USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 313 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 17 LYS NZ :NH3+ -151:sc= 0.146 (180deg=0) USER MOD Set 1.2: A 32 GLN : amide:sc= -0.766 K(o=-0.62,f=-8.3!) 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -135:sc= 0.0628 (180deg=0) USER MOD Single : A 22 TYR OH : rot 40:sc= -0.667 USER MOD Single : A 23 ASN : amide:sc= -0.379 K(o=-0.38,f=-1.2) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0353 K(o=-0.035,f=-0.59) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= -0.0451 (180deg=-0.0451) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.875 -18.926 2.805 1.00 0.00 N ATOM 2 CA GLY A 1 11.680 -18.813 4.238 1.00 0.00 C ATOM 3 C GLY A 1 10.336 -18.207 4.594 1.00 0.00 C ATOM 4 O GLY A 1 10.270 -17.171 5.255 1.00 0.00 O ATOM 0 H1 GLY A 1 12.807 -19.345 2.614 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.133 -19.532 2.400 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.825 -17.982 2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.761 -19.801 4.692 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.475 -18.201 4.663 1.00 0.00 H new ATOM 8 N SER A 2 9.262 -18.854 4.153 1.00 0.00 N ATOM 9 CA SER A 2 7.914 -18.370 4.424 1.00 0.00 C ATOM 10 C SER A 2 7.171 -19.323 5.356 1.00 0.00 C ATOM 11 O SER A 2 7.455 -20.520 5.392 1.00 0.00 O ATOM 12 CB SER A 2 7.135 -18.207 3.117 1.00 0.00 C ATOM 13 OG SER A 2 7.392 -16.945 2.524 1.00 0.00 O ATOM 0 H SER A 2 9.299 -19.714 3.607 1.00 0.00 H new ATOM 0 HA SER A 2 7.995 -17.400 4.914 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.412 -19.001 2.424 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.067 -18.311 3.311 1.00 0.00 H new ATOM 0 HG SER A 2 6.884 -16.866 1.690 1.00 0.00 H new ATOM 19 N SER A 3 6.219 -18.782 6.108 1.00 0.00 N ATOM 20 CA SER A 3 5.437 -19.582 7.044 1.00 0.00 C ATOM 21 C SER A 3 4.027 -19.818 6.512 1.00 0.00 C ATOM 22 O SER A 3 3.050 -19.749 7.256 1.00 0.00 O ATOM 23 CB SER A 3 5.371 -18.891 8.408 1.00 0.00 C ATOM 24 OG SER A 3 6.501 -19.215 9.199 1.00 0.00 O ATOM 0 H SER A 3 5.970 -17.793 6.088 1.00 0.00 H new ATOM 0 HA SER A 3 5.930 -20.548 7.157 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.317 -17.811 8.270 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.461 -19.191 8.928 1.00 0.00 H new ATOM 0 HG SER A 3 6.436 -18.760 10.064 1.00 0.00 H new ATOM 30 N GLY A 4 3.929 -20.096 5.215 1.00 0.00 N ATOM 31 CA GLY A 4 2.636 -20.338 4.603 1.00 0.00 C ATOM 32 C GLY A 4 1.820 -19.069 4.452 1.00 0.00 C ATOM 33 O GLY A 4 1.956 -18.137 5.245 1.00 0.00 O ATOM 0 H GLY A 4 4.723 -20.158 4.577 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.781 -20.792 3.623 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.080 -21.054 5.207 1.00 0.00 H new ATOM 37 N SER A 5 0.971 -19.032 3.430 1.00 0.00 N ATOM 38 CA SER A 5 0.134 -17.865 3.174 1.00 0.00 C ATOM 39 C SER A 5 -1.166 -17.944 3.969 1.00 0.00 C ATOM 40 O SER A 5 -1.601 -16.961 4.569 1.00 0.00 O ATOM 41 CB SER A 5 -0.174 -17.750 1.680 1.00 0.00 C ATOM 42 OG SER A 5 1.002 -17.483 0.936 1.00 0.00 O ATOM 0 H SER A 5 0.844 -19.796 2.766 1.00 0.00 H new ATOM 0 HA SER A 5 0.681 -16.978 3.494 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.629 -18.675 1.327 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.901 -16.954 1.515 1.00 0.00 H new ATOM 0 HG SER A 5 0.779 -17.416 -0.016 1.00 0.00 H new ATOM 48 N SER A 6 -1.782 -19.122 3.968 1.00 0.00 N ATOM 49 CA SER A 6 -3.035 -19.330 4.685 1.00 0.00 C ATOM 50 C SER A 6 -4.140 -18.447 4.115 1.00 0.00 C ATOM 51 O SER A 6 -4.883 -17.806 4.857 1.00 0.00 O ATOM 52 CB SER A 6 -2.849 -19.037 6.174 1.00 0.00 C ATOM 53 OG SER A 6 -1.739 -19.744 6.699 1.00 0.00 O ATOM 0 H SER A 6 -1.434 -19.947 3.479 1.00 0.00 H new ATOM 0 HA SER A 6 -3.327 -20.373 4.561 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.705 -17.967 6.322 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.752 -19.315 6.718 1.00 0.00 H new ATOM 0 HG SER A 6 -1.641 -19.538 7.652 1.00 0.00 H new ATOM 59 N GLY A 7 -4.243 -18.419 2.789 1.00 0.00 N ATOM 60 CA GLY A 7 -5.259 -17.612 2.140 1.00 0.00 C ATOM 61 C GLY A 7 -4.674 -16.640 1.135 1.00 0.00 C ATOM 62 O GLY A 7 -3.673 -15.977 1.410 1.00 0.00 O ATOM 0 H GLY A 7 -3.640 -18.941 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.971 -18.266 1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.815 -17.057 2.896 1.00 0.00 H new ATOM 66 N THR A 8 -5.298 -16.556 -0.036 1.00 0.00 N ATOM 67 CA THR A 8 -4.831 -15.661 -1.088 1.00 0.00 C ATOM 68 C THR A 8 -4.746 -14.223 -0.588 1.00 0.00 C ATOM 69 O THR A 8 -3.749 -13.537 -0.810 1.00 0.00 O ATOM 70 CB THR A 8 -5.755 -15.710 -2.319 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.026 -17.071 -2.674 1.00 0.00 O ATOM 72 CG2 THR A 8 -5.123 -14.989 -3.499 1.00 0.00 C ATOM 0 H THR A 8 -6.128 -17.097 -0.280 1.00 0.00 H new ATOM 0 HA THR A 8 -3.837 -16.003 -1.376 1.00 0.00 H new ATOM 0 HB THR A 8 -6.689 -15.208 -2.065 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.616 -17.094 -3.457 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.794 -15.037 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.945 -13.946 -3.235 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.176 -15.466 -3.752 1.00 0.00 H new ATOM 80 N GLY A 9 -5.798 -13.773 0.089 1.00 0.00 N ATOM 81 CA GLY A 9 -5.821 -12.419 0.610 1.00 0.00 C ATOM 82 C GLY A 9 -5.935 -11.378 -0.485 1.00 0.00 C ATOM 83 O GLY A 9 -4.926 -10.915 -1.017 1.00 0.00 O ATOM 0 H GLY A 9 -6.635 -14.322 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.660 -12.312 1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.913 -12.239 1.185 1.00 0.00 H new ATOM 87 N GLU A 10 -7.166 -11.011 -0.825 1.00 0.00 N ATOM 88 CA GLU A 10 -7.407 -10.019 -1.867 1.00 0.00 C ATOM 89 C GLU A 10 -7.795 -8.674 -1.259 1.00 0.00 C ATOM 90 O GLU A 10 -8.665 -8.600 -0.391 1.00 0.00 O ATOM 91 CB GLU A 10 -8.508 -10.500 -2.814 1.00 0.00 C ATOM 92 CG GLU A 10 -9.559 -11.364 -2.138 1.00 0.00 C ATOM 93 CD GLU A 10 -10.677 -11.768 -3.079 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.266 -10.871 -3.719 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.964 -12.979 -3.176 1.00 0.00 O ATOM 0 H GLU A 10 -8.012 -11.385 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.483 -9.890 -2.431 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.995 -9.633 -3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.054 -11.065 -3.628 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.085 -12.260 -1.738 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.980 -10.821 -1.292 1.00 0.00 H new ATOM 102 N LYS A 11 -7.143 -7.613 -1.721 1.00 0.00 N ATOM 103 CA LYS A 11 -7.419 -6.270 -1.225 1.00 0.00 C ATOM 104 C LYS A 11 -7.343 -5.247 -2.354 1.00 0.00 C ATOM 105 O LYS A 11 -6.519 -5.350 -3.263 1.00 0.00 O ATOM 106 CB LYS A 11 -6.428 -5.899 -0.119 1.00 0.00 C ATOM 107 CG LYS A 11 -6.180 -7.019 0.876 1.00 0.00 C ATOM 108 CD LYS A 11 -5.663 -6.484 2.201 1.00 0.00 C ATOM 109 CE LYS A 11 -6.037 -7.400 3.356 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.095 -8.547 3.481 1.00 0.00 N ATOM 0 H LYS A 11 -6.419 -7.657 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.430 -6.261 -0.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.480 -5.612 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.803 -5.026 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.105 -7.571 1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.459 -7.723 0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.579 -6.380 2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.072 -5.489 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.041 -6.830 4.285 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.049 -7.776 3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.384 -9.148 4.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.110 -9.106 2.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.133 -8.189 3.647 1.00 0.00 H new ATOM 124 N PRO A 12 -8.221 -4.234 -2.297 1.00 0.00 N ATOM 125 CA PRO A 12 -8.271 -3.172 -3.306 1.00 0.00 C ATOM 126 C PRO A 12 -7.057 -2.252 -3.240 1.00 0.00 C ATOM 127 O PRO A 12 -6.413 -1.986 -4.255 1.00 0.00 O ATOM 128 CB PRO A 12 -9.545 -2.403 -2.948 1.00 0.00 C ATOM 129 CG PRO A 12 -9.745 -2.658 -1.493 1.00 0.00 C ATOM 130 CD PRO A 12 -9.232 -4.049 -1.242 1.00 0.00 C ATOM 0 HA PRO A 12 -8.269 -3.572 -4.320 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.435 -1.338 -3.152 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.396 -2.753 -3.532 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.204 -1.928 -0.891 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.798 -2.576 -1.224 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.797 -4.144 -0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.028 -4.790 -1.314 1.00 0.00 H new ATOM 138 N TYR A 13 -6.751 -1.770 -2.041 1.00 0.00 N ATOM 139 CA TYR A 13 -5.614 -0.877 -1.844 1.00 0.00 C ATOM 140 C TYR A 13 -4.353 -1.668 -1.511 1.00 0.00 C ATOM 141 O TYR A 13 -4.335 -2.468 -0.575 1.00 0.00 O ATOM 142 CB TYR A 13 -5.913 0.123 -0.726 1.00 0.00 C ATOM 143 CG TYR A 13 -7.342 0.617 -0.721 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.976 0.981 -1.902 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.058 0.718 0.465 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.281 1.434 -1.902 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.365 1.168 0.475 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.971 1.525 -0.711 1.00 0.00 C ATOM 149 OH TYR A 13 -11.272 1.974 -0.707 1.00 0.00 O ATOM 0 H TYR A 13 -7.273 -1.982 -1.191 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.445 -0.333 -2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.695 -0.343 0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.243 0.977 -0.825 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.439 0.909 -2.836 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.585 0.440 1.395 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.758 1.715 -2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.908 1.240 1.406 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.614 1.977 0.211 1.00 0.00 H new ATOM 159 N LYS A 14 -3.297 -1.437 -2.284 1.00 0.00 N ATOM 160 CA LYS A 14 -2.028 -2.124 -2.072 1.00 0.00 C ATOM 161 C LYS A 14 -0.868 -1.134 -2.067 1.00 0.00 C ATOM 162 O LYS A 14 -0.858 -0.169 -2.831 1.00 0.00 O ATOM 163 CB LYS A 14 -1.808 -3.178 -3.160 1.00 0.00 C ATOM 164 CG LYS A 14 -2.206 -2.711 -4.549 1.00 0.00 C ATOM 165 CD LYS A 14 -1.941 -3.782 -5.594 1.00 0.00 C ATOM 166 CE LYS A 14 -0.538 -3.663 -6.171 1.00 0.00 C ATOM 167 NZ LYS A 14 -0.281 -4.688 -7.220 1.00 0.00 N ATOM 0 H LYS A 14 -3.295 -0.779 -3.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.067 -2.616 -1.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.756 -3.464 -3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.379 -4.072 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.264 -2.448 -4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.651 -1.808 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.069 -4.768 -5.147 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.674 -3.698 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.403 -2.668 -6.595 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.194 -3.771 -5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.685 -4.574 -7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.385 -5.638 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.963 -4.569 -7.996 1.00 0.00 H new ATOM 181 N CYS A 15 0.110 -1.381 -1.201 1.00 0.00 N ATOM 182 CA CYS A 15 1.276 -0.512 -1.097 1.00 0.00 C ATOM 183 C CYS A 15 2.381 -0.968 -2.045 1.00 0.00 C ATOM 184 O CYS A 15 2.484 -2.151 -2.370 1.00 0.00 O ATOM 185 CB CYS A 15 1.799 -0.496 0.341 1.00 0.00 C ATOM 186 SG CYS A 15 2.625 1.057 0.814 1.00 0.00 S ATOM 0 H CYS A 15 0.118 -2.176 -0.562 1.00 0.00 H new ATOM 0 HA CYS A 15 0.972 0.496 -1.379 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.966 -0.674 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.499 -1.322 0.471 1.00 0.00 H new ATOM 191 N GLU A 16 3.204 -0.022 -2.485 1.00 0.00 N ATOM 192 CA GLU A 16 4.301 -0.327 -3.397 1.00 0.00 C ATOM 193 C GLU A 16 5.649 -0.162 -2.701 1.00 0.00 C ATOM 194 O GLU A 16 6.614 -0.856 -3.020 1.00 0.00 O ATOM 195 CB GLU A 16 4.236 0.579 -4.629 1.00 0.00 C ATOM 196 CG GLU A 16 4.435 2.051 -4.313 1.00 0.00 C ATOM 197 CD GLU A 16 3.791 2.961 -5.341 1.00 0.00 C ATOM 198 OE1 GLU A 16 2.624 2.709 -5.709 1.00 0.00 O ATOM 199 OE2 GLU A 16 4.453 3.926 -5.777 1.00 0.00 O ATOM 0 H GLU A 16 3.132 0.962 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 16 4.199 -1.365 -3.713 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.997 0.263 -5.342 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.269 0.448 -5.115 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.017 2.267 -3.330 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.502 2.266 -4.261 1.00 0.00 H new ATOM 206 N LYS A 17 5.707 0.763 -1.749 1.00 0.00 N ATOM 207 CA LYS A 17 6.935 1.020 -1.006 1.00 0.00 C ATOM 208 C LYS A 17 7.417 -0.241 -0.297 1.00 0.00 C ATOM 209 O LYS A 17 8.614 -0.525 -0.257 1.00 0.00 O ATOM 210 CB LYS A 17 6.712 2.139 0.015 1.00 0.00 C ATOM 211 CG LYS A 17 6.780 3.532 -0.585 1.00 0.00 C ATOM 212 CD LYS A 17 5.443 3.951 -1.174 1.00 0.00 C ATOM 213 CE LYS A 17 5.300 5.465 -1.211 1.00 0.00 C ATOM 214 NZ LYS A 17 4.354 5.906 -2.274 1.00 0.00 N ATOM 0 H LYS A 17 4.918 1.347 -1.474 1.00 0.00 H new ATOM 0 HA LYS A 17 7.701 1.331 -1.716 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.738 2.002 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.460 2.055 0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 17 7.080 4.245 0.182 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.545 3.558 -1.361 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.347 3.551 -2.183 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.634 3.522 -0.583 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.949 5.821 -0.242 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.276 5.918 -1.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.625 6.853 -2.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.387 5.235 -3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.389 5.938 -1.888 1.00 0.00 H new ATOM 228 N CYS A 18 6.476 -0.997 0.261 1.00 0.00 N ATOM 229 CA CYS A 18 6.804 -2.229 0.968 1.00 0.00 C ATOM 230 C CYS A 18 6.240 -3.443 0.236 1.00 0.00 C ATOM 231 O CYS A 18 6.931 -4.442 0.044 1.00 0.00 O ATOM 232 CB CYS A 18 6.259 -2.182 2.397 1.00 0.00 C ATOM 233 SG CYS A 18 4.458 -1.923 2.497 1.00 0.00 S ATOM 0 H CYS A 18 5.480 -0.777 0.237 1.00 0.00 H new ATOM 0 HA CYS A 18 7.890 -2.320 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.510 -3.115 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.761 -1.381 2.940 1.00 0.00 H new ATOM 238 N GLY A 19 4.978 -3.347 -0.171 1.00 0.00 N ATOM 239 CA GLY A 19 4.341 -4.444 -0.878 1.00 0.00 C ATOM 240 C GLY A 19 3.365 -5.207 -0.005 1.00 0.00 C ATOM 241 O GLY A 19 3.422 -6.434 0.078 1.00 0.00 O ATOM 0 H GLY A 19 4.385 -2.530 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.816 -4.054 -1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.106 -5.128 -1.246 1.00 0.00 H new ATOM 245 N LYS A 20 2.465 -4.480 0.649 1.00 0.00 N ATOM 246 CA LYS A 20 1.471 -5.095 1.520 1.00 0.00 C ATOM 247 C LYS A 20 0.059 -4.697 1.102 1.00 0.00 C ATOM 248 O LYS A 20 -0.153 -3.621 0.545 1.00 0.00 O ATOM 249 CB LYS A 20 1.717 -4.688 2.975 1.00 0.00 C ATOM 250 CG LYS A 20 1.267 -5.731 3.983 1.00 0.00 C ATOM 251 CD LYS A 20 -0.187 -5.534 4.378 1.00 0.00 C ATOM 252 CE LYS A 20 -0.448 -6.011 5.799 1.00 0.00 C ATOM 253 NZ LYS A 20 -1.883 -6.344 6.017 1.00 0.00 N ATOM 0 H LYS A 20 2.404 -3.463 0.592 1.00 0.00 H new ATOM 0 HA LYS A 20 1.566 -6.177 1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.781 -4.495 3.115 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.195 -3.752 3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.398 -6.727 3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.897 -5.676 4.871 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.448 -4.479 4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.830 -6.078 3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.164 -6.889 6.006 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.144 -5.237 6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.200 -5.940 6.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.453 -5.948 5.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.000 -7.377 6.039 1.00 0.00 H new ATOM 267 N GLY A 21 -0.903 -5.572 1.376 1.00 0.00 N ATOM 268 CA GLY A 21 -2.283 -5.292 1.022 1.00 0.00 C ATOM 269 C GLY A 21 -3.044 -4.617 2.146 1.00 0.00 C ATOM 270 O GLY A 21 -2.710 -4.783 3.319 1.00 0.00 O ATOM 0 H GLY A 21 -0.752 -6.470 1.837 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.306 -4.655 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.783 -6.223 0.757 1.00 0.00 H new ATOM 274 N TYR A 22 -4.070 -3.853 1.787 1.00 0.00 N ATOM 275 CA TYR A 22 -4.878 -3.147 2.774 1.00 0.00 C ATOM 276 C TYR A 22 -6.333 -3.056 2.322 1.00 0.00 C ATOM 277 O TYR A 22 -6.617 -2.856 1.142 1.00 0.00 O ATOM 278 CB TYR A 22 -4.319 -1.744 3.013 1.00 0.00 C ATOM 279 CG TYR A 22 -2.871 -1.735 3.447 1.00 0.00 C ATOM 280 CD1 TYR A 22 -1.850 -1.981 2.537 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.522 -1.480 4.768 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.526 -1.975 2.929 1.00 0.00 C ATOM 283 CE2 TYR A 22 -1.200 -1.471 5.169 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.206 -1.719 4.246 1.00 0.00 C ATOM 285 OH TYR A 22 1.112 -1.711 4.641 1.00 0.00 O ATOM 0 H TYR A 22 -4.361 -3.707 0.820 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.840 -3.710 3.707 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.419 -1.161 2.097 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.921 -1.247 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.096 -2.180 1.505 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.298 -1.285 5.494 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.255 -2.170 2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.946 -1.271 6.200 1.00 0.00 H new ATOM 0 HH TYR A 22 1.658 -1.279 3.951 1.00 0.00 H new ATOM 295 N ASN A 23 -7.251 -3.206 3.272 1.00 0.00 N ATOM 296 CA ASN A 23 -8.677 -3.141 2.973 1.00 0.00 C ATOM 297 C ASN A 23 -9.214 -1.729 3.187 1.00 0.00 C ATOM 298 O ASN A 23 -10.072 -1.261 2.439 1.00 0.00 O ATOM 299 CB ASN A 23 -9.448 -4.130 3.850 1.00 0.00 C ATOM 300 CG ASN A 23 -9.559 -5.502 3.214 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.965 -6.469 3.691 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.322 -5.592 2.131 1.00 0.00 N ATOM 0 H ASN A 23 -7.033 -3.373 4.254 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.816 -3.409 1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.951 -4.219 4.816 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.447 -3.739 4.041 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.434 -6.489 1.659 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.796 -4.764 1.771 1.00 0.00 H new ATOM 309 N SER A 24 -8.702 -1.056 4.212 1.00 0.00 N ATOM 310 CA SER A 24 -9.132 0.302 4.527 1.00 0.00 C ATOM 311 C SER A 24 -8.332 1.324 3.725 1.00 0.00 C ATOM 312 O SER A 24 -7.147 1.128 3.453 1.00 0.00 O ATOM 313 CB SER A 24 -8.975 0.575 6.024 1.00 0.00 C ATOM 314 OG SER A 24 -9.896 -0.191 6.781 1.00 0.00 O ATOM 0 H SER A 24 -7.989 -1.429 4.839 1.00 0.00 H new ATOM 0 HA SER A 24 -10.184 0.396 4.257 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.958 0.338 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.130 1.636 6.222 1.00 0.00 H new ATOM 0 HG SER A 24 -9.774 -0.000 7.734 1.00 0.00 H new ATOM 320 N LYS A 25 -8.988 2.417 3.350 1.00 0.00 N ATOM 321 CA LYS A 25 -8.340 3.473 2.581 1.00 0.00 C ATOM 322 C LYS A 25 -7.547 4.403 3.493 1.00 0.00 C ATOM 323 O LYS A 25 -6.347 4.602 3.302 1.00 0.00 O ATOM 324 CB LYS A 25 -9.383 4.275 1.799 1.00 0.00 C ATOM 325 CG LYS A 25 -8.832 4.927 0.542 1.00 0.00 C ATOM 326 CD LYS A 25 -8.025 6.173 0.868 1.00 0.00 C ATOM 327 CE LYS A 25 -8.088 7.189 -0.262 1.00 0.00 C ATOM 328 NZ LYS A 25 -7.321 6.738 -1.457 1.00 0.00 N ATOM 0 H LYS A 25 -9.969 2.595 3.566 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.649 3.006 1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.206 3.615 1.525 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.796 5.047 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.203 4.215 0.007 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.654 5.189 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.404 6.624 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.987 5.897 1.053 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.128 7.358 -0.541 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.692 8.143 0.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.389 7.458 -2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.323 6.601 -1.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.715 5.840 -1.804 1.00 0.00 H new ATOM 342 N PHE A 26 -8.224 4.968 4.487 1.00 0.00 N ATOM 343 CA PHE A 26 -7.582 5.876 5.430 1.00 0.00 C ATOM 344 C PHE A 26 -6.425 5.187 6.147 1.00 0.00 C ATOM 345 O PHE A 26 -5.377 5.789 6.378 1.00 0.00 O ATOM 346 CB PHE A 26 -8.600 6.387 6.453 1.00 0.00 C ATOM 347 CG PHE A 26 -8.182 7.661 7.129 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.333 7.634 8.224 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.640 8.886 6.671 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.946 8.804 8.848 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.256 10.060 7.292 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.410 10.019 8.382 1.00 0.00 C ATOM 0 H PHE A 26 -9.217 4.813 4.660 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.186 6.722 4.869 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.556 6.546 5.954 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.760 5.619 7.210 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.970 6.687 8.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.304 8.924 5.820 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.282 8.769 9.699 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.618 11.009 6.924 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.111 10.935 8.870 1.00 0.00 H new ATOM 362 N ASN A 27 -6.625 3.921 6.499 1.00 0.00 N ATOM 363 CA ASN A 27 -5.599 3.149 7.191 1.00 0.00 C ATOM 364 C ASN A 27 -4.303 3.121 6.387 1.00 0.00 C ATOM 365 O ASN A 27 -3.211 3.236 6.944 1.00 0.00 O ATOM 366 CB ASN A 27 -6.088 1.721 7.441 1.00 0.00 C ATOM 367 CG ASN A 27 -5.137 0.929 8.317 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.068 0.510 7.872 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.522 0.720 9.571 1.00 0.00 N ATOM 0 H ASN A 27 -7.488 3.408 6.317 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.401 3.631 8.148 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.070 1.754 7.913 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.210 1.209 6.486 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.923 0.194 10.207 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.416 1.086 9.898 1.00 0.00 H new ATOM 376 N LEU A 28 -4.432 2.969 5.073 1.00 0.00 N ATOM 377 CA LEU A 28 -3.272 2.927 4.190 1.00 0.00 C ATOM 378 C LEU A 28 -2.524 4.257 4.210 1.00 0.00 C ATOM 379 O LEU A 28 -1.351 4.315 4.578 1.00 0.00 O ATOM 380 CB LEU A 28 -3.705 2.593 2.762 1.00 0.00 C ATOM 381 CG LEU A 28 -2.609 2.655 1.697 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.881 1.324 1.602 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.199 3.040 0.347 1.00 0.00 C ATOM 0 H LEU A 28 -5.328 2.873 4.596 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.600 2.148 4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.131 1.590 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.502 3.279 2.475 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.889 3.419 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.105 1.387 0.839 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.426 1.089 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.589 0.540 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.405 3.079 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.940 2.299 0.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.674 4.018 0.423 1.00 0.00 H new ATOM 395 N ASP A 29 -3.212 5.322 3.813 1.00 0.00 N ATOM 396 CA ASP A 29 -2.614 6.652 3.788 1.00 0.00 C ATOM 397 C ASP A 29 -1.686 6.853 4.981 1.00 0.00 C ATOM 398 O ASP A 29 -0.526 7.231 4.820 1.00 0.00 O ATOM 399 CB ASP A 29 -3.705 7.724 3.788 1.00 0.00 C ATOM 400 CG ASP A 29 -3.245 9.017 4.432 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.379 9.146 5.667 1.00 0.00 O ATOM 402 OD2 ASP A 29 -2.751 9.901 3.701 1.00 0.00 O ATOM 0 H ASP A 29 -4.184 5.290 3.504 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.026 6.742 2.875 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.015 7.923 2.762 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.580 7.348 4.319 1.00 0.00 H new ATOM 407 N MET A 30 -2.205 6.599 6.178 1.00 0.00 N ATOM 408 CA MET A 30 -1.422 6.752 7.399 1.00 0.00 C ATOM 409 C MET A 30 -0.159 5.898 7.345 1.00 0.00 C ATOM 410 O MET A 30 0.913 6.330 7.769 1.00 0.00 O ATOM 411 CB MET A 30 -2.260 6.368 8.619 1.00 0.00 C ATOM 412 CG MET A 30 -3.467 7.266 8.834 1.00 0.00 C ATOM 413 SD MET A 30 -3.930 7.404 10.571 1.00 0.00 S ATOM 414 CE MET A 30 -3.541 9.123 10.890 1.00 0.00 C ATOM 0 H MET A 30 -3.164 6.286 6.329 1.00 0.00 H new ATOM 0 HA MET A 30 -1.128 7.798 7.484 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.599 5.338 8.507 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.630 6.401 9.508 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.251 8.259 8.440 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.312 6.875 8.267 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.774 9.362 11.928 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.481 9.296 10.707 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.132 9.758 10.230 1.00 0.00 H new ATOM 424 N HIS A 31 -0.293 4.683 6.822 1.00 0.00 N ATOM 425 CA HIS A 31 0.838 3.768 6.713 1.00 0.00 C ATOM 426 C HIS A 31 1.895 4.322 5.763 1.00 0.00 C ATOM 427 O HIS A 31 3.093 4.219 6.026 1.00 0.00 O ATOM 428 CB HIS A 31 0.367 2.397 6.227 1.00 0.00 C ATOM 429 CG HIS A 31 1.469 1.547 5.674 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.532 1.104 6.432 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.668 1.057 4.428 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.338 0.380 5.677 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.836 0.336 4.456 1.00 0.00 N ATOM 0 H HIS A 31 -1.173 4.309 6.467 1.00 0.00 H new ATOM 0 HA HIS A 31 1.284 3.661 7.702 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.107 1.870 7.055 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.395 2.535 5.460 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.674 1.304 7.422 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.027 1.206 3.571 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.252 -0.095 6.002 1.00 0.00 H new ATOM 441 N GLN A 32 1.443 4.909 4.660 1.00 0.00 N ATOM 442 CA GLN A 32 2.351 5.478 3.671 1.00 0.00 C ATOM 443 C GLN A 32 3.381 6.385 4.336 1.00 0.00 C ATOM 444 O GLN A 32 4.579 6.284 4.067 1.00 0.00 O ATOM 445 CB GLN A 32 1.566 6.263 2.618 1.00 0.00 C ATOM 446 CG GLN A 32 0.815 5.379 1.636 1.00 0.00 C ATOM 447 CD GLN A 32 1.671 4.958 0.457 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.688 5.585 0.158 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.263 3.891 -0.220 1.00 0.00 N ATOM 0 H GLN A 32 0.454 5.003 4.429 1.00 0.00 H new ATOM 0 HA GLN A 32 2.877 4.657 3.184 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.855 6.919 3.121 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.254 6.903 2.066 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.455 4.490 2.155 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.063 5.912 1.271 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.414 3.402 0.063 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.799 3.561 -1.023 1.00 0.00 H new ATOM 458 N LYS A 33 2.908 7.272 5.204 1.00 0.00 N ATOM 459 CA LYS A 33 3.787 8.198 5.909 1.00 0.00 C ATOM 460 C LYS A 33 5.019 7.477 6.445 1.00 0.00 C ATOM 461 O LYS A 33 6.136 7.988 6.361 1.00 0.00 O ATOM 462 CB LYS A 33 3.035 8.871 7.060 1.00 0.00 C ATOM 463 CG LYS A 33 2.095 9.976 6.609 1.00 0.00 C ATOM 464 CD LYS A 33 1.557 10.766 7.790 1.00 0.00 C ATOM 465 CE LYS A 33 0.325 10.104 8.389 1.00 0.00 C ATOM 466 NZ LYS A 33 -0.910 10.440 7.629 1.00 0.00 N ATOM 0 H LYS A 33 1.920 7.370 5.437 1.00 0.00 H new ATOM 0 HA LYS A 33 4.113 8.960 5.202 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.463 8.116 7.599 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.758 9.285 7.763 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.620 10.647 5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.265 9.544 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.331 10.855 8.553 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.308 11.778 7.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.462 9.023 8.399 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.211 10.420 9.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.727 9.970 8.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.056 11.470 7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.812 10.115 6.646 1.00 0.00 H new ATOM 480 N VAL A 34 4.809 6.285 6.995 1.00 0.00 N ATOM 481 CA VAL A 34 5.904 5.492 7.543 1.00 0.00 C ATOM 482 C VAL A 34 7.077 5.432 6.572 1.00 0.00 C ATOM 483 O VAL A 34 8.238 5.432 6.984 1.00 0.00 O ATOM 484 CB VAL A 34 5.448 4.058 7.871 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.603 3.248 8.440 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.274 4.080 8.839 1.00 0.00 C ATOM 0 H VAL A 34 3.891 5.847 7.073 1.00 0.00 H new ATOM 0 HA VAL A 34 6.222 5.983 8.463 1.00 0.00 H new ATOM 0 HB VAL A 34 5.119 3.580 6.948 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.262 2.238 8.666 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.411 3.204 7.710 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.965 3.721 9.353 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.965 3.058 9.060 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.573 4.576 9.762 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.442 4.622 8.389 1.00 0.00 H new ATOM 496 N HIS A 35 6.768 5.379 5.280 1.00 0.00 N ATOM 497 CA HIS A 35 7.798 5.319 4.249 1.00 0.00 C ATOM 498 C HIS A 35 8.410 6.696 4.012 1.00 0.00 C ATOM 499 O HIS A 35 9.537 6.967 4.429 1.00 0.00 O ATOM 500 CB HIS A 35 7.212 4.778 2.945 1.00 0.00 C ATOM 501 CG HIS A 35 6.558 3.439 3.093 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.101 2.413 3.837 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.396 2.961 2.588 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.304 1.361 3.782 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.262 1.668 3.031 1.00 0.00 N ATOM 0 H HIS A 35 5.813 5.376 4.922 1.00 0.00 H new ATOM 0 HA HIS A 35 8.583 4.646 4.593 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.481 5.490 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.006 4.705 2.202 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.981 2.459 4.350 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.704 3.497 1.955 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.475 0.412 4.268 1.00 0.00 H new ATOM 513 N THR A 36 7.661 7.565 3.340 1.00 0.00 N ATOM 514 CA THR A 36 8.131 8.912 3.046 1.00 0.00 C ATOM 515 C THR A 36 8.685 9.586 4.295 1.00 0.00 C ATOM 516 O THR A 36 8.134 9.443 5.386 1.00 0.00 O ATOM 517 CB THR A 36 7.003 9.786 2.463 1.00 0.00 C ATOM 518 OG1 THR A 36 7.550 10.990 1.915 1.00 0.00 O ATOM 519 CG2 THR A 36 5.977 10.129 3.532 1.00 0.00 C ATOM 0 H THR A 36 6.726 7.359 2.989 1.00 0.00 H new ATOM 0 HA THR A 36 8.925 8.815 2.306 1.00 0.00 H new ATOM 0 HB THR A 36 6.507 9.221 1.674 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.827 11.539 1.545 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.191 10.746 3.097 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.541 9.211 3.926 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.463 10.676 4.340 1.00 0.00 H new ATOM 527 N GLY A 37 9.780 10.323 4.129 1.00 0.00 N ATOM 528 CA GLY A 37 10.390 11.009 5.253 1.00 0.00 C ATOM 529 C GLY A 37 11.900 10.873 5.264 1.00 0.00 C ATOM 530 O GLY A 37 12.615 11.792 4.864 1.00 0.00 O ATOM 0 H GLY A 37 10.255 10.457 3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.124 12.065 5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.985 10.609 6.182 1.00 0.00 H new ATOM 534 N GLU A 38 12.386 9.725 5.725 1.00 0.00 N ATOM 535 CA GLU A 38 13.821 9.475 5.789 1.00 0.00 C ATOM 536 C GLU A 38 14.379 9.153 4.406 1.00 0.00 C ATOM 537 O GLU A 38 14.271 8.023 3.928 1.00 0.00 O ATOM 538 CB GLU A 38 14.118 8.323 6.751 1.00 0.00 C ATOM 539 CG GLU A 38 15.576 8.241 7.171 1.00 0.00 C ATOM 540 CD GLU A 38 16.085 9.538 7.768 1.00 0.00 C ATOM 541 OE1 GLU A 38 15.595 9.928 8.848 1.00 0.00 O ATOM 542 OE2 GLU A 38 16.975 10.164 7.153 1.00 0.00 O ATOM 0 H GLU A 38 11.808 8.954 6.059 1.00 0.00 H new ATOM 0 HA GLU A 38 14.305 10.380 6.156 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.498 8.435 7.641 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.831 7.383 6.279 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.696 7.439 7.899 1.00 0.00 H new ATOM 0 HG3 GLU A 38 16.185 7.980 6.306 1.00 0.00 H new ATOM 549 N ARG A 39 14.977 10.154 3.767 1.00 0.00 N ATOM 550 CA ARG A 39 15.550 9.979 2.439 1.00 0.00 C ATOM 551 C ARG A 39 16.096 8.565 2.264 1.00 0.00 C ATOM 552 O ARG A 39 17.222 8.255 2.654 1.00 0.00 O ATOM 553 CB ARG A 39 16.665 11.000 2.203 1.00 0.00 C ATOM 554 CG ARG A 39 16.198 12.443 2.294 1.00 0.00 C ATOM 555 CD ARG A 39 15.420 12.857 1.055 1.00 0.00 C ATOM 556 NE ARG A 39 16.265 12.894 -0.135 1.00 0.00 N ATOM 557 CZ ARG A 39 15.796 13.075 -1.365 1.00 0.00 C ATOM 558 NH1 ARG A 39 14.495 13.236 -1.565 1.00 0.00 N ATOM 559 NH2 ARG A 39 16.629 13.096 -2.397 1.00 0.00 N ATOM 0 H ARG A 39 15.077 11.095 4.149 1.00 0.00 H new ATOM 0 HA ARG A 39 14.759 10.138 1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 39 17.457 10.836 2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 39 17.100 10.829 1.218 1.00 0.00 H new ATOM 0 HG2 ARG A 39 15.571 12.569 3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 39 17.060 13.098 2.419 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.597 12.160 0.894 1.00 0.00 H new ATOM 0 HD3 ARG A 39 14.978 13.840 1.216 1.00 0.00 H new ATOM 0 HE ARG A 39 17.271 12.774 -0.016 1.00 0.00 H new ATOM 0 HH11 ARG A 39 13.852 13.221 -0.774 1.00 0.00 H new ATOM 0 HH12 ARG A 39 14.138 13.375 -2.510 1.00 0.00 H new ATOM 0 HH21 ARG A 39 17.630 12.973 -2.247 1.00 0.00 H new ATOM 0 HH22 ARG A 39 16.268 13.235 -3.341 1.00 0.00 H new ATOM 573 N PRO A 40 15.280 7.685 1.665 1.00 0.00 N ATOM 574 CA PRO A 40 15.660 6.289 1.425 1.00 0.00 C ATOM 575 C PRO A 40 16.743 6.158 0.360 1.00 0.00 C ATOM 576 O PRO A 40 16.448 6.050 -0.830 1.00 0.00 O ATOM 577 CB PRO A 40 14.357 5.645 0.944 1.00 0.00 C ATOM 578 CG PRO A 40 13.570 6.769 0.364 1.00 0.00 C ATOM 579 CD PRO A 40 13.924 7.985 1.175 1.00 0.00 C ATOM 0 HA PRO A 40 16.080 5.822 2.316 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.549 4.871 0.201 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.822 5.171 1.767 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.817 6.916 -0.688 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.501 6.564 0.415 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.907 8.891 0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.224 8.138 1.997 1.00 0.00 H new ATOM 587 N SER A 41 17.999 6.168 0.796 1.00 0.00 N ATOM 588 CA SER A 41 19.127 6.053 -0.120 1.00 0.00 C ATOM 589 C SER A 41 19.544 4.595 -0.289 1.00 0.00 C ATOM 590 O SER A 41 20.723 4.259 -0.180 1.00 0.00 O ATOM 591 CB SER A 41 20.311 6.879 0.388 1.00 0.00 C ATOM 592 OG SER A 41 20.185 8.238 0.007 1.00 0.00 O ATOM 0 H SER A 41 18.260 6.255 1.778 1.00 0.00 H new ATOM 0 HA SER A 41 18.815 6.438 -1.091 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.370 6.806 1.474 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.240 6.471 -0.010 1.00 0.00 H new ATOM 0 HG SER A 41 20.953 8.745 0.345 1.00 0.00 H new ATOM 598 N GLY A 42 18.568 3.734 -0.555 1.00 0.00 N ATOM 599 CA GLY A 42 18.852 2.322 -0.734 1.00 0.00 C ATOM 600 C GLY A 42 17.939 1.437 0.091 1.00 0.00 C ATOM 601 O GLY A 42 17.528 1.792 1.196 1.00 0.00 O ATOM 0 H GLY A 42 17.585 3.989 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.747 2.064 -1.788 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.888 2.126 -0.459 1.00 0.00 H new ATOM 605 N PRO A 43 17.606 0.256 -0.450 1.00 0.00 N ATOM 606 CA PRO A 43 16.730 -0.706 0.227 1.00 0.00 C ATOM 607 C PRO A 43 17.396 -1.340 1.443 1.00 0.00 C ATOM 608 O PRO A 43 18.618 -1.483 1.490 1.00 0.00 O ATOM 609 CB PRO A 43 16.466 -1.762 -0.849 1.00 0.00 C ATOM 610 CG PRO A 43 17.641 -1.677 -1.761 1.00 0.00 C ATOM 611 CD PRO A 43 18.059 -0.232 -1.763 1.00 0.00 C ATOM 0 HA PRO A 43 15.826 -0.234 0.612 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.375 -2.757 -0.413 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.536 -1.561 -1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.452 -2.317 -1.414 1.00 0.00 H new ATOM 0 HG3 PRO A 43 17.380 -2.009 -2.766 1.00 0.00 H new ATOM 0 HD2 PRO A 43 19.137 -0.126 -1.881 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.593 0.320 -2.579 1.00 0.00 H new ATOM 619 N SER A 44 16.585 -1.719 2.426 1.00 0.00 N ATOM 620 CA SER A 44 17.096 -2.335 3.645 1.00 0.00 C ATOM 621 C SER A 44 17.519 -3.778 3.388 1.00 0.00 C ATOM 622 O SER A 44 18.596 -4.204 3.805 1.00 0.00 O ATOM 623 CB SER A 44 16.036 -2.291 4.747 1.00 0.00 C ATOM 624 OG SER A 44 16.613 -2.525 6.019 1.00 0.00 O ATOM 0 H SER A 44 15.571 -1.610 2.402 1.00 0.00 H new ATOM 0 HA SER A 44 17.970 -1.770 3.969 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.542 -1.320 4.742 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.269 -3.040 4.549 1.00 0.00 H new ATOM 0 HG SER A 44 15.915 -2.490 6.706 1.00 0.00 H new ATOM 630 N SER A 45 16.663 -4.525 2.698 1.00 0.00 N ATOM 631 CA SER A 45 16.945 -5.922 2.387 1.00 0.00 C ATOM 632 C SER A 45 17.779 -6.038 1.115 1.00 0.00 C ATOM 633 O SER A 45 18.810 -6.708 1.094 1.00 0.00 O ATOM 634 CB SER A 45 15.640 -6.704 2.229 1.00 0.00 C ATOM 635 OG SER A 45 15.844 -8.087 2.462 1.00 0.00 O ATOM 0 H SER A 45 15.768 -4.186 2.344 1.00 0.00 H new ATOM 0 HA SER A 45 17.516 -6.345 3.214 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.895 -6.320 2.926 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.243 -6.556 1.225 1.00 0.00 H new ATOM 0 HG SER A 45 14.995 -8.565 2.357 1.00 0.00 H new ATOM 641 N GLY A 46 17.323 -5.379 0.054 1.00 0.00 N ATOM 642 CA GLY A 46 18.037 -5.421 -1.209 1.00 0.00 C ATOM 643 C GLY A 46 17.155 -5.863 -2.360 1.00 0.00 C ATOM 644 O GLY A 46 16.980 -5.100 -3.308 1.00 0.00 O ATOM 0 H GLY A 46 16.472 -4.817 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.444 -4.433 -1.426 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.883 -6.102 -1.122 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 3.887 0.375 2.680 1.00 0.00 ZN