USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 253 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.35 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -153:sc= -1.81! (180deg=-2.99!) USER MOD Single : A 17 THR OG1 : rot 120:sc= 0.904 USER MOD Single : A 19 CYS SG : rot -140:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 145:sc= -0.0771 (180deg=-0.261) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0947 K(o=-0.095,f=-1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.475 -2.061 -8.552 1.00 2.00 N ATOM 2 CA ALA A 1 -2.505 -2.525 -7.150 1.00 1.43 C ATOM 3 C ALA A 1 -3.725 -1.966 -6.426 1.00 1.28 C ATOM 4 O ALA A 1 -3.607 -1.159 -5.502 1.00 1.42 O ATOM 5 CB ALA A 1 -1.221 -2.132 -6.430 1.00 1.34 C ATOM 0 H1 ALA A 1 -1.638 -2.452 -9.029 1.00 2.00 H new ATOM 0 H2 ALA A 1 -3.334 -2.382 -9.042 1.00 2.00 H new ATOM 0 H3 ALA A 1 -2.432 -1.022 -8.573 1.00 2.00 H new ATOM 0 HA ALA A 1 -2.578 -3.613 -7.148 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -1.261 -2.482 -5.398 1.00 1.34 H new ATOM 0 HB2 ALA A 1 -0.368 -2.585 -6.934 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -1.115 -1.047 -6.441 1.00 1.34 H new ATOM 13 N SER A 2 -4.897 -2.393 -6.862 1.00 1.26 N ATOM 14 CA SER A 2 -6.143 -1.992 -6.230 1.00 1.20 C ATOM 15 C SER A 2 -6.402 -2.866 -5.004 1.00 1.05 C ATOM 16 O SER A 2 -6.913 -3.979 -5.119 1.00 1.51 O ATOM 17 CB SER A 2 -7.294 -2.109 -7.229 1.00 1.42 C ATOM 18 OG SER A 2 -6.988 -1.431 -8.438 1.00 1.94 O ATOM 0 H SER A 2 -5.013 -3.022 -7.657 1.00 1.26 H new ATOM 0 HA SER A 2 -6.070 -0.953 -5.909 1.00 1.20 H new ATOM 0 HB2 SER A 2 -7.494 -3.160 -7.438 1.00 1.42 H new ATOM 0 HB3 SER A 2 -8.202 -1.692 -6.794 1.00 1.42 H new ATOM 0 HG SER A 2 -7.738 -1.521 -9.062 1.00 1.94 H new ATOM 24 N CYS A 3 -6.038 -2.359 -3.840 1.00 0.70 N ATOM 25 CA CYS A 3 -6.117 -3.130 -2.608 1.00 0.56 C ATOM 26 C CYS A 3 -7.501 -3.069 -1.986 1.00 0.61 C ATOM 27 O CYS A 3 -8.334 -2.239 -2.356 1.00 0.78 O ATOM 28 CB CYS A 3 -5.105 -2.602 -1.598 1.00 0.61 C ATOM 29 SG CYS A 3 -5.134 -0.794 -1.402 1.00 1.11 S ATOM 0 H CYS A 3 -5.682 -1.411 -3.720 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.898 -4.167 -2.864 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.296 -3.066 -0.630 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.105 -2.908 -1.906 1.00 0.61 H new ATOM 34 N ARG A 4 -7.730 -3.974 -1.051 1.00 0.59 N ATOM 35 CA ARG A 4 -8.914 -3.927 -0.220 1.00 0.69 C ATOM 36 C ARG A 4 -8.541 -3.391 1.149 1.00 0.61 C ATOM 37 O ARG A 4 -9.340 -2.736 1.818 1.00 0.77 O ATOM 38 CB ARG A 4 -9.545 -5.320 -0.105 1.00 0.84 C ATOM 39 CG ARG A 4 -11.046 -5.336 -0.360 1.00 1.19 C ATOM 40 CD ARG A 4 -11.806 -4.553 0.689 1.00 1.97 C ATOM 41 NE ARG A 4 -11.668 -5.149 2.017 1.00 2.75 N ATOM 42 CZ ARG A 4 -11.830 -4.477 3.158 1.00 3.73 C ATOM 43 NH1 ARG A 4 -12.120 -3.181 3.137 1.00 4.13 N ATOM 44 NH2 ARG A 4 -11.714 -5.100 4.320 1.00 4.64 N ATOM 0 H ARG A 4 -7.105 -4.755 -0.849 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.650 -3.264 -0.675 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.058 -5.989 -0.814 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.351 -5.716 0.892 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.251 -4.917 -1.345 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.401 -6.366 -0.372 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -11.441 -3.526 0.712 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -12.861 -4.510 0.418 1.00 1.97 H new ATOM 0 HE ARG A 4 -11.433 -6.140 2.075 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -12.220 -2.695 2.246 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -12.243 -2.672 4.012 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -11.500 -6.097 4.345 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -11.838 -4.583 5.190 1.00 4.64 H new ATOM 58 N THR A 5 -7.305 -3.647 1.541 1.00 0.46 N ATOM 59 CA THR A 5 -6.778 -3.201 2.819 1.00 0.40 C ATOM 60 C THR A 5 -5.301 -2.825 2.682 1.00 0.34 C ATOM 61 O THR A 5 -4.694 -3.110 1.652 1.00 0.41 O ATOM 62 CB THR A 5 -6.930 -4.291 3.901 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.576 -5.567 3.357 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.351 -4.337 4.447 1.00 0.65 C ATOM 0 H THR A 5 -6.636 -4.173 0.979 1.00 0.46 H new ATOM 0 HA THR A 5 -7.352 -2.326 3.125 1.00 0.40 H new ATOM 0 HB THR A 5 -6.260 -4.045 4.725 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.672 -6.255 4.048 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.424 -5.115 5.207 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.602 -3.373 4.890 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.046 -4.556 3.636 1.00 0.65 H new ATOM 72 N PRO A 6 -4.700 -2.166 3.686 1.00 0.42 N ATOM 73 CA PRO A 6 -3.274 -1.824 3.671 1.00 0.54 C ATOM 74 C PRO A 6 -2.392 -3.061 3.522 1.00 0.54 C ATOM 75 O PRO A 6 -1.477 -3.088 2.699 1.00 0.67 O ATOM 76 CB PRO A 6 -3.055 -1.168 5.034 1.00 0.64 C ATOM 77 CG PRO A 6 -4.390 -0.671 5.429 1.00 0.74 C ATOM 78 CD PRO A 6 -5.352 -1.683 4.909 1.00 0.50 C ATOM 0 HA PRO A 6 -3.011 -1.182 2.830 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.668 -1.883 5.760 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.332 -0.355 4.971 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.469 -0.572 6.512 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.586 0.313 5.004 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.515 -2.489 5.624 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.326 -1.242 4.699 1.00 0.50 H new ATOM 86 N LYS A 7 -2.689 -4.096 4.303 1.00 0.50 N ATOM 87 CA LYS A 7 -1.930 -5.337 4.246 1.00 0.64 C ATOM 88 C LYS A 7 -2.132 -6.037 2.910 1.00 0.56 C ATOM 89 O LYS A 7 -1.337 -6.886 2.509 1.00 0.65 O ATOM 90 CB LYS A 7 -2.316 -6.279 5.389 1.00 0.84 C ATOM 91 CG LYS A 7 -1.625 -5.983 6.713 1.00 1.56 C ATOM 92 CD LYS A 7 -2.073 -4.663 7.316 1.00 1.95 C ATOM 93 CE LYS A 7 -1.395 -4.413 8.652 1.00 2.39 C ATOM 94 NZ LYS A 7 -1.889 -3.174 9.303 1.00 3.13 N ATOM 0 H LYS A 7 -3.450 -4.098 4.982 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.877 -5.078 4.353 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -3.395 -6.227 5.537 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.084 -7.302 5.094 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.832 -6.790 7.416 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -0.546 -5.962 6.560 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -1.841 -3.849 6.629 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -3.155 -4.669 7.449 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -1.569 -5.263 9.312 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -0.318 -4.340 8.504 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -1.401 -3.041 10.212 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.700 -2.359 8.686 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -2.913 -3.253 9.469 1.00 3.13 H new ATOM 108 N ASP A 8 -3.204 -5.670 2.218 1.00 0.46 N ATOM 109 CA ASP A 8 -3.514 -6.255 0.919 1.00 0.49 C ATOM 110 C ASP A 8 -2.524 -5.780 -0.134 1.00 0.46 C ATOM 111 O ASP A 8 -2.255 -6.483 -1.107 1.00 0.56 O ATOM 112 CB ASP A 8 -4.953 -5.912 0.516 1.00 0.55 C ATOM 113 CG ASP A 8 -5.369 -6.517 -0.801 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.881 -7.655 -0.801 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.225 -5.844 -1.836 1.00 1.29 O ATOM 0 H ASP A 8 -3.874 -4.969 2.535 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.427 -7.339 0.993 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.632 -6.257 1.296 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.057 -4.829 0.458 1.00 0.55 H new ATOM 120 N CYS A 9 -1.954 -4.598 0.069 1.00 0.45 N ATOM 121 CA CYS A 9 -0.996 -4.037 -0.864 1.00 0.47 C ATOM 122 C CYS A 9 0.366 -3.849 -0.240 1.00 0.40 C ATOM 123 O CYS A 9 1.182 -3.098 -0.761 1.00 0.41 O ATOM 124 CB CYS A 9 -1.480 -2.702 -1.407 1.00 0.59 C ATOM 125 SG CYS A 9 -2.201 -1.591 -0.161 1.00 1.03 S ATOM 0 H CYS A 9 -2.144 -4.009 0.880 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.906 -4.755 -1.679 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.642 -2.194 -1.885 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -2.224 -2.888 -2.182 1.00 0.59 H new ATOM 130 N ALA A 10 0.629 -4.527 0.852 1.00 0.43 N ATOM 131 CA ALA A 10 1.926 -4.405 1.496 1.00 0.46 C ATOM 132 C ALA A 10 3.013 -4.986 0.605 1.00 0.40 C ATOM 133 O ALA A 10 4.099 -4.420 0.484 1.00 0.43 O ATOM 134 CB ALA A 10 1.919 -5.070 2.863 1.00 0.59 C ATOM 0 H ALA A 10 -0.024 -5.162 1.312 1.00 0.43 H new ATOM 0 HA ALA A 10 2.140 -3.347 1.648 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.901 -4.965 3.324 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.169 -4.595 3.495 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.682 -6.128 2.752 1.00 0.59 H new ATOM 140 N ASP A 11 2.713 -6.098 -0.039 1.00 0.42 N ATOM 141 CA ASP A 11 3.642 -6.685 -0.986 1.00 0.47 C ATOM 142 C ASP A 11 3.652 -5.867 -2.274 1.00 0.41 C ATOM 143 O ASP A 11 4.711 -5.452 -2.731 1.00 0.42 O ATOM 144 CB ASP A 11 3.296 -8.147 -1.281 1.00 0.64 C ATOM 145 CG ASP A 11 4.281 -8.785 -2.240 1.00 0.79 C ATOM 146 OD1 ASP A 11 5.385 -9.167 -1.795 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.958 -8.916 -3.439 1.00 0.89 O ATOM 0 H ASP A 11 1.839 -6.611 0.075 1.00 0.42 H new ATOM 0 HA ASP A 11 4.637 -6.669 -0.542 1.00 0.47 H new ATOM 0 HB2 ASP A 11 3.282 -8.711 -0.348 1.00 0.64 H new ATOM 0 HB3 ASP A 11 2.292 -8.203 -1.702 1.00 0.64 H new ATOM 152 N PRO A 12 2.473 -5.653 -2.897 1.00 0.43 N ATOM 153 CA PRO A 12 2.303 -4.701 -3.997 1.00 0.49 C ATOM 154 C PRO A 12 3.089 -3.403 -3.834 1.00 0.41 C ATOM 155 O PRO A 12 3.848 -3.046 -4.722 1.00 0.47 O ATOM 156 CB PRO A 12 0.804 -4.422 -3.978 1.00 0.62 C ATOM 157 CG PRO A 12 0.180 -5.678 -3.468 1.00 0.65 C ATOM 158 CD PRO A 12 1.221 -6.401 -2.650 1.00 0.53 C ATOM 0 HA PRO A 12 2.681 -5.113 -4.932 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.569 -3.575 -3.333 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.436 -4.176 -4.974 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.696 -5.452 -2.860 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.159 -6.301 -4.295 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.962 -6.403 -1.591 1.00 0.53 H new ATOM 0 HD3 PRO A 12 1.314 -7.443 -2.957 1.00 0.53 H new ATOM 166 N CYS A 13 2.919 -2.693 -2.729 1.00 0.36 N ATOM 167 CA CYS A 13 3.655 -1.454 -2.517 1.00 0.37 C ATOM 168 C CYS A 13 5.145 -1.702 -2.352 1.00 0.31 C ATOM 169 O CYS A 13 5.962 -0.832 -2.659 1.00 0.39 O ATOM 170 CB CYS A 13 3.098 -0.704 -1.321 1.00 0.44 C ATOM 171 SG CYS A 13 1.597 0.246 -1.704 1.00 1.49 S ATOM 0 H CYS A 13 2.285 -2.949 -1.972 1.00 0.36 H new ATOM 0 HA CYS A 13 3.527 -0.838 -3.407 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.876 -1.416 -0.526 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.861 -0.026 -0.938 1.00 0.44 H new ATOM 176 N ARG A 14 5.503 -2.888 -1.891 1.00 0.25 N ATOM 177 CA ARG A 14 6.901 -3.284 -1.822 1.00 0.29 C ATOM 178 C ARG A 14 7.432 -3.599 -3.223 1.00 0.35 C ATOM 179 O ARG A 14 8.635 -3.566 -3.468 1.00 0.44 O ATOM 180 CB ARG A 14 7.078 -4.490 -0.894 1.00 0.36 C ATOM 181 CG ARG A 14 8.530 -4.899 -0.687 1.00 0.53 C ATOM 182 CD ARG A 14 8.648 -6.075 0.262 1.00 0.98 C ATOM 183 NE ARG A 14 7.941 -7.260 -0.216 1.00 1.37 N ATOM 184 CZ ARG A 14 8.479 -8.478 -0.262 1.00 2.12 C ATOM 185 NH1 ARG A 14 9.747 -8.657 0.080 1.00 2.66 N ATOM 186 NH2 ARG A 14 7.752 -9.508 -0.675 1.00 2.88 N ATOM 0 H ARG A 14 4.846 -3.594 -1.559 1.00 0.25 H new ATOM 0 HA ARG A 14 7.475 -2.454 -1.411 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.634 -4.260 0.074 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.527 -5.336 -1.304 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.976 -5.159 -1.647 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.094 -4.054 -0.292 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.701 -6.318 0.403 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.253 -5.790 1.237 1.00 0.98 H new ATOM 0 HE ARG A 14 6.978 -7.149 -0.534 1.00 1.37 H new ATOM 0 HH11 ARG A 14 10.312 -7.862 0.379 1.00 2.66 H new ATOM 0 HH12 ARG A 14 10.158 -9.590 0.044 1.00 2.66 H new ATOM 0 HH21 ARG A 14 6.782 -9.367 -0.957 1.00 2.88 H new ATOM 0 HH22 ARG A 14 8.163 -10.441 -0.711 1.00 2.88 H new ATOM 200 N LYS A 15 6.528 -3.895 -4.145 1.00 0.38 N ATOM 201 CA LYS A 15 6.908 -4.102 -5.532 1.00 0.49 C ATOM 202 C LYS A 15 6.835 -2.777 -6.288 1.00 0.55 C ATOM 203 O LYS A 15 7.601 -2.522 -7.215 1.00 0.65 O ATOM 204 CB LYS A 15 5.969 -5.118 -6.173 1.00 0.59 C ATOM 205 CG LYS A 15 6.497 -5.726 -7.463 1.00 1.29 C ATOM 206 CD LYS A 15 7.678 -6.661 -7.216 1.00 1.63 C ATOM 207 CE LYS A 15 7.240 -8.058 -6.776 1.00 2.43 C ATOM 208 NZ LYS A 15 6.552 -8.058 -5.458 1.00 3.13 N ATOM 0 H LYS A 15 5.530 -3.997 -3.958 1.00 0.38 H new ATOM 0 HA LYS A 15 7.929 -4.481 -5.575 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.776 -5.919 -5.459 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.013 -4.635 -6.376 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.697 -6.276 -7.958 1.00 1.29 H new ATOM 0 HG3 LYS A 15 6.802 -4.929 -8.141 1.00 1.29 H new ATOM 0 HD2 LYS A 15 8.271 -6.740 -8.127 1.00 1.63 H new ATOM 0 HD3 LYS A 15 8.325 -6.230 -6.452 1.00 1.63 H new ATOM 0 HE2 LYS A 15 6.573 -8.479 -7.529 1.00 2.43 H new ATOM 0 HE3 LYS A 15 8.113 -8.708 -6.725 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 6.681 -8.982 -4.999 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 6.956 -7.313 -4.856 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 5.537 -7.879 -5.596 1.00 3.13 H new ATOM 222 N GLU A 16 5.896 -1.953 -5.868 1.00 0.55 N ATOM 223 CA GLU A 16 5.679 -0.637 -6.422 1.00 0.69 C ATOM 224 C GLU A 16 6.834 0.281 -6.087 1.00 0.69 C ATOM 225 O GLU A 16 7.561 0.742 -6.967 1.00 0.82 O ATOM 226 CB GLU A 16 4.407 -0.082 -5.811 1.00 0.78 C ATOM 227 CG GLU A 16 3.352 0.338 -6.819 1.00 1.06 C ATOM 228 CD GLU A 16 3.767 1.541 -7.641 1.00 1.90 C ATOM 229 OE1 GLU A 16 3.835 2.655 -7.086 1.00 2.52 O ATOM 230 OE2 GLU A 16 4.039 1.378 -8.848 1.00 2.59 O ATOM 0 H GLU A 16 5.249 -2.188 -5.115 1.00 0.55 H new ATOM 0 HA GLU A 16 5.598 -0.703 -7.507 1.00 0.69 H new ATOM 0 HB2 GLU A 16 3.979 -0.835 -5.149 1.00 0.78 H new ATOM 0 HB3 GLU A 16 4.662 0.778 -5.192 1.00 0.78 H new ATOM 0 HG2 GLU A 16 3.142 -0.497 -7.487 1.00 1.06 H new ATOM 0 HG3 GLU A 16 2.425 0.566 -6.293 1.00 1.06 H new ATOM 237 N THR A 17 6.994 0.534 -4.799 1.00 0.61 N ATOM 238 CA THR A 17 7.982 1.489 -4.328 1.00 0.70 C ATOM 239 C THR A 17 9.052 0.798 -3.492 1.00 0.60 C ATOM 240 O THR A 17 10.168 1.300 -3.336 1.00 0.74 O ATOM 241 CB THR A 17 7.312 2.598 -3.496 1.00 0.83 C ATOM 242 OG1 THR A 17 6.231 3.182 -4.235 1.00 1.42 O ATOM 243 CG2 THR A 17 8.306 3.684 -3.123 1.00 1.43 C ATOM 0 H THR A 17 6.450 0.090 -4.059 1.00 0.61 H new ATOM 0 HA THR A 17 8.454 1.936 -5.203 1.00 0.70 H new ATOM 0 HB THR A 17 6.933 2.144 -2.581 1.00 0.83 H new ATOM 0 HG1 THR A 17 5.394 3.061 -3.740 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.802 4.452 -2.536 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.115 3.250 -2.535 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.715 4.130 -4.030 1.00 1.43 H new ATOM 251 N GLY A 18 8.708 -0.355 -2.964 1.00 0.47 N ATOM 252 CA GLY A 18 9.649 -1.115 -2.172 1.00 0.48 C ATOM 253 C GLY A 18 9.320 -1.094 -0.694 1.00 0.49 C ATOM 254 O GLY A 18 9.909 -1.832 0.085 1.00 0.69 O ATOM 0 H GLY A 18 7.789 -0.785 -3.068 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.662 -2.147 -2.522 1.00 0.48 H new ATOM 0 HA3 GLY A 18 10.651 -0.714 -2.323 1.00 0.48 H new ATOM 258 N CYS A 19 8.367 -0.254 -0.320 1.00 0.44 N ATOM 259 CA CYS A 19 7.952 -0.138 1.061 1.00 0.51 C ATOM 260 C CYS A 19 6.745 -1.037 1.318 1.00 0.38 C ATOM 261 O CYS A 19 5.679 -0.821 0.744 1.00 0.33 O ATOM 262 CB CYS A 19 7.593 1.307 1.374 1.00 0.69 C ATOM 263 SG CYS A 19 8.752 2.522 0.696 1.00 1.17 S ATOM 0 H CYS A 19 7.866 0.360 -0.962 1.00 0.44 H new ATOM 0 HA CYS A 19 8.774 -0.450 1.706 1.00 0.51 H new ATOM 0 HB2 CYS A 19 6.597 1.515 0.984 1.00 0.69 H new ATOM 0 HB3 CYS A 19 7.545 1.432 2.456 1.00 0.69 H new ATOM 0 HG CYS A 19 8.942 3.472 1.563 1.00 1.17 H new ATOM 269 N PRO A 20 6.899 -2.063 2.173 1.00 0.39 N ATOM 270 CA PRO A 20 5.825 -3.012 2.477 1.00 0.35 C ATOM 271 C PRO A 20 4.826 -2.474 3.502 1.00 0.29 C ATOM 272 O PRO A 20 4.297 -3.227 4.322 1.00 0.37 O ATOM 273 CB PRO A 20 6.584 -4.210 3.043 1.00 0.48 C ATOM 274 CG PRO A 20 7.783 -3.614 3.702 1.00 0.55 C ATOM 275 CD PRO A 20 8.141 -2.383 2.911 1.00 0.53 C ATOM 0 HA PRO A 20 5.218 -3.238 1.600 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.974 -4.766 3.756 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.869 -4.907 2.255 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.568 -3.359 4.740 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.611 -4.322 3.713 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.442 -1.562 3.563 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.972 -2.572 2.232 1.00 0.53 H new ATOM 283 N TYR A 21 4.579 -1.172 3.458 1.00 0.26 N ATOM 284 CA TYR A 21 3.667 -0.527 4.371 1.00 0.27 C ATOM 285 C TYR A 21 2.805 0.471 3.627 1.00 0.37 C ATOM 286 O TYR A 21 3.038 0.755 2.450 1.00 0.60 O ATOM 287 CB TYR A 21 4.444 0.200 5.453 1.00 0.44 C ATOM 288 CG TYR A 21 5.387 -0.668 6.242 1.00 0.49 C ATOM 289 CD1 TYR A 21 4.908 -1.546 7.206 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.758 -0.617 6.026 1.00 0.60 C ATOM 291 CE1 TYR A 21 5.766 -2.351 7.927 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.622 -1.419 6.745 1.00 0.78 C ATOM 293 CZ TYR A 21 7.121 -2.284 7.695 1.00 1.14 C ATOM 294 OH TYR A 21 7.977 -3.093 8.408 1.00 1.51 O ATOM 0 H TYR A 21 5.010 -0.539 2.784 1.00 0.26 H new ATOM 0 HA TYR A 21 3.033 -1.289 4.824 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.014 1.007 4.992 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.736 0.663 6.141 1.00 0.44 H new ATOM 0 HD1 TYR A 21 3.846 -1.599 7.394 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.154 0.060 5.284 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.376 -3.031 8.670 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.686 -1.369 6.564 1.00 0.78 H new ATOM 0 HH TYR A 21 8.900 -2.924 8.124 1.00 1.51 H new ATOM 304 N GLY A 22 1.842 1.043 4.326 1.00 0.39 N ATOM 305 CA GLY A 22 0.986 2.028 3.722 1.00 0.50 C ATOM 306 C GLY A 22 -0.455 1.900 4.139 1.00 0.45 C ATOM 307 O GLY A 22 -0.778 1.238 5.128 1.00 0.57 O ATOM 0 H GLY A 22 1.640 0.840 5.305 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.346 3.023 3.985 1.00 0.50 H new ATOM 0 HA3 GLY A 22 1.052 1.941 2.637 1.00 0.50 H new ATOM 311 N LYS A 23 -1.313 2.552 3.381 1.00 0.42 N ATOM 312 CA LYS A 23 -2.741 2.529 3.618 1.00 0.42 C ATOM 313 C LYS A 23 -3.442 2.284 2.292 1.00 0.40 C ATOM 314 O LYS A 23 -2.848 2.455 1.238 1.00 0.54 O ATOM 315 CB LYS A 23 -3.201 3.871 4.198 1.00 0.52 C ATOM 316 CG LYS A 23 -4.589 3.850 4.814 1.00 0.71 C ATOM 317 CD LYS A 23 -4.628 3.067 6.114 1.00 1.57 C ATOM 318 CE LYS A 23 -3.725 3.679 7.177 1.00 2.04 C ATOM 319 NZ LYS A 23 -3.997 5.127 7.379 1.00 2.59 N ATOM 0 H LYS A 23 -1.036 3.117 2.578 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.984 1.740 4.329 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -2.486 4.188 4.957 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.180 4.620 3.407 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.918 4.873 4.998 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -5.292 3.411 4.106 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -5.652 3.032 6.485 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -4.321 2.038 5.927 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -3.866 3.150 8.119 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -2.683 3.544 6.888 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -3.866 5.368 8.382 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -3.340 5.688 6.799 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -4.975 5.339 7.097 1.00 2.59 H new ATOM 333 N CYS A 24 -4.688 1.896 2.348 1.00 0.38 N ATOM 334 CA CYS A 24 -5.455 1.670 1.138 1.00 0.35 C ATOM 335 C CYS A 24 -6.470 2.803 0.987 1.00 0.36 C ATOM 336 O CYS A 24 -7.283 3.029 1.885 1.00 0.53 O ATOM 337 CB CYS A 24 -6.147 0.301 1.233 1.00 0.51 C ATOM 338 SG CYS A 24 -6.802 -0.363 -0.326 1.00 0.57 S ATOM 0 H CYS A 24 -5.199 1.728 3.215 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.810 1.663 0.259 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.436 -0.417 1.642 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.967 0.378 1.946 1.00 0.51 H new ATOM 343 N MET A 25 -6.425 3.517 -0.135 1.00 0.36 N ATOM 344 CA MET A 25 -7.206 4.736 -0.275 1.00 0.50 C ATOM 345 C MET A 25 -8.024 4.727 -1.547 1.00 0.69 C ATOM 346 O MET A 25 -7.490 4.532 -2.638 1.00 0.93 O ATOM 347 CB MET A 25 -6.296 5.947 -0.294 1.00 0.68 C ATOM 348 CG MET A 25 -6.612 6.984 0.765 1.00 1.00 C ATOM 349 SD MET A 25 -6.278 6.396 2.435 1.00 2.05 S ATOM 350 CE MET A 25 -6.695 7.852 3.389 1.00 2.34 C ATOM 0 H MET A 25 -5.862 3.274 -0.950 1.00 0.36 H new ATOM 0 HA MET A 25 -7.880 4.786 0.580 1.00 0.50 H new ATOM 0 HB2 MET A 25 -5.266 5.615 -0.164 1.00 0.68 H new ATOM 0 HB3 MET A 25 -6.357 6.417 -1.275 1.00 0.68 H new ATOM 0 HG2 MET A 25 -6.023 7.882 0.576 1.00 1.00 H new ATOM 0 HG3 MET A 25 -7.661 7.269 0.687 1.00 1.00 H new ATOM 0 HE1 MET A 25 -6.541 7.649 4.449 1.00 2.34 H new ATOM 0 HE2 MET A 25 -6.059 8.682 3.082 1.00 2.34 H new ATOM 0 HE3 MET A 25 -7.739 8.112 3.218 1.00 2.34 H new ATOM 360 N ASN A 26 -9.310 4.969 -1.387 1.00 0.73 N ATOM 361 CA ASN A 26 -10.266 5.046 -2.501 1.00 0.98 C ATOM 362 C ASN A 26 -10.143 3.841 -3.440 1.00 0.94 C ATOM 363 O ASN A 26 -10.002 3.987 -4.658 1.00 1.33 O ATOM 364 CB ASN A 26 -10.077 6.351 -3.263 1.00 1.24 C ATOM 365 CG ASN A 26 -11.216 6.637 -4.224 1.00 1.98 C ATOM 366 OD1 ASN A 26 -12.358 6.235 -3.995 1.00 2.63 O ATOM 367 ND2 ASN A 26 -10.912 7.331 -5.307 1.00 2.59 N ATOM 0 H ASN A 26 -9.737 5.121 -0.473 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.272 5.024 -2.083 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -9.991 7.173 -2.552 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -9.140 6.311 -3.818 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -11.636 7.552 -5.991 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -9.954 7.645 -5.459 1.00 2.59 H new ATOM 374 N ARG A 27 -10.195 2.657 -2.843 1.00 0.67 N ATOM 375 CA ARG A 27 -10.077 1.381 -3.558 1.00 0.69 C ATOM 376 C ARG A 27 -8.747 1.283 -4.314 1.00 0.73 C ATOM 377 O ARG A 27 -8.623 0.579 -5.320 1.00 0.99 O ATOM 378 CB ARG A 27 -11.263 1.161 -4.505 1.00 0.81 C ATOM 379 CG ARG A 27 -11.490 -0.298 -4.892 1.00 1.34 C ATOM 380 CD ARG A 27 -11.954 -1.141 -3.712 1.00 1.23 C ATOM 381 NE ARG A 27 -10.946 -1.231 -2.652 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.186 -0.977 -1.366 1.00 1.31 C ATOM 383 NH1 ARG A 27 -12.418 -0.728 -0.946 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.184 -1.000 -0.494 1.00 1.65 N ATOM 0 H ARG A 27 -10.322 2.549 -1.837 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.094 0.587 -2.811 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.167 1.545 -4.033 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.104 1.745 -5.411 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.233 -0.350 -5.688 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -10.565 -0.714 -5.292 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -12.869 -0.713 -3.302 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.199 -2.144 -4.061 1.00 1.23 H new ATOM 0 HE ARG A 27 -10.000 -1.506 -2.916 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.193 -0.730 -1.609 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -12.591 -0.535 0.040 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -9.238 -1.211 -0.810 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -10.361 -0.806 0.492 1.00 1.65 H new ATOM 398 N LYS A 28 -7.760 1.993 -3.809 1.00 0.61 N ATOM 399 CA LYS A 28 -6.402 1.954 -4.309 1.00 0.68 C ATOM 400 C LYS A 28 -5.484 1.940 -3.121 1.00 0.63 C ATOM 401 O LYS A 28 -5.953 1.939 -2.003 1.00 1.05 O ATOM 402 CB LYS A 28 -6.119 3.146 -5.209 1.00 0.84 C ATOM 403 CG LYS A 28 -6.652 2.962 -6.617 1.00 1.18 C ATOM 404 CD LYS A 28 -6.621 4.260 -7.394 1.00 1.79 C ATOM 405 CE LYS A 28 -7.469 5.315 -6.712 1.00 1.94 C ATOM 406 NZ LYS A 28 -7.508 6.568 -7.491 1.00 1.65 N ATOM 0 H LYS A 28 -7.883 2.628 -3.021 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.246 1.062 -4.915 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.564 4.039 -4.771 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.043 3.315 -5.252 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -6.058 2.211 -7.137 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -7.674 2.586 -6.574 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.593 4.613 -7.481 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -6.987 4.092 -8.407 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -8.483 4.937 -6.578 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -7.070 5.516 -5.718 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -8.097 7.267 -6.995 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -6.543 6.941 -7.597 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -7.912 6.380 -8.431 1.00 1.65 H new ATOM 420 N CYS A 29 -4.205 1.913 -3.341 1.00 0.58 N ATOM 421 CA CYS A 29 -3.268 1.856 -2.235 1.00 0.56 C ATOM 422 C CYS A 29 -2.367 3.064 -2.234 1.00 0.50 C ATOM 423 O CYS A 29 -1.962 3.568 -3.284 1.00 0.56 O ATOM 424 CB CYS A 29 -2.420 0.591 -2.281 1.00 0.83 C ATOM 425 SG CYS A 29 -1.541 0.239 -0.718 1.00 1.23 S ATOM 0 H CYS A 29 -3.777 1.929 -4.267 1.00 0.58 H new ATOM 0 HA CYS A 29 -3.857 1.844 -1.318 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -3.060 -0.256 -2.526 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -1.690 0.682 -3.085 1.00 0.83 H new ATOM 430 N LYS A 30 -2.076 3.534 -1.042 1.00 0.51 N ATOM 431 CA LYS A 30 -1.100 4.580 -0.850 1.00 0.56 C ATOM 432 C LYS A 30 -0.082 4.113 0.138 1.00 0.62 C ATOM 433 O LYS A 30 -0.329 4.023 1.338 1.00 0.90 O ATOM 434 CB LYS A 30 -1.733 5.857 -0.368 1.00 0.66 C ATOM 435 CG LYS A 30 -0.886 7.103 -0.598 1.00 0.79 C ATOM 436 CD LYS A 30 -0.441 7.222 -2.048 1.00 1.31 C ATOM 437 CE LYS A 30 -1.615 7.216 -3.014 1.00 1.99 C ATOM 438 NZ LYS A 30 -1.160 7.143 -4.430 1.00 2.72 N ATOM 0 H LYS A 30 -2.509 3.202 -0.180 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.630 4.793 -1.810 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.692 5.986 -0.871 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.942 5.766 0.698 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -1.458 7.988 -0.319 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.010 7.072 0.050 1.00 0.79 H new ATOM 0 HD2 LYS A 30 0.128 8.143 -2.177 1.00 1.31 H new ATOM 0 HD3 LYS A 30 0.229 6.397 -2.289 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.263 6.367 -2.795 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -2.211 8.117 -2.869 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -1.987 7.141 -5.061 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -0.562 7.966 -4.645 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -0.612 6.271 -4.574 1.00 2.72 H new ATOM 452 N CYS A 31 1.060 3.838 -0.381 1.00 0.48 N ATOM 453 CA CYS A 31 2.120 3.209 0.345 1.00 0.49 C ATOM 454 C CYS A 31 2.806 4.200 1.263 1.00 0.56 C ATOM 455 O CYS A 31 2.954 5.378 0.923 1.00 0.69 O ATOM 456 CB CYS A 31 3.110 2.638 -0.649 1.00 0.62 C ATOM 457 SG CYS A 31 2.335 2.070 -2.196 1.00 1.39 S ATOM 0 H CYS A 31 1.297 4.048 -1.351 1.00 0.48 H new ATOM 0 HA CYS A 31 1.713 2.411 0.966 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.857 3.396 -0.883 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.637 1.803 -0.187 1.00 0.62 H new ATOM 462 N ASN A 32 3.222 3.723 2.428 1.00 0.64 N ATOM 463 CA ASN A 32 3.908 4.564 3.397 1.00 0.87 C ATOM 464 C ASN A 32 5.338 4.791 2.946 1.00 1.12 C ATOM 465 O ASN A 32 6.272 4.148 3.425 1.00 1.42 O ATOM 466 CB ASN A 32 3.883 3.927 4.789 1.00 1.14 C ATOM 467 CG ASN A 32 4.431 4.852 5.861 1.00 1.58 C ATOM 468 OD1 ASN A 32 4.308 6.073 5.763 1.00 2.12 O ATOM 469 ND2 ASN A 32 5.038 4.280 6.887 1.00 1.83 N ATOM 0 H ASN A 32 3.096 2.755 2.725 1.00 0.64 H new ATOM 0 HA ASN A 32 3.392 5.522 3.459 1.00 0.87 H new ATOM 0 HB2 ASN A 32 2.859 3.651 5.040 1.00 1.14 H new ATOM 0 HB3 ASN A 32 4.467 3.007 4.775 1.00 1.14 H new ATOM 0 HD21 ASN A 32 5.425 4.855 7.635 1.00 1.83 H new ATOM 0 HD22 ASN A 32 5.119 3.264 6.930 1.00 1.83 H new ATOM 476 N ARG A 33 5.487 5.685 1.981 1.00 1.17 N ATOM 477 CA ARG A 33 6.781 6.007 1.405 1.00 1.57 C ATOM 478 C ARG A 33 7.594 6.875 2.362 1.00 1.90 C ATOM 479 O ARG A 33 7.739 8.081 2.168 1.00 2.03 O ATOM 480 CB ARG A 33 6.573 6.709 0.059 1.00 1.75 C ATOM 481 CG ARG A 33 7.849 6.961 -0.717 1.00 2.23 C ATOM 482 CD ARG A 33 7.540 7.476 -2.109 1.00 2.59 C ATOM 483 NE ARG A 33 6.792 6.498 -2.900 1.00 3.11 N ATOM 484 CZ ARG A 33 5.991 6.808 -3.919 1.00 3.98 C ATOM 485 NH1 ARG A 33 5.807 8.078 -4.260 1.00 4.34 N ATOM 486 NH2 ARG A 33 5.376 5.841 -4.594 1.00 4.85 N ATOM 0 H ARG A 33 4.711 6.208 1.575 1.00 1.17 H new ATOM 0 HA ARG A 33 7.344 5.089 1.240 1.00 1.57 H new ATOM 0 HB2 ARG A 33 5.903 6.105 -0.553 1.00 1.75 H new ATOM 0 HB3 ARG A 33 6.073 7.662 0.233 1.00 1.75 H new ATOM 0 HG2 ARG A 33 8.466 7.685 -0.185 1.00 2.23 H new ATOM 0 HG3 ARG A 33 8.426 6.039 -0.785 1.00 2.23 H new ATOM 0 HD2 ARG A 33 6.965 8.399 -2.035 1.00 2.59 H new ATOM 0 HD3 ARG A 33 8.471 7.721 -2.620 1.00 2.59 H new ATOM 0 HE ARG A 33 6.890 5.513 -2.655 1.00 3.11 H new ATOM 0 HH11 ARG A 33 6.279 8.819 -3.742 1.00 4.34 H new ATOM 0 HH12 ARG A 33 5.193 8.313 -5.040 1.00 4.34 H new ATOM 0 HH21 ARG A 33 5.518 4.866 -4.331 1.00 4.85 H new ATOM 0 HH22 ARG A 33 4.762 6.075 -5.374 1.00 4.85 H new ATOM 500 N CYS A 34 8.090 6.246 3.411 1.00 2.31 N ATOM 501 CA CYS A 34 8.915 6.925 4.397 1.00 2.80 C ATOM 502 C CYS A 34 10.379 6.603 4.147 1.00 3.51 C ATOM 503 O CYS A 34 10.838 5.530 4.585 1.00 4.11 O ATOM 504 CB CYS A 34 8.503 6.504 5.811 1.00 3.10 C ATOM 505 SG CYS A 34 9.350 7.404 7.133 1.00 3.93 S ATOM 506 OXT CYS A 34 11.065 7.411 3.491 1.00 3.88 O ATOM 0 H CYS A 34 7.935 5.257 3.605 1.00 2.31 H new ATOM 0 HA CYS A 34 8.772 8.002 4.306 1.00 2.80 H new ATOM 0 HB2 CYS A 34 7.428 6.647 5.921 1.00 3.10 H new ATOM 0 HB3 CYS A 34 8.697 5.438 5.931 1.00 3.10 H new ATOM 0 HG CYS A 34 8.931 6.976 8.287 1.00 3.93 H new TER 512 CYS A 34