USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 252 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 Set 1.1: A 30 LYS NZ :NH3+ -161:sc= 0.0298 (180deg=0.0004) USER MOD Set 1.2: A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -3.16! USER MOD Single : A 14 GLN : amide:sc= -1.2 K(o=-1.2,f=-3.9!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -1.65 F(o=-2.2,f=-1.6) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -150:sc= -1.97! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N ASP A 5 -8.016 0.592 -0.115 1.00 0.20 N ATOM 46 CA ASP A 5 -6.965 -0.221 -0.700 1.00 0.25 C ATOM 47 C ASP A 5 -7.235 -0.523 -2.166 1.00 0.23 C ATOM 48 O ASP A 5 -8.271 -1.085 -2.521 1.00 0.26 O ATOM 49 CB ASP A 5 -6.813 -1.527 0.075 1.00 0.32 C ATOM 50 CG ASP A 5 -8.057 -2.391 0.009 1.00 0.40 C ATOM 51 OD1 ASP A 5 -8.937 -2.232 0.881 1.00 1.11 O ATOM 52 OD2 ASP A 5 -8.153 -3.226 -0.916 1.00 1.24 O ATOM 0 HA ASP A 5 -6.039 0.350 -0.639 1.00 0.25 H new ATOM 0 HB2 ASP A 5 -5.966 -2.085 -0.323 1.00 0.32 H new ATOM 0 HB3 ASP A 5 -6.586 -1.303 1.117 1.00 0.32 H new ATOM 57 N TYR A 6 -6.285 -0.150 -3.011 1.00 0.19 N ATOM 58 CA TYR A 6 -6.398 -0.382 -4.445 1.00 0.20 C ATOM 59 C TYR A 6 -6.144 -1.850 -4.792 1.00 0.19 C ATOM 60 O TYR A 6 -6.343 -2.263 -5.934 1.00 0.23 O ATOM 61 CB TYR A 6 -5.414 0.513 -5.203 1.00 0.20 C ATOM 62 CG TYR A 6 -6.081 1.618 -5.990 1.00 0.41 C ATOM 63 CD1 TYR A 6 -6.930 2.524 -5.368 1.00 1.37 C ATOM 64 CD2 TYR A 6 -5.860 1.756 -7.355 1.00 1.24 C ATOM 65 CE1 TYR A 6 -7.541 3.537 -6.083 1.00 1.54 C ATOM 66 CE2 TYR A 6 -6.467 2.766 -8.077 1.00 1.33 C ATOM 67 CZ TYR A 6 -7.306 3.653 -7.437 1.00 0.94 C ATOM 68 OH TYR A 6 -7.913 4.660 -8.152 1.00 1.21 O ATOM 0 H TYR A 6 -5.423 0.317 -2.727 1.00 0.19 H new ATOM 0 HA TYR A 6 -7.416 -0.134 -4.746 1.00 0.20 H new ATOM 0 HB2 TYR A 6 -4.717 0.955 -4.492 1.00 0.20 H new ATOM 0 HB3 TYR A 6 -4.827 -0.103 -5.884 1.00 0.20 H new ATOM 0 HD1 TYR A 6 -7.116 2.436 -4.308 1.00 1.37 H new ATOM 0 HD2 TYR A 6 -5.203 1.063 -7.860 1.00 1.24 H new ATOM 0 HE1 TYR A 6 -8.199 4.234 -5.584 1.00 1.54 H new ATOM 0 HE2 TYR A 6 -6.285 2.860 -9.137 1.00 1.33 H new ATOM 0 HH TYR A 6 -7.642 4.603 -9.092 1.00 1.21 H new ATOM 78 N LEU A 7 -5.704 -2.640 -3.809 1.00 0.18 N ATOM 79 CA LEU A 7 -5.432 -4.057 -4.043 1.00 0.19 C ATOM 80 C LEU A 7 -5.688 -4.892 -2.795 1.00 0.20 C ATOM 81 O LEU A 7 -5.910 -4.359 -1.708 1.00 0.20 O ATOM 82 CB LEU A 7 -3.984 -4.272 -4.487 1.00 0.18 C ATOM 83 CG LEU A 7 -3.691 -3.955 -5.952 1.00 0.21 C ATOM 84 CD1 LEU A 7 -2.266 -3.450 -6.108 1.00 0.24 C ATOM 85 CD2 LEU A 7 -3.919 -5.191 -6.810 1.00 0.21 C ATOM 0 H LEU A 7 -5.531 -2.325 -2.854 1.00 0.18 H new ATOM 0 HA LEU A 7 -6.111 -4.379 -4.833 1.00 0.19 H new ATOM 0 HB2 LEU A 7 -3.336 -3.656 -3.864 1.00 0.18 H new ATOM 0 HB3 LEU A 7 -3.715 -5.311 -4.297 1.00 0.18 H new ATOM 0 HG LEU A 7 -4.371 -3.171 -6.286 1.00 0.21 H new ATOM 0 HD11 LEU A 7 -2.071 -3.228 -7.157 1.00 0.24 H new ATOM 0 HD12 LEU A 7 -2.134 -2.545 -5.515 1.00 0.24 H new ATOM 0 HD13 LEU A 7 -1.569 -4.214 -5.764 1.00 0.24 H new ATOM 0 HD21 LEU A 7 -3.707 -4.954 -7.853 1.00 0.21 H new ATOM 0 HD22 LEU A 7 -3.258 -5.991 -6.478 1.00 0.21 H new ATOM 0 HD23 LEU A 7 -4.956 -5.514 -6.715 1.00 0.21 H new ATOM 97 N PRO A 8 -5.648 -6.227 -2.945 1.00 0.21 N ATOM 98 CA PRO A 8 -5.861 -7.169 -1.850 1.00 0.23 C ATOM 99 C PRO A 8 -4.841 -7.042 -0.750 1.00 0.21 C ATOM 100 O PRO A 8 -3.810 -6.384 -0.888 1.00 0.18 O ATOM 101 CB PRO A 8 -5.736 -8.542 -2.496 1.00 0.26 C ATOM 102 CG PRO A 8 -6.009 -8.286 -3.917 1.00 0.25 C ATOM 103 CD PRO A 8 -5.388 -6.946 -4.201 1.00 0.22 C ATOM 0 HA PRO A 8 -6.826 -6.985 -1.377 1.00 0.23 H new ATOM 0 HB2 PRO A 8 -4.742 -8.964 -2.349 1.00 0.26 H new ATOM 0 HB3 PRO A 8 -6.449 -9.250 -2.073 1.00 0.26 H new ATOM 0 HG2 PRO A 8 -5.576 -9.063 -4.548 1.00 0.25 H new ATOM 0 HG3 PRO A 8 -7.081 -8.274 -4.116 1.00 0.25 H new ATOM 0 HD2 PRO A 8 -4.322 -7.025 -4.414 1.00 0.22 H new ATOM 0 HD3 PRO A 8 -5.849 -6.454 -5.058 1.00 0.22 H new ATOM 111 N LYS A 9 -5.155 -7.698 0.338 1.00 0.23 N ATOM 112 CA LYS A 9 -4.292 -7.707 1.512 1.00 0.23 C ATOM 113 C LYS A 9 -2.923 -8.299 1.180 1.00 0.22 C ATOM 114 O LYS A 9 -1.947 -8.069 1.894 1.00 0.22 O ATOM 115 CB LYS A 9 -4.944 -8.509 2.640 1.00 0.26 C ATOM 116 CG LYS A 9 -6.375 -8.091 2.936 1.00 0.30 C ATOM 117 CD LYS A 9 -6.946 -8.861 4.116 1.00 1.00 C ATOM 118 CE LYS A 9 -7.000 -10.353 3.833 1.00 1.48 C ATOM 119 NZ LYS A 9 -7.526 -11.120 4.996 1.00 2.12 N ATOM 0 H LYS A 9 -6.011 -8.242 0.444 1.00 0.23 H new ATOM 0 HA LYS A 9 -4.153 -6.676 1.837 1.00 0.23 H new ATOM 0 HB2 LYS A 9 -4.930 -9.567 2.377 1.00 0.26 H new ATOM 0 HB3 LYS A 9 -4.347 -8.398 3.545 1.00 0.26 H new ATOM 0 HG2 LYS A 9 -6.407 -7.022 3.148 1.00 0.30 H new ATOM 0 HG3 LYS A 9 -6.994 -8.260 2.055 1.00 0.30 H new ATOM 0 HD2 LYS A 9 -6.335 -8.679 5.000 1.00 1.00 H new ATOM 0 HD3 LYS A 9 -7.948 -8.495 4.340 1.00 1.00 H new ATOM 0 HE2 LYS A 9 -7.631 -10.535 2.963 1.00 1.48 H new ATOM 0 HE3 LYS A 9 -6.001 -10.712 3.583 1.00 1.48 H new ATOM 0 HZ1 LYS A 9 -7.547 -12.133 4.763 1.00 2.12 H new ATOM 0 HZ2 LYS A 9 -6.910 -10.967 5.820 1.00 2.12 H new ATOM 0 HZ3 LYS A 9 -8.489 -10.796 5.219 1.00 2.12 H new ATOM 133 N SER A 10 -2.860 -9.071 0.096 1.00 0.22 N ATOM 134 CA SER A 10 -1.615 -9.707 -0.324 1.00 0.23 C ATOM 135 C SER A 10 -0.762 -8.775 -1.185 1.00 0.22 C ATOM 136 O SER A 10 0.464 -8.769 -1.074 1.00 0.24 O ATOM 137 CB SER A 10 -1.916 -10.993 -1.096 1.00 0.27 C ATOM 138 OG SER A 10 -1.008 -12.023 -0.746 1.00 1.24 O ATOM 0 H SER A 10 -3.658 -9.270 -0.507 1.00 0.22 H new ATOM 0 HA SER A 10 -1.048 -9.943 0.576 1.00 0.23 H new ATOM 0 HB2 SER A 10 -2.936 -11.316 -0.886 1.00 0.27 H new ATOM 0 HB3 SER A 10 -1.857 -10.800 -2.167 1.00 0.27 H new ATOM 0 HG SER A 10 -1.223 -12.834 -1.252 1.00 1.24 H new ATOM 144 N GLU A 11 -1.409 -7.995 -2.048 1.00 0.23 N ATOM 145 CA GLU A 11 -0.698 -7.074 -2.925 1.00 0.26 C ATOM 146 C GLU A 11 -0.107 -5.927 -2.133 1.00 0.26 C ATOM 147 O GLU A 11 0.996 -5.457 -2.413 1.00 0.30 O ATOM 148 CB GLU A 11 -1.668 -6.515 -3.959 1.00 0.31 C ATOM 149 CG GLU A 11 -1.421 -7.006 -5.373 1.00 0.38 C ATOM 150 CD GLU A 11 -0.679 -5.993 -6.223 1.00 0.53 C ATOM 151 OE1 GLU A 11 0.159 -5.253 -5.667 1.00 1.16 O ATOM 152 OE2 GLU A 11 -0.936 -5.941 -7.444 1.00 1.31 O ATOM 0 H GLU A 11 -2.423 -7.984 -2.157 1.00 0.23 H new ATOM 0 HA GLU A 11 0.110 -7.616 -3.417 1.00 0.26 H new ATOM 0 HB2 GLU A 11 -2.684 -6.779 -3.667 1.00 0.31 H new ATOM 0 HB3 GLU A 11 -1.606 -5.427 -3.948 1.00 0.31 H new ATOM 0 HG2 GLU A 11 -0.848 -7.933 -5.337 1.00 0.38 H new ATOM 0 HG3 GLU A 11 -2.376 -7.240 -5.844 1.00 0.38 H new ATOM 159 N CYS A 12 -0.858 -5.483 -1.146 1.00 0.26 N ATOM 160 CA CYS A 12 -0.433 -4.388 -0.300 1.00 0.30 C ATOM 161 C CYS A 12 0.136 -4.926 0.998 1.00 0.24 C ATOM 162 O CYS A 12 -0.587 -5.466 1.834 1.00 0.28 O ATOM 163 CB CYS A 12 -1.610 -3.462 -0.038 1.00 0.46 C ATOM 164 SG CYS A 12 -1.803 -2.159 -1.272 1.00 0.80 S ATOM 0 H CYS A 12 -1.773 -5.868 -0.909 1.00 0.26 H new ATOM 0 HA CYS A 12 0.350 -3.820 -0.802 1.00 0.30 H new ATOM 0 HB2 CYS A 12 -2.525 -4.054 -0.003 1.00 0.46 H new ATOM 0 HB3 CYS A 12 -1.488 -3.004 0.944 1.00 0.46 H new ATOM 169 N THR A 13 1.443 -4.791 1.147 1.00 0.22 N ATOM 170 CA THR A 13 2.126 -5.281 2.330 1.00 0.20 C ATOM 171 C THR A 13 2.862 -4.150 3.030 1.00 0.22 C ATOM 172 O THR A 13 3.413 -3.266 2.376 1.00 0.23 O ATOM 173 CB THR A 13 3.104 -6.394 1.929 1.00 0.19 C ATOM 174 OG1 THR A 13 3.863 -6.012 0.797 1.00 0.19 O ATOM 175 CG2 THR A 13 2.410 -7.697 1.584 1.00 0.21 C ATOM 0 H THR A 13 2.052 -4.345 0.461 1.00 0.22 H new ATOM 0 HA THR A 13 1.391 -5.684 3.026 1.00 0.20 H new ATOM 0 HB THR A 13 3.740 -6.548 2.801 1.00 0.19 H new ATOM 0 HG1 THR A 13 4.481 -6.734 0.559 1.00 0.19 H new ATOM 0 HG21 THR A 13 3.155 -8.444 1.309 1.00 0.21 H new ATOM 0 HG22 THR A 13 1.845 -8.048 2.448 1.00 0.21 H new ATOM 0 HG23 THR A 13 1.730 -7.537 0.747 1.00 0.21 H new ATOM 183 N GLN A 14 2.877 -4.180 4.362 1.00 0.29 N ATOM 184 CA GLN A 14 3.566 -3.151 5.137 1.00 0.33 C ATOM 185 C GLN A 14 4.957 -2.920 4.558 1.00 0.28 C ATOM 186 O GLN A 14 5.492 -1.811 4.598 1.00 0.31 O ATOM 187 CB GLN A 14 3.655 -3.561 6.608 1.00 0.42 C ATOM 188 CG GLN A 14 2.332 -4.044 7.184 1.00 0.72 C ATOM 189 CD GLN A 14 1.187 -3.084 6.914 1.00 0.88 C ATOM 190 OE1 GLN A 14 1.027 -2.082 7.610 1.00 1.81 O ATOM 191 NE2 GLN A 14 0.380 -3.385 5.899 1.00 0.77 N ATOM 0 H GLN A 14 2.423 -4.901 4.923 1.00 0.29 H new ATOM 0 HA GLN A 14 3.001 -2.221 5.079 1.00 0.33 H new ATOM 0 HB2 GLN A 14 4.398 -4.352 6.712 1.00 0.42 H new ATOM 0 HB3 GLN A 14 4.009 -2.712 7.193 1.00 0.42 H new ATOM 0 HG2 GLN A 14 2.091 -5.019 6.760 1.00 0.72 H new ATOM 0 HG3 GLN A 14 2.438 -4.182 8.260 1.00 0.72 H new ATOM 0 HE21 GLN A 14 0.547 -4.226 5.346 1.00 0.77 H new ATOM 0 HE22 GLN A 14 -0.406 -2.775 5.674 1.00 0.77 H new ATOM 200 N PHE A 15 5.512 -3.981 3.985 1.00 0.25 N ATOM 201 CA PHE A 15 6.815 -3.931 3.347 1.00 0.26 C ATOM 202 C PHE A 15 6.830 -2.912 2.213 1.00 0.22 C ATOM 203 O PHE A 15 7.821 -2.216 2.000 1.00 0.24 O ATOM 204 CB PHE A 15 7.168 -5.318 2.810 1.00 0.29 C ATOM 205 CG PHE A 15 8.144 -6.066 3.669 1.00 0.37 C ATOM 206 CD1 PHE A 15 9.493 -5.756 3.625 1.00 1.25 C ATOM 207 CD2 PHE A 15 7.719 -7.077 4.517 1.00 1.14 C ATOM 208 CE1 PHE A 15 10.402 -6.436 4.408 1.00 1.29 C ATOM 209 CE2 PHE A 15 8.625 -7.763 5.304 1.00 1.17 C ATOM 210 CZ PHE A 15 9.968 -7.443 5.250 1.00 0.52 C ATOM 0 H PHE A 15 5.069 -4.899 3.951 1.00 0.25 H new ATOM 0 HA PHE A 15 7.555 -3.623 4.086 1.00 0.26 H new ATOM 0 HB2 PHE A 15 6.255 -5.905 2.717 1.00 0.29 H new ATOM 0 HB3 PHE A 15 7.584 -5.215 1.808 1.00 0.29 H new ATOM 0 HD1 PHE A 15 9.838 -4.971 2.968 1.00 1.25 H new ATOM 0 HD2 PHE A 15 6.670 -7.331 4.563 1.00 1.14 H new ATOM 0 HE1 PHE A 15 11.451 -6.182 4.364 1.00 1.29 H new ATOM 0 HE2 PHE A 15 8.283 -8.549 5.961 1.00 1.17 H new ATOM 0 HZ PHE A 15 10.677 -7.978 5.864 1.00 0.52 H new ATOM 220 N ARG A 16 5.723 -2.838 1.488 1.00 0.19 N ATOM 221 CA ARG A 16 5.596 -1.915 0.367 1.00 0.20 C ATOM 222 C ARG A 16 5.770 -0.470 0.816 1.00 0.17 C ATOM 223 O ARG A 16 6.488 0.294 0.181 1.00 0.19 O ATOM 224 CB ARG A 16 4.242 -2.105 -0.320 1.00 0.32 C ATOM 225 CG ARG A 16 3.924 -3.553 -0.627 1.00 0.24 C ATOM 226 CD ARG A 16 4.902 -4.142 -1.631 1.00 0.40 C ATOM 227 NE ARG A 16 4.345 -5.303 -2.322 1.00 0.78 N ATOM 228 CZ ARG A 16 5.083 -6.252 -2.895 1.00 0.89 C ATOM 229 NH1 ARG A 16 6.409 -6.182 -2.867 1.00 1.49 N ATOM 230 NH2 ARG A 16 4.492 -7.274 -3.499 1.00 1.39 N ATOM 0 H ARG A 16 4.895 -3.409 1.657 1.00 0.19 H new ATOM 0 HA ARG A 16 6.389 -2.137 -0.347 1.00 0.20 H new ATOM 0 HB2 ARG A 16 3.458 -1.695 0.317 1.00 0.32 H new ATOM 0 HB3 ARG A 16 4.230 -1.533 -1.248 1.00 0.32 H new ATOM 0 HG2 ARG A 16 3.953 -4.135 0.294 1.00 0.24 H new ATOM 0 HG3 ARG A 16 2.910 -3.628 -1.020 1.00 0.24 H new ATOM 0 HD2 ARG A 16 5.173 -3.381 -2.362 1.00 0.40 H new ATOM 0 HD3 ARG A 16 5.819 -4.431 -1.117 1.00 0.40 H new ATOM 0 HE ARG A 16 3.330 -5.392 -2.368 1.00 0.78 H new ATOM 0 HH11 ARG A 16 6.869 -5.398 -2.404 1.00 1.49 H new ATOM 0 HH12 ARG A 16 6.968 -6.913 -3.308 1.00 1.49 H new ATOM 0 HH21 ARG A 16 3.474 -7.332 -3.524 1.00 1.39 H new ATOM 0 HH22 ARG A 16 5.055 -8.002 -3.938 1.00 1.39 H new ATOM 244 N CYS A 17 5.122 -0.095 1.911 1.00 0.24 N ATOM 245 CA CYS A 17 5.233 1.269 2.417 1.00 0.33 C ATOM 246 C CYS A 17 6.625 1.536 2.976 1.00 0.34 C ATOM 247 O CYS A 17 7.059 2.682 3.072 1.00 0.45 O ATOM 248 CB CYS A 17 4.187 1.537 3.491 1.00 0.48 C ATOM 249 SG CYS A 17 2.554 2.000 2.837 1.00 0.58 S ATOM 0 H CYS A 17 4.520 -0.707 2.462 1.00 0.24 H new ATOM 0 HA CYS A 17 5.059 1.944 1.579 1.00 0.33 H new ATOM 0 HB2 CYS A 17 4.080 0.646 4.109 1.00 0.48 H new ATOM 0 HB3 CYS A 17 4.546 2.335 4.141 1.00 0.48 H new ATOM 254 N ARG A 18 7.315 0.475 3.356 1.00 0.30 N ATOM 255 CA ARG A 18 8.657 0.602 3.912 1.00 0.40 C ATOM 256 C ARG A 18 9.645 1.099 2.887 1.00 0.41 C ATOM 257 O ARG A 18 10.457 1.987 3.146 1.00 0.51 O ATOM 258 CB ARG A 18 9.168 -0.761 4.382 1.00 0.45 C ATOM 259 CG ARG A 18 9.680 -0.764 5.812 1.00 0.60 C ATOM 260 CD ARG A 18 10.071 -2.163 6.261 1.00 1.08 C ATOM 261 NE ARG A 18 11.515 -2.375 6.197 1.00 1.48 N ATOM 262 CZ ARG A 18 12.093 -3.572 6.277 1.00 2.14 C ATOM 263 NH1 ARG A 18 11.355 -4.665 6.424 1.00 2.62 N ATOM 264 NH2 ARG A 18 13.413 -3.675 6.209 1.00 2.87 N ATOM 0 H ARG A 18 6.972 -0.483 3.291 1.00 0.30 H new ATOM 0 HA ARG A 18 8.582 1.311 4.736 1.00 0.40 H new ATOM 0 HB2 ARG A 18 8.363 -1.491 4.293 1.00 0.45 H new ATOM 0 HB3 ARG A 18 9.969 -1.087 3.718 1.00 0.45 H new ATOM 0 HG2 ARG A 18 10.541 -0.101 5.893 1.00 0.60 H new ATOM 0 HG3 ARG A 18 8.911 -0.369 6.476 1.00 0.60 H new ATOM 0 HD2 ARG A 18 9.726 -2.326 7.282 1.00 1.08 H new ATOM 0 HD3 ARG A 18 9.568 -2.899 5.633 1.00 1.08 H new ATOM 0 HE ARG A 18 12.116 -1.558 6.084 1.00 1.48 H new ATOM 0 HH11 ARG A 18 10.339 -4.591 6.476 1.00 2.62 H new ATOM 0 HH12 ARG A 18 11.804 -5.579 6.485 1.00 2.62 H new ATOM 0 HH21 ARG A 18 13.985 -2.838 6.096 1.00 2.87 H new ATOM 0 HH22 ARG A 18 13.857 -4.591 6.270 1.00 2.87 H new ATOM 278 N THR A 19 9.617 0.439 1.757 1.00 0.36 N ATOM 279 CA THR A 19 10.554 0.701 0.694 1.00 0.41 C ATOM 280 C THR A 19 9.900 1.220 -0.592 1.00 0.38 C ATOM 281 O THR A 19 10.514 1.979 -1.341 1.00 0.59 O ATOM 282 CB THR A 19 11.302 -0.603 0.481 1.00 0.48 C ATOM 283 OG1 THR A 19 12.140 -0.552 -0.659 1.00 0.56 O ATOM 284 CG2 THR A 19 10.372 -1.786 0.347 1.00 0.46 C ATOM 0 H THR A 19 8.942 -0.297 1.548 1.00 0.36 H new ATOM 0 HA THR A 19 11.228 1.511 0.972 1.00 0.41 H new ATOM 0 HB THR A 19 11.914 -0.735 1.374 1.00 0.48 H new ATOM 0 HG1 THR A 19 12.605 -1.408 -0.762 1.00 0.56 H new ATOM 0 HG21 THR A 19 10.957 -2.693 0.196 1.00 0.46 H new ATOM 0 HG22 THR A 19 9.776 -1.885 1.254 1.00 0.46 H new ATOM 0 HG23 THR A 19 9.711 -1.634 -0.506 1.00 0.46 H new ATOM 292 N SER A 20 8.665 0.799 -0.853 1.00 0.33 N ATOM 293 CA SER A 20 7.953 1.218 -2.063 1.00 0.32 C ATOM 294 C SER A 20 7.009 2.391 -1.792 1.00 0.28 C ATOM 295 O SER A 20 6.055 2.271 -1.026 1.00 0.42 O ATOM 296 CB SER A 20 7.164 0.043 -2.643 1.00 0.35 C ATOM 297 OG SER A 20 7.953 -0.701 -3.556 1.00 0.73 O ATOM 0 H SER A 20 8.136 0.171 -0.248 1.00 0.33 H new ATOM 0 HA SER A 20 8.700 1.550 -2.784 1.00 0.32 H new ATOM 0 HB2 SER A 20 6.827 -0.607 -1.835 1.00 0.35 H new ATOM 0 HB3 SER A 20 6.272 0.414 -3.147 1.00 0.35 H new ATOM 0 HG SER A 20 7.426 -1.447 -3.911 1.00 0.73 H new ATOM 303 N MET A 21 7.282 3.525 -2.432 1.00 0.27 N ATOM 304 CA MET A 21 6.460 4.723 -2.265 1.00 0.25 C ATOM 305 C MET A 21 5.176 4.648 -3.095 1.00 0.25 C ATOM 306 O MET A 21 4.136 5.171 -2.695 1.00 0.38 O ATOM 307 CB MET A 21 7.257 5.968 -2.665 1.00 0.35 C ATOM 308 CG MET A 21 7.831 6.734 -1.485 1.00 0.42 C ATOM 309 SD MET A 21 9.381 7.564 -1.884 1.00 0.95 S ATOM 310 CE MET A 21 9.813 8.258 -0.291 1.00 1.66 C ATOM 0 H MET A 21 8.067 3.641 -3.072 1.00 0.27 H new ATOM 0 HA MET A 21 6.181 4.786 -1.213 1.00 0.25 H new ATOM 0 HB2 MET A 21 8.072 5.670 -3.324 1.00 0.35 H new ATOM 0 HB3 MET A 21 6.611 6.633 -3.238 1.00 0.35 H new ATOM 0 HG2 MET A 21 7.104 7.473 -1.148 1.00 0.42 H new ATOM 0 HG3 MET A 21 7.995 6.046 -0.655 1.00 0.42 H new ATOM 0 HE1 MET A 21 10.753 8.804 -0.375 1.00 1.66 H new ATOM 0 HE2 MET A 21 9.026 8.938 0.035 1.00 1.66 H new ATOM 0 HE3 MET A 21 9.924 7.455 0.438 1.00 1.66 H new ATOM 320 N LYS A 22 5.264 4.016 -4.260 1.00 0.28 N ATOM 321 CA LYS A 22 4.120 3.894 -5.162 1.00 0.35 C ATOM 322 C LYS A 22 2.973 3.094 -4.540 1.00 0.32 C ATOM 323 O LYS A 22 1.804 3.442 -4.702 1.00 0.47 O ATOM 324 CB LYS A 22 4.563 3.233 -6.471 1.00 0.45 C ATOM 325 CG LYS A 22 3.446 3.075 -7.490 1.00 0.58 C ATOM 326 CD LYS A 22 3.481 4.180 -8.533 1.00 1.33 C ATOM 327 CE LYS A 22 4.136 3.709 -9.822 1.00 1.62 C ATOM 328 NZ LYS A 22 4.700 4.843 -10.605 1.00 2.35 N ATOM 0 H LYS A 22 6.118 3.578 -4.605 1.00 0.28 H new ATOM 0 HA LYS A 22 3.748 4.900 -5.357 1.00 0.35 H new ATOM 0 HB2 LYS A 22 5.364 3.826 -6.913 1.00 0.45 H new ATOM 0 HB3 LYS A 22 4.980 2.251 -6.248 1.00 0.45 H new ATOM 0 HG2 LYS A 22 3.536 2.106 -7.982 1.00 0.58 H new ATOM 0 HG3 LYS A 22 2.483 3.086 -6.980 1.00 0.58 H new ATOM 0 HD2 LYS A 22 2.466 4.517 -8.742 1.00 1.33 H new ATOM 0 HD3 LYS A 22 4.027 5.037 -8.138 1.00 1.33 H new ATOM 0 HE2 LYS A 22 4.930 2.999 -9.588 1.00 1.62 H new ATOM 0 HE3 LYS A 22 3.403 3.178 -10.429 1.00 1.62 H new ATOM 0 HZ1 LYS A 22 5.137 4.480 -11.476 1.00 2.35 H new ATOM 0 HZ2 LYS A 22 3.939 5.508 -10.851 1.00 2.35 H new ATOM 0 HZ3 LYS A 22 5.418 5.335 -10.036 1.00 2.35 H new ATOM 342 N TYR A 23 3.311 2.014 -3.851 1.00 0.24 N ATOM 343 CA TYR A 23 2.308 1.150 -3.228 1.00 0.23 C ATOM 344 C TYR A 23 1.576 1.841 -2.082 1.00 0.25 C ATOM 345 O TYR A 23 0.471 1.446 -1.712 1.00 0.33 O ATOM 346 CB TYR A 23 2.972 -0.113 -2.690 1.00 0.25 C ATOM 347 CG TYR A 23 3.316 -1.124 -3.753 1.00 0.25 C ATOM 348 CD1 TYR A 23 3.990 -0.747 -4.905 1.00 1.26 C ATOM 349 CD2 TYR A 23 2.971 -2.457 -3.598 1.00 1.16 C ATOM 350 CE1 TYR A 23 4.310 -1.675 -5.877 1.00 1.26 C ATOM 351 CE2 TYR A 23 3.287 -3.392 -4.561 1.00 1.18 C ATOM 352 CZ TYR A 23 3.957 -2.997 -5.701 1.00 0.36 C ATOM 353 OH TYR A 23 4.274 -3.925 -6.665 1.00 0.44 O ATOM 0 H TYR A 23 4.274 1.711 -3.707 1.00 0.24 H new ATOM 0 HA TYR A 23 1.578 0.905 -4.000 1.00 0.23 H new ATOM 0 HB2 TYR A 23 3.882 0.165 -2.159 1.00 0.25 H new ATOM 0 HB3 TYR A 23 2.308 -0.578 -1.962 1.00 0.25 H new ATOM 0 HD1 TYR A 23 4.269 0.287 -5.044 1.00 1.26 H new ATOM 0 HD2 TYR A 23 2.446 -2.769 -2.708 1.00 1.16 H new ATOM 0 HE1 TYR A 23 4.834 -1.367 -6.770 1.00 1.26 H new ATOM 0 HE2 TYR A 23 3.012 -4.427 -4.424 1.00 1.18 H new ATOM 0 HH TYR A 23 3.955 -4.809 -6.386 1.00 0.44 H new ATOM 363 N ARG A 24 2.215 2.840 -1.498 1.00 0.25 N ATOM 364 CA ARG A 24 1.641 3.554 -0.356 1.00 0.29 C ATOM 365 C ARG A 24 0.557 4.548 -0.760 1.00 0.31 C ATOM 366 O ARG A 24 -0.582 4.460 -0.305 1.00 0.32 O ATOM 367 CB ARG A 24 2.736 4.301 0.415 1.00 0.35 C ATOM 368 CG ARG A 24 4.137 3.763 0.185 1.00 0.36 C ATOM 369 CD ARG A 24 5.129 4.345 1.177 1.00 0.31 C ATOM 370 NE ARG A 24 6.482 3.841 0.952 1.00 0.36 N ATOM 371 CZ ARG A 24 7.588 4.541 1.207 1.00 0.39 C ATOM 372 NH1 ARG A 24 7.511 5.771 1.702 1.00 0.38 N ATOM 373 NH2 ARG A 24 8.776 4.004 0.972 1.00 0.47 N ATOM 0 H ARG A 24 3.131 3.180 -1.791 1.00 0.25 H new ATOM 0 HA ARG A 24 1.180 2.795 0.276 1.00 0.29 H new ATOM 0 HB2 ARG A 24 2.712 5.353 0.131 1.00 0.35 H new ATOM 0 HB3 ARG A 24 2.511 4.254 1.481 1.00 0.35 H new ATOM 0 HG2 ARG A 24 4.129 2.677 0.272 1.00 0.36 H new ATOM 0 HG3 ARG A 24 4.456 3.999 -0.830 1.00 0.36 H new ATOM 0 HD2 ARG A 24 5.128 5.432 1.096 1.00 0.31 H new ATOM 0 HD3 ARG A 24 4.814 4.100 2.191 1.00 0.31 H new ATOM 0 HE ARG A 24 6.587 2.898 0.578 1.00 0.36 H new ATOM 0 HH11 ARG A 24 6.600 6.189 1.891 1.00 0.38 H new ATOM 0 HH12 ARG A 24 8.363 6.298 1.894 1.00 0.38 H new ATOM 0 HH21 ARG A 24 8.843 3.058 0.597 1.00 0.47 H new ATOM 0 HH22 ARG A 24 9.624 4.537 1.166 1.00 0.47 H new ATOM 387 N LEU A 25 0.930 5.519 -1.575 1.00 0.32 N ATOM 388 CA LEU A 25 0.002 6.561 -1.997 1.00 0.37 C ATOM 389 C LEU A 25 -0.684 6.241 -3.319 1.00 0.36 C ATOM 390 O LEU A 25 -1.872 6.514 -3.494 1.00 0.39 O ATOM 391 CB LEU A 25 0.756 7.883 -2.118 1.00 0.42 C ATOM 392 CG LEU A 25 1.718 8.205 -0.961 1.00 0.43 C ATOM 393 CD1 LEU A 25 1.176 7.693 0.372 1.00 0.42 C ATOM 394 CD2 LEU A 25 3.101 7.625 -1.232 1.00 0.42 C ATOM 0 H LEU A 25 1.870 5.610 -1.960 1.00 0.32 H new ATOM 0 HA LEU A 25 -0.780 6.629 -1.241 1.00 0.37 H new ATOM 0 HB2 LEU A 25 1.324 7.873 -3.048 1.00 0.42 H new ATOM 0 HB3 LEU A 25 0.028 8.690 -2.198 1.00 0.42 H new ATOM 0 HG LEU A 25 1.803 9.290 -0.894 1.00 0.43 H new ATOM 0 HD11 LEU A 25 1.879 7.937 1.168 1.00 0.42 H new ATOM 0 HD12 LEU A 25 0.215 8.164 0.579 1.00 0.42 H new ATOM 0 HD13 LEU A 25 1.046 6.612 0.321 1.00 0.42 H new ATOM 0 HD21 LEU A 25 3.765 7.864 -0.401 1.00 0.42 H new ATOM 0 HD22 LEU A 25 3.027 6.543 -1.337 1.00 0.42 H new ATOM 0 HD23 LEU A 25 3.501 8.053 -2.151 1.00 0.42 H new ATOM 406 N ASN A 26 0.073 5.699 -4.258 1.00 0.34 N ATOM 407 CA ASN A 26 -0.457 5.386 -5.579 1.00 0.36 C ATOM 408 C ASN A 26 -1.414 4.194 -5.553 1.00 0.32 C ATOM 409 O ASN A 26 -2.425 4.194 -6.254 1.00 0.38 O ATOM 410 CB ASN A 26 0.697 5.127 -6.540 1.00 0.37 C ATOM 411 CG ASN A 26 0.424 5.664 -7.931 1.00 0.54 C ATOM 412 OD1 ASN A 26 0.128 4.766 -8.864 1.00 1.22 O flip ATOM 413 ND2 ASN A 26 0.477 6.871 -8.165 1.00 1.28 N flip ATOM 0 H ASN A 26 1.058 5.465 -4.132 1.00 0.34 H new ATOM 0 HA ASN A 26 -1.035 6.244 -5.921 1.00 0.36 H new ATOM 0 HB2 ASN A 26 1.603 5.588 -6.147 1.00 0.37 H new ATOM 0 HB3 ASN A 26 0.884 4.055 -6.598 1.00 0.37 H new ATOM 0 HD21 ASN A 26 0.708 7.526 -7.418 1.00 1.28 H new ATOM 0 HD22 ASN A 26 0.290 7.217 -9.106 1.00 1.28 H new ATOM 420 N LEU A 27 -1.107 3.183 -4.745 1.00 0.27 N ATOM 421 CA LEU A 27 -1.972 2.009 -4.651 1.00 0.27 C ATOM 422 C LEU A 27 -2.940 2.152 -3.473 1.00 0.25 C ATOM 423 O LEU A 27 -3.833 2.999 -3.509 1.00 0.28 O ATOM 424 CB LEU A 27 -1.139 0.729 -4.535 1.00 0.29 C ATOM 425 CG LEU A 27 -0.727 0.101 -5.867 1.00 0.63 C ATOM 426 CD1 LEU A 27 0.233 1.011 -6.615 1.00 0.91 C ATOM 427 CD2 LEU A 27 -0.103 -1.265 -5.636 1.00 1.05 C ATOM 0 H LEU A 27 -0.277 3.151 -4.153 1.00 0.27 H new ATOM 0 HA LEU A 27 -2.562 1.938 -5.565 1.00 0.27 H new ATOM 0 HB2 LEU A 27 -0.239 0.950 -3.961 1.00 0.29 H new ATOM 0 HB3 LEU A 27 -1.708 -0.006 -3.965 1.00 0.29 H new ATOM 0 HG LEU A 27 -1.619 -0.027 -6.480 1.00 0.63 H new ATOM 0 HD11 LEU A 27 0.514 0.546 -7.560 1.00 0.91 H new ATOM 0 HD12 LEU A 27 -0.251 1.968 -6.811 1.00 0.91 H new ATOM 0 HD13 LEU A 27 1.126 1.173 -6.011 1.00 0.91 H new ATOM 0 HD21 LEU A 27 0.185 -1.700 -6.593 1.00 1.05 H new ATOM 0 HD22 LEU A 27 0.779 -1.160 -5.005 1.00 1.05 H new ATOM 0 HD23 LEU A 27 -0.825 -1.917 -5.144 1.00 1.05 H new ATOM 439 N CYS A 28 -2.776 1.337 -2.430 1.00 0.25 N ATOM 440 CA CYS A 28 -3.652 1.413 -1.274 1.00 0.23 C ATOM 441 C CYS A 28 -3.087 2.369 -0.240 1.00 0.22 C ATOM 442 O CYS A 28 -1.873 2.481 -0.081 1.00 0.22 O ATOM 443 CB CYS A 28 -3.767 0.040 -0.652 1.00 0.25 C ATOM 444 SG CYS A 28 -2.168 -0.576 -0.085 1.00 0.50 S ATOM 0 H CYS A 28 -2.049 0.624 -2.367 1.00 0.25 H new ATOM 0 HA CYS A 28 -4.629 1.772 -1.597 1.00 0.23 H new ATOM 0 HB2 CYS A 28 -4.460 0.079 0.188 1.00 0.25 H new ATOM 0 HB3 CYS A 28 -4.187 -0.655 -1.380 1.00 0.25 H new ATOM 449 N LYS A 29 -3.973 3.025 0.479 1.00 0.24 N ATOM 450 CA LYS A 29 -3.573 3.946 1.523 1.00 0.27 C ATOM 451 C LYS A 29 -3.266 3.210 2.820 1.00 0.27 C ATOM 452 O LYS A 29 -2.179 3.323 3.376 1.00 0.30 O ATOM 453 CB LYS A 29 -4.660 4.994 1.748 1.00 0.33 C ATOM 454 CG LYS A 29 -4.926 5.851 0.520 1.00 0.31 C ATOM 455 CD LYS A 29 -4.485 7.292 0.734 1.00 0.81 C ATOM 456 CE LYS A 29 -3.726 7.828 -0.469 1.00 0.97 C ATOM 457 NZ LYS A 29 -4.593 8.659 -1.350 1.00 1.30 N ATOM 0 H LYS A 29 -4.982 2.937 0.359 1.00 0.24 H new ATOM 0 HA LYS A 29 -2.661 4.448 1.200 1.00 0.27 H new ATOM 0 HB2 LYS A 29 -5.583 4.494 2.042 1.00 0.33 H new ATOM 0 HB3 LYS A 29 -4.369 5.639 2.577 1.00 0.33 H new ATOM 0 HG2 LYS A 29 -4.399 5.432 -0.337 1.00 0.31 H new ATOM 0 HG3 LYS A 29 -5.990 5.827 0.283 1.00 0.31 H new ATOM 0 HD2 LYS A 29 -5.358 7.917 0.922 1.00 0.81 H new ATOM 0 HD3 LYS A 29 -3.853 7.352 1.620 1.00 0.81 H new ATOM 0 HE2 LYS A 29 -2.879 8.423 -0.128 1.00 0.97 H new ATOM 0 HE3 LYS A 29 -3.319 6.995 -1.042 1.00 0.97 H new ATOM 0 HZ1 LYS A 29 -4.037 9.005 -2.158 1.00 1.30 H new ATOM 0 HZ2 LYS A 29 -5.387 8.085 -1.697 1.00 1.30 H new ATOM 0 HZ3 LYS A 29 -4.961 9.469 -0.811 1.00 1.30 H new ATOM 471 N LYS A 30 -4.261 2.489 3.315 1.00 0.27 N ATOM 472 CA LYS A 30 -4.136 1.767 4.573 1.00 0.31 C ATOM 473 C LYS A 30 -3.461 0.402 4.447 1.00 0.29 C ATOM 474 O LYS A 30 -2.509 0.112 5.169 1.00 0.31 O ATOM 475 CB LYS A 30 -5.513 1.587 5.205 1.00 0.36 C ATOM 476 CG LYS A 30 -5.490 0.723 6.451 1.00 0.46 C ATOM 477 CD LYS A 30 -4.972 1.495 7.650 1.00 0.57 C ATOM 478 CE LYS A 30 -6.107 1.981 8.537 1.00 1.03 C ATOM 479 NZ LYS A 30 -6.376 3.433 8.350 1.00 1.66 N ATOM 0 H LYS A 30 -5.169 2.388 2.862 1.00 0.27 H new ATOM 0 HA LYS A 30 -3.489 2.377 5.203 1.00 0.31 H new ATOM 0 HB2 LYS A 30 -5.921 2.566 5.457 1.00 0.36 H new ATOM 0 HB3 LYS A 30 -6.186 1.140 4.473 1.00 0.36 H new ATOM 0 HG2 LYS A 30 -6.495 0.355 6.659 1.00 0.46 H new ATOM 0 HG3 LYS A 30 -4.861 -0.150 6.279 1.00 0.46 H new ATOM 0 HD2 LYS A 30 -4.302 0.860 8.230 1.00 0.57 H new ATOM 0 HD3 LYS A 30 -4.386 2.348 7.308 1.00 0.57 H new ATOM 0 HE2 LYS A 30 -7.010 1.413 8.314 1.00 1.03 H new ATOM 0 HE3 LYS A 30 -5.859 1.789 9.581 1.00 1.03 H new ATOM 0 HZ1 LYS A 30 -6.908 3.796 9.167 1.00 1.66 H new ATOM 0 HZ2 LYS A 30 -5.475 3.945 8.268 1.00 1.66 H new ATOM 0 HZ3 LYS A 30 -6.934 3.574 7.484 1.00 1.66 H new ATOM 493 N THR A 31 -3.992 -0.462 3.588 1.00 0.28 N ATOM 494 CA THR A 31 -3.457 -1.815 3.455 1.00 0.32 C ATOM 495 C THR A 31 -1.941 -1.837 3.304 1.00 0.30 C ATOM 496 O THR A 31 -1.284 -2.788 3.727 1.00 0.37 O ATOM 497 CB THR A 31 -4.104 -2.544 2.288 1.00 0.33 C ATOM 498 OG1 THR A 31 -5.514 -2.557 2.425 1.00 0.44 O ATOM 499 CG2 THR A 31 -3.641 -3.975 2.179 1.00 0.54 C ATOM 0 H THR A 31 -4.784 -0.254 2.979 1.00 0.28 H new ATOM 0 HA THR A 31 -3.700 -2.332 4.383 1.00 0.32 H new ATOM 0 HB THR A 31 -3.806 -2.002 1.391 1.00 0.33 H new ATOM 0 HG1 THR A 31 -5.876 -3.364 2.003 1.00 0.44 H new ATOM 0 HG21 THR A 31 -4.131 -4.452 1.331 1.00 0.54 H new ATOM 0 HG22 THR A 31 -2.561 -3.998 2.034 1.00 0.54 H new ATOM 0 HG23 THR A 31 -3.895 -4.510 3.094 1.00 0.54 H new ATOM 507 N CYS A 32 -1.386 -0.797 2.709 1.00 0.24 N ATOM 508 CA CYS A 32 0.068 -0.730 2.523 1.00 0.26 C ATOM 509 C CYS A 32 0.758 -0.403 3.843 1.00 0.24 C ATOM 510 O CYS A 32 1.967 -0.580 3.988 1.00 0.26 O ATOM 511 CB CYS A 32 0.452 0.303 1.456 1.00 0.31 C ATOM 512 SG CYS A 32 2.239 0.652 1.355 1.00 0.89 S ATOM 0 H CYS A 32 -1.902 0.005 2.348 1.00 0.24 H new ATOM 0 HA CYS A 32 0.403 -1.708 2.178 1.00 0.26 H new ATOM 0 HB2 CYS A 32 0.108 -0.051 0.484 1.00 0.31 H new ATOM 0 HB3 CYS A 32 -0.077 1.234 1.662 1.00 0.31 H new ATOM 517 N GLY A 33 -0.027 0.060 4.804 1.00 0.24 N ATOM 518 CA GLY A 33 0.507 0.397 6.111 1.00 0.29 C ATOM 519 C GLY A 33 1.001 1.831 6.209 1.00 0.35 C ATOM 520 O GLY A 33 2.085 2.080 6.736 1.00 0.46 O ATOM 0 H GLY A 33 -1.031 0.210 4.703 1.00 0.24 H new ATOM 0 HA2 GLY A 33 -0.264 0.234 6.864 1.00 0.29 H new ATOM 0 HA3 GLY A 33 1.329 -0.280 6.345 1.00 0.29 H new ATOM 524 N THR A 34 0.206 2.778 5.716 1.00 0.34 N ATOM 525 CA THR A 34 0.583 4.190 5.774 1.00 0.44 C ATOM 526 C THR A 34 -0.588 5.068 6.210 1.00 0.52 C ATOM 527 O THR A 34 -0.395 6.075 6.890 1.00 0.68 O ATOM 528 CB THR A 34 1.123 4.674 4.425 1.00 0.51 C ATOM 529 OG1 THR A 34 1.349 6.072 4.450 1.00 1.06 O ATOM 530 CG2 THR A 34 0.208 4.383 3.259 1.00 0.54 C ATOM 0 H THR A 34 -0.696 2.597 5.275 1.00 0.34 H new ATOM 0 HA THR A 34 1.373 4.277 6.520 1.00 0.44 H new ATOM 0 HB THR A 34 2.050 4.119 4.278 1.00 0.51 H new ATOM 0 HG1 THR A 34 1.695 6.363 3.581 1.00 1.06 H new ATOM 0 HG21 THR A 34 0.660 4.756 2.340 1.00 0.54 H new ATOM 0 HG22 THR A 34 0.054 3.307 3.177 1.00 0.54 H new ATOM 0 HG23 THR A 34 -0.751 4.876 3.417 1.00 0.54 H new ATOM 538 N CYS A 35 -1.802 4.688 5.819 1.00 0.49 N ATOM 539 CA CYS A 35 -2.987 5.460 6.183 1.00 0.62 C ATOM 540 C CYS A 35 -3.242 5.388 7.684 1.00 0.95 C ATOM 541 O CYS A 35 -3.191 4.270 8.239 1.00 1.71 O ATOM 542 CB CYS A 35 -4.217 4.960 5.423 1.00 1.04 C ATOM 543 SG CYS A 35 -5.692 6.012 5.627 1.00 1.59 S ATOM 544 OXT CYS A 35 -3.492 6.450 8.293 1.00 1.64 O ATOM 0 H CYS A 35 -1.990 3.859 5.256 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.803 6.499 5.908 1.00 0.62 H new ATOM 0 HB2 CYS A 35 -3.974 4.894 4.362 1.00 1.04 H new ATOM 0 HB3 CYS A 35 -4.454 3.951 5.759 1.00 1.04 H new ATOM 0 HG CYS A 35 -6.680 5.511 4.947 1.00 1.59 H new