USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=11 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 25 MET CE :methyl -179:sc= 0 (180deg=0) USER MOD Set 1.2: A 26 ASN : amide:sc= 0.214 K(o=0.21,f=-9.3!) 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= -1.1 USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.108) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0.888 (180deg=0.888) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= -1.41! (180deg=-3.46!) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc=-0.00461 (180deg=-0.149) USER MOD Single : A 30 LYS NZ :NH3+ -174:sc=-0.00378 (180deg=-0.0892) USER MOD Single : A 32 ASN : amide:sc= 0.241 X(o=0.24,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.732 -2.743 -8.526 1.00 2.00 N ATOM 2 CA ALA A 1 -3.022 -3.320 -7.197 1.00 1.43 C ATOM 3 C ALA A 1 -4.243 -2.646 -6.576 1.00 1.28 C ATOM 4 O ALA A 1 -4.123 -1.655 -5.851 1.00 1.42 O ATOM 5 CB ALA A 1 -1.809 -3.176 -6.289 1.00 1.34 C ATOM 0 H1 ALA A 1 -1.899 -3.213 -8.934 1.00 2.00 H new ATOM 0 H2 ALA A 1 -3.550 -2.884 -9.152 1.00 2.00 H new ATOM 0 H3 ALA A 1 -2.542 -1.725 -8.429 1.00 2.00 H new ATOM 0 HA ALA A 1 -3.243 -4.381 -7.316 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -2.033 -3.604 -5.312 1.00 1.34 H new ATOM 0 HB2 ALA A 1 -0.961 -3.700 -6.729 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -1.563 -2.120 -6.175 1.00 1.34 H new ATOM 13 N SER A 2 -5.419 -3.180 -6.878 1.00 1.26 N ATOM 14 CA SER A 2 -6.657 -2.658 -6.338 1.00 1.20 C ATOM 15 C SER A 2 -6.800 -3.103 -4.882 1.00 1.05 C ATOM 16 O SER A 2 -7.005 -4.286 -4.592 1.00 1.51 O ATOM 17 CB SER A 2 -7.847 -3.138 -7.173 1.00 1.42 C ATOM 18 OG SER A 2 -8.951 -2.255 -7.047 1.00 1.94 O ATOM 0 H SER A 2 -5.537 -3.980 -7.499 1.00 1.26 H new ATOM 0 HA SER A 2 -6.639 -1.569 -6.376 1.00 1.20 H new ATOM 0 HB2 SER A 2 -7.554 -3.211 -8.220 1.00 1.42 H new ATOM 0 HB3 SER A 2 -8.139 -4.138 -6.853 1.00 1.42 H new ATOM 0 HG SER A 2 -9.697 -2.584 -7.591 1.00 1.94 H new ATOM 24 N CYS A 3 -6.670 -2.141 -3.983 1.00 0.70 N ATOM 25 CA CYS A 3 -6.612 -2.414 -2.552 1.00 0.56 C ATOM 26 C CYS A 3 -7.919 -2.930 -1.989 1.00 0.61 C ATOM 27 O CYS A 3 -9.010 -2.681 -2.503 1.00 0.78 O ATOM 28 CB CYS A 3 -6.205 -1.156 -1.792 1.00 0.61 C ATOM 29 SG CYS A 3 -6.389 -1.230 0.006 1.00 1.11 S ATOM 0 H CYS A 3 -6.602 -1.152 -4.221 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.867 -3.199 -2.422 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.163 -0.936 -2.023 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.798 -0.321 -2.165 1.00 0.61 H new ATOM 34 N ARG A 4 -7.754 -3.645 -0.911 1.00 0.59 N ATOM 35 CA ARG A 4 -8.840 -4.141 -0.091 1.00 0.69 C ATOM 36 C ARG A 4 -8.655 -3.639 1.325 1.00 0.61 C ATOM 37 O ARG A 4 -9.612 -3.402 2.058 1.00 0.77 O ATOM 38 CB ARG A 4 -8.822 -5.661 -0.094 1.00 0.84 C ATOM 39 CG ARG A 4 -10.014 -6.293 0.589 1.00 1.19 C ATOM 40 CD ARG A 4 -9.858 -7.798 0.680 1.00 1.97 C ATOM 41 NE ARG A 4 -8.642 -8.180 1.396 1.00 2.75 N ATOM 42 CZ ARG A 4 -8.169 -9.425 1.437 1.00 3.73 C ATOM 43 NH1 ARG A 4 -8.791 -10.400 0.784 1.00 4.13 N ATOM 44 NH2 ARG A 4 -7.064 -9.693 2.123 1.00 4.64 N ATOM 0 H ARG A 4 -6.833 -3.911 -0.562 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.793 -3.790 -0.487 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.780 -6.011 -1.125 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -7.911 -6.004 0.397 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -10.127 -5.875 1.589 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -10.923 -6.051 0.038 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.725 -8.222 1.186 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -9.836 -8.222 -0.324 1.00 1.97 H new ATOM 0 HE ARG A 4 -8.127 -7.453 1.892 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -9.635 -10.197 0.248 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -8.425 -11.351 0.819 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -6.577 -8.946 2.618 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -6.702 -10.646 2.155 1.00 4.64 H new ATOM 58 N THR A 5 -7.394 -3.470 1.674 1.00 0.46 N ATOM 59 CA THR A 5 -6.965 -3.076 3.005 1.00 0.40 C ATOM 60 C THR A 5 -5.581 -2.419 2.927 1.00 0.34 C ATOM 61 O THR A 5 -4.858 -2.650 1.965 1.00 0.41 O ATOM 62 CB THR A 5 -6.900 -4.294 3.955 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.483 -5.461 3.227 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.242 -4.554 4.616 1.00 0.65 C ATOM 0 H THR A 5 -6.619 -3.606 1.025 1.00 0.46 H new ATOM 0 HA THR A 5 -7.693 -2.368 3.401 1.00 0.40 H new ATOM 0 HB THR A 5 -6.175 -4.071 4.737 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.442 -6.229 3.835 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.161 -5.417 5.277 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.538 -3.679 5.195 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.992 -4.753 3.851 1.00 0.65 H new ATOM 72 N PRO A 6 -5.185 -1.598 3.909 1.00 0.42 N ATOM 73 CA PRO A 6 -3.893 -0.912 3.896 1.00 0.54 C ATOM 74 C PRO A 6 -2.738 -1.890 3.693 1.00 0.54 C ATOM 75 O PRO A 6 -1.804 -1.623 2.934 1.00 0.67 O ATOM 76 CB PRO A 6 -3.820 -0.258 5.283 1.00 0.64 C ATOM 77 CG PRO A 6 -4.885 -0.903 6.083 1.00 0.74 C ATOM 78 CD PRO A 6 -5.946 -1.268 5.103 1.00 0.50 C ATOM 0 HA PRO A 6 -3.810 -0.195 3.079 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.841 -0.411 5.738 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -3.976 0.819 5.218 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.508 -1.785 6.601 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.270 -0.225 6.845 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.542 -2.113 5.449 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.635 -0.442 4.927 1.00 0.50 H new ATOM 86 N LYS A 7 -2.829 -3.038 4.351 1.00 0.50 N ATOM 87 CA LYS A 7 -1.809 -4.056 4.235 1.00 0.64 C ATOM 88 C LYS A 7 -2.047 -4.958 3.027 1.00 0.56 C ATOM 89 O LYS A 7 -1.288 -5.902 2.801 1.00 0.65 O ATOM 90 CB LYS A 7 -1.732 -4.905 5.507 1.00 0.84 C ATOM 91 CG LYS A 7 -1.212 -4.152 6.721 1.00 1.56 C ATOM 92 CD LYS A 7 -0.859 -5.105 7.854 1.00 1.95 C ATOM 93 CE LYS A 7 -2.085 -5.820 8.400 1.00 2.39 C ATOM 94 NZ LYS A 7 -3.018 -4.885 9.083 1.00 3.13 N ATOM 0 H LYS A 7 -3.602 -3.282 4.970 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.859 -3.539 4.095 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.725 -5.295 5.732 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -1.087 -5.763 5.320 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.332 -3.573 6.443 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -1.966 -3.442 7.062 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -0.139 -5.841 7.497 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.375 -4.550 8.658 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -2.606 -6.320 7.584 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -1.771 -6.594 9.100 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -3.749 -5.429 9.584 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -2.490 -4.304 9.765 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -3.468 -4.267 8.378 1.00 3.13 H new ATOM 108 N ASP A 8 -3.088 -4.675 2.243 1.00 0.46 N ATOM 109 CA ASP A 8 -3.341 -5.466 1.038 1.00 0.49 C ATOM 110 C ASP A 8 -2.291 -5.144 -0.009 1.00 0.46 C ATOM 111 O ASP A 8 -1.810 -6.022 -0.725 1.00 0.56 O ATOM 112 CB ASP A 8 -4.748 -5.216 0.485 1.00 0.55 C ATOM 113 CG ASP A 8 -5.044 -6.026 -0.753 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.461 -7.197 -0.629 1.00 1.12 O ATOM 115 OD2 ASP A 8 -4.870 -5.492 -1.866 1.00 1.29 O ATOM 0 H ASP A 8 -3.755 -3.923 2.414 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.279 -6.522 1.300 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.483 -5.455 1.254 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.860 -4.156 0.255 1.00 0.55 H new ATOM 120 N CYS A 9 -1.906 -3.880 -0.069 1.00 0.45 N ATOM 121 CA CYS A 9 -0.885 -3.440 -0.997 1.00 0.47 C ATOM 122 C CYS A 9 0.478 -3.454 -0.343 1.00 0.40 C ATOM 123 O CYS A 9 1.446 -2.991 -0.931 1.00 0.41 O ATOM 124 CB CYS A 9 -1.161 -2.027 -1.482 1.00 0.59 C ATOM 125 SG CYS A 9 -2.874 -1.714 -1.994 1.00 1.03 S ATOM 0 H CYS A 9 -2.289 -3.139 0.518 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.902 -4.130 -1.841 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.902 -1.329 -0.686 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.501 -1.812 -2.322 1.00 0.59 H new ATOM 130 N ALA A 10 0.570 -3.999 0.854 1.00 0.43 N ATOM 131 CA ALA A 10 1.835 -4.008 1.580 1.00 0.46 C ATOM 132 C ALA A 10 2.892 -4.804 0.827 1.00 0.40 C ATOM 133 O ALA A 10 4.085 -4.531 0.932 1.00 0.43 O ATOM 134 CB ALA A 10 1.648 -4.560 2.982 1.00 0.59 C ATOM 0 H ALA A 10 -0.207 -4.440 1.346 1.00 0.43 H new ATOM 0 HA ALA A 10 2.182 -2.978 1.661 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.604 -4.557 3.505 1.00 0.59 H new ATOM 0 HB2 ALA A 10 0.936 -3.939 3.525 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.269 -5.580 2.924 1.00 0.59 H new ATOM 140 N ASP A 11 2.445 -5.770 0.044 1.00 0.42 N ATOM 141 CA ASP A 11 3.360 -6.587 -0.730 1.00 0.47 C ATOM 142 C ASP A 11 3.737 -5.872 -2.031 1.00 0.41 C ATOM 143 O ASP A 11 4.921 -5.776 -2.357 1.00 0.42 O ATOM 144 CB ASP A 11 2.761 -7.965 -1.015 1.00 0.64 C ATOM 145 CG ASP A 11 3.797 -8.938 -1.533 1.00 0.79 C ATOM 146 OD1 ASP A 11 4.744 -9.261 -0.792 1.00 0.96 O ATOM 147 OD2 ASP A 11 3.674 -9.374 -2.695 1.00 0.89 O ATOM 0 H ASP A 11 1.460 -6.006 -0.072 1.00 0.42 H new ATOM 0 HA ASP A 11 4.266 -6.738 -0.144 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.315 -8.362 -0.103 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.958 -7.867 -1.746 1.00 0.64 H new ATOM 152 N PRO A 12 2.751 -5.346 -2.797 1.00 0.43 N ATOM 153 CA PRO A 12 3.035 -4.499 -3.958 1.00 0.49 C ATOM 154 C PRO A 12 3.865 -3.276 -3.588 1.00 0.41 C ATOM 155 O PRO A 12 4.736 -2.862 -4.341 1.00 0.47 O ATOM 156 CB PRO A 12 1.654 -4.066 -4.450 1.00 0.62 C ATOM 157 CG PRO A 12 0.722 -5.103 -3.941 1.00 0.65 C ATOM 158 CD PRO A 12 1.299 -5.565 -2.636 1.00 0.53 C ATOM 0 HA PRO A 12 3.617 -5.033 -4.709 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.391 -3.079 -4.070 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.623 -4.007 -5.538 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.279 -4.695 -3.803 1.00 0.65 H new ATOM 0 HG3 PRO A 12 0.635 -5.931 -4.645 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.899 -4.995 -1.797 1.00 0.53 H new ATOM 0 HD3 PRO A 12 1.071 -6.614 -2.446 1.00 0.53 H new ATOM 166 N CYS A 13 3.607 -2.708 -2.421 1.00 0.36 N ATOM 167 CA CYS A 13 4.358 -1.559 -1.953 1.00 0.37 C ATOM 168 C CYS A 13 5.791 -1.945 -1.620 1.00 0.31 C ATOM 169 O CYS A 13 6.705 -1.128 -1.712 1.00 0.39 O ATOM 170 CB CYS A 13 3.667 -0.941 -0.745 1.00 0.44 C ATOM 171 SG CYS A 13 2.151 -0.022 -1.160 1.00 1.49 S ATOM 0 H CYS A 13 2.880 -3.027 -1.780 1.00 0.36 H new ATOM 0 HA CYS A 13 4.392 -0.818 -2.751 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.420 -1.731 -0.035 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.363 -0.269 -0.244 1.00 0.44 H new ATOM 176 N ARG A 14 5.990 -3.200 -1.250 1.00 0.25 N ATOM 177 CA ARG A 14 7.329 -3.731 -1.043 1.00 0.29 C ATOM 178 C ARG A 14 8.057 -3.866 -2.377 1.00 0.35 C ATOM 179 O ARG A 14 9.283 -3.893 -2.437 1.00 0.44 O ATOM 180 CB ARG A 14 7.266 -5.085 -0.319 1.00 0.36 C ATOM 181 CG ARG A 14 8.621 -5.759 -0.141 1.00 0.53 C ATOM 182 CD ARG A 14 8.489 -7.139 0.481 1.00 0.98 C ATOM 183 NE ARG A 14 7.612 -8.023 -0.284 1.00 1.37 N ATOM 184 CZ ARG A 14 8.040 -9.016 -1.064 1.00 2.12 C ATOM 185 NH1 ARG A 14 9.337 -9.249 -1.207 1.00 2.66 N ATOM 186 NH2 ARG A 14 7.162 -9.780 -1.693 1.00 2.88 N ATOM 0 H ARG A 14 5.240 -3.872 -1.086 1.00 0.25 H new ATOM 0 HA ARG A 14 7.886 -3.035 -0.415 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.813 -4.940 0.662 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.610 -5.753 -0.877 1.00 0.36 H new ATOM 0 HG2 ARG A 14 9.115 -5.843 -1.109 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.257 -5.136 0.488 1.00 0.53 H new ATOM 0 HD2 ARG A 14 9.477 -7.593 0.559 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.102 -7.040 1.495 1.00 0.98 H new ATOM 0 HE ARG A 14 6.606 -7.870 -0.217 1.00 1.37 H new ATOM 0 HH11 ARG A 14 10.017 -8.666 -0.718 1.00 2.66 H new ATOM 0 HH12 ARG A 14 9.655 -10.011 -1.806 1.00 2.66 H new ATOM 0 HH21 ARG A 14 6.163 -9.608 -1.580 1.00 2.88 H new ATOM 0 HH22 ARG A 14 7.484 -10.541 -2.291 1.00 2.88 H new ATOM 200 N LYS A 15 7.288 -3.936 -3.449 1.00 0.38 N ATOM 201 CA LYS A 15 7.837 -3.979 -4.790 1.00 0.49 C ATOM 202 C LYS A 15 8.013 -2.560 -5.333 1.00 0.55 C ATOM 203 O LYS A 15 8.979 -2.259 -6.032 1.00 0.65 O ATOM 204 CB LYS A 15 6.889 -4.781 -5.673 1.00 0.59 C ATOM 205 CG LYS A 15 7.189 -4.704 -7.154 1.00 1.29 C ATOM 206 CD LYS A 15 6.285 -5.632 -7.942 1.00 1.63 C ATOM 207 CE LYS A 15 6.045 -5.103 -9.341 1.00 2.43 C ATOM 208 NZ LYS A 15 5.194 -3.881 -9.330 1.00 3.13 N ATOM 0 H LYS A 15 6.269 -3.964 -3.414 1.00 0.38 H new ATOM 0 HA LYS A 15 8.817 -4.456 -4.779 1.00 0.49 H new ATOM 0 HB2 LYS A 15 6.922 -5.826 -5.363 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.871 -4.430 -5.503 1.00 0.59 H new ATOM 0 HG2 LYS A 15 7.057 -3.680 -7.502 1.00 1.29 H new ATOM 0 HG3 LYS A 15 8.231 -4.969 -7.332 1.00 1.29 H new ATOM 0 HD2 LYS A 15 6.736 -6.623 -7.997 1.00 1.63 H new ATOM 0 HD3 LYS A 15 5.333 -5.743 -7.424 1.00 1.63 H new ATOM 0 HE2 LYS A 15 7.001 -4.876 -9.813 1.00 2.43 H new ATOM 0 HE3 LYS A 15 5.566 -5.874 -9.944 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.052 -3.548 -10.305 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 4.273 -4.103 -8.902 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 5.663 -3.137 -8.775 1.00 3.13 H new ATOM 222 N GLU A 16 7.071 -1.700 -4.987 1.00 0.55 N ATOM 223 CA GLU A 16 7.031 -0.339 -5.466 1.00 0.69 C ATOM 224 C GLU A 16 8.001 0.559 -4.719 1.00 0.69 C ATOM 225 O GLU A 16 8.805 1.266 -5.325 1.00 0.82 O ATOM 226 CB GLU A 16 5.620 0.167 -5.276 1.00 0.78 C ATOM 227 CG GLU A 16 4.798 0.221 -6.554 1.00 1.06 C ATOM 228 CD GLU A 16 4.600 -1.134 -7.186 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.452 -1.546 -8.004 1.00 2.59 O ATOM 230 OE2 GLU A 16 3.584 -1.790 -6.878 1.00 2.52 O ATOM 0 H GLU A 16 6.304 -1.935 -4.357 1.00 0.55 H new ATOM 0 HA GLU A 16 7.326 -0.321 -6.515 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.110 -0.474 -4.557 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.660 1.166 -4.841 1.00 0.78 H new ATOM 0 HG2 GLU A 16 3.824 0.659 -6.335 1.00 1.06 H new ATOM 0 HG3 GLU A 16 5.291 0.880 -7.269 1.00 1.06 H new ATOM 237 N THR A 17 7.916 0.534 -3.403 1.00 0.61 N ATOM 238 CA THR A 17 8.707 1.419 -2.565 1.00 0.70 C ATOM 239 C THR A 17 9.848 0.640 -1.933 1.00 0.60 C ATOM 240 O THR A 17 10.887 1.185 -1.573 1.00 0.74 O ATOM 241 CB THR A 17 7.834 2.051 -1.457 1.00 0.83 C ATOM 242 OG1 THR A 17 6.677 2.666 -2.037 1.00 1.42 O ATOM 243 CG2 THR A 17 8.612 3.090 -0.664 1.00 1.43 C ATOM 0 H THR A 17 7.302 -0.095 -2.886 1.00 0.61 H new ATOM 0 HA THR A 17 9.108 2.218 -3.188 1.00 0.70 H new ATOM 0 HB THR A 17 7.530 1.255 -0.778 1.00 0.83 H new ATOM 0 HG1 THR A 17 6.128 3.063 -1.329 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.970 3.515 0.107 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.477 2.619 -0.197 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.948 3.882 -1.333 1.00 1.43 H new ATOM 251 N GLY A 18 9.628 -0.651 -1.822 1.00 0.47 N ATOM 252 CA GLY A 18 10.583 -1.524 -1.199 1.00 0.48 C ATOM 253 C GLY A 18 10.240 -1.778 0.245 1.00 0.49 C ATOM 254 O GLY A 18 10.847 -2.617 0.904 1.00 0.69 O ATOM 0 H GLY A 18 8.786 -1.118 -2.160 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.617 -2.471 -1.738 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.578 -1.083 -1.266 1.00 0.48 H new ATOM 258 N CYS A 19 9.242 -1.053 0.728 1.00 0.44 N ATOM 259 CA CYS A 19 8.802 -1.158 2.098 1.00 0.51 C ATOM 260 C CYS A 19 7.409 -1.774 2.149 1.00 0.38 C ATOM 261 O CYS A 19 6.500 -1.311 1.462 1.00 0.33 O ATOM 262 CB CYS A 19 8.783 0.227 2.720 1.00 0.69 C ATOM 263 SG CYS A 19 10.325 1.145 2.512 1.00 1.17 S ATOM 0 H CYS A 19 8.718 -0.376 0.174 1.00 0.44 H new ATOM 0 HA CYS A 19 9.486 -1.797 2.656 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.968 0.801 2.280 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.568 0.133 3.785 1.00 0.69 H new ATOM 0 HG CYS A 19 10.214 2.313 3.072 1.00 1.17 H new ATOM 269 N PRO A 20 7.220 -2.826 2.954 1.00 0.39 N ATOM 270 CA PRO A 20 5.931 -3.515 3.069 1.00 0.35 C ATOM 271 C PRO A 20 4.925 -2.748 3.931 1.00 0.29 C ATOM 272 O PRO A 20 4.302 -3.316 4.832 1.00 0.37 O ATOM 273 CB PRO A 20 6.308 -4.835 3.734 1.00 0.48 C ATOM 274 CG PRO A 20 7.497 -4.502 4.563 1.00 0.55 C ATOM 275 CD PRO A 20 8.253 -3.442 3.809 1.00 0.53 C ATOM 0 HA PRO A 20 5.439 -3.626 2.103 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.492 -5.220 4.345 1.00 0.48 H new ATOM 0 HB3 PRO A 20 6.541 -5.601 2.994 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.197 -4.140 5.546 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.118 -5.383 4.724 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.703 -2.713 4.483 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.062 -3.870 3.217 1.00 0.53 H new ATOM 283 N TYR A 21 4.786 -1.458 3.663 1.00 0.26 N ATOM 284 CA TYR A 21 3.863 -0.617 4.388 1.00 0.27 C ATOM 285 C TYR A 21 3.036 0.191 3.409 1.00 0.37 C ATOM 286 O TYR A 21 3.307 0.193 2.207 1.00 0.60 O ATOM 287 CB TYR A 21 4.634 0.310 5.310 1.00 0.44 C ATOM 288 CG TYR A 21 5.592 -0.392 6.244 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.126 -1.094 7.349 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.960 -0.370 6.007 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.000 -1.746 8.196 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.839 -1.020 6.851 1.00 0.78 C ATOM 293 CZ TYR A 21 7.355 -1.711 7.940 1.00 1.14 C ATOM 294 OH TYR A 21 8.230 -2.362 8.778 1.00 1.51 O ATOM 0 H TYR A 21 5.312 -0.971 2.937 1.00 0.26 H new ATOM 0 HA TYR A 21 3.197 -1.239 4.987 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.194 1.022 4.704 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.923 0.885 5.903 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.065 -1.130 7.548 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.343 0.164 5.149 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.624 -2.281 9.055 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.901 -0.987 6.658 1.00 0.78 H new ATOM 0 HH TYR A 21 9.147 -2.238 8.454 1.00 1.51 H new ATOM 304 N GLY A 22 2.060 0.917 3.927 1.00 0.39 N ATOM 305 CA GLY A 22 1.161 1.662 3.078 1.00 0.50 C ATOM 306 C GLY A 22 -0.143 1.988 3.763 1.00 0.45 C ATOM 307 O GLY A 22 -0.311 1.737 4.960 1.00 0.57 O ATOM 0 H GLY A 22 1.875 1.003 4.926 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.645 2.587 2.765 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.959 1.087 2.174 1.00 0.50 H new ATOM 311 N LYS A 23 -1.069 2.561 3.012 1.00 0.42 N ATOM 312 CA LYS A 23 -2.375 2.934 3.527 1.00 0.42 C ATOM 313 C LYS A 23 -3.378 2.888 2.390 1.00 0.40 C ATOM 314 O LYS A 23 -3.043 3.186 1.253 1.00 0.54 O ATOM 315 CB LYS A 23 -2.332 4.345 4.106 1.00 0.52 C ATOM 316 CG LYS A 23 -3.192 4.535 5.343 1.00 0.71 C ATOM 317 CD LYS A 23 -2.676 3.736 6.534 1.00 1.57 C ATOM 318 CE LYS A 23 -1.407 4.337 7.142 1.00 2.04 C ATOM 319 NZ LYS A 23 -0.201 4.172 6.281 1.00 2.59 N ATOM 0 H LYS A 23 -0.935 2.781 2.025 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.665 2.240 4.316 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.300 4.593 4.353 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.655 5.050 3.340 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.222 5.593 5.603 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -4.215 4.233 5.121 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.452 3.687 7.298 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -2.474 2.712 6.219 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -1.570 5.399 7.327 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.220 3.870 8.109 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 0.630 3.992 6.879 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -0.343 3.370 5.635 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -0.048 5.039 5.728 1.00 2.59 H new ATOM 333 N CYS A 24 -4.609 2.540 2.683 1.00 0.38 N ATOM 334 CA CYS A 24 -5.599 2.380 1.635 1.00 0.35 C ATOM 335 C CYS A 24 -6.515 3.602 1.579 1.00 0.36 C ATOM 336 O CYS A 24 -6.802 4.211 2.612 1.00 0.53 O ATOM 337 CB CYS A 24 -6.408 1.105 1.903 1.00 0.51 C ATOM 338 SG CYS A 24 -7.361 0.477 0.486 1.00 0.57 S ATOM 0 H CYS A 24 -4.950 2.363 3.628 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.101 2.292 0.670 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.724 0.324 2.235 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.096 1.297 2.726 1.00 0.51 H new ATOM 343 N MET A 25 -6.948 3.982 0.378 1.00 0.36 N ATOM 344 CA MET A 25 -7.922 5.051 0.234 1.00 0.50 C ATOM 345 C MET A 25 -9.294 4.414 0.077 1.00 0.69 C ATOM 346 O MET A 25 -9.368 3.203 -0.129 1.00 0.93 O ATOM 347 CB MET A 25 -7.566 5.926 -0.960 1.00 0.68 C ATOM 348 CG MET A 25 -8.440 7.160 -1.134 1.00 1.00 C ATOM 349 SD MET A 25 -8.377 8.261 0.284 1.00 2.05 S ATOM 350 CE MET A 25 -9.423 9.600 -0.281 1.00 2.34 C ATOM 0 H MET A 25 -6.640 3.566 -0.501 1.00 0.36 H new ATOM 0 HA MET A 25 -7.924 5.697 1.112 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.528 6.245 -0.862 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.630 5.323 -1.866 1.00 0.68 H new ATOM 0 HG2 MET A 25 -8.122 7.703 -2.024 1.00 1.00 H new ATOM 0 HG3 MET A 25 -9.471 6.849 -1.302 1.00 1.00 H new ATOM 0 HE1 MET A 25 -9.469 10.374 0.485 1.00 2.34 H new ATOM 0 HE2 MET A 25 -9.011 10.021 -1.198 1.00 2.34 H new ATOM 0 HE3 MET A 25 -10.426 9.221 -0.475 1.00 2.34 H new ATOM 360 N ASN A 26 -10.358 5.216 0.192 1.00 0.73 N ATOM 361 CA ASN A 26 -11.744 4.718 0.117 1.00 0.98 C ATOM 362 C ASN A 26 -11.900 3.558 -0.863 1.00 0.94 C ATOM 363 O ASN A 26 -12.425 2.501 -0.511 1.00 1.33 O ATOM 364 CB ASN A 26 -12.737 5.855 -0.209 1.00 1.24 C ATOM 365 CG ASN A 26 -12.303 6.768 -1.347 1.00 1.98 C ATOM 366 OD1 ASN A 26 -11.599 6.362 -2.274 1.00 2.63 O ATOM 367 ND2 ASN A 26 -12.725 8.021 -1.288 1.00 2.59 N ATOM 0 H ASN A 26 -10.288 6.223 0.339 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.984 4.330 1.107 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -13.702 5.416 -0.461 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.885 6.458 0.687 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -12.469 8.681 -2.023 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.307 8.327 -0.508 1.00 2.59 H new ATOM 374 N ARG A 27 -11.435 3.757 -2.080 1.00 0.67 N ATOM 375 CA ARG A 27 -11.310 2.682 -3.050 1.00 0.69 C ATOM 376 C ARG A 27 -10.032 2.865 -3.854 1.00 0.73 C ATOM 377 O ARG A 27 -10.031 2.796 -5.081 1.00 0.99 O ATOM 378 CB ARG A 27 -12.533 2.604 -3.965 1.00 0.81 C ATOM 379 CG ARG A 27 -13.733 1.893 -3.343 1.00 1.34 C ATOM 380 CD ARG A 27 -13.453 0.414 -3.089 1.00 1.23 C ATOM 381 NE ARG A 27 -12.468 0.196 -2.026 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.587 -0.797 -2.014 1.00 1.31 C ATOM 383 NH1 ARG A 27 -11.570 -1.690 -2.998 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.716 -0.906 -1.020 1.00 1.65 N ATOM 0 H ARG A 27 -11.133 4.667 -2.427 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.257 1.735 -2.512 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.829 3.615 -4.245 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.254 2.087 -4.883 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.995 2.379 -2.403 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -14.595 1.991 -4.003 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -14.384 -0.087 -2.823 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -13.095 -0.046 -4.010 1.00 1.23 H new ATOM 0 HE ARG A 27 -12.459 0.850 -1.244 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -12.236 -1.614 -3.767 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -10.891 -2.451 -2.984 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.721 -0.225 -0.260 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -10.041 -1.671 -1.015 1.00 1.65 H new ATOM 398 N LYS A 28 -8.947 3.107 -3.136 1.00 0.61 N ATOM 399 CA LYS A 28 -7.641 3.307 -3.739 1.00 0.68 C ATOM 400 C LYS A 28 -6.595 2.784 -2.792 1.00 0.63 C ATOM 401 O LYS A 28 -6.924 2.250 -1.745 1.00 1.05 O ATOM 402 CB LYS A 28 -7.395 4.787 -4.008 1.00 0.84 C ATOM 403 CG LYS A 28 -6.496 5.065 -5.206 1.00 1.18 C ATOM 404 CD LYS A 28 -7.074 4.494 -6.495 1.00 1.79 C ATOM 405 CE LYS A 28 -8.392 5.158 -6.876 1.00 1.94 C ATOM 406 NZ LYS A 28 -8.230 6.610 -7.152 1.00 1.65 N ATOM 0 H LYS A 28 -8.948 3.170 -2.118 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.594 2.775 -4.689 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -8.354 5.280 -4.166 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.948 5.236 -3.121 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -6.359 6.141 -5.315 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -5.511 4.634 -5.028 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -6.355 4.626 -7.304 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.229 3.421 -6.378 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -8.803 4.666 -7.757 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -9.112 5.021 -6.069 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.101 6.981 -7.584 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.043 7.114 -6.262 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -7.433 6.753 -7.804 1.00 1.65 H new ATOM 420 N CYS A 29 -5.351 2.939 -3.148 1.00 0.58 N ATOM 421 CA CYS A 29 -4.277 2.483 -2.296 1.00 0.56 C ATOM 422 C CYS A 29 -3.063 3.380 -2.394 1.00 0.50 C ATOM 423 O CYS A 29 -2.726 3.889 -3.468 1.00 0.56 O ATOM 424 CB CYS A 29 -3.886 1.061 -2.651 1.00 0.83 C ATOM 425 SG CYS A 29 -3.205 0.130 -1.244 1.00 1.23 S ATOM 0 H CYS A 29 -5.051 3.376 -4.019 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.643 2.516 -1.270 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.760 0.536 -3.036 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.149 1.084 -3.454 1.00 0.83 H new ATOM 430 N LYS A 30 -2.433 3.579 -1.261 1.00 0.51 N ATOM 431 CA LYS A 30 -1.209 4.350 -1.173 1.00 0.56 C ATOM 432 C LYS A 30 -0.155 3.523 -0.449 1.00 0.62 C ATOM 433 O LYS A 30 -0.488 2.655 0.345 1.00 0.90 O ATOM 434 CB LYS A 30 -1.460 5.636 -0.399 1.00 0.66 C ATOM 435 CG LYS A 30 -0.355 6.671 -0.541 1.00 0.79 C ATOM 436 CD LYS A 30 -0.525 7.810 0.441 1.00 1.31 C ATOM 437 CE LYS A 30 -1.863 8.519 0.271 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.007 9.127 -1.067 1.00 2.72 N ATOM 0 H LYS A 30 -2.755 3.209 -0.366 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.864 4.600 -2.176 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.399 6.074 -0.737 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.583 5.394 0.657 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.612 6.195 -0.382 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.353 7.064 -1.558 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -0.445 7.426 1.458 1.00 1.31 H new ATOM 0 HD3 LYS A 30 0.285 8.527 0.307 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.672 7.807 0.434 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -1.961 9.293 1.032 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -2.885 9.683 -1.103 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -1.195 9.749 -1.255 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -2.042 8.377 -1.787 1.00 2.72 H new ATOM 452 N CYS A 31 1.100 3.785 -0.727 1.00 0.48 N ATOM 453 CA CYS A 31 2.175 3.118 -0.053 1.00 0.49 C ATOM 454 C CYS A 31 2.750 4.009 1.021 1.00 0.56 C ATOM 455 O CYS A 31 2.358 5.167 1.173 1.00 0.69 O ATOM 456 CB CYS A 31 3.267 2.789 -1.050 1.00 0.62 C ATOM 457 SG CYS A 31 2.817 1.529 -2.286 1.00 1.39 S ATOM 0 H CYS A 31 1.398 4.466 -1.426 1.00 0.48 H new ATOM 0 HA CYS A 31 1.792 2.204 0.401 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.552 3.703 -1.571 1.00 0.62 H new ATOM 0 HB3 CYS A 31 4.146 2.445 -0.505 1.00 0.62 H new ATOM 462 N ASN A 32 3.684 3.457 1.764 1.00 0.64 N ATOM 463 CA ASN A 32 4.403 4.212 2.776 1.00 0.87 C ATOM 464 C ASN A 32 5.684 4.772 2.176 1.00 1.12 C ATOM 465 O ASN A 32 6.787 4.338 2.510 1.00 1.42 O ATOM 466 CB ASN A 32 4.737 3.339 3.986 1.00 1.14 C ATOM 467 CG ASN A 32 5.166 4.139 5.197 1.00 1.58 C ATOM 468 OD1 ASN A 32 4.349 4.486 6.049 1.00 2.12 O ATOM 469 ND2 ASN A 32 6.445 4.435 5.280 1.00 1.83 N ATOM 0 H ASN A 32 3.968 2.480 1.688 1.00 0.64 H new ATOM 0 HA ASN A 32 3.764 5.028 3.114 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.865 2.739 4.245 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.533 2.645 3.717 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.794 4.972 6.074 1.00 1.83 H new ATOM 0 HD22 ASN A 32 7.088 4.127 4.551 1.00 1.83 H new ATOM 476 N ARG A 33 5.523 5.702 1.258 1.00 1.17 N ATOM 477 CA ARG A 33 6.651 6.369 0.641 1.00 1.57 C ATOM 478 C ARG A 33 7.114 7.512 1.531 1.00 1.90 C ATOM 479 O ARG A 33 6.343 8.421 1.828 1.00 2.03 O ATOM 480 CB ARG A 33 6.273 6.889 -0.741 1.00 1.75 C ATOM 481 CG ARG A 33 7.389 7.656 -1.436 1.00 2.23 C ATOM 482 CD ARG A 33 8.571 6.762 -1.780 1.00 2.59 C ATOM 483 NE ARG A 33 8.251 5.794 -2.831 1.00 3.11 N ATOM 484 CZ ARG A 33 9.172 5.174 -3.569 1.00 3.98 C ATOM 485 NH1 ARG A 33 10.460 5.421 -3.372 1.00 4.34 N ATOM 486 NH2 ARG A 33 8.799 4.309 -4.509 1.00 4.85 N ATOM 0 H ARG A 33 4.613 6.016 0.920 1.00 1.17 H new ATOM 0 HA ARG A 33 7.466 5.655 0.523 1.00 1.57 H new ATOM 0 HB2 ARG A 33 5.979 6.047 -1.368 1.00 1.75 H new ATOM 0 HB3 ARG A 33 5.402 7.538 -0.649 1.00 1.75 H new ATOM 0 HG2 ARG A 33 7.002 8.111 -2.348 1.00 2.23 H new ATOM 0 HG3 ARG A 33 7.725 8.469 -0.792 1.00 2.23 H new ATOM 0 HD2 ARG A 33 9.409 7.380 -2.102 1.00 2.59 H new ATOM 0 HD3 ARG A 33 8.893 6.230 -0.885 1.00 2.59 H new ATOM 0 HE ARG A 33 7.269 5.582 -3.008 1.00 3.11 H new ATOM 0 HH11 ARG A 33 10.748 6.087 -2.655 1.00 4.34 H new ATOM 0 HH12 ARG A 33 11.163 4.945 -3.938 1.00 4.34 H new ATOM 0 HH21 ARG A 33 7.809 4.121 -4.665 1.00 4.85 H new ATOM 0 HH22 ARG A 33 9.503 3.834 -5.074 1.00 4.85 H new ATOM 500 N CYS A 34 8.368 7.430 1.964 1.00 2.31 N ATOM 501 CA CYS A 34 8.982 8.449 2.812 1.00 2.80 C ATOM 502 C CYS A 34 8.442 8.359 4.236 1.00 3.51 C ATOM 503 O CYS A 34 9.099 7.703 5.075 1.00 4.11 O ATOM 504 CB CYS A 34 8.776 9.859 2.232 1.00 3.10 C ATOM 505 SG CYS A 34 9.525 11.182 3.202 1.00 3.93 S ATOM 506 OXT CYS A 34 7.372 8.930 4.522 1.00 3.88 O ATOM 0 H CYS A 34 8.989 6.654 1.737 1.00 2.31 H new ATOM 0 HA CYS A 34 10.055 8.260 2.840 1.00 2.80 H new ATOM 0 HB2 CYS A 34 9.188 9.887 1.223 1.00 3.10 H new ATOM 0 HB3 CYS A 34 7.706 10.050 2.145 1.00 3.10 H new ATOM 0 HG CYS A 34 9.295 12.325 2.627 1.00 3.93 H new TER 512 CYS A 34