USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=10 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 Set 1.1: A 19 CYS SG : rot -173:sc= 0.184 USER MOD Set 1.2: A 32 ASN : amide:sc= 0.182 X(o=0.37,f=0.62) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0975 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.234 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= 1.2 (180deg=0.907) USER MOD Single : A 17 THR OG1 : rot 169:sc= 0.43 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0466 (180deg=-0.296) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -170:sc=-0.00747 (180deg=-0.12) USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= -0.0408 (180deg=-0.304) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.862 0.565 -7.922 1.00 2.00 N ATOM 2 CA ALA A 1 -1.146 -0.542 -6.998 1.00 1.43 C ATOM 3 C ALA A 1 -2.446 -0.290 -6.249 1.00 1.28 C ATOM 4 O ALA A 1 -2.629 0.755 -5.634 1.00 1.42 O ATOM 5 CB ALA A 1 0.001 -0.722 -6.020 1.00 1.34 C ATOM 0 H1 ALA A 1 0.029 0.377 -8.425 1.00 2.00 H new ATOM 0 H2 ALA A 1 -1.637 0.650 -8.610 1.00 2.00 H new ATOM 0 H3 ALA A 1 -0.776 1.452 -7.385 1.00 2.00 H new ATOM 0 HA ALA A 1 -1.254 -1.458 -7.579 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -0.224 -1.546 -5.342 1.00 1.34 H new ATOM 0 HB2 ALA A 1 0.916 -0.944 -6.569 1.00 1.34 H new ATOM 0 HB3 ALA A 1 0.136 0.194 -5.445 1.00 1.34 H new ATOM 13 N SER A 2 -3.349 -1.253 -6.309 1.00 1.26 N ATOM 14 CA SER A 2 -4.651 -1.108 -5.701 1.00 1.20 C ATOM 15 C SER A 2 -4.718 -1.937 -4.425 1.00 1.05 C ATOM 16 O SER A 2 -3.716 -2.516 -3.998 1.00 1.51 O ATOM 17 CB SER A 2 -5.737 -1.536 -6.687 1.00 1.42 C ATOM 18 OG SER A 2 -6.994 -0.993 -6.326 1.00 1.94 O ATOM 0 H SER A 2 -3.199 -2.147 -6.776 1.00 1.26 H new ATOM 0 HA SER A 2 -4.817 -0.062 -5.443 1.00 1.20 H new ATOM 0 HB2 SER A 2 -5.470 -1.208 -7.692 1.00 1.42 H new ATOM 0 HB3 SER A 2 -5.801 -2.624 -6.713 1.00 1.42 H new ATOM 0 HG SER A 2 -7.672 -1.280 -6.973 1.00 1.94 H new ATOM 24 N CYS A 3 -5.891 -1.993 -3.817 1.00 0.70 N ATOM 25 CA CYS A 3 -6.055 -2.649 -2.543 1.00 0.56 C ATOM 26 C CYS A 3 -7.512 -2.873 -2.200 1.00 0.61 C ATOM 27 O CYS A 3 -8.414 -2.291 -2.803 1.00 0.78 O ATOM 28 CB CYS A 3 -5.468 -1.765 -1.468 1.00 0.61 C ATOM 29 SG CYS A 3 -6.050 -0.048 -1.571 1.00 1.11 S ATOM 0 H CYS A 3 -6.747 -1.586 -4.194 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.556 -3.616 -2.603 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.724 -2.172 -0.490 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.381 -1.780 -1.545 1.00 0.61 H new ATOM 34 N ARG A 4 -7.719 -3.736 -1.221 1.00 0.59 N ATOM 35 CA ARG A 4 -8.996 -3.836 -0.543 1.00 0.69 C ATOM 36 C ARG A 4 -8.829 -3.304 0.866 1.00 0.61 C ATOM 37 O ARG A 4 -9.739 -2.712 1.445 1.00 0.77 O ATOM 38 CB ARG A 4 -9.493 -5.282 -0.518 1.00 0.84 C ATOM 39 CG ARG A 4 -11.008 -5.398 -0.428 1.00 1.19 C ATOM 40 CD ARG A 4 -11.463 -6.847 -0.363 1.00 1.97 C ATOM 41 NE ARG A 4 -11.411 -7.385 0.988 1.00 2.75 N ATOM 42 CZ ARG A 4 -11.316 -8.683 1.273 1.00 3.73 C ATOM 43 NH1 ARG A 4 -11.120 -9.565 0.301 1.00 4.13 N ATOM 44 NH2 ARG A 4 -11.391 -9.092 2.532 1.00 4.64 N ATOM 0 H ARG A 4 -7.010 -4.383 -0.876 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.742 -3.248 -1.078 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.150 -5.792 -1.418 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.045 -5.798 0.331 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.361 -4.867 0.456 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.461 -4.914 -1.293 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -12.482 -6.922 -0.742 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -10.834 -7.452 -1.016 1.00 1.97 H new ATOM 0 HE ARG A 4 -11.450 -6.727 1.766 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -11.042 -9.249 -0.666 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -11.047 -10.558 0.521 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -11.521 -8.413 3.282 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -11.318 -10.086 2.751 1.00 4.64 H new ATOM 58 N THR A 5 -7.635 -3.517 1.400 1.00 0.46 N ATOM 59 CA THR A 5 -7.249 -3.028 2.713 1.00 0.40 C ATOM 60 C THR A 5 -5.774 -2.600 2.694 1.00 0.34 C ATOM 61 O THR A 5 -5.077 -2.872 1.713 1.00 0.41 O ATOM 62 CB THR A 5 -7.458 -4.105 3.801 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.958 -5.365 3.334 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.925 -4.237 4.185 1.00 0.65 C ATOM 0 H THR A 5 -6.899 -4.041 0.927 1.00 0.46 H new ATOM 0 HA THR A 5 -7.882 -2.174 2.953 1.00 0.40 H new ATOM 0 HB THR A 5 -6.909 -3.798 4.691 1.00 0.40 H new ATOM 0 HG1 THR A 5 -7.090 -6.046 4.026 1.00 0.49 H new ATOM 0 HG21 THR A 5 -9.033 -5.004 4.952 1.00 0.65 H new ATOM 0 HG22 THR A 5 -9.287 -3.284 4.571 1.00 0.65 H new ATOM 0 HG23 THR A 5 -9.507 -4.518 3.307 1.00 0.65 H new ATOM 72 N PRO A 6 -5.273 -1.912 3.737 1.00 0.42 N ATOM 73 CA PRO A 6 -3.865 -1.497 3.803 1.00 0.54 C ATOM 74 C PRO A 6 -2.915 -2.684 3.721 1.00 0.54 C ATOM 75 O PRO A 6 -1.970 -2.689 2.930 1.00 0.67 O ATOM 76 CB PRO A 6 -3.761 -0.816 5.167 1.00 0.64 C ATOM 77 CG PRO A 6 -5.145 -0.408 5.497 1.00 0.74 C ATOM 78 CD PRO A 6 -6.016 -1.471 4.923 1.00 0.50 C ATOM 0 HA PRO A 6 -3.586 -0.851 2.971 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.360 -1.496 5.918 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.094 0.045 5.129 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -5.284 -0.325 6.575 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.380 0.567 5.069 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.171 -2.288 5.628 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -7.001 -1.086 4.660 1.00 0.50 H new ATOM 86 N LYS A 7 -3.190 -3.702 4.529 1.00 0.50 N ATOM 87 CA LYS A 7 -2.404 -4.926 4.524 1.00 0.64 C ATOM 88 C LYS A 7 -2.433 -5.576 3.142 1.00 0.56 C ATOM 89 O LYS A 7 -1.498 -6.272 2.750 1.00 0.65 O ATOM 90 CB LYS A 7 -2.940 -5.904 5.576 1.00 0.84 C ATOM 91 CG LYS A 7 -2.177 -7.223 5.642 1.00 1.56 C ATOM 92 CD LYS A 7 -0.729 -7.020 6.068 1.00 1.95 C ATOM 93 CE LYS A 7 0.050 -8.320 5.992 1.00 2.39 C ATOM 94 NZ LYS A 7 1.446 -8.166 6.473 1.00 3.13 N ATOM 0 H LYS A 7 -3.958 -3.701 5.200 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.372 -4.674 4.768 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.903 -5.425 6.555 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -3.988 -6.113 5.363 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -2.672 -7.894 6.344 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -2.204 -7.707 4.666 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.260 -6.273 5.428 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.697 -6.632 7.086 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -0.456 -9.080 6.587 1.00 2.39 H new ATOM 0 HE3 LYS A 7 0.060 -8.676 4.962 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 1.940 -9.079 6.403 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 1.938 -7.460 5.889 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 1.439 -7.851 7.464 1.00 3.13 H new ATOM 108 N ASP A 8 -3.502 -5.316 2.396 1.00 0.46 N ATOM 109 CA ASP A 8 -3.682 -5.924 1.084 1.00 0.49 C ATOM 110 C ASP A 8 -2.726 -5.329 0.052 1.00 0.46 C ATOM 111 O ASP A 8 -2.361 -5.993 -0.913 1.00 0.56 O ATOM 112 CB ASP A 8 -5.133 -5.772 0.618 1.00 0.55 C ATOM 113 CG ASP A 8 -5.412 -6.466 -0.693 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.259 -7.706 -0.766 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.800 -5.777 -1.658 1.00 1.29 O ATOM 0 H ASP A 8 -4.256 -4.689 2.678 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.450 -6.985 1.177 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.798 -6.174 1.383 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.366 -4.712 0.518 1.00 0.55 H new ATOM 120 N CYS A 9 -2.303 -4.090 0.264 1.00 0.45 N ATOM 121 CA CYS A 9 -1.353 -3.460 -0.635 1.00 0.47 C ATOM 122 C CYS A 9 0.045 -3.446 -0.064 1.00 0.40 C ATOM 123 O CYS A 9 0.957 -2.949 -0.703 1.00 0.41 O ATOM 124 CB CYS A 9 -1.766 -2.032 -1.000 1.00 0.59 C ATOM 125 SG CYS A 9 -2.667 -1.132 0.297 1.00 1.03 S ATOM 0 H CYS A 9 -2.602 -3.507 1.046 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.355 -4.067 -1.541 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.871 -1.466 -1.257 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -2.388 -2.068 -1.894 1.00 0.59 H new ATOM 130 N ALA A 10 0.235 -4.015 1.112 1.00 0.43 N ATOM 131 CA ALA A 10 1.550 -4.002 1.738 1.00 0.46 C ATOM 132 C ALA A 10 2.579 -4.735 0.881 1.00 0.40 C ATOM 133 O ALA A 10 3.775 -4.453 0.953 1.00 0.43 O ATOM 134 CB ALA A 10 1.484 -4.596 3.135 1.00 0.59 C ATOM 0 H ALA A 10 -0.492 -4.487 1.650 1.00 0.43 H new ATOM 0 HA ALA A 10 1.871 -2.964 1.823 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.476 -4.577 3.586 1.00 0.59 H new ATOM 0 HB2 ALA A 10 0.797 -4.012 3.747 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.132 -5.626 3.076 1.00 0.59 H new ATOM 140 N ASP A 11 2.111 -5.659 0.058 1.00 0.42 N ATOM 141 CA ASP A 11 2.991 -6.334 -0.876 1.00 0.47 C ATOM 142 C ASP A 11 3.156 -5.490 -2.142 1.00 0.41 C ATOM 143 O ASP A 11 4.277 -5.204 -2.539 1.00 0.42 O ATOM 144 CB ASP A 11 2.478 -7.730 -1.225 1.00 0.64 C ATOM 145 CG ASP A 11 3.469 -8.500 -2.077 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.403 -9.105 -1.509 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.320 -8.506 -3.314 1.00 0.89 O ATOM 0 H ASP A 11 1.136 -5.955 0.019 1.00 0.42 H new ATOM 0 HA ASP A 11 3.963 -6.454 -0.397 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.281 -8.284 -0.307 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.530 -7.646 -1.757 1.00 0.64 H new ATOM 152 N PRO A 12 2.045 -5.115 -2.821 1.00 0.43 N ATOM 153 CA PRO A 12 2.059 -4.122 -3.901 1.00 0.49 C ATOM 154 C PRO A 12 2.953 -2.913 -3.622 1.00 0.41 C ATOM 155 O PRO A 12 3.741 -2.527 -4.470 1.00 0.47 O ATOM 156 CB PRO A 12 0.601 -3.683 -3.993 1.00 0.62 C ATOM 157 CG PRO A 12 -0.191 -4.853 -3.528 1.00 0.65 C ATOM 158 CD PRO A 12 0.702 -5.707 -2.670 1.00 0.53 C ATOM 0 HA PRO A 12 2.465 -4.551 -4.817 1.00 0.49 H new ATOM 0 HB2 PRO A 12 0.413 -2.808 -3.370 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.336 -3.410 -5.014 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -1.062 -4.523 -2.961 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.562 -5.424 -4.379 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.379 -5.696 -1.629 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.689 -6.747 -2.997 1.00 0.53 H new ATOM 166 N CYS A 13 2.821 -2.309 -2.453 1.00 0.36 N ATOM 167 CA CYS A 13 3.674 -1.195 -2.066 1.00 0.37 C ATOM 168 C CYS A 13 5.128 -1.632 -1.936 1.00 0.31 C ATOM 169 O CYS A 13 6.043 -0.889 -2.288 1.00 0.39 O ATOM 170 CB CYS A 13 3.159 -0.618 -0.762 1.00 0.44 C ATOM 171 SG CYS A 13 1.422 -0.076 -0.843 1.00 1.49 S ATOM 0 H CYS A 13 2.128 -2.572 -1.752 1.00 0.36 H new ATOM 0 HA CYS A 13 3.642 -0.429 -2.841 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.261 -1.367 0.023 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.783 0.229 -0.477 1.00 0.44 H new ATOM 176 N ARG A 14 5.342 -2.839 -1.453 1.00 0.25 N ATOM 177 CA ARG A 14 6.674 -3.421 -1.425 1.00 0.29 C ATOM 178 C ARG A 14 7.160 -3.735 -2.854 1.00 0.35 C ATOM 179 O ARG A 14 8.338 -4.002 -3.077 1.00 0.44 O ATOM 180 CB ARG A 14 6.683 -4.678 -0.552 1.00 0.36 C ATOM 181 CG ARG A 14 8.054 -5.298 -0.370 1.00 0.53 C ATOM 182 CD ARG A 14 8.014 -6.471 0.585 1.00 0.98 C ATOM 183 NE ARG A 14 7.127 -7.537 0.127 1.00 1.37 N ATOM 184 CZ ARG A 14 7.267 -8.817 0.472 1.00 2.12 C ATOM 185 NH1 ARG A 14 8.296 -9.194 1.220 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.393 -9.722 0.053 1.00 2.88 N ATOM 0 H ARG A 14 4.610 -3.440 -1.073 1.00 0.25 H new ATOM 0 HA ARG A 14 7.363 -2.697 -0.990 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.276 -4.429 0.428 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.017 -5.419 -0.995 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.436 -5.628 -1.336 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.747 -4.545 0.006 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.021 -6.869 0.708 1.00 0.98 H new ATOM 0 HD3 ARG A 14 7.685 -6.126 1.565 1.00 0.98 H new ATOM 0 HE ARG A 14 6.356 -7.288 -0.493 1.00 1.37 H new ATOM 0 HH11 ARG A 14 8.980 -8.504 1.531 1.00 2.66 H new ATOM 0 HH12 ARG A 14 8.403 -10.173 1.484 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.609 -9.440 -0.536 1.00 2.88 H new ATOM 0 HH22 ARG A 14 6.504 -10.700 0.320 1.00 2.88 H new ATOM 200 N LYS A 15 6.245 -3.704 -3.813 1.00 0.38 N ATOM 201 CA LYS A 15 6.611 -3.804 -5.220 1.00 0.49 C ATOM 202 C LYS A 15 6.808 -2.405 -5.798 1.00 0.55 C ATOM 203 O LYS A 15 7.670 -2.176 -6.650 1.00 0.65 O ATOM 204 CB LYS A 15 5.518 -4.531 -6.004 1.00 0.59 C ATOM 205 CG LYS A 15 5.300 -5.980 -5.599 1.00 1.29 C ATOM 206 CD LYS A 15 6.509 -6.843 -5.922 1.00 1.63 C ATOM 207 CE LYS A 15 6.182 -8.325 -5.835 1.00 2.43 C ATOM 208 NZ LYS A 15 5.741 -8.736 -4.474 1.00 3.13 N ATOM 0 H LYS A 15 5.244 -3.610 -3.643 1.00 0.38 H new ATOM 0 HA LYS A 15 7.539 -4.369 -5.302 1.00 0.49 H new ATOM 0 HB2 LYS A 15 4.580 -3.989 -5.881 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.768 -4.498 -7.064 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.091 -6.032 -4.530 1.00 1.29 H new ATOM 0 HG3 LYS A 15 4.424 -6.374 -6.114 1.00 1.29 H new ATOM 0 HD2 LYS A 15 6.867 -6.608 -6.924 1.00 1.63 H new ATOM 0 HD3 LYS A 15 7.319 -6.608 -5.231 1.00 1.63 H new ATOM 0 HE2 LYS A 15 5.398 -8.563 -6.554 1.00 2.43 H new ATOM 0 HE3 LYS A 15 7.061 -8.904 -6.118 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.743 -9.774 -4.407 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 6.391 -8.342 -3.765 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.780 -8.380 -4.298 1.00 3.13 H new ATOM 222 N GLU A 16 5.981 -1.483 -5.323 1.00 0.55 N ATOM 223 CA GLU A 16 6.017 -0.095 -5.738 1.00 0.69 C ATOM 224 C GLU A 16 7.304 0.556 -5.292 1.00 0.69 C ATOM 225 O GLU A 16 8.162 0.916 -6.098 1.00 0.82 O ATOM 226 CB GLU A 16 4.870 0.661 -5.090 1.00 0.78 C ATOM 227 CG GLU A 16 4.183 1.657 -6.013 1.00 1.06 C ATOM 228 CD GLU A 16 3.485 2.774 -5.261 1.00 1.90 C ATOM 229 OE1 GLU A 16 4.173 3.686 -4.762 1.00 2.52 O ATOM 230 OE2 GLU A 16 2.241 2.727 -5.144 1.00 2.59 O ATOM 0 H GLU A 16 5.259 -1.685 -4.631 1.00 0.55 H new ATOM 0 HA GLU A 16 5.939 -0.064 -6.825 1.00 0.69 H new ATOM 0 HB2 GLU A 16 4.131 -0.057 -4.733 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.247 1.192 -4.216 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.922 2.087 -6.689 1.00 1.06 H new ATOM 0 HG3 GLU A 16 3.455 1.131 -6.630 1.00 1.06 H new ATOM 237 N THR A 17 7.410 0.706 -3.987 1.00 0.61 N ATOM 238 CA THR A 17 8.512 1.429 -3.389 1.00 0.70 C ATOM 239 C THR A 17 9.507 0.458 -2.793 1.00 0.60 C ATOM 240 O THR A 17 10.698 0.747 -2.670 1.00 0.74 O ATOM 241 CB THR A 17 8.002 2.380 -2.289 1.00 0.83 C ATOM 242 OG1 THR A 17 7.351 1.641 -1.247 1.00 1.42 O ATOM 243 CG2 THR A 17 7.032 3.393 -2.868 1.00 1.43 C ATOM 0 H THR A 17 6.739 0.333 -3.316 1.00 0.61 H new ATOM 0 HA THR A 17 8.999 2.016 -4.167 1.00 0.70 H new ATOM 0 HB THR A 17 8.862 2.905 -1.873 1.00 0.83 H new ATOM 0 HG1 THR A 17 7.186 2.231 -0.482 1.00 1.42 H new ATOM 0 HG21 THR A 17 6.683 4.056 -2.076 1.00 1.43 H new ATOM 0 HG22 THR A 17 7.535 3.980 -3.637 1.00 1.43 H new ATOM 0 HG23 THR A 17 6.181 2.872 -3.307 1.00 1.43 H new ATOM 251 N GLY A 18 8.995 -0.695 -2.437 1.00 0.47 N ATOM 252 CA GLY A 18 9.807 -1.703 -1.813 1.00 0.48 C ATOM 253 C GLY A 18 9.587 -1.748 -0.317 1.00 0.49 C ATOM 254 O GLY A 18 10.115 -2.619 0.370 1.00 0.69 O ATOM 0 H GLY A 18 8.018 -0.956 -2.570 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.575 -2.677 -2.245 1.00 0.48 H new ATOM 0 HA3 GLY A 18 10.858 -1.504 -2.021 1.00 0.48 H new ATOM 258 N CYS A 19 8.796 -0.808 0.163 1.00 0.44 N ATOM 259 CA CYS A 19 8.450 -0.744 1.567 1.00 0.51 C ATOM 260 C CYS A 19 7.138 -1.481 1.803 1.00 0.38 C ATOM 261 O CYS A 19 6.124 -1.155 1.191 1.00 0.33 O ATOM 262 CB CYS A 19 8.315 0.710 1.994 1.00 0.69 C ATOM 263 SG CYS A 19 9.767 1.731 1.644 1.00 1.17 S ATOM 0 H CYS A 19 8.378 -0.072 -0.406 1.00 0.44 H new ATOM 0 HA CYS A 19 9.235 -1.216 2.157 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.451 1.145 1.491 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.112 0.744 3.064 1.00 0.69 H new ATOM 0 HG CYS A 19 9.605 2.910 2.167 1.00 1.17 H new ATOM 269 N PRO A 20 7.136 -2.482 2.695 1.00 0.39 N ATOM 270 CA PRO A 20 5.941 -3.284 2.979 1.00 0.35 C ATOM 271 C PRO A 20 4.955 -2.549 3.888 1.00 0.29 C ATOM 272 O PRO A 20 4.399 -3.127 4.828 1.00 0.37 O ATOM 273 CB PRO A 20 6.513 -4.512 3.682 1.00 0.48 C ATOM 274 CG PRO A 20 7.740 -4.011 4.366 1.00 0.55 C ATOM 275 CD PRO A 20 8.298 -2.920 3.489 1.00 0.53 C ATOM 0 HA PRO A 20 5.372 -3.517 2.079 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.802 -4.928 4.396 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.750 -5.303 2.970 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.503 -3.629 5.359 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.466 -4.813 4.498 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.710 -2.102 4.080 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.102 -3.290 2.852 1.00 0.53 H new ATOM 283 N TYR A 21 4.756 -1.270 3.608 1.00 0.26 N ATOM 284 CA TYR A 21 3.834 -0.443 4.343 1.00 0.27 C ATOM 285 C TYR A 21 2.968 0.336 3.380 1.00 0.37 C ATOM 286 O TYR A 21 3.183 0.309 2.168 1.00 0.60 O ATOM 287 CB TYR A 21 4.578 0.521 5.248 1.00 0.44 C ATOM 288 CG TYR A 21 5.280 -0.129 6.413 1.00 0.49 C ATOM 289 CD1 TYR A 21 4.583 -0.499 7.553 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.645 -0.365 6.367 1.00 0.60 C ATOM 291 CE1 TYR A 21 5.230 -1.097 8.617 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.299 -0.961 7.426 1.00 0.78 C ATOM 293 CZ TYR A 21 6.559 -1.329 8.562 1.00 1.14 C ATOM 294 OH TYR A 21 7.237 -1.915 9.603 1.00 1.51 O ATOM 0 H TYR A 21 5.239 -0.780 2.855 1.00 0.26 H new ATOM 0 HA TYR A 21 3.209 -1.089 4.960 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.314 1.063 4.654 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.872 1.258 5.631 1.00 0.44 H new ATOM 0 HD1 TYR A 21 3.520 -0.317 7.610 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.205 -0.078 5.489 1.00 0.60 H new ATOM 0 HE1 TYR A 21 4.671 -1.380 9.496 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.363 -1.142 7.382 1.00 0.78 H new ATOM 0 HH TYR A 21 8.185 -1.997 9.371 1.00 1.51 H new ATOM 304 N GLY A 22 2.033 1.072 3.931 1.00 0.39 N ATOM 305 CA GLY A 22 1.077 1.783 3.130 1.00 0.50 C ATOM 306 C GLY A 22 -0.314 1.662 3.682 1.00 0.45 C ATOM 307 O GLY A 22 -0.658 0.664 4.320 1.00 0.57 O ATOM 0 H GLY A 22 1.917 1.192 4.937 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.357 2.835 3.078 1.00 0.50 H new ATOM 0 HA3 GLY A 22 1.098 1.397 2.111 1.00 0.50 H new ATOM 311 N LYS A 23 -1.125 2.673 3.450 1.00 0.42 N ATOM 312 CA LYS A 23 -2.500 2.667 3.916 1.00 0.42 C ATOM 313 C LYS A 23 -3.422 2.744 2.723 1.00 0.40 C ATOM 314 O LYS A 23 -3.202 3.534 1.814 1.00 0.54 O ATOM 315 CB LYS A 23 -2.793 3.852 4.828 1.00 0.52 C ATOM 316 CG LYS A 23 -3.750 3.531 5.966 1.00 0.71 C ATOM 317 CD LYS A 23 -3.101 2.648 7.017 1.00 1.57 C ATOM 318 CE LYS A 23 -1.898 3.331 7.653 1.00 2.04 C ATOM 319 NZ LYS A 23 -2.263 4.639 8.261 1.00 2.59 N ATOM 0 H LYS A 23 -0.856 3.514 2.939 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.659 1.749 4.481 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.855 4.216 5.247 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.212 4.662 4.231 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.088 4.458 6.429 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.634 3.032 5.568 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.831 2.402 7.788 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -2.789 1.708 6.562 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.473 2.681 8.418 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.126 3.483 6.899 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -1.492 4.961 8.881 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -2.418 5.340 7.509 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -3.134 4.531 8.819 1.00 2.59 H new ATOM 333 N CYS A 24 -4.465 1.965 2.744 1.00 0.38 N ATOM 334 CA CYS A 24 -5.367 1.895 1.613 1.00 0.35 C ATOM 335 C CYS A 24 -6.551 2.816 1.840 1.00 0.36 C ATOM 336 O CYS A 24 -7.110 2.862 2.938 1.00 0.53 O ATOM 337 CB CYS A 24 -5.833 0.455 1.411 1.00 0.51 C ATOM 338 SG CYS A 24 -7.109 0.231 0.127 1.00 0.57 S ATOM 0 H CYS A 24 -4.719 1.366 3.529 1.00 0.38 H new ATOM 0 HA CYS A 24 -4.845 2.219 0.713 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -4.969 -0.158 1.154 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.221 0.078 2.357 1.00 0.51 H new ATOM 343 N MET A 25 -6.928 3.550 0.809 1.00 0.36 N ATOM 344 CA MET A 25 -8.035 4.475 0.917 1.00 0.50 C ATOM 345 C MET A 25 -9.278 3.784 0.414 1.00 0.69 C ATOM 346 O MET A 25 -9.222 2.614 0.040 1.00 0.93 O ATOM 347 CB MET A 25 -7.757 5.759 0.135 1.00 0.68 C ATOM 348 CG MET A 25 -8.284 7.023 0.796 1.00 1.00 C ATOM 349 SD MET A 25 -7.523 7.331 2.402 1.00 2.05 S ATOM 350 CE MET A 25 -8.327 8.861 2.868 1.00 2.34 C ATOM 0 H MET A 25 -6.484 3.522 -0.109 1.00 0.36 H new ATOM 0 HA MET A 25 -8.174 4.767 1.958 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.681 5.859 -0.006 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.201 5.670 -0.856 1.00 0.68 H new ATOM 0 HG2 MET A 25 -8.101 7.875 0.141 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.364 6.942 0.919 1.00 1.00 H new ATOM 0 HE1 MET A 25 -7.961 9.182 3.843 1.00 2.34 H new ATOM 0 HE2 MET A 25 -8.106 9.629 2.126 1.00 2.34 H new ATOM 0 HE3 MET A 25 -9.405 8.705 2.919 1.00 2.34 H new ATOM 360 N ASN A 26 -10.381 4.508 0.414 1.00 0.73 N ATOM 361 CA ASN A 26 -11.694 3.952 0.085 1.00 0.98 C ATOM 362 C ASN A 26 -11.661 3.003 -1.108 1.00 0.94 C ATOM 363 O ASN A 26 -12.372 1.996 -1.125 1.00 1.33 O ATOM 364 CB ASN A 26 -12.698 5.080 -0.145 1.00 1.24 C ATOM 365 CG ASN A 26 -14.119 4.581 -0.332 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.844 4.355 0.633 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.540 4.441 -1.578 1.00 2.59 N ATOM 0 H ASN A 26 -10.399 5.502 0.642 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.010 3.353 0.940 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.668 5.764 0.703 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.400 5.650 -1.025 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.496 4.136 -1.762 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.909 4.638 -2.355 1.00 2.59 H new ATOM 374 N ARG A 27 -10.840 3.306 -2.104 1.00 0.67 N ATOM 375 CA ARG A 27 -10.701 2.414 -3.246 1.00 0.69 C ATOM 376 C ARG A 27 -9.256 2.379 -3.760 1.00 0.73 C ATOM 377 O ARG A 27 -8.954 1.669 -4.723 1.00 0.99 O ATOM 378 CB ARG A 27 -11.657 2.856 -4.360 1.00 0.81 C ATOM 379 CG ARG A 27 -11.817 1.858 -5.502 1.00 1.34 C ATOM 380 CD ARG A 27 -12.507 0.577 -5.053 1.00 1.23 C ATOM 381 NE ARG A 27 -11.588 -0.369 -4.428 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.980 -1.520 -3.883 1.00 1.31 C ATOM 383 NH1 ARG A 27 -13.266 -1.827 -3.817 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.086 -2.367 -3.389 1.00 1.65 N ATOM 0 H ARG A 27 -10.268 4.150 -2.145 1.00 0.67 H new ATOM 0 HA ARG A 27 -10.957 1.404 -2.927 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.637 3.046 -3.923 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.302 3.801 -4.770 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -12.393 2.317 -6.305 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -10.836 1.616 -5.911 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.301 0.825 -4.349 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.980 0.103 -5.913 1.00 1.23 H new ATOM 0 HE ARG A 27 -10.595 -0.137 -4.407 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -13.964 -1.181 -4.185 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -13.559 -2.710 -3.398 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.093 -2.139 -3.425 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.392 -3.247 -2.973 1.00 1.65 H new ATOM 398 N LYS A 28 -8.350 3.127 -3.119 1.00 0.61 N ATOM 399 CA LYS A 28 -6.987 3.255 -3.632 1.00 0.68 C ATOM 400 C LYS A 28 -5.983 3.354 -2.495 1.00 0.63 C ATOM 401 O LYS A 28 -6.163 4.125 -1.572 1.00 1.05 O ATOM 402 CB LYS A 28 -6.811 4.494 -4.506 1.00 0.84 C ATOM 403 CG LYS A 28 -7.866 4.710 -5.588 1.00 1.18 C ATOM 404 CD LYS A 28 -9.095 5.428 -5.047 1.00 1.79 C ATOM 405 CE LYS A 28 -10.118 5.704 -6.141 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.617 6.678 -7.143 1.00 1.65 N ATOM 0 H LYS A 28 -8.534 3.644 -2.259 1.00 0.61 H new ATOM 0 HA LYS A 28 -6.810 2.360 -4.229 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.799 5.371 -3.859 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -5.834 4.439 -4.986 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -7.436 5.291 -6.404 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -8.162 3.747 -6.004 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -9.554 4.823 -4.265 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -8.793 6.369 -4.587 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -10.374 4.770 -6.641 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -11.034 6.086 -5.691 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -10.397 6.965 -7.768 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -9.239 7.515 -6.655 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -8.864 6.238 -7.709 1.00 1.65 H new ATOM 420 N CYS A 29 -4.904 2.624 -2.610 1.00 0.58 N ATOM 421 CA CYS A 29 -3.897 2.552 -1.559 1.00 0.56 C ATOM 422 C CYS A 29 -2.864 3.657 -1.711 1.00 0.50 C ATOM 423 O CYS A 29 -2.550 4.093 -2.822 1.00 0.56 O ATOM 424 CB CYS A 29 -3.185 1.198 -1.585 1.00 0.83 C ATOM 425 SG CYS A 29 -2.243 0.813 -0.069 1.00 1.23 S ATOM 0 H CYS A 29 -4.690 2.059 -3.432 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.413 2.676 -0.607 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -3.925 0.415 -1.747 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.505 1.175 -2.437 1.00 0.83 H new ATOM 430 N LYS A 30 -2.353 4.110 -0.587 1.00 0.51 N ATOM 431 CA LYS A 30 -1.231 5.025 -0.562 1.00 0.56 C ATOM 432 C LYS A 30 -0.123 4.406 0.240 1.00 0.62 C ATOM 433 O LYS A 30 -0.249 4.189 1.445 1.00 0.90 O ATOM 434 CB LYS A 30 -1.587 6.350 0.058 1.00 0.66 C ATOM 435 CG LYS A 30 -0.632 7.479 -0.294 1.00 0.79 C ATOM 436 CD LYS A 30 -0.865 7.991 -1.707 1.00 1.31 C ATOM 437 CE LYS A 30 -2.261 8.573 -1.863 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.519 9.678 -0.895 1.00 2.72 N ATOM 0 H LYS A 30 -2.703 3.855 0.336 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.928 5.207 -1.593 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.593 6.628 -0.258 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.613 6.236 1.142 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -0.758 8.297 0.415 1.00 0.79 H new ATOM 0 HG3 LYS A 30 0.396 7.130 -0.198 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -0.123 8.752 -1.947 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.727 7.177 -2.418 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.387 8.945 -2.880 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -3.000 7.785 -1.719 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -3.372 10.199 -1.183 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -2.660 9.281 0.056 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -1.705 10.325 -0.882 1.00 2.72 H new ATOM 452 N CYS A 31 0.947 4.153 -0.414 1.00 0.48 N ATOM 453 CA CYS A 31 2.027 3.381 0.120 1.00 0.49 C ATOM 454 C CYS A 31 3.057 4.257 0.808 1.00 0.56 C ATOM 455 O CYS A 31 3.001 5.488 0.729 1.00 0.69 O ATOM 456 CB CYS A 31 2.675 2.634 -1.018 1.00 0.62 C ATOM 457 SG CYS A 31 1.516 1.602 -1.963 1.00 1.39 S ATOM 0 H CYS A 31 1.110 4.483 -1.365 1.00 0.48 H new ATOM 0 HA CYS A 31 1.635 2.692 0.868 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.143 3.351 -1.692 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.470 2.003 -0.621 1.00 0.62 H new ATOM 462 N ASN A 32 3.986 3.614 1.505 1.00 0.64 N ATOM 463 CA ASN A 32 5.134 4.309 2.064 1.00 0.87 C ATOM 464 C ASN A 32 6.097 4.671 0.937 1.00 1.12 C ATOM 465 O ASN A 32 7.096 3.986 0.703 1.00 1.42 O ATOM 466 CB ASN A 32 5.828 3.445 3.123 1.00 1.14 C ATOM 467 CG ASN A 32 7.011 4.135 3.776 1.00 1.58 C ATOM 468 OD1 ASN A 32 8.152 4.020 3.323 1.00 2.12 O ATOM 469 ND2 ASN A 32 6.745 4.839 4.858 1.00 1.83 N ATOM 0 H ASN A 32 3.965 2.612 1.695 1.00 0.64 H new ATOM 0 HA ASN A 32 4.800 5.223 2.555 1.00 0.87 H new ATOM 0 HB2 ASN A 32 5.105 3.173 3.892 1.00 1.14 H new ATOM 0 HB3 ASN A 32 6.166 2.517 2.661 1.00 1.14 H new ATOM 0 HD21 ASN A 32 7.498 5.315 5.355 1.00 1.83 H new ATOM 0 HD22 ASN A 32 5.786 4.908 5.199 1.00 1.83 H new ATOM 476 N ARG A 33 5.737 5.702 0.190 1.00 1.17 N ATOM 477 CA ARG A 33 6.569 6.207 -0.875 1.00 1.57 C ATOM 478 C ARG A 33 7.394 7.383 -0.368 1.00 1.90 C ATOM 479 O ARG A 33 6.846 8.406 0.048 1.00 2.03 O ATOM 480 CB ARG A 33 5.704 6.641 -2.063 1.00 1.75 C ATOM 481 CG ARG A 33 6.509 7.020 -3.296 1.00 2.23 C ATOM 482 CD ARG A 33 5.614 7.536 -4.410 1.00 2.59 C ATOM 483 NE ARG A 33 4.634 6.542 -4.855 1.00 3.11 N ATOM 484 CZ ARG A 33 3.758 6.753 -5.839 1.00 3.98 C ATOM 485 NH1 ARG A 33 3.804 7.881 -6.539 1.00 4.34 N ATOM 486 NH2 ARG A 33 2.863 5.818 -6.138 1.00 4.85 N ATOM 0 H ARG A 33 4.859 6.208 0.310 1.00 1.17 H new ATOM 0 HA ARG A 33 7.242 5.416 -1.207 1.00 1.57 H new ATOM 0 HB2 ARG A 33 5.022 5.831 -2.320 1.00 1.75 H new ATOM 0 HB3 ARG A 33 5.091 7.491 -1.764 1.00 1.75 H new ATOM 0 HG2 ARG A 33 7.241 7.784 -3.033 1.00 2.23 H new ATOM 0 HG3 ARG A 33 7.066 6.152 -3.648 1.00 2.23 H new ATOM 0 HD2 ARG A 33 5.090 8.428 -4.066 1.00 2.59 H new ATOM 0 HD3 ARG A 33 6.231 7.836 -5.257 1.00 2.59 H new ATOM 0 HE ARG A 33 4.621 5.637 -4.386 1.00 3.11 H new ATOM 0 HH11 ARG A 33 4.509 8.586 -6.324 1.00 4.34 H new ATOM 0 HH12 ARG A 33 3.134 8.042 -7.291 1.00 4.34 H new ATOM 0 HH21 ARG A 33 2.847 4.942 -5.616 1.00 4.85 H new ATOM 0 HH22 ARG A 33 2.192 5.976 -6.890 1.00 4.85 H new ATOM 500 N CYS A 34 8.704 7.232 -0.400 1.00 2.31 N ATOM 501 CA CYS A 34 9.598 8.261 0.096 1.00 2.80 C ATOM 502 C CYS A 34 10.903 8.240 -0.687 1.00 3.51 C ATOM 503 O CYS A 34 11.815 7.466 -0.323 1.00 4.11 O ATOM 504 CB CYS A 34 9.861 8.050 1.591 1.00 3.10 C ATOM 505 SG CYS A 34 10.611 9.466 2.429 1.00 3.93 S ATOM 506 OXT CYS A 34 11.005 8.985 -1.680 1.00 3.88 O ATOM 0 H CYS A 34 9.174 6.404 -0.765 1.00 2.31 H new ATOM 0 HA CYS A 34 9.130 9.236 -0.039 1.00 2.80 H new ATOM 0 HB2 CYS A 34 8.918 7.811 2.082 1.00 3.10 H new ATOM 0 HB3 CYS A 34 10.512 7.185 1.714 1.00 3.10 H new ATOM 0 HG CYS A 34 10.788 9.183 3.685 1.00 3.93 H new TER 512 CYS A 34