115 1.00 0.00 C ATOM 215 NE ARG A 16 -15.178 -15.033 1.907 1.00 0.00 N ATOM 216 CZ ARG A 16 -16.390 -15.344 1.463 1.00 0.00 C ATOM 217 NH1 ARG A 16 -16.547 -15.830 0.239 1.00 0.00 N ATOM 218 NH2 ARG A 16 -17.449 -15.170 2.244 1.00 0.00 N ATOM 0 H ARG A 16 -9.366 -15.157 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.923 -12.961 0.126 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.594 -15.393 0.274 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.086 -15.391 1.951 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -12.892 -14.146 2.655 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.021 -13.263 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -14.185 -15.006 0.065 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.614 -16.224 1.189 1.00 0.00 H new ATOM 0 HE ARG A 16 -15.092 -14.662 2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.735 -15.966 -0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -17.479 -16.068 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.332 -14.797 3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -18.380 -15.409 1.902 1.00 0.00 H new ATOM 232 N ARG A 17 -9.207 -13.369 2.895 1.00 0.00 N ATOM 233 CA ARG A 17 -8.812 -12.722 4.140 1.00 0.00 C ATOM 234 C ARG A 17 -7.456 -12.038 3.991 1.00 0.00 C ATOM 235 O ARG A 17 -6.622 -12.457 3.188 1.00 0.00 O ATOM 236 CB ARG A 17 -8.756 -13.746 5.276 1.00 0.00 C ATOM 237 CG ARG A 17 -10.082 -14.442 5.533 1.00 0.00 C ATOM 238 CD ARG A 17 -10.015 -15.328 6.767 1.00 0.00 C ATOM 239 NE ARG A 17 -9.460 -16.645 6.466 1.00 0.00 N ATOM 240 CZ ARG A 17 -8.869 -17.418 7.371 1.00 0.00 C ATOM 241 NH1 ARG A 17 -8.759 -17.008 8.627 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.388 -18.604 7.019 1.00 0.00 N ATOM 0 H ARG A 17 -8.687 -14.219 2.678 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.558 -11.964 4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.001 -14.496 5.041 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.435 -13.246 6.190 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.867 -13.697 5.661 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.353 -15.044 4.666 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.405 -14.843 7.529 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -11.015 -15.443 7.185 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.530 -16.990 5.509 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.128 -16.097 8.900 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.305 -17.603 9.320 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.472 -18.922 6.054 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.934 -19.197 7.714 1.00 0.00 H new ATOM 256 N CYS A 18 -7.243 -10.982 4.769 1.00 0.00 N ATOM 257 CA CYS A 18 -5.990 -10.239 4.724 1.00 0.00 C ATOM 258 C CYS A 18 -4.793 -11.185 4.770 1.00 0.00 C ATOM 259 O CYS A 18 -4.932 -12.363 5.101 1.00 0.00 O ATOM 260 CB CYS A 18 -5.917 -9.250 5.890 1.00 0.00 C ATOM 261 SG CYS A 18 -4.587 -8.014 5.734 1.00 0.00 S ATOM 0 H CYS A 18 -7.923 -10.622 5.439 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.958 -9.687 3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.872 -8.732 5.973 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.775 -9.807 6.816 1.00 0.00 H new ATOM 266 N PHE A 19 -3.619 -10.662 4.436 1.00 0.00 N ATOM 267 CA PHE A 19 -2.398 -11.459 4.438 1.00 0.00 C ATOM 268 C PHE A 19 -1.535 -11.129 5.652 1.00 0.00 C ATOM 269 O PHE A 19 -0.509 -11.766 5.888 1.00 0.00 O ATOM 270 CB PHE A 19 -1.604 -11.218 3.152 1.00 0.00 C ATOM 271 CG PHE A 19 -0.118 -11.346 3.333 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.590 -10.396 4.051 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.570 -12.416 2.785 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.957 -10.511 4.217 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.937 -12.537 2.948 1.00 0.00 C ATOM 276 CZ PHE A 19 2.632 -11.583 3.667 1.00 0.00 C ATOM 0 H PHE A 19 -3.487 -9.689 4.160 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.680 -12.511 4.490 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.932 -11.928 2.393 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.832 -10.221 2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.068 -9.556 4.486 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.031 -13.165 2.223 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.498 -9.762 4.777 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.461 -13.376 2.514 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.700 -11.676 3.798 1.00 0.00 H new ATOM 286 N GLN A 20 -1.958 -10.128 6.417 1.00 0.00 N ATOM 287 CA GLN A 20 -1.224 -9.713 7.606 1.00 0.00 C ATOM 288 C GLN A 20 -2.052 -9.941 8.866 1.00 0.00 C ATOM 289 O GLN A 20 -1.525 -10.339 9.905 1.00 0.00 O ATOM 290 CB GLN A 20 -0.832 -8.238 7.500 1.00 0.00 C ATOM 291 CG GLN A 20 0.454 -7.895 8.234 1.00 0.00 C ATOM 292 CD GLN A 20 1.691 -8.363 7.493 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.672 -9.393 6.818 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.776 -7.608 7.616 1.00 0.00 N ATOM 0 H GLN A 20 -2.805 -9.590 6.235 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.320 -10.319 7.673 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.721 -7.975 6.448 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.642 -7.626 7.898 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.508 -6.816 8.379 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.435 -8.349 9.225 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.747 -6.762 8.186 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.639 -7.874 7.141 1.00 0.00 H new ATOM 303 N CYS A 21 -3.353 -9.687 8.767 1.00 0.00 N ATOM 304 CA CYS A 21 -4.255 -9.864 9.898 1.00 0.00 C ATOM 305 C CYS A 21 -5.273 -10.965 9.615 1.00 0.00 C ATOM 306 O CYS A 21 -6.054 -11.341 10.489 1.00 0.00 O ATOM 307 CB CYS A 21 -4.980 -8.553 10.209 1.00 0.00 C ATOM 308 SG CYS A 21 -6.155 -8.028 8.920 1.00 0.00 S ATOM 0 H CYS A 21 -3.806 -9.358 7.914 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.660 -10.157 10.763 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.516 -8.662 11.152 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.239 -7.766 10.353 1.00 0.00 H new ATOM 313 N GLN A 22 -5.257 -11.477 8.388 1.00 0.00 N ATOM 314 CA GLN A 22 -6.178 -12.534 7.990 1.00 0.00 C ATOM 315 C GLN A 22 -7.606 -12.199 8.409 1.00 0.00 C ATOM 316 O GLN A 22 -8.292 -13.014 9.027 1.00 0.00 O ATOM 317 CB GLN A 22 -5.754 -13.868 8.606 1.00 0.00 C ATOM 318 CG GLN A 22 -4.378 -14.336 8.156 1.00 0.00 C ATOM 319 CD GLN A 22 -3.258 -13.492 8.733 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.194 -13.268 9.942 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.368 -13.020 7.869 1.00 0.00 N ATOM 0 H GLN A 22 -4.616 -11.177 7.653 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.147 -12.617 6.904 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.760 -13.776 9.692 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.490 -14.629 8.347 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.236 -15.375 8.454 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.326 -14.307 7.068 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.460 -13.231 6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.592 -12.446 8.199 1.00 0.00 H new ATOM 330 N THR A 23 -8.049 -10.992 8.070 1.00 0.00 N ATOM 331 CA THR A 23 -9.394 -10.548 8.413 1.00 0.00 C ATOM 332 C THR A 23 -10.342 -10.700 7.228 1.00 0.00 C ATOM 333 O THR A 23 -9.940 -10.546 6.075 1.00 0.00 O ATOM 334 CB THR A 23 -9.400 -9.078 8.875 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.615 -8.789 9.575 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.256 -8.137 7.688 1.00 0.00 C ATOM 0 H THR A 23 -7.496 -10.305 7.558 1.00 0.00 H new ATOM 0 HA THR A 23 -9.736 -11.180 9.232 1.00 0.00 H new ATOM 0 HB THR A 23 -8.552 -8.927 9.543 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.610 -7.853 9.867 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.263 -7.105 8.039 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.316 -8.340 7.175 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.086 -8.291 6.999 1.00 0.00 H new ATOM 344 N LYS A 24 -11.602 -11.002 7.520 1.00 0.00 N ATOM 345 CA LYS A 24 -12.609 -11.173 6.479 1.00 0.00 C ATOM 346 C LYS A 24 -12.703 -9.928 5.603 1.00 0.00 C ATOM 347 O LYS A 24 -12.854 -8.813 6.106 1.00 0.00 O ATOM 348 CB LYS A 24 -13.973 -11.474 7.105 1.00 0.00 C ATOM 349 CG LYS A 24 -14.154 -12.930 7.498 1.00 0.00 C ATOM 350 CD LYS A 24 -13.695 -13.184 8.924 1.00 0.00 C ATOM 351 CE LYS A 24 -14.696 -12.646 9.935 1.00 0.00 C ATOM 352 NZ LYS A 24 -14.114 -12.565 11.303 1.00 0.00 N ATOM 0 H LYS A 24 -11.951 -11.134 8.469 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.310 -12.014 5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.104 -10.849 7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.756 -11.197 6.400 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.203 -13.207 7.398 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.590 -13.565 6.815 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -13.559 -14.254 9.079 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.725 -12.713 9.085 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -15.030 -11.656 9.624 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -15.576 -13.289 9.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.827 -12.194 11.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.818 -13.513 11.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.289 -11.931 11.293 1.00 0.00 H new ATOM 366 N LEU A 25 -12.614 -10.124 4.293 1.00 0.00 N ATOM 367 CA LEU A 25 -12.691 -9.016 3.346 1.00 0.00 C ATOM 368 C LEU A 25 -13.983 -9.080 2.537 1.00 0.00 C ATOM 369 O LEU A 25 -14.219 -10.038 1.803 1.00 0.00 O ATOM 370 CB LEU A 25 -11.485 -9.038 2.406 1.00 0.00 C ATOM 371 CG LEU A 25 -10.113 -9.110 3.076 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.041 -9.472 2.060 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.781 -7.790 3.756 1.00 0.00 C ATOM 0 H LEU A 25 -12.488 -11.040 3.861 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.685 -8.085 3.913 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.586 -9.893 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.517 -8.143 1.785 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.142 -9.890 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.071 -9.519 2.555 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.270 -10.442 1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.012 -8.715 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.801 -7.860 4.228 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.771 -6.991 3.014 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.533 -7.572 4.514 1.00 0.00 H new ATOM 385 N GLU A 26 -14.814 -8.052 2.677 1.00 0.00 N ATOM 386 CA GLU A 26 -16.081 -7.991 1.957 1.00 0.00 C ATOM 387 C GLU A 26 -15.852 -8.034 0.449 1.00 0.00 C ATOM 388 O GLU A 26 -14.812 -7.598 -0.046 1.00 0.00 O ATOM 389 CB GLU A 26 -16.846 -6.721 2.332 1.00 0.00 C ATOM 390 CG GLU A 26 -17.753 -6.890 3.540 1.00 0.00 C ATOM 391 CD GLU A 26 -19.111 -7.456 3.174 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.160 -8.397 2.353 1.00 0.00 O ATOM 393 OE2 GLU A 26 -20.125 -6.959 3.707 1.00 0.00 O ATOM 0 H GLU A 26 -14.633 -7.251 3.282 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.674 -8.860 2.242 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.131 -5.923 2.534 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.446 -6.404 1.479 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -17.271 -7.549 4.262 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.885 -5.925 4.028 1.00 0.00 H new ATOM 400 N LEU A 27 -16.832 -8.562 -0.277 1.00 0.00 N ATOM 401 CA LEU A 27 -16.739 -8.662 -1.730 1.00 0.00 C ATOM 402 C LEU A 27 -15.961 -7.485 -2.308 1.00 0.00 C ATOM 403 O LEU A 27 -14.965 -7.669 -3.008 1.00 0.00 O ATOM 404 CB LEU A 27 -18.137 -8.718 -2.347 1.00 0.00 C ATOM 405 CG LEU A 27 -18.272 -9.537 -3.631 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.424 -8.934 -4.741 1.00 0.00 C ATOM 407 CD2 LEU A 27 -17.877 -10.986 -3.383 1.00 0.00 C ATOM 0 H LEU A 27 -17.699 -8.927 0.116 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.205 -9.580 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.823 -9.127 -1.605 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.462 -7.698 -2.554 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.315 -9.514 -3.946 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.533 -9.530 -5.647 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.753 -7.913 -4.937 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.378 -8.926 -4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -17.979 -11.554 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -16.842 -11.028 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.527 -11.415 -2.620 1.00 0.00 H new ATOM 419 N VAL A 28 -16.421 -6.274 -2.010 1.00 0.00 N ATOM 420 CA VAL A 28 -15.767 -5.066 -2.498 1.00 0.00 C ATOM 421 C VAL A 28 -14.332 -4.975 -1.991 1.00 0.00 C ATOM 422 O VAL A 28 -13.411 -4.691 -2.756 1.00 0.00 O ATOM 423 CB VAL A 28 -16.533 -3.800 -2.067 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.622 -3.720 -0.551 1.00 0.00 C ATOM 425 CG2 VAL A 28 -15.868 -2.556 -2.637 1.00 0.00 C ATOM 0 H VAL A 28 -17.244 -6.104 -1.433 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.762 -5.126 -3.586 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.547 -3.857 -2.464 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.166 -2.820 -0.265 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.146 -4.597 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.618 -3.686 -0.129 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.422 -1.671 -2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -14.843 -2.491 -2.272 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -15.862 -2.613 -3.725 1.00 0.00 H new ATOM 435 N GLN A 29 -14.151 -5.219 -0.697 1.00 0.00 N ATOM 436 CA GLN A 29 -12.827 -5.164 -0.089 1.00 0.00 C ATOM 437 C GLN A 29 -11.827 -5.998 -0.884 1.00 0.00 C ATOM 438 O GLN A 29 -10.876 -5.465 -1.455 1.00 0.00 O ATOM 439 CB GLN A 29 -12.886 -5.660 1.357 1.00 0.00 C ATOM 440 CG GLN A 29 -13.177 -4.560 2.366 1.00 0.00 C ATOM 441 CD GLN A 29 -12.027 -3.583 2.512 1.00 0.00 C ATOM 442 OE1 GLN A 29 -10.890 -4.074 2.992 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -12.158 -2.400 2.196 1.00 0.00 N flip ATOM 0 H GLN A 29 -14.903 -5.456 -0.050 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.494 -4.126 -0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.655 -6.428 1.438 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.936 -6.132 1.610 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.072 -4.019 2.060 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.392 -5.009 3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.050 -2.065 1.831 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.375 -1.755 2.299 1.00 0.00 H new ATOM 452 N GLN A 30 -12.050 -7.308 -0.916 1.00 0.00 N ATOM 453 CA GLN A 30 -11.168 -8.215 -1.640 1.00 0.00 C ATOM 454 C GLN A 30 -10.620 -7.551 -2.899 1.00 0.00 C ATOM 455 O GLN A 30 -9.463 -7.756 -3.266 1.00 0.00 O ATOM 456 CB GLN A 30 -11.913 -9.499 -2.009 1.00 0.00 C ATOM 457 CG GLN A 30 -12.267 -10.363 -0.810 1.00 0.00 C ATOM 458 CD GLN A 30 -12.834 -11.711 -1.209 1.00 0.00 C ATOM 459 OE1 GLN A 30 -12.133 -12.549 -1.776 1.00 0.00 O ATOM 460 NE2 GLN A 30 -14.111 -11.928 -0.913 1.00 0.00 N ATOM 0 H GLN A 30 -12.834 -7.764 -0.449 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.330 -8.464 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.828 -9.238 -2.541 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.299 -10.081 -2.697 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.376 -10.514 -0.200 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.993 -9.837 -0.190 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.655 -11.205 -0.442 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.547 -12.817 -1.157 1.00 0.00 H new ATOM 469 N GLU A 31 -11.459 -6.756 -3.556 1.00 0.00 N ATOM 470 CA GLU A 31 -11.057 -6.064 -4.775 1.00 0.00 C ATOM 471 C GLU A 31 -10.219 -4.831 -4.450 1.00 0.00 C ATOM 472 O GLU A 31 -9.138 -4.636 -5.007 1.00 0.00 O ATOM 473 CB GLU A 31 -12.289 -5.657 -5.586 1.00 0.00 C ATOM 474 CG GLU A 31 -13.142 -6.834 -6.028 1.00 0.00 C ATOM 475 CD GLU A 31 -12.691 -7.417 -7.353 1.00 0.00 C ATOM 476 OE1 GLU A 31 -12.733 -6.688 -8.367 1.00 0.00 O ATOM 477 OE2 GLU A 31 -12.296 -8.601 -7.378 1.00 0.00 O ATOM 0 H GLU A 31 -12.420 -6.575 -3.265 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.450 -6.749 -5.367 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -12.900 -4.980 -4.988 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -11.967 -5.102 -6.467 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.108 -7.610 -5.263 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.181 -6.514 -6.111 1.00 0.00 H new ATOM 484 N LEU A 32 -10.726 -4.001 -3.544 1.00 0.00 N ATOM 485 CA LEU A 32 -10.025 -2.786 -3.143 1.00 0.00 C ATOM 486 C LEU A 32 -8.723 -3.120 -2.423 1.00 0.00 C ATOM 487 O LEU A 32 -7.637 -2.782 -2.893 1.00 0.00 O ATOM 488 CB LEU A 32 -10.917 -1.934 -2.239 1.00 0.00 C ATOM 489 CG LEU A 32 -11.784 -0.889 -2.943 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.785 -1.562 -3.870 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.502 -0.017 -1.923 1.00 0.00 C ATOM 0 H LEU A 32 -11.619 -4.147 -3.074 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.785 -2.221 -4.044 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.571 -2.600 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.283 -1.423 -1.515 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.135 -0.252 -3.544 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.393 -0.803 -4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.251 -2.143 -4.622 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.429 -2.224 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.114 0.721 -2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.139 -0.640 -1.296 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.768 0.494 -1.300 1.00 0.00 H new ATOM 503 N GLY A 33 -8.840 -3.789 -1.280 1.00 0.00 N ATOM 504 CA GLY A 33 -7.664 -4.160 -0.514 1.00 0.00 C ATOM 505 C GLY A 33 -6.561 -4.728 -1.384 1.00 0.00 C ATOM 506 O GLY A 33 -5.385 -4.422 -1.187 1.00 0.00 O ATOM 0 H GLY A 33 -9.728 -4.081 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.289 -3.285 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.943 -4.896 0.240 1.00 0.00 H new ATOM 510 N SER A 34 -6.940 -5.560 -2.349 1.00 0.00 N ATOM 511 CA SER A 34 -5.973 -6.178 -3.250 1.00 0.00 C ATOM 512 C SER A 34 -4.837 -5.212 -3.572 1.00 0.00 C ATOM 513 O SER A 34 -5.032 -3.997 -3.614 1.00 0.00 O ATOM 514 CB SER A 34 -6.660 -6.623 -4.542 1.00 0.00 C ATOM 515 OG SER A 34 -6.757 -5.551 -5.464 1.00 0.00 O ATOM 0 H SER A 34 -7.910 -5.822 -2.527 1.00 0.00 H new ATOM 0 HA SER A 34 -5.554 -7.051 -2.750 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.100 -7.443 -4.991 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.656 -7.003 -4.315 1.00 0.00 H new ATOM 0 HG SER A 34 -7.698 -5.301 -5.577 1.00 0.00 H new ATOM 521 N CYS A 35 -3.648 -5.761 -3.798 1.00 0.00 N ATOM 522 CA CYS A 35 -2.479 -4.951 -4.116 1.00 0.00 C ATOM 523 C CYS A 35 -1.890 -5.351 -5.466 1.00 0.00 C ATOM 524 O CYS A 35 -2.399 -6.251 -6.134 1.00 0.00 O ATOM 525 CB CYS A 35 -1.419 -5.096 -3.022 1.00 0.00 C ATOM 526 SG CYS A 35 -0.358 -3.630 -2.815 1.00 0.00 S ATOM 0 H CYS A 35 -3.469 -6.765 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.795 -3.909 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.916 -5.308 -2.075 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.791 -5.956 -3.252 1.00 0.00 H new ATOM 531 N ARG A 36 -0.816 -4.675 -5.860 1.00 0.00 N ATOM 532 CA ARG A 36 -0.158 -4.959 -7.130 1.00 0.00 C ATOM 533 C ARG A 36 0.902 -6.043 -6.963 1.00 0.00 C ATOM 534 O ARG A 36 1.093 -6.881 -7.845 1.00 0.00 O ATOM 535 CB ARG A 36 0.481 -3.688 -7.693 1.00 0.00 C ATOM 536 CG ARG A 36 -0.361 -2.440 -7.485 1.00 0.00 C ATOM 537 CD ARG A 36 0.156 -1.275 -8.315 1.00 0.00 C ATOM 538 NE ARG A 36 -0.916 -0.363 -8.706 1.00 0.00 N ATOM 539 CZ ARG A 36 -0.718 0.914 -9.013 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.503 1.427 -8.976 1.00 0.00 N ATOM 541 NH2 ARG A 36 -1.745 1.680 -9.360 1.00 0.00 N ATOM 0 H ARG A 36 -0.383 -3.927 -5.318 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.913 -5.318 -7.829 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.454 -3.542 -7.224 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.659 -3.823 -8.760 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.396 -2.649 -7.754 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.355 -2.167 -6.430 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.907 -0.728 -7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.650 -1.657 -9.208 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.868 -0.727 -8.745 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.295 0.841 -8.711 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.651 2.408 -9.212 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.686 1.288 -9.391 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.593 2.661 -9.596 1.00 0.00 H new ATOM 555 N CYS A 37 1.590 -6.021 -5.826 1.00 0.00 N ATOM 556 CA CYS A 37 2.632 -7.001 -5.543 1.00 0.00 C ATOM 557 C CYS A 37 2.119 -8.420 -5.768 1.00 0.00 C ATOM 558 O CYS A 37 2.813 -9.258 -6.343 1.00 0.00 O ATOM 559 CB CYS A 37 3.126 -6.848 -4.103 1.00 0.00 C ATOM 560 SG CYS A 37 1.798 -6.847 -2.856 1.00 0.00 S ATOM 0 H CYS A 37 1.444 -5.335 -5.085 1.00 0.00 H new ATOM 0 HA CYS A 37 3.462 -6.821 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.818 -7.660 -3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.688 -5.918 -4.020 1.00 0.00 H new ATOM 565 N GLY A 38 0.898 -8.683 -5.311 1.00 0.00 N ATOM 566 CA GLY A 38 0.314 -10.001 -5.472 1.00 0.00 C ATOM 567 C GLY A 38 -0.315 -10.516 -4.193 1.00 0.00 C ATOM 568 O GLY A 38 -0.447 -11.726 -4.001 1.00 0.00 O ATOM 0 H GLY A 38 0.303 -8.006 -4.832 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.442 -9.967 -6.257 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.084 -10.699 -5.801 1.00 0.00 H new ATOM 572 N TYR A 39 -0.703 -9.598 -3.315 1.00 0.00 N ATOM 573 CA TYR A 39 -1.318 -9.967 -2.045 1.00 0.00 C ATOM 574 C TYR A 39 -2.520 -9.077 -1.743 1.00 0.00 C ATOM 575 O TYR A 39 -2.564 -7.915 -2.147 1.00 0.00 O ATOM 576 CB TYR A 39 -0.296 -9.866 -0.911 1.00 0.00 C ATOM 577 CG TYR A 39 0.698 -11.004 -0.889 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.838 -10.974 -1.684 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.499 -12.111 -0.073 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.748 -12.012 -1.667 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.405 -13.153 -0.048 1.00 0.00 C ATOM 582 CZ TYR A 39 2.528 -13.100 -0.848 1.00 0.00 C ATOM 583 OH TYR A 39 3.434 -14.135 -0.827 1.00 0.00 O ATOM 0 H TYR A 39 -0.603 -8.593 -3.459 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.663 -10.998 -2.123 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.245 -8.924 -1.003 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.825 -9.838 0.042 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.015 -10.124 -2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.380 -12.157 0.553 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.628 -11.972 -2.292 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.235 -14.005 0.594 1.00 0.00 H new ATOM 0 HH TYR A 39 3.131 -14.822 -0.197 1.00 0.00 H new ATOM 593 N VAL A 40 -3.493 -9.631 -1.028 1.00 0.00 N ATOM 594 CA VAL A 40 -4.696 -8.889 -0.668 1.00 0.00 C ATOM 595 C VAL A 40 -4.734 -8.596 0.827 1.00 0.00 C ATOM 596 O VAL A 40 -4.575 -9.496 1.652 1.00 0.00 O ATOM 597 CB VAL A 40 -5.970 -9.659 -1.063 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.210 -8.836 -0.750 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.929 -10.037 -2.535 1.00 0.00 C ATOM 0 H VAL A 40 -3.472 -10.592 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.664 -7.949 -1.218 1.00 0.00 H new ATOM 0 HB VAL A 40 -6.015 -10.577 -0.477 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.100 -9.396 -1.036 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.244 -8.621 0.318 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.176 -7.900 -1.308 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.837 -10.580 -2.797 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.860 -9.134 -3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.061 -10.668 -2.724 1.00 0.00 H new ATOM 609 N PHE A 41 -4.947 -7.330 1.172 1.00 0.00 N ATOM 610 CA PHE A 41 -5.007 -6.917 2.569 1.00 0.00 C ATOM 611 C PHE A 41 -6.317 -6.194 2.867 1.00 0.00 C ATOM 612 O PHE A 41 -7.123 -5.950 1.969 1.00 0.00 O ATOM 613 CB PHE A 41 -3.822 -6.010 2.906 1.00 0.00 C ATOM 614 CG PHE A 41 -2.536 -6.438 2.258 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.713 -7.369 2.872 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.150 -5.911 1.037 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.528 -7.764 2.279 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.967 -6.303 0.438 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.156 -7.232 1.060 1.00 0.00 C ATOM 0 H PHE A 41 -5.081 -6.572 0.503 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.958 -7.812 3.189 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.055 -4.991 2.595 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.686 -5.990 3.987 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.000 -7.790 3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.781 -5.185 0.546 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.106 -8.488 2.769 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.678 -5.884 -0.514 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.768 -7.542 0.594 1.00 0.00 H new ATOM 629 N CYS A 42 -6.522 -5.854 4.135 1.00 0.00 N ATOM 630 CA CYS A 42 -7.733 -5.159 4.554 1.00 0.00 C ATOM 631 C CYS A 42 -7.607 -3.656 4.323 1.00 0.00 C ATOM 632 O CYS A 42 -6.569 -3.173 3.870 1.00 0.00 O ATOM 633 CB CYS A 42 -8.020 -5.436 6.032 1.00 0.00 C ATOM 634 SG CYS A 42 -6.685 -4.919 7.158 1.00 0.00 S ATOM 0 H CYS A 42 -5.865 -6.049 4.890 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.562 -5.533 3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.939 -4.923 6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.198 -6.503 6.163 1.00 0.00 H new ATOM 639 N MET A 43 -8.670 -2.923 4.637 1.00 0.00 N ATOM 640 CA MET A 43 -8.677 -1.475 4.465 1.00 0.00 C ATOM 641 C MET A 43 -7.652 -0.813 5.382 1.00 0.00 C ATOM 642 O MET A 43 -7.385 0.384 5.269 1.00 0.00 O ATOM 643 CB MET A 43 -10.071 -0.913 4.749 1.00 0.00 C ATOM 644 CG MET A 43 -10.251 0.525 4.290 1.00 0.00 C ATOM 645 SD MET A 43 -11.429 1.436 5.308 1.00 0.00 S ATOM 646 CE MET A 43 -10.371 1.973 6.650 1.00 0.00 C ATOM 0 H MET A 43 -9.537 -3.308 5.012 1.00 0.00 H new ATOM 0 HA MET A 43 -8.408 -1.256 3.432 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.814 -1.539 4.255 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.266 -0.971 5.820 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.287 1.033 4.313 1.00 0.00 H new ATOM 0 HG3 MET A 43 -10.590 0.532 3.254 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.956 2.551 7.365 1.00 0.00 H new ATOM 0 HE2 MET A 43 -9.946 1.102 7.149 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.567 2.593 6.254 1.00 0.00 H new ATOM 656 N LEU A 44 -7.082 -1.599 6.288 1.00 0.00 N ATOM 657 CA LEU A 44 -6.086 -1.089 7.225 1.00 0.00 C ATOM 658 C LEU A 44 -4.676 -1.454 6.773 1.00 0.00 C ATOM 659 O LEU A 44 -3.707 -0.777 7.120 1.00 0.00 O ATOM 660 CB LEU A 44 -6.344 -1.645 8.626 1.00 0.00 C ATOM 661 CG LEU A 44 -7.758 -1.450 9.176 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.959 -2.275 10.438 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.024 0.023 9.452 1.00 0.00 C ATOM 0 H LEU A 44 -7.292 -2.592 6.394 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.170 -0.003 7.250 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.123 -2.712 8.618 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.640 -1.179 9.315 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.470 -1.793 8.425 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.971 -2.123 10.815 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.811 -3.331 10.210 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.239 -1.963 11.195 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.034 0.143 9.843 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.306 0.392 10.184 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.923 0.591 8.527 1.00 0.00 H new ATOM 675 N HIS A 45 -4.568 -2.526 5.994 1.00 0.00 N ATOM 676 CA HIS A 45 -3.276 -2.979 5.492 1.00 0.00 C ATOM 677 C HIS A 45 -3.265 -3.004 3.966 1.00 0.00 C ATOM 678 O HIS A 45 -2.401 -3.631 3.352 1.00 0.00 O ATOM 679 CB HIS A 45 -2.951 -4.370 6.038 1.00 0.00 C ATOM 680 CG HIS A 45 -2.730 -4.394 7.519 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.225 -5.387 8.338 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.060 -3.541 8.329 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.871 -5.143 9.587 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.163 -4.028 9.609 1.00 0.00 N ATOM 0 H HIS A 45 -5.360 -3.097 5.697 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.515 -2.277 5.833 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.767 -5.049 5.789 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.058 -4.748 5.539 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.541 -2.644 8.025 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.118 -5.752 10.444 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.759 -3.599 10.441 1.00 0.00 H new ATOM 692 N ARG A 46 -4.229 -2.318 3.361 1.00 0.00 N ATOM 693 CA ARG A 46 -4.331 -2.264 1.908 1.00 0.00 C ATOM 694 C ARG A 46 -3.201 -1.427 1.315 1.00 0.00 C ATOM 695 O ARG A 46 -2.716 -1.709 0.218 1.00 0.00 O ATOM 696 CB ARG A 46 -5.683 -1.682 1.492 1.00 0.00 C ATOM 697 CG ARG A 46 -5.972 -0.318 2.098 1.00 0.00 C ATOM 698 CD ARG A 46 -6.848 0.524 1.184 1.00 0.00 C ATOM 699 NE ARG A 46 -6.098 1.065 0.054 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.659 1.434 -1.092 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.970 1.321 -1.259 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.909 1.919 -2.074 1.00 0.00 N ATOM 0 H ARG A 46 -4.950 -1.792 3.854 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.247 -3.281 1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.715 -1.602 0.405 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.472 -2.375 1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.466 -0.444 3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.034 0.204 2.286 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.674 -0.083 0.814 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.285 1.343 1.755 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.087 1.165 0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.550 0.950 -0.506 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.398 1.605 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.901 2.009 -1.949 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.341 2.202 -2.954 1.00 0.00 H new ATOM 716 N LEU A 47 -2.787 -0.399 2.046 1.00 0.00 N ATOM 717 CA LEU A 47 -1.714 0.480 1.592 1.00 0.00 C ATOM 718 C LEU A 47 -0.398 -0.282 1.480 1.00 0.00 C ATOM 719 O LEU A 47 -0.163 -1.271 2.175 1.00 0.00 O ATOM 720 CB LEU A 47 -1.554 1.659 2.553 1.00 0.00 C ATOM 721 CG LEU A 47 -2.768 2.577 2.698 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.817 3.182 4.092 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.738 3.671 1.640 1.00 0.00 C ATOM 0 H LEU A 47 -3.177 -0.153 2.956 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.979 0.858 0.604 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.301 1.267 3.538 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.707 2.260 2.221 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.669 1.982 2.552 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.688 3.832 4.176 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.887 2.385 4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.912 3.763 4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.609 4.315 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.830 4.264 1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.753 3.219 0.648 1.00 0.00 H new ATOM 735 N PRO A 48 0.484 0.188 0.585 1.00 0.00 N ATOM 736 CA PRO A 48 1.793 -0.432 0.362 1.00 0.00 C ATOM 737 C PRO A 48 2.737 -0.233 1.543 1.00 0.00 C ATOM 738 O PRO A 48 3.343 -1.186 2.031 1.00 0.00 O ATOM 739 CB PRO A 48 2.325 0.296 -0.875 1.00 0.00 C ATOM 740 CG PRO A 48 1.631 1.614 -0.866 1.00 0.00 C ATOM 741 CD PRO A 48 0.271 1.363 -0.278 1.00 0.00 C ATOM 0 HA PRO A 48 1.716 -1.512 0.238 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.407 0.418 -0.828 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.106 -0.260 -1.786 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.184 2.342 -0.273 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.551 2.020 -1.875 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.085 2.221 0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.471 1.164 -1.052 1.00 0.00 H new ATOM 749 N GLU A 49 2.856 1.011 1.997 1.00 0.00 N ATOM 750 CA GLU A 49 3.727 1.333 3.121 1.00 0.00 C ATOM 751 C GLU A 49 3.360 0.504 4.349 1.00 0.00 C ATOM 752 O GLU A 49 4.216 0.191 5.177 1.00 0.00 O ATOM 753 CB GLU A 49 3.638 2.824 3.453 1.00 0.00 C ATOM 754 CG GLU A 49 2.220 3.308 3.702 1.00 0.00 C ATOM 755 CD GLU A 49 2.164 4.772 4.093 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.245 5.068 5.303 1.00 0.00 O ATOM 757 OE2 GLU A 49 2.038 5.623 3.187 1.00 0.00 O ATOM 0 H GLU A 49 2.361 1.811 1.604 1.00 0.00 H new ATOM 0 HA GLU A 49 4.751 1.092 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.243 3.028 4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.070 3.397 2.632 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.624 3.153 2.803 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.768 2.707 4.491 1.00 0.00 H new ATOM 764 N GLN A 50 2.083 0.154 4.459 1.00 0.00 N ATOM 765 CA GLN A 50 1.602 -0.637 5.586 1.00 0.00 C ATOM 766 C GLN A 50 2.268 -2.009 5.611 1.00 0.00 C ATOM 767 O GLN A 50 2.672 -2.495 6.668 1.00 0.00 O ATOM 768 CB GLN A 50 0.083 -0.795 5.513 1.00 0.00 C ATOM 769 CG GLN A 50 -0.680 0.461 5.903 1.00 0.00 C ATOM 770 CD GLN A 50 -0.448 0.860 7.347 1.00 0.00 C ATOM 771 OE1 GLN A 50 -1.075 0.321 8.260 1.00 0.00 O ATOM 772 NE2 GLN A 50 0.456 1.809 7.561 1.00 0.00 N ATOM 0 H GLN A 50 1.363 0.405 3.782 1.00 0.00 H new ATOM 0 HA GLN A 50 1.861 -0.111 6.505 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.196 -1.079 4.498 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.221 -1.612 6.167 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.380 1.281 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.746 0.299 5.742 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.952 2.228 6.774 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.655 2.119 8.512 1.00 0.00 H new ATOM 781 N HIS A 51 2.379 -2.629 4.441 1.00 0.00 N ATOM 782 CA HIS A 51 2.996 -3.946 4.329 1.00 0.00 C ATOM 783 C HIS A 51 4.324 -3.862 3.582 1.00 0.00 C ATOM 784 O HIS A 51 4.690 -4.776 2.843 1.00 0.00 O ATOM 785 CB HIS A 51 2.055 -4.915 3.613 1.00 0.00 C ATOM 786 CG HIS A 51 1.715 -4.497 2.215 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.587 -3.769 1.900 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.364 -4.708 1.046 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.556 -3.552 0.598 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.623 -4.111 0.056 1.00 0.00 N ATOM 0 H HIS A 51 2.050 -2.241 3.557 1.00 0.00 H new ATOM 0 HA HIS A 51 3.188 -4.316 5.336 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.515 -5.903 3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.135 -5.008 4.190 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.114 -3.448 2.568 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.292 -5.246 0.916 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.212 -3.009 0.066 1.00 0.00 H new ATOM 798 N ASP A 52 5.039 -2.760 3.779 1.00 0.00 N ATOM 799 CA ASP A 52 6.326 -2.557 3.123 1.00 0.00 C ATOM 800 C ASP A 52 6.332 -3.181 1.731 1.00 0.00 C ATOM 801 O ASP A 52 7.284 -3.861 1.348 1.00 0.00 O ATOM 802 CB ASP A 52 7.453 -3.155 3.968 1.00 0.00 C ATOM 803 CG ASP A 52 7.734 -2.342 5.217 1.00 0.00 C ATOM 804 OD1 ASP A 52 8.573 -1.419 5.148 1.00 0.00 O ATOM 805 OD2 ASP A 52 7.114 -2.628 6.262 1.00 0.00 O ATOM 0 H ASP A 52 4.750 -1.994 4.387 1.00 0.00 H new ATOM 0 HA ASP A 52 6.488 -1.484 3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.189 -4.173 4.253 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.360 -3.217 3.367 1.00 0.00 H new ATOM 810 N CYS A 53 5.262 -2.946 0.979 1.00 0.00 N ATOM 811 CA CYS A 53 5.142 -3.486 -0.370 1.00 0.00 C ATOM 812 C CYS A 53 6.492 -3.480 -1.081 1.00 0.00 C ATOM 813 O CYS A 53 7.278 -2.542 -0.938 1.00 0.00 O ATOM 814 CB CYS A 53 4.125 -2.676 -1.177 1.00 0.00 C ATOM 815 SG CYS A 53 3.639 -3.451 -2.752 1.00 0.00 S ATOM 0 H CYS A 53 4.465 -2.385 1.281 1.00 0.00 H new ATOM 0 HA CYS A 53 4.797 -4.517 -0.292 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.233 -2.524 -0.569 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.543 -1.690 -1.383 1.00 0.00 H new ATOM 820 N THR A 54 6.756 -4.533 -1.847 1.00 0.00 N ATOM 821 CA THR A 54 8.010 -4.651 -2.580 1.00 0.00 C ATOM 822 C THR A 54 7.926 -3.948 -3.930 1.00 0.00 C ATOM 823 O THR A 54 8.937 -3.501 -4.472 1.00 0.00 O ATOM 824 CB THR A 54 8.394 -6.126 -2.804 1.00 0.00 C ATOM 825 OG1 THR A 54 9.657 -6.207 -3.474 1.00 0.00 O ATOM 826 CG2 THR A 54 7.332 -6.842 -3.624 1.00 0.00 C ATOM 0 H THR A 54 6.117 -5.318 -1.976 1.00 0.00 H new ATOM 0 HA THR A 54 8.778 -4.173 -1.972 1.00 0.00 H new ATOM 0 HB THR A 54 8.468 -6.612 -1.831 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.895 -7.148 -3.611 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.624 -7.882 -3.770 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.378 -6.804 -3.097 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.231 -6.354 -4.594 1.00 0.00 H new ATOM 834 N PHE A 55 6.715 -3.854 -4.469 1.00 0.00 N ATOM 835 CA PHE A 55 6.500 -3.205 -5.757 1.00 0.00 C ATOM 836 C PHE A 55 6.919 -1.739 -5.705 1.00 0.00 C ATOM 837 O PHE A 55 7.227 -1.208 -4.638 1.00 0.00 O ATOM 838 CB PHE A 55 5.029 -3.313 -6.166 1.00 0.00 C ATOM 839 CG PHE A 55 4.822 -3.352 -7.653 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.430 -4.330 -8.425 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.020 -2.412 -8.280 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.241 -4.368 -9.794 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.828 -2.445 -9.648 1.00 0.00 C ATOM 844 CZ PHE A 55 4.439 -3.425 -10.406 1.00 0.00 C ATOM 0 H PHE A 55 5.868 -4.219 -4.034 1.00 0.00 H new ATOM 0 HA PHE A 55 7.115 -3.713 -6.499 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.602 -4.213 -5.724 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.482 -2.465 -5.753 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.058 -5.070 -7.952 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.539 -1.644 -7.692 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.720 -5.135 -10.385 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.201 -1.706 -10.124 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.290 -3.454 -11.475 1.00 0.00 H new ATOM 854 N ASP A 56 6.928 -1.091 -6.864 1.00 0.00 N ATOM 855 CA ASP A 56 7.309 0.314 -6.952 1.00 0.00 C ATOM 856 C ASP A 56 6.290 1.103 -7.769 1.00 0.00 C ATOM 857 O ASP A 56 6.511 1.389 -8.946 1.00 0.00 O ATOM 858 CB ASP A 56 8.698 0.450 -7.577 1.00 0.00 C ATOM 859 CG ASP A 56 9.186 1.885 -7.597 1.00 0.00 C ATOM 860 OD1 ASP A 56 9.667 2.362 -6.548 1.00 0.00 O ATOM 861 OD2 ASP A 56 9.085 2.532 -8.661 1.00 0.00 O ATOM 0 H ASP A 56 6.676 -1.516 -7.756 1.00 0.00 H new ATOM 0 HA ASP A 56 7.333 0.723 -5.942 1.00 0.00 H new ATOM 0 HB2 ASP A 56 9.406 -0.164 -7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 56 8.674 0.063 -8.596 1.00 0.00 H new ATOM 866 N HIS A 57 5.173 1.450 -7.137 1.00 0.00 N ATOM 867 CA HIS A 57 4.120 2.206 -7.805 1.00 0.00 C ATOM 868 C HIS A 57 4.713 3.286 -8.705 1.00 0.00 C ATOM 869 O HIS A 57 5.590 4.042 -8.287 1.00 0.00 O ATOM 870 CB HIS A 57 3.186 2.841 -6.775 1.00 0.00 C ATOM 871 CG HIS A 57 2.719 1.884 -5.721 1.00 0.00 C ATOM 872 ND1 HIS A 57 1.519 1.209 -5.796 1.00 0.00 N ATOM 873 CD2 HIS A 57 3.298 1.491 -4.563 1.00 0.00 C ATOM 874 CE1 HIS A 57 1.380 0.442 -4.729 1.00 0.00 C ATOM 875 NE2 HIS A 57 2.447 0.595 -3.965 1.00 0.00 N ATOM 0 H HIS A 57 4.974 1.220 -6.163 1.00 0.00 H new ATOM 0 HA HIS A 57 3.549 1.515 -8.425 1.00 0.00 H new ATOM 0 HB2 HIS A 57 3.700 3.674 -6.296 1.00 0.00 H new ATOM 0 HB3 HIS A 57 2.318 3.254 -7.289 1.00 0.00 H new ATOM 0 HD1 HIS A 57 0.844 1.289 -6.556 1.00 0.00 H new ATOM 0 HD2 HIS A 57 4.252 1.821 -4.180 1.00 0.00 H new ATOM 0 HE1 HIS A 57 0.538 -0.200 -4.518 1.00 0.00 H new ATOM 883 N MET A 58 4.230 3.352 -9.941 1.00 0.00 N ATOM 884 CA MET A 58 4.712 4.340 -10.899 1.00 0.00 C ATOM 885 C MET A 58 4.820 5.717 -10.252 1.00 0.00 C ATOM 886 O MET A 58 4.019 6.071 -9.387 1.00 0.00 O ATOM 887 CB MET A 58 3.781 4.404 -12.111 1.00 0.00 C ATOM 888 CG MET A 58 4.491 4.769 -13.404 1.00 0.00 C ATOM 889 SD MET A 58 5.348 3.366 -14.145 1.00 0.00 S ATOM 890 CE MET A 58 4.122 2.807 -15.326 1.00 0.00 C ATOM 0 H MET A 58 3.505 2.733 -10.303 1.00 0.00 H new ATOM 0 HA MET A 58 5.705 4.035 -11.229 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.292 3.438 -12.235 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.996 5.136 -11.918 1.00 0.00 H new ATOM 0 HG2 MET A 58 3.764 5.162 -14.115 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.208 5.566 -13.208 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.505 1.941 -15.866 1.00 0.00 H new ATOM 0 HE2 MET A 58 3.208 2.531 -14.799 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.906 3.608 -16.033 1.00 0.00 H new ATOM 900 N GLY A 59 5.815 6.489 -10.676 1.00 0.00 N ATOM 901 CA GLY A 59 6.009 7.819 -10.126 1.00 0.00 C ATOM 902 C GLY A 59 7.226 7.902 -9.226 1.00 0.00 C ATOM 903 O GLY A 59 7.224 7.367 -8.118 1.00 0.00 O ATOM 0 H GLY A 59 6.491 6.218 -11.390 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.115 8.534 -10.942 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.123 8.108 -9.561 1.00 0.00 H new ATOM 907 N ARG A 60 8.268 8.574 -9.704 1.00 0.00 N ATOM 908 CA ARG A 60 9.498 8.724 -8.936 1.00 0.00 C ATOM 909 C ARG A 60 9.220 9.381 -7.587 1.00 0.00 C ATOM 910 O ARG A 60 9.848 9.049 -6.582 1.00 0.00 O ATOM 911 CB ARG A 60 10.517 9.554 -9.719 1.00 0.00 C ATOM 912 CG ARG A 60 10.130 11.017 -9.860 1.00 0.00 C ATOM 913 CD ARG A 60 10.681 11.851 -8.714 1.00 0.00 C ATOM 914 NE ARG A 60 10.947 13.229 -9.118 1.00 0.00 N ATOM 915 CZ ARG A 60 12.013 13.595 -9.822 1.00 0.00 C ATOM 916 NH1 ARG A 60 12.906 12.690 -10.198 1.00 0.00 N ATOM 917 NH2 ARG A 60 12.186 14.869 -10.152 1.00 0.00 N ATOM 0 H ARG A 60 8.285 9.023 -10.620 1.00 0.00 H new ATOM 0 HA ARG A 60 9.909 7.730 -8.759 1.00 0.00 H new ATOM 0 HB2 ARG A 60 11.485 9.489 -9.222 1.00 0.00 H new ATOM 0 HB3 ARG A 60 10.639 9.122 -10.712 1.00 0.00 H new ATOM 0 HG2 ARG A 60 10.506 11.404 -10.807 1.00 0.00 H new ATOM 0 HG3 ARG A 60 9.044 11.106 -9.887 1.00 0.00 H new ATOM 0 HD2 ARG A 60 9.970 11.846 -7.888 1.00 0.00 H new ATOM 0 HD3 ARG A 60 11.601 11.397 -8.345 1.00 0.00 H new ATOM 0 HE ARG A 60 10.278 13.949 -8.845 1.00 0.00 H new ATOM 0 HH11 ARG A 60 12.776 11.710 -9.947 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.723 12.974 -10.738 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.501 15.568 -9.865 1.00 0.00 H new ATOM 0 HH22 ARG A 60 13.004 15.149 -10.692 1.00 0.00 H new ATOM 931 N GLY A 61 8.275 10.316 -7.573 1.00 0.00 N ATOM 932 CA GLY A 61 7.931 11.005 -6.343 1.00 0.00 C ATOM 933 C GLY A 61 6.955 10.219 -5.491 1.00 0.00 C ATOM 934 O GLY A 61 6.178 9.415 -6.007 1.00 0.00 O ATOM 0 H GLY A 61 7.741 10.609 -8.392 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.839 11.193 -5.770 1.00 0.00 H new ATOM 0 HA3 GLY A 61 7.498 11.976 -6.583 1.00 0.00 H new ATOM 938 N SER A 62 6.995 10.449 -4.183 1.00 0.00 N ATOM 939 CA SER A 62 6.110 9.751 -3.256 1.00 0.00 C ATOM 940 C SER A 62 5.312 10.744 -2.416 1.00 0.00 C ATOM 941 O SER A 62 5.781 11.843 -2.122 1.00 0.00 O ATOM 942 CB SER A 62 6.919 8.827 -2.344 1.00 0.00 C ATOM 943 OG SER A 62 7.589 7.829 -3.094 1.00 0.00 O ATOM 0 H SER A 62 7.630 11.113 -3.740 1.00 0.00 H new ATOM 0 HA SER A 62 5.411 9.152 -3.840 1.00 0.00 H new ATOM 0 HB2 SER A 62 7.646 9.412 -1.781 1.00 0.00 H new ATOM 0 HB3 SER A 62 6.256 8.357 -1.617 1.00 0.00 H new ATOM 0 HG SER A 62 8.100 7.253 -2.488 1.00 0.00 H new ATOM 949 N GLY A 63 4.103 10.347 -2.032 1.00 0.00 N ATOM 950 CA GLY A 63 3.258 11.212 -1.229 1.00 0.00 C ATOM 951 C GLY A 63 3.636 11.191 0.239 1.00 0.00 C ATOM 952 O GLY A 63 4.757 11.530 0.618 1.00 0.00 O ATOM 0 H GLY A 63 3.693 9.442 -2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.327 12.233 -1.604 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.219 10.902 -1.338 1.00 0.00 H new ATOM 956 N PRO A 64 2.684 10.785 1.093 1.00 0.00 N ATOM 957 CA PRO A 64 2.899 10.713 2.541 1.00 0.00 C ATOM 958 C PRO A 64 3.861 9.595 2.929 1.00 0.00 C ATOM 959 O PRO A 64 3.455 8.447 3.107 1.00 0.00 O ATOM 960 CB PRO A 64 1.500 10.430 3.093 1.00 0.00 C ATOM 961 CG PRO A 64 0.779 9.762 1.974 1.00 0.00 C ATOM 962 CD PRO A 64 1.326 10.366 0.710 1.00 0.00 C ATOM 0 HA PRO A 64 3.350 11.625 2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 64 1.544 9.789 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 64 0.999 11.350 3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.941 8.684 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -0.296 9.924 2.051 1.00 0.00 H new ATOM 0 HD2 PRO A 64 1.343 9.643 -0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 64 0.724 11.211 0.375 1.00 0.00 H new ATOM 970 N SER A 65 5.139 9.939 3.059 1.00 0.00 N ATOM 971 CA SER A 65 6.159 8.963 3.423 1.00 0.00 C ATOM 972 C SER A 65 6.158 8.711 4.928 1.00 0.00 C ATOM 973 O SER A 65 6.238 7.568 5.377 1.00 0.00 O ATOM 974 CB SER A 65 7.540 9.448 2.977 1.00 0.00 C ATOM 975 OG SER A 65 8.015 10.482 3.821 1.00 0.00 O ATOM 0 H SER A 65 5.492 10.886 2.918 1.00 0.00 H new ATOM 0 HA SER A 65 5.928 8.026 2.915 1.00 0.00 H new ATOM 0 HB2 SER A 65 8.242 8.614 2.987 1.00 0.00 H new ATOM 0 HB3 SER A 65 7.488 9.808 1.950 1.00 0.00 H new ATOM 0 HG SER A 65 8.900 10.773 3.516 1.00 0.00 H new ATOM 981 N SER A 66 6.066 9.788 5.702 1.00 0.00 N ATOM 982 CA SER A 66 6.058 9.686 7.156 1.00 0.00 C ATOM 983 C SER A 66 4.829 10.374 7.743 1.00 0.00 C ATOM 984 O SER A 66 4.588 11.555 7.497 1.00 0.00 O ATOM 985 CB SER A 66 7.330 10.305 7.739 1.00 0.00 C ATOM 986 OG SER A 66 7.279 11.720 7.686 1.00 0.00 O ATOM 0 H SER A 66 5.996 10.741 5.346 1.00 0.00 H new ATOM 0 HA SER A 66 6.022 8.629 7.421 1.00 0.00 H new ATOM 0 HB2 SER A 66 7.455 9.981 8.772 1.00 0.00 H new ATOM 0 HB3 SER A 66 8.199 9.948 7.185 1.00 0.00 H new ATOM 0 HG SER A 66 6.356 12.008 7.527 1.00 0.00 H new ATOM 992 N GLY A 67 4.053 9.624 8.520 1.00 0.00 N ATOM 993 CA GLY A 67 2.858 10.177 9.129 1.00 0.00 C ATOM 994 C GLY A 67 1.640 9.299 8.920 1.00 0.00 C ATOM 995 O GLY A 67 0.561 9.648 9.394 1.00 0.00 O ATOM 0 H GLY A 67 4.231 8.644 8.738 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.027 10.310 10.198 1.00 0.00 H new ATOM 0 HA3 GLY A 67 2.665 11.165 8.711 1.00 0.00 H new TER 999 GLY A 67 HETATM 1000 ZN ZN A 201 -5.056 -6.554 7.488 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 1.692 -4.608 -2.219 1.00 0.00 ZN