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 Set 1.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 132:sc= 0.0329 (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 -156:sc= -2.43 (180deg=-3.74) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -176:sc= 1.24 (180deg=1.17) USER MOD Single : A 22 ASN : amide:sc= 0.105 K(o=0.1,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.464 K(o=0.46,f=-0.044) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.884 -19.959 -2.704 1.00 0.00 N ATOM 2 CA GLY A 1 4.120 -19.085 -3.876 1.00 0.00 C ATOM 3 C GLY A 1 3.534 -17.698 -3.666 1.00 0.00 C ATOM 4 O GLY A 1 2.518 -17.545 -2.984 1.00 0.00 O ATOM 0 H1 GLY A 1 3.512 -20.876 -3.024 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.779 -20.107 -2.195 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.195 -19.509 -2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.191 -19.004 -4.061 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.677 -19.537 -4.763 1.00 0.00 H new ATOM 10 N SER A 2 4.144 -16.671 -4.266 1.00 0.00 N ATOM 11 CA SER A 2 3.755 -15.254 -4.111 1.00 0.00 C ATOM 12 C SER A 2 2.342 -14.926 -4.615 1.00 0.00 C ATOM 13 O SER A 2 1.692 -14.022 -4.086 1.00 0.00 O ATOM 14 CB SER A 2 4.777 -14.356 -4.820 1.00 0.00 C ATOM 15 OG SER A 2 4.918 -14.733 -6.183 1.00 0.00 O ATOM 0 H SER A 2 4.942 -16.798 -4.889 1.00 0.00 H new ATOM 0 HA SER A 2 3.744 -15.062 -3.038 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.460 -13.315 -4.757 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.741 -14.426 -4.317 1.00 0.00 H new ATOM 0 HG SER A 2 5.573 -14.148 -6.618 1.00 0.00 H new ATOM 21 N SER A 3 1.810 -15.708 -5.558 1.00 0.00 N ATOM 22 CA SER A 3 0.413 -15.640 -6.022 1.00 0.00 C ATOM 23 C SER A 3 -0.616 -15.859 -4.900 1.00 0.00 C ATOM 24 O SER A 3 -1.716 -15.306 -4.965 1.00 0.00 O ATOM 25 CB SER A 3 0.196 -16.669 -7.138 1.00 0.00 C ATOM 26 OG SER A 3 0.580 -17.970 -6.709 1.00 0.00 O ATOM 0 H SER A 3 2.351 -16.428 -6.036 1.00 0.00 H new ATOM 0 HA SER A 3 0.251 -14.628 -6.395 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.853 -16.674 -7.435 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.775 -16.386 -8.017 1.00 0.00 H new ATOM 0 HG SER A 3 0.432 -18.611 -7.435 1.00 0.00 H new ATOM 32 N GLY A 4 -0.254 -16.581 -3.832 1.00 0.00 N ATOM 33 CA GLY A 4 -1.075 -16.747 -2.624 1.00 0.00 C ATOM 34 C GLY A 4 -1.196 -15.483 -1.757 1.00 0.00 C ATOM 35 O GLY A 4 -2.096 -15.409 -0.916 1.00 0.00 O ATOM 0 H GLY A 4 0.636 -17.077 -3.782 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.074 -17.066 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.651 -17.548 -2.019 1.00 0.00 H new ATOM 39 N SER A 5 -0.332 -14.482 -1.971 1.00 0.00 N ATOM 40 CA SER A 5 -0.360 -13.175 -1.287 1.00 0.00 C ATOM 41 C SER A 5 -0.820 -12.037 -2.209 1.00 0.00 C ATOM 42 O SER A 5 -1.608 -11.189 -1.786 1.00 0.00 O ATOM 43 CB SER A 5 1.020 -12.845 -0.706 1.00 0.00 C ATOM 44 OG SER A 5 1.426 -13.825 0.239 1.00 0.00 O ATOM 0 H SER A 5 0.430 -14.558 -2.645 1.00 0.00 H new ATOM 0 HA SER A 5 -1.089 -13.258 -0.481 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.752 -12.787 -1.511 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.992 -11.865 -0.229 1.00 0.00 H new ATOM 0 HG SER A 5 2.310 -13.592 0.593 1.00 0.00 H new ATOM 50 N SER A 6 -0.390 -12.035 -3.477 1.00 0.00 N ATOM 51 CA SER A 6 -0.790 -11.039 -4.487 1.00 0.00 C ATOM 52 C SER A 6 -2.191 -11.274 -5.076 1.00 0.00 C ATOM 53 O SER A 6 -2.787 -10.346 -5.627 1.00 0.00 O ATOM 54 CB SER A 6 0.231 -11.010 -5.632 1.00 0.00 C ATOM 55 OG SER A 6 1.516 -10.640 -5.157 1.00 0.00 O ATOM 0 H SER A 6 0.257 -12.736 -3.839 1.00 0.00 H new ATOM 0 HA SER A 6 -0.820 -10.084 -3.963 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.282 -11.991 -6.104 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.095 -10.305 -6.397 1.00 0.00 H new ATOM 0 HG SER A 6 2.150 -10.630 -5.904 1.00 0.00 H new ATOM 61 N GLY A 7 -2.740 -12.492 -4.976 1.00 0.00 N ATOM 62 CA GLY A 7 -4.055 -12.848 -5.524 1.00 0.00 C ATOM 63 C GLY A 7 -5.192 -12.006 -4.930 1.00 0.00 C ATOM 64 O GLY A 7 -5.369 -11.968 -3.709 1.00 0.00 O ATOM 0 H GLY A 7 -2.276 -13.269 -4.505 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.040 -12.719 -6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.251 -13.903 -5.331 1.00 0.00 H new ATOM 68 N ARG A 8 -5.954 -11.325 -5.801 1.00 0.00 N ATOM 69 CA ARG A 8 -7.028 -10.363 -5.458 1.00 0.00 C ATOM 70 C ARG A 8 -6.592 -9.242 -4.488 1.00 0.00 C ATOM 71 O ARG A 8 -7.410 -8.717 -3.729 1.00 0.00 O ATOM 72 CB ARG A 8 -8.308 -11.108 -5.012 1.00 0.00 C ATOM 73 CG ARG A 8 -8.837 -12.089 -6.071 1.00 0.00 C ATOM 74 CD ARG A 8 -10.145 -12.737 -5.607 1.00 0.00 C ATOM 75 NE ARG A 8 -10.667 -13.680 -6.616 1.00 0.00 N ATOM 76 CZ ARG A 8 -11.771 -14.402 -6.526 1.00 0.00 C ATOM 77 NH1 ARG A 8 -12.550 -14.352 -5.481 1.00 0.00 N ATOM 78 NH2 ARG A 8 -12.120 -15.199 -7.496 1.00 0.00 N ATOM 0 H ARG A 8 -5.838 -11.430 -6.809 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.268 -9.821 -6.373 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.101 -11.654 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.084 -10.378 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.000 -11.563 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.092 -12.861 -6.263 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.979 -13.263 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -10.887 -11.963 -5.412 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.120 -13.785 -7.470 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -12.315 -13.741 -4.698 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -13.394 -14.924 -5.446 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.540 -15.269 -8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.973 -15.753 -7.419 1.00 0.00 H new ATOM 92 N ALA A 9 -5.310 -8.873 -4.512 1.00 0.00 N ATOM 93 CA ALA A 9 -4.691 -7.872 -3.637 1.00 0.00 C ATOM 94 C ALA A 9 -3.682 -6.976 -4.387 1.00 0.00 C ATOM 95 O ALA A 9 -3.338 -7.213 -5.548 1.00 0.00 O ATOM 96 CB ALA A 9 -4.032 -8.608 -2.461 1.00 0.00 C ATOM 0 H ALA A 9 -4.645 -9.280 -5.170 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.461 -7.194 -3.268 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.564 -7.883 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.789 -9.169 -1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.275 -9.295 -2.840 1.00 0.00 H new ATOM 102 N MET A 10 -3.209 -5.932 -3.704 1.00 0.00 N ATOM 103 CA MET A 10 -2.233 -4.952 -4.197 1.00 0.00 C ATOM 104 C MET A 10 -0.883 -5.174 -3.493 1.00 0.00 C ATOM 105 O MET A 10 -0.877 -5.367 -2.276 1.00 0.00 O ATOM 106 CB MET A 10 -2.822 -3.557 -3.913 1.00 0.00 C ATOM 107 CG MET A 10 -2.275 -2.407 -4.765 1.00 0.00 C ATOM 108 SD MET A 10 -0.506 -2.004 -4.687 1.00 0.00 S ATOM 109 CE MET A 10 -0.168 -2.000 -2.901 1.00 0.00 C ATOM 0 H MET A 10 -3.508 -5.736 -2.749 1.00 0.00 H new ATOM 0 HA MET A 10 -2.048 -5.055 -5.266 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.902 -3.605 -4.055 1.00 0.00 H new ATOM 0 HB3 MET A 10 -2.649 -3.319 -2.864 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.515 -2.628 -5.805 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.828 -1.507 -4.494 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.704 -1.379 -2.697 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.031 -1.600 -2.368 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.026 -3.019 -2.565 1.00 0.00 H new ATOM 119 N LYS A 11 0.250 -5.089 -4.208 1.00 0.00 N ATOM 120 CA LYS A 11 1.620 -5.144 -3.642 1.00 0.00 C ATOM 121 C LYS A 11 2.380 -3.816 -3.804 1.00 0.00 C ATOM 122 O LYS A 11 2.429 -3.264 -4.905 1.00 0.00 O ATOM 123 CB LYS A 11 2.393 -6.302 -4.288 1.00 0.00 C ATOM 124 CG LYS A 11 3.675 -6.623 -3.506 1.00 0.00 C ATOM 125 CD LYS A 11 4.380 -7.853 -4.090 1.00 0.00 C ATOM 126 CE LYS A 11 5.577 -8.230 -3.211 1.00 0.00 C ATOM 127 NZ LYS A 11 6.183 -9.511 -3.651 1.00 0.00 N ATOM 0 H LYS A 11 0.246 -4.977 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 11 1.533 -5.316 -2.569 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.758 -7.187 -4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.647 -6.044 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.348 -5.766 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.432 -6.802 -2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.683 -8.689 -4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.715 -7.644 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.325 -7.438 -3.251 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.257 -8.314 -2.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.991 -9.741 -3.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.474 -10.270 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.509 -9.421 -4.634 1.00 0.00 H new ATOM 141 N CYS A 12 2.994 -3.330 -2.722 1.00 0.00 N ATOM 142 CA CYS A 12 3.674 -2.033 -2.643 1.00 0.00 C ATOM 143 C CYS A 12 4.774 -1.863 -3.722 1.00 0.00 C ATOM 144 O CYS A 12 5.517 -2.814 -4.005 1.00 0.00 O ATOM 145 CB CYS A 12 4.235 -1.926 -1.219 1.00 0.00 C ATOM 146 SG CYS A 12 5.254 -0.432 -0.956 1.00 0.00 S ATOM 0 H CYS A 12 3.033 -3.848 -1.844 1.00 0.00 H new ATOM 0 HA CYS A 12 2.972 -1.224 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.408 -1.923 -0.509 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.836 -2.810 -1.005 1.00 0.00 H new ATOM 151 N PRO A 13 4.912 -0.664 -4.328 1.00 0.00 N ATOM 152 CA PRO A 13 5.925 -0.404 -5.347 1.00 0.00 C ATOM 153 C PRO A 13 7.357 -0.262 -4.790 1.00 0.00 C ATOM 154 O PRO A 13 8.298 -0.133 -5.577 1.00 0.00 O ATOM 155 CB PRO A 13 5.434 0.831 -6.112 1.00 0.00 C ATOM 156 CG PRO A 13 4.499 1.552 -5.145 1.00 0.00 C ATOM 157 CD PRO A 13 4.018 0.477 -4.179 1.00 0.00 C ATOM 0 HA PRO A 13 6.027 -1.260 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.267 1.470 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.913 0.547 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.019 2.352 -4.617 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.663 2.010 -5.673 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.032 0.846 -3.154 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.990 0.192 -4.401 1.00 0.00 H new ATOM 165 N TYR A 14 7.547 -0.309 -3.460 1.00 0.00 N ATOM 166 CA TYR A 14 8.855 -0.161 -2.793 1.00 0.00 C ATOM 167 C TYR A 14 9.229 -1.320 -1.852 1.00 0.00 C ATOM 168 O TYR A 14 10.425 -1.580 -1.675 1.00 0.00 O ATOM 169 CB TYR A 14 8.876 1.152 -2.002 1.00 0.00 C ATOM 170 CG TYR A 14 8.839 2.410 -2.847 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.609 2.888 -3.331 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.031 3.100 -3.144 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.572 4.032 -4.155 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.995 4.263 -3.937 1.00 0.00 C ATOM 175 CZ TYR A 14 8.766 4.723 -4.457 1.00 0.00 C ATOM 176 OH TYR A 14 8.743 5.823 -5.259 1.00 0.00 O ATOM 0 H TYR A 14 6.780 -0.454 -2.804 1.00 0.00 H new ATOM 0 HA TYR A 14 9.598 -0.165 -3.590 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.023 1.163 -1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.775 1.173 -1.385 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.692 2.379 -3.072 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.974 2.736 -2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.631 4.379 -4.555 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.907 4.802 -4.147 1.00 0.00 H new ATOM 0 HH TYR A 14 9.653 6.173 -5.360 1.00 0.00 H new ATOM 186 N CYS A 15 8.251 -2.011 -1.249 1.00 0.00 N ATOM 187 CA CYS A 15 8.479 -3.121 -0.310 1.00 0.00 C ATOM 188 C CYS A 15 7.559 -4.339 -0.553 1.00 0.00 C ATOM 189 O CYS A 15 6.788 -4.396 -1.514 1.00 0.00 O ATOM 190 CB CYS A 15 8.451 -2.590 1.138 1.00 0.00 C ATOM 191 SG CYS A 15 6.774 -2.210 1.724 1.00 0.00 S ATOM 0 H CYS A 15 7.262 -1.812 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 15 9.475 -3.523 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.902 -3.330 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.064 -1.691 1.201 1.00 0.00 H new ATOM 196 N ASP A 16 7.679 -5.355 0.303 1.00 0.00 N ATOM 197 CA ASP A 16 6.928 -6.614 0.226 1.00 0.00 C ATOM 198 C ASP A 16 5.503 -6.546 0.820 1.00 0.00 C ATOM 199 O ASP A 16 4.785 -7.545 0.795 1.00 0.00 O ATOM 200 CB ASP A 16 7.762 -7.739 0.862 1.00 0.00 C ATOM 201 CG ASP A 16 7.936 -7.566 2.382 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.764 -6.721 2.800 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.268 -8.285 3.163 1.00 0.00 O ATOM 0 H ASP A 16 8.321 -5.326 1.095 1.00 0.00 H new ATOM 0 HA ASP A 16 6.764 -6.826 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.283 -8.698 0.662 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.744 -7.769 0.390 1.00 0.00 H new ATOM 208 N PHE A 17 5.079 -5.394 1.353 1.00 0.00 N ATOM 209 CA PHE A 17 3.792 -5.231 2.043 1.00 0.00 C ATOM 210 C PHE A 17 2.576 -5.183 1.090 1.00 0.00 C ATOM 211 O PHE A 17 2.670 -4.713 -0.050 1.00 0.00 O ATOM 212 CB PHE A 17 3.872 -3.990 2.944 1.00 0.00 C ATOM 213 CG PHE A 17 2.730 -3.849 3.933 1.00 0.00 C ATOM 214 CD1 PHE A 17 2.662 -4.697 5.056 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.742 -2.866 3.740 1.00 0.00 C ATOM 216 CE1 PHE A 17 1.607 -4.564 5.978 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.691 -2.731 4.664 1.00 0.00 C ATOM 218 CZ PHE A 17 0.622 -3.581 5.782 1.00 0.00 C ATOM 0 H PHE A 17 5.628 -4.535 1.317 1.00 0.00 H new ATOM 0 HA PHE A 17 3.620 -6.119 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.811 -4.019 3.496 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.900 -3.101 2.313 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.421 -5.450 5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.791 -2.214 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.554 -5.217 6.836 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.064 -1.974 4.515 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.187 -3.478 6.490 1.00 0.00 H new ATOM 228 N TYR A 18 1.420 -5.651 1.579 1.00 0.00 N ATOM 229 CA TYR A 18 0.162 -5.771 0.824 1.00 0.00 C ATOM 230 C TYR A 18 -0.951 -4.821 1.283 1.00 0.00 C ATOM 231 O TYR A 18 -1.057 -4.482 2.463 1.00 0.00 O ATOM 232 CB TYR A 18 -0.335 -7.222 0.869 1.00 0.00 C ATOM 233 CG TYR A 18 0.605 -8.163 0.154 1.00 0.00 C ATOM 234 CD1 TYR A 18 0.574 -8.225 -1.249 1.00 0.00 C ATOM 235 CD2 TYR A 18 1.577 -8.882 0.873 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.540 -8.970 -1.942 1.00 0.00 C ATOM 237 CE2 TYR A 18 2.535 -9.644 0.183 1.00 0.00 C ATOM 238 CZ TYR A 18 2.528 -9.686 -1.230 1.00 0.00 C ATOM 239 OH TYR A 18 3.473 -10.407 -1.896 1.00 0.00 O ATOM 0 H TYR A 18 1.330 -5.968 2.544 1.00 0.00 H new ATOM 0 HA TYR A 18 0.399 -5.474 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.443 -7.536 1.907 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.324 -7.281 0.414 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.195 -7.698 -1.795 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.587 -8.848 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 18 1.528 -8.996 -3.022 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.279 -10.200 0.734 1.00 0.00 H new ATOM 0 HH TYR A 18 4.073 -10.835 -1.250 1.00 0.00 H new ATOM 249 N PHE A 19 -1.827 -4.453 0.342 1.00 0.00 N ATOM 250 CA PHE A 19 -3.040 -3.659 0.571 1.00 0.00 C ATOM 251 C PHE A 19 -4.299 -4.323 -0.013 1.00 0.00 C ATOM 252 O PHE A 19 -4.254 -5.033 -1.021 1.00 0.00 O ATOM 253 CB PHE A 19 -2.858 -2.236 0.012 1.00 0.00 C ATOM 254 CG PHE A 19 -2.262 -1.243 0.991 1.00 0.00 C ATOM 255 CD1 PHE A 19 -0.876 -1.223 1.243 1.00 0.00 C ATOM 256 CD2 PHE A 19 -3.100 -0.315 1.640 1.00 0.00 C ATOM 257 CE1 PHE A 19 -0.335 -0.283 2.138 1.00 0.00 C ATOM 258 CE2 PHE A 19 -2.559 0.612 2.545 1.00 0.00 C ATOM 259 CZ PHE A 19 -1.178 0.626 2.798 1.00 0.00 C ATOM 0 H PHE A 19 -1.706 -4.710 -0.638 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.192 -3.601 1.649 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.219 -2.285 -0.869 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.828 -1.863 -0.318 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.228 -1.931 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.161 -0.317 1.441 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.730 -0.260 2.318 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.206 1.316 3.047 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.764 1.335 3.500 1.00 0.00 H new ATOM 269 N MET A 20 -5.433 -4.033 0.630 1.00 0.00 N ATOM 270 CA MET A 20 -6.793 -4.489 0.289 1.00 0.00 C ATOM 271 C MET A 20 -7.842 -3.364 0.481 1.00 0.00 C ATOM 272 O MET A 20 -9.011 -3.621 0.784 1.00 0.00 O ATOM 273 CB MET A 20 -7.123 -5.760 1.101 1.00 0.00 C ATOM 274 CG MET A 20 -6.941 -5.568 2.615 1.00 0.00 C ATOM 275 SD MET A 20 -7.725 -6.832 3.652 1.00 0.00 S ATOM 276 CE MET A 20 -9.421 -6.184 3.661 1.00 0.00 C ATOM 0 H MET A 20 -5.431 -3.435 1.457 1.00 0.00 H new ATOM 0 HA MET A 20 -6.831 -4.744 -0.770 1.00 0.00 H new ATOM 0 HB2 MET A 20 -8.152 -6.057 0.899 1.00 0.00 H new ATOM 0 HB3 MET A 20 -6.484 -6.576 0.764 1.00 0.00 H new ATOM 0 HG2 MET A 20 -5.874 -5.549 2.837 1.00 0.00 H new ATOM 0 HG3 MET A 20 -7.342 -4.593 2.892 1.00 0.00 H new ATOM 0 HE1 MET A 20 -10.057 -6.838 4.257 1.00 0.00 H new ATOM 0 HE2 MET A 20 -9.426 -5.183 4.091 1.00 0.00 H new ATOM 0 HE3 MET A 20 -9.800 -6.142 2.640 1.00 0.00 H new ATOM 286 N LYS A 21 -7.399 -2.105 0.366 1.00 0.00 N ATOM 287 CA LYS A 21 -8.130 -0.867 0.705 1.00 0.00 C ATOM 288 C LYS A 21 -8.054 0.173 -0.426 1.00 0.00 C ATOM 289 O LYS A 21 -7.319 -0.008 -1.399 1.00 0.00 O ATOM 290 CB LYS A 21 -7.558 -0.300 2.022 1.00 0.00 C ATOM 291 CG LYS A 21 -7.943 -1.138 3.254 1.00 0.00 C ATOM 292 CD LYS A 21 -7.262 -0.622 4.530 1.00 0.00 C ATOM 293 CE LYS A 21 -5.792 -1.060 4.591 1.00 0.00 C ATOM 294 NZ LYS A 21 -5.056 -0.347 5.664 1.00 0.00 N ATOM 0 H LYS A 21 -6.463 -1.907 0.012 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.186 -1.104 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.472 -0.250 1.948 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -7.916 0.721 2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.025 -1.116 3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.663 -2.178 3.088 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.322 0.466 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.792 -0.997 5.405 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.738 -2.135 4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.314 -0.868 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.052 -0.616 5.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.144 0.680 5.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.456 -0.604 6.589 1.00 0.00 H new ATOM 308 N ASN A 22 -8.806 1.267 -0.285 1.00 0.00 N ATOM 309 CA ASN A 22 -8.814 2.394 -1.225 1.00 0.00 C ATOM 310 C ASN A 22 -7.419 3.050 -1.362 1.00 0.00 C ATOM 311 O ASN A 22 -6.637 3.094 -0.406 1.00 0.00 O ATOM 312 CB ASN A 22 -9.897 3.396 -0.768 1.00 0.00 C ATOM 313 CG ASN A 22 -10.215 4.482 -1.789 1.00 0.00 C ATOM 314 OD1 ASN A 22 -9.875 4.407 -2.962 1.00 0.00 O ATOM 315 ND2 ASN A 22 -10.894 5.529 -1.377 1.00 0.00 N ATOM 0 H ASN A 22 -9.441 1.398 0.503 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.057 2.035 -2.225 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -10.811 2.847 -0.541 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -9.571 3.869 0.159 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.134 6.272 -2.034 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.181 5.599 -0.401 1.00 0.00 H new ATOM 322 N GLY A 23 -7.116 3.585 -2.548 1.00 0.00 N ATOM 323 CA GLY A 23 -5.788 4.086 -2.929 1.00 0.00 C ATOM 324 C GLY A 23 -5.249 5.236 -2.069 1.00 0.00 C ATOM 325 O GLY A 23 -4.034 5.386 -1.955 1.00 0.00 O ATOM 0 H GLY A 23 -7.806 3.685 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.080 3.259 -2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.827 4.418 -3.967 1.00 0.00 H new ATOM 329 N SER A 24 -6.115 6.006 -1.404 1.00 0.00 N ATOM 330 CA SER A 24 -5.719 7.109 -0.511 1.00 0.00 C ATOM 331 C SER A 24 -4.908 6.644 0.710 1.00 0.00 C ATOM 332 O SER A 24 -4.013 7.358 1.161 1.00 0.00 O ATOM 333 CB SER A 24 -6.965 7.859 -0.024 1.00 0.00 C ATOM 334 OG SER A 24 -7.755 8.293 -1.123 1.00 0.00 O ATOM 0 H SER A 24 -7.125 5.883 -1.469 1.00 0.00 H new ATOM 0 HA SER A 24 -5.075 7.763 -1.099 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.557 7.210 0.621 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.666 8.718 0.577 1.00 0.00 H new ATOM 0 HG SER A 24 -8.545 8.767 -0.791 1.00 0.00 H new ATOM 340 N ASP A 25 -5.176 5.440 1.230 1.00 0.00 N ATOM 341 CA ASP A 25 -4.447 4.871 2.376 1.00 0.00 C ATOM 342 C ASP A 25 -3.109 4.234 1.949 1.00 0.00 C ATOM 343 O ASP A 25 -2.103 4.343 2.654 1.00 0.00 O ATOM 344 CB ASP A 25 -5.365 3.872 3.099 1.00 0.00 C ATOM 345 CG ASP A 25 -4.853 3.493 4.499 1.00 0.00 C ATOM 346 OD1 ASP A 25 -4.547 4.403 5.307 1.00 0.00 O ATOM 347 OD2 ASP A 25 -4.811 2.280 4.816 1.00 0.00 O ATOM 0 H ASP A 25 -5.907 4.828 0.868 1.00 0.00 H new ATOM 0 HA ASP A 25 -4.181 5.671 3.067 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.363 4.301 3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.458 2.969 2.495 1.00 0.00 H new ATOM 352 N LEU A 26 -3.068 3.654 0.743 1.00 0.00 N ATOM 353 CA LEU A 26 -1.844 3.187 0.084 1.00 0.00 C ATOM 354 C LEU A 26 -0.905 4.351 -0.275 1.00 0.00 C ATOM 355 O LEU A 26 0.308 4.252 -0.092 1.00 0.00 O ATOM 356 CB LEU A 26 -2.251 2.376 -1.161 1.00 0.00 C ATOM 357 CG LEU A 26 -1.094 1.999 -2.103 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.037 1.131 -1.421 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.658 1.254 -3.311 1.00 0.00 C ATOM 0 H LEU A 26 -3.907 3.493 0.185 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.280 2.553 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.745 1.461 -0.834 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.986 2.951 -1.725 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.604 2.924 -2.408 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.755 0.896 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.385 1.671 -0.573 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.496 0.207 -1.070 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.844 0.983 -3.984 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.168 0.351 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.365 1.896 -3.837 1.00 0.00 H new ATOM 371 N GLN A 27 -1.445 5.477 -0.748 1.00 0.00 N ATOM 372 CA GLN A 27 -0.661 6.641 -1.148 1.00 0.00 C ATOM 373 C GLN A 27 0.156 7.219 0.021 1.00 0.00 C ATOM 374 O GLN A 27 1.283 7.664 -0.203 1.00 0.00 O ATOM 375 CB GLN A 27 -1.620 7.666 -1.776 1.00 0.00 C ATOM 376 CG GLN A 27 -0.943 8.943 -2.280 1.00 0.00 C ATOM 377 CD GLN A 27 0.096 8.693 -3.375 1.00 0.00 C ATOM 378 OE1 GLN A 27 -0.194 8.717 -4.564 1.00 0.00 O ATOM 379 NE2 GLN A 27 1.336 8.427 -3.022 1.00 0.00 N ATOM 0 H GLN A 27 -2.450 5.604 -0.864 1.00 0.00 H new ATOM 0 HA GLN A 27 0.085 6.352 -1.888 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.142 7.194 -2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.375 7.937 -1.039 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.705 9.622 -2.662 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.461 9.444 -1.441 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.591 8.404 -2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.041 8.244 -3.736 1.00 0.00 H new ATOM 388 N ARG A 28 -0.344 7.135 1.263 1.00 0.00 N ATOM 389 CA ARG A 28 0.399 7.504 2.482 1.00 0.00 C ATOM 390 C ARG A 28 1.561 6.547 2.775 1.00 0.00 C ATOM 391 O ARG A 28 2.658 7.004 3.091 1.00 0.00 O ATOM 392 CB ARG A 28 -0.595 7.595 3.655 1.00 0.00 C ATOM 393 CG ARG A 28 0.051 8.158 4.930 1.00 0.00 C ATOM 394 CD ARG A 28 -0.996 8.308 6.041 1.00 0.00 C ATOM 395 NE ARG A 28 -0.392 8.813 7.291 1.00 0.00 N ATOM 396 CZ ARG A 28 -0.187 10.072 7.635 1.00 0.00 C ATOM 397 NH1 ARG A 28 -0.512 11.072 6.862 1.00 0.00 N ATOM 398 NH2 ARG A 28 0.358 10.359 8.783 1.00 0.00 N ATOM 0 H ARG A 28 -1.290 6.804 1.454 1.00 0.00 H new ATOM 0 HA ARG A 28 0.866 8.477 2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.435 8.227 3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.999 6.604 3.863 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.851 7.496 5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 28 0.506 9.126 4.718 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.780 8.990 5.713 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.470 7.344 6.228 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.099 8.108 7.967 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.942 10.896 5.954 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.336 12.030 7.166 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.628 9.610 9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.514 11.333 9.044 1.00 0.00 H new ATOM 412 N HIS A 29 1.359 5.238 2.610 1.00 0.00 N ATOM 413 CA HIS A 29 2.419 4.225 2.736 1.00 0.00 C ATOM 414 C HIS A 29 3.512 4.394 1.660 1.00 0.00 C ATOM 415 O HIS A 29 4.696 4.197 1.935 1.00 0.00 O ATOM 416 CB HIS A 29 1.779 2.828 2.688 1.00 0.00 C ATOM 417 CG HIS A 29 2.771 1.690 2.743 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.207 1.041 3.876 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.394 1.101 1.678 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.082 0.091 3.509 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.262 0.099 2.167 1.00 0.00 N ATOM 0 H HIS A 29 0.446 4.843 2.383 1.00 0.00 H new ATOM 0 HA HIS A 29 2.923 4.355 3.694 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.084 2.730 3.522 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.193 2.740 1.773 1.00 0.00 H new ATOM 0 HD1 HIS A 29 2.915 1.247 4.831 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.248 1.358 0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.575 -0.587 4.191 1.00 0.00 H new ATOM 429 N ILE A 30 3.144 4.814 0.448 1.00 0.00 N ATOM 430 CA ILE A 30 4.095 5.112 -0.633 1.00 0.00 C ATOM 431 C ILE A 30 4.861 6.412 -0.369 1.00 0.00 C ATOM 432 O ILE A 30 6.091 6.427 -0.427 1.00 0.00 O ATOM 433 CB ILE A 30 3.357 5.138 -1.983 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.922 3.706 -2.354 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.258 5.743 -3.069 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.986 3.678 -3.560 1.00 0.00 C ATOM 0 H ILE A 30 2.170 4.959 0.184 1.00 0.00 H new ATOM 0 HA ILE A 30 4.843 4.320 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 30 2.468 5.763 -1.903 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.805 3.105 -2.569 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.424 3.247 -1.500 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.724 5.756 -4.019 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.529 6.762 -2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.162 5.142 -3.169 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.708 2.647 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.089 4.256 -3.338 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.492 4.111 -4.423 1.00 0.00 H new ATOM 448 N TRP A 31 4.152 7.486 -0.019 1.00 0.00 N ATOM 449 CA TRP A 31 4.759 8.760 0.398 1.00 0.00 C ATOM 450 C TRP A 31 5.769 8.593 1.549 1.00 0.00 C ATOM 451 O TRP A 31 6.744 9.342 1.632 1.00 0.00 O ATOM 452 CB TRP A 31 3.651 9.744 0.802 1.00 0.00 C ATOM 453 CG TRP A 31 2.948 10.460 -0.311 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.455 10.711 -1.540 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.619 11.071 -0.302 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.541 11.417 -2.287 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.387 11.672 -1.577 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.584 11.185 0.654 1.00 0.00 C ATOM 459 CZ2 TRP A 31 0.194 12.338 -1.892 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.620 11.851 0.349 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.818 12.425 -0.920 1.00 0.00 C ATOM 0 H TRP A 31 3.132 7.501 -0.015 1.00 0.00 H new ATOM 0 HA TRP A 31 5.318 9.150 -0.452 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.905 9.198 1.380 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.085 10.491 1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.432 10.403 -1.883 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.698 11.716 -3.250 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.718 10.754 1.635 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.054 12.778 -2.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.397 11.921 1.096 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.745 12.931 -1.147 1.00 0.00 H new ATOM 472 N ALA A 32 5.590 7.579 2.397 1.00 0.00 N ATOM 473 CA ALA A 32 6.531 7.246 3.468 1.00 0.00 C ATOM 474 C ALA A 32 7.856 6.657 2.935 1.00 0.00 C ATOM 475 O ALA A 32 8.925 7.006 3.437 1.00 0.00 O ATOM 476 CB ALA A 32 5.837 6.292 4.447 1.00 0.00 C ATOM 0 H ALA A 32 4.780 6.960 2.359 1.00 0.00 H new ATOM 0 HA ALA A 32 6.812 8.163 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.525 6.033 5.252 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.955 6.778 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.537 5.386 3.921 1.00 0.00 H new ATOM 482 N HIS A 33 7.812 5.829 1.882 1.00 0.00 N ATOM 483 CA HIS A 33 9.011 5.352 1.175 1.00 0.00 C ATOM 484 C HIS A 33 9.703 6.473 0.378 1.00 0.00 C ATOM 485 O HIS A 33 10.933 6.520 0.314 1.00 0.00 O ATOM 486 CB HIS A 33 8.645 4.193 0.238 1.00 0.00 C ATOM 487 CG HIS A 33 8.187 2.939 0.938 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.955 2.132 1.741 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.978 2.319 0.779 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.237 1.045 2.062 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.018 1.090 1.473 1.00 0.00 N ATOM 0 H HIS A 33 6.940 5.469 1.494 1.00 0.00 H new ATOM 0 HA HIS A 33 9.716 5.005 1.931 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.856 4.525 -0.437 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.512 3.953 -0.378 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.910 2.326 2.042 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.138 2.703 0.219 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.583 0.246 2.701 1.00 0.00 H new ATOM 499 N GLU A 34 8.934 7.417 -0.174 1.00 0.00 N ATOM 500 CA GLU A 34 9.450 8.647 -0.799 1.00 0.00 C ATOM 501 C GLU A 34 9.995 9.687 0.213 1.00 0.00 C ATOM 502 O GLU A 34 10.561 10.706 -0.192 1.00 0.00 O ATOM 503 CB GLU A 34 8.376 9.277 -1.702 1.00 0.00 C ATOM 504 CG GLU A 34 8.027 8.396 -2.909 1.00 0.00 C ATOM 505 CD GLU A 34 7.125 9.161 -3.896 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.888 9.197 -3.693 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.650 9.742 -4.879 1.00 0.00 O ATOM 0 H GLU A 34 7.917 7.350 -0.201 1.00 0.00 H new ATOM 0 HA GLU A 34 10.307 8.345 -1.401 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.475 9.457 -1.116 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.727 10.247 -2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.941 8.081 -3.412 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.521 7.491 -2.572 1.00 0.00 H new ATOM 514 N GLY A 35 9.867 9.439 1.524 1.00 0.00 N ATOM 515 CA GLY A 35 10.426 10.281 2.591 1.00 0.00 C ATOM 516 C GLY A 35 9.674 11.597 2.843 1.00 0.00 C ATOM 517 O GLY A 35 10.267 12.554 3.347 1.00 0.00 O ATOM 0 H GLY A 35 9.360 8.629 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.441 9.706 3.517 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.462 10.514 2.344 1.00 0.00 H new ATOM 521 N VAL A 36 8.388 11.670 2.481 1.00 0.00 N ATOM 522 CA VAL A 36 7.529 12.856 2.663 1.00 0.00 C ATOM 523 C VAL A 36 7.275 13.133 4.155 1.00 0.00 C ATOM 524 O VAL A 36 7.085 12.200 4.943 1.00 0.00 O ATOM 525 CB VAL A 36 6.200 12.682 1.896 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.266 13.893 2.023 1.00 0.00 C ATOM 527 CG2 VAL A 36 6.445 12.463 0.394 1.00 0.00 C ATOM 0 H VAL A 36 7.900 10.889 2.042 1.00 0.00 H new ATOM 0 HA VAL A 36 8.050 13.721 2.252 1.00 0.00 H new ATOM 0 HB VAL A 36 5.728 11.811 2.352 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.350 13.707 1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.021 14.055 3.073 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.762 14.778 1.625 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.490 12.344 -0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.972 13.324 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.047 11.566 0.251 1.00 0.00 H new ATOM 537 N LYS A 37 7.254 14.419 4.537 1.00 0.00 N ATOM 538 CA LYS A 37 7.034 14.918 5.911 1.00 0.00 C ATOM 539 C LYS A 37 5.842 15.881 5.983 1.00 0.00 C ATOM 540 O LYS A 37 5.777 16.826 5.163 1.00 0.00 O ATOM 541 CB LYS A 37 8.317 15.576 6.451 1.00 0.00 C ATOM 542 CG LYS A 37 9.491 14.593 6.585 1.00 0.00 C ATOM 543 CD LYS A 37 10.725 15.290 7.174 1.00 0.00 C ATOM 544 CE LYS A 37 11.896 14.303 7.266 1.00 0.00 C ATOM 545 NZ LYS A 37 13.112 14.948 7.826 1.00 0.00 N ATOM 546 OXT LYS A 37 4.975 15.684 6.865 1.00 0.00 O ATOM 0 H LYS A 37 7.396 15.177 3.869 1.00 0.00 H new ATOM 0 HA LYS A 37 6.790 14.065 6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.607 16.390 5.787 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.109 16.018 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.201 13.758 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.735 14.177 5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.004 16.140 6.551 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.492 15.683 8.164 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.611 13.457 7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.117 13.907 6.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.883 14.252 7.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.398 15.740 7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.907 15.304 8.781 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.814 -0.355 1.142 1.00 0.00 ZN