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 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= -0.853 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0298 (180deg=-0.339) USER MOD Single : A 15 LYS NZ :NH3+ -158:sc= 0.845 (180deg=-0.0906!) USER MOD Single : A 17 THR OG1 : rot 117:sc= -0.0705 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+ -114:sc= -1.81! (180deg=-4.37!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0178 K(o=-0.018,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0385) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.137 K(o=-0.14,f=-0.78) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.323 -1.460 -9.053 1.00 2.00 N ATOM 2 CA ALA A 1 -2.415 -1.695 -7.595 1.00 1.43 C ATOM 3 C ALA A 1 -3.840 -1.469 -7.101 1.00 1.28 C ATOM 4 O ALA A 1 -4.370 -0.360 -7.181 1.00 1.42 O ATOM 5 CB ALA A 1 -1.447 -0.791 -6.844 1.00 1.34 C ATOM 0 H1 ALA A 1 -1.345 -1.619 -9.369 1.00 2.00 H new ATOM 0 H2 ALA A 1 -2.959 -2.115 -9.551 1.00 2.00 H new ATOM 0 H3 ALA A 1 -2.600 -0.480 -9.265 1.00 2.00 H new ATOM 0 HA ALA A 1 -2.143 -2.732 -7.401 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -1.530 -0.979 -5.774 1.00 1.34 H new ATOM 0 HB2 ALA A 1 -0.428 -0.998 -7.171 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -1.689 0.252 -7.049 1.00 1.34 H new ATOM 13 N SER A 2 -4.459 -2.531 -6.606 1.00 1.26 N ATOM 14 CA SER A 2 -5.803 -2.460 -6.060 1.00 1.20 C ATOM 15 C SER A 2 -5.844 -3.164 -4.709 1.00 1.05 C ATOM 16 O SER A 2 -5.483 -4.333 -4.602 1.00 1.51 O ATOM 17 CB SER A 2 -6.804 -3.098 -7.023 1.00 1.42 C ATOM 18 OG SER A 2 -6.721 -2.501 -8.306 1.00 1.94 O ATOM 0 H SER A 2 -4.044 -3.462 -6.572 1.00 1.26 H new ATOM 0 HA SER A 2 -6.078 -1.414 -5.925 1.00 1.20 H new ATOM 0 HB2 SER A 2 -6.609 -4.167 -7.102 1.00 1.42 H new ATOM 0 HB3 SER A 2 -7.815 -2.987 -6.630 1.00 1.42 H new ATOM 0 HG SER A 2 -7.369 -2.925 -8.907 1.00 1.94 H new ATOM 24 N CYS A 3 -6.270 -2.447 -3.685 1.00 0.70 N ATOM 25 CA CYS A 3 -6.255 -2.973 -2.331 1.00 0.56 C ATOM 26 C CYS A 3 -7.656 -3.225 -1.802 1.00 0.61 C ATOM 27 O CYS A 3 -8.651 -2.780 -2.377 1.00 0.78 O ATOM 28 CB CYS A 3 -5.556 -1.985 -1.410 1.00 0.61 C ATOM 29 SG CYS A 3 -6.144 -0.277 -1.625 1.00 1.11 S ATOM 0 H CYS A 3 -6.632 -1.497 -3.765 1.00 0.70 H new ATOM 0 HA CYS A 3 -5.723 -3.924 -2.356 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -5.711 -2.289 -0.375 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -4.482 -2.020 -1.596 1.00 0.61 H new ATOM 34 N ARG A 4 -7.715 -3.961 -0.707 1.00 0.59 N ATOM 35 CA ARG A 4 -8.950 -4.161 0.024 1.00 0.69 C ATOM 36 C ARG A 4 -8.809 -3.576 1.423 1.00 0.61 C ATOM 37 O ARG A 4 -9.774 -3.095 2.015 1.00 0.77 O ATOM 38 CB ARG A 4 -9.273 -5.652 0.105 1.00 0.84 C ATOM 39 CG ARG A 4 -10.738 -5.951 0.374 1.00 1.19 C ATOM 40 CD ARG A 4 -10.999 -7.445 0.435 1.00 1.97 C ATOM 41 NE ARG A 4 -10.532 -8.135 -0.763 1.00 2.75 N ATOM 42 CZ ARG A 4 -10.395 -9.458 -0.853 1.00 3.73 C ATOM 43 NH1 ARG A 4 -10.775 -10.243 0.145 1.00 4.13 N ATOM 44 NH2 ARG A 4 -9.896 -9.994 -1.955 1.00 4.64 N ATOM 0 H ARG A 4 -6.909 -4.436 -0.301 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.765 -3.657 -0.495 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.981 -6.128 -0.831 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -8.670 -6.102 0.893 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.038 -5.490 1.315 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -11.351 -5.505 -0.409 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.502 -7.864 1.310 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -12.067 -7.621 0.560 1.00 1.97 H new ATOM 0 HE ARG A 4 -10.296 -7.572 -1.580 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -11.176 -9.836 0.990 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -10.667 -11.254 0.068 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -9.617 -9.395 -2.732 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -9.790 -11.006 -2.027 1.00 4.64 H new ATOM 58 N THR A 5 -7.586 -3.622 1.925 1.00 0.46 N ATOM 59 CA THR A 5 -7.249 -3.091 3.237 1.00 0.40 C ATOM 60 C THR A 5 -5.971 -2.251 3.158 1.00 0.34 C ATOM 61 O THR A 5 -5.265 -2.310 2.155 1.00 0.41 O ATOM 62 CB THR A 5 -7.056 -4.225 4.270 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.177 -5.228 3.740 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.388 -4.855 4.653 1.00 0.65 C ATOM 0 H THR A 5 -6.793 -4.031 1.431 1.00 0.46 H new ATOM 0 HA THR A 5 -8.079 -2.464 3.562 1.00 0.40 H new ATOM 0 HB THR A 5 -6.614 -3.792 5.167 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.059 -5.942 4.401 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.219 -5.649 5.381 1.00 0.65 H new ATOM 0 HG22 THR A 5 -9.038 -4.096 5.088 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.862 -5.272 3.765 1.00 0.65 H new ATOM 72 N PRO A 6 -5.667 -1.438 4.184 1.00 0.42 N ATOM 73 CA PRO A 6 -4.454 -0.625 4.225 1.00 0.54 C ATOM 74 C PRO A 6 -3.202 -1.456 3.992 1.00 0.54 C ATOM 75 O PRO A 6 -2.376 -1.131 3.136 1.00 0.67 O ATOM 76 CB PRO A 6 -4.459 -0.040 5.644 1.00 0.64 C ATOM 77 CG PRO A 6 -5.477 -0.814 6.392 1.00 0.74 C ATOM 78 CD PRO A 6 -6.479 -1.219 5.371 1.00 0.50 C ATOM 0 HA PRO A 6 -4.443 0.134 3.443 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.477 -0.132 6.109 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -4.707 1.021 5.629 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -5.034 -1.684 6.877 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.934 -0.210 7.176 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -7.014 -2.122 5.666 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -7.228 -0.443 5.210 1.00 0.50 H new ATOM 86 N LYS A 7 -3.088 -2.551 4.732 1.00 0.50 N ATOM 87 CA LYS A 7 -1.947 -3.434 4.610 1.00 0.64 C ATOM 88 C LYS A 7 -2.017 -4.226 3.307 1.00 0.56 C ATOM 89 O LYS A 7 -1.122 -5.009 2.999 1.00 0.65 O ATOM 90 CB LYS A 7 -1.878 -4.398 5.798 1.00 0.84 C ATOM 91 CG LYS A 7 -0.547 -5.131 5.912 1.00 1.56 C ATOM 92 CD LYS A 7 -0.644 -6.338 6.830 1.00 1.95 C ATOM 93 CE LYS A 7 -1.560 -7.407 6.248 1.00 2.39 C ATOM 94 NZ LYS A 7 -1.082 -7.899 4.924 1.00 3.13 N ATOM 0 H LYS A 7 -3.777 -2.845 5.424 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.047 -2.819 4.603 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.057 -3.841 6.718 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -2.680 -5.130 5.708 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -0.223 -5.452 4.922 1.00 1.56 H new ATOM 0 HG3 LYS A 7 0.213 -4.447 6.290 1.00 1.56 H new ATOM 0 HD2 LYS A 7 0.350 -6.756 6.990 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -1.019 -6.026 7.805 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -1.625 -8.244 6.943 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -2.566 -7.002 6.141 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -1.561 -8.792 4.692 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -1.296 -7.191 4.193 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -0.055 -8.057 4.963 1.00 3.13 H new ATOM 108 N ASP A 8 -3.083 -4.039 2.538 1.00 0.46 N ATOM 109 CA ASP A 8 -3.196 -4.730 1.260 1.00 0.49 C ATOM 110 C ASP A 8 -2.338 -4.034 0.203 1.00 0.46 C ATOM 111 O ASP A 8 -1.958 -4.642 -0.795 1.00 0.56 O ATOM 112 CB ASP A 8 -4.655 -4.824 0.807 1.00 0.55 C ATOM 113 CG ASP A 8 -4.883 -5.903 -0.235 1.00 0.71 C ATOM 114 OD1 ASP A 8 -4.610 -7.086 0.058 1.00 1.12 O ATOM 115 OD2 ASP A 8 -5.366 -5.579 -1.334 1.00 1.29 O ATOM 0 H ASP A 8 -3.866 -3.428 2.770 1.00 0.46 H new ATOM 0 HA ASP A 8 -2.827 -5.748 1.389 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.287 -5.023 1.673 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.966 -3.862 0.400 1.00 0.55 H new ATOM 120 N CYS A 9 -2.005 -2.763 0.436 1.00 0.45 N ATOM 121 CA CYS A 9 -1.077 -2.063 -0.442 1.00 0.47 C ATOM 122 C CYS A 9 0.359 -2.384 -0.057 1.00 0.40 C ATOM 123 O CYS A 9 1.293 -1.891 -0.682 1.00 0.41 O ATOM 124 CB CYS A 9 -1.255 -0.546 -0.406 1.00 0.59 C ATOM 125 SG CYS A 9 -2.920 0.060 -0.844 1.00 1.03 S ATOM 0 H CYS A 9 -2.360 -2.208 1.214 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.296 -2.409 -1.452 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -1.011 -0.193 0.596 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.533 -0.097 -1.088 1.00 0.59 H new ATOM 130 N ALA A 10 0.537 -3.211 0.966 1.00 0.43 N ATOM 131 CA ALA A 10 1.872 -3.590 1.406 1.00 0.46 C ATOM 132 C ALA A 10 2.564 -4.423 0.341 1.00 0.40 C ATOM 133 O ALA A 10 3.791 -4.449 0.256 1.00 0.43 O ATOM 134 CB ALA A 10 1.811 -4.352 2.720 1.00 0.59 C ATOM 0 H ALA A 10 -0.222 -3.630 1.503 1.00 0.43 H new ATOM 0 HA ALA A 10 2.450 -2.680 1.566 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.820 -4.625 3.029 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.355 -3.723 3.484 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.215 -5.255 2.590 1.00 0.59 H new ATOM 140 N ASP A 11 1.767 -5.084 -0.486 1.00 0.42 N ATOM 141 CA ASP A 11 2.301 -5.899 -1.565 1.00 0.47 C ATOM 142 C ASP A 11 2.791 -4.992 -2.703 1.00 0.41 C ATOM 143 O ASP A 11 3.950 -5.088 -3.113 1.00 0.42 O ATOM 144 CB ASP A 11 1.245 -6.900 -2.054 1.00 0.64 C ATOM 145 CG ASP A 11 1.821 -7.980 -2.944 1.00 0.79 C ATOM 146 OD1 ASP A 11 1.888 -7.775 -4.171 1.00 0.89 O ATOM 147 OD2 ASP A 11 2.200 -9.050 -2.413 1.00 0.96 O ATOM 0 H ASP A 11 0.749 -5.071 -0.430 1.00 0.42 H new ATOM 0 HA ASP A 11 3.151 -6.475 -1.199 1.00 0.47 H new ATOM 0 HB2 ASP A 11 0.766 -7.364 -1.192 1.00 0.64 H new ATOM 0 HB3 ASP A 11 0.469 -6.363 -2.599 1.00 0.64 H new ATOM 152 N PRO A 12 1.923 -4.096 -3.237 1.00 0.43 N ATOM 153 CA PRO A 12 2.346 -3.070 -4.191 1.00 0.49 C ATOM 154 C PRO A 12 3.433 -2.142 -3.650 1.00 0.41 C ATOM 155 O PRO A 12 4.381 -1.833 -4.360 1.00 0.47 O ATOM 156 CB PRO A 12 1.073 -2.272 -4.499 1.00 0.62 C ATOM 157 CG PRO A 12 0.055 -2.708 -3.506 1.00 0.65 C ATOM 158 CD PRO A 12 0.463 -4.070 -3.030 1.00 0.53 C ATOM 0 HA PRO A 12 2.791 -3.536 -5.070 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.258 -1.201 -4.421 1.00 0.62 H new ATOM 0 HB3 PRO A 12 0.731 -2.464 -5.516 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.004 -2.007 -2.673 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.936 -2.738 -3.958 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.205 -4.220 -1.982 1.00 0.53 H new ATOM 0 HD3 PRO A 12 -0.035 -4.857 -3.597 1.00 0.53 H new ATOM 166 N CYS A 13 3.307 -1.684 -2.409 1.00 0.36 N ATOM 167 CA CYS A 13 4.341 -0.833 -1.810 1.00 0.37 C ATOM 168 C CYS A 13 5.680 -1.550 -1.742 1.00 0.31 C ATOM 169 O CYS A 13 6.732 -0.934 -1.902 1.00 0.39 O ATOM 170 CB CYS A 13 3.917 -0.388 -0.420 1.00 0.44 C ATOM 171 SG CYS A 13 5.007 0.857 0.340 1.00 1.49 S ATOM 0 H CYS A 13 2.512 -1.882 -1.801 1.00 0.36 H new ATOM 0 HA CYS A 13 4.460 0.044 -2.447 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.907 0.017 -0.475 1.00 0.44 H new ATOM 0 HB3 CYS A 13 3.876 -1.262 0.230 1.00 0.44 H new ATOM 176 N ARG A 14 5.645 -2.846 -1.503 1.00 0.25 N ATOM 177 CA ARG A 14 6.862 -3.652 -1.547 1.00 0.29 C ATOM 178 C ARG A 14 7.439 -3.722 -2.969 1.00 0.35 C ATOM 179 O ARG A 14 8.597 -4.087 -3.162 1.00 0.44 O ATOM 180 CB ARG A 14 6.596 -5.060 -1.011 1.00 0.36 C ATOM 181 CG ARG A 14 7.852 -5.903 -0.836 1.00 0.53 C ATOM 182 CD ARG A 14 7.512 -7.324 -0.418 1.00 0.98 C ATOM 183 NE ARG A 14 6.767 -8.036 -1.454 1.00 1.37 N ATOM 184 CZ ARG A 14 5.489 -8.396 -1.338 1.00 2.12 C ATOM 185 NH1 ARG A 14 4.821 -8.116 -0.226 1.00 2.66 N ATOM 186 NH2 ARG A 14 4.888 -9.040 -2.328 1.00 2.88 N ATOM 0 H ARG A 14 4.797 -3.366 -1.277 1.00 0.25 H new ATOM 0 HA ARG A 14 7.601 -3.168 -0.909 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.086 -4.982 -0.051 1.00 0.36 H new ATOM 0 HB3 ARG A 14 5.917 -5.574 -1.691 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.413 -5.921 -1.770 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.497 -5.446 -0.086 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.431 -7.866 -0.195 1.00 0.98 H new ATOM 0 HD3 ARG A 14 6.925 -7.301 0.500 1.00 0.98 H new ATOM 0 HE ARG A 14 7.255 -8.272 -2.318 1.00 1.37 H new ATOM 0 HH11 ARG A 14 5.286 -7.626 0.538 1.00 2.66 H new ATOM 0 HH12 ARG A 14 3.843 -8.391 -0.136 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.404 -9.261 -3.180 1.00 2.88 H new ATOM 0 HH22 ARG A 14 3.910 -9.315 -2.238 1.00 2.88 H new ATOM 200 N LYS A 15 6.634 -3.367 -3.958 1.00 0.38 N ATOM 201 CA LYS A 15 7.109 -3.242 -5.326 1.00 0.49 C ATOM 202 C LYS A 15 7.567 -1.808 -5.573 1.00 0.55 C ATOM 203 O LYS A 15 8.575 -1.558 -6.236 1.00 0.65 O ATOM 204 CB LYS A 15 5.986 -3.598 -6.299 1.00 0.59 C ATOM 205 CG LYS A 15 6.261 -3.168 -7.729 1.00 1.29 C ATOM 206 CD LYS A 15 4.970 -2.974 -8.502 1.00 1.63 C ATOM 207 CE LYS A 15 5.196 -2.131 -9.745 1.00 2.43 C ATOM 208 NZ LYS A 15 5.860 -0.836 -9.422 1.00 3.13 N ATOM 0 H LYS A 15 5.643 -3.159 -3.837 1.00 0.38 H new ATOM 0 HA LYS A 15 7.945 -3.924 -5.482 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.826 -4.676 -6.277 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.061 -3.131 -5.960 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.831 -2.239 -7.729 1.00 1.29 H new ATOM 0 HG3 LYS A 15 6.876 -3.919 -8.225 1.00 1.29 H new ATOM 0 HD2 LYS A 15 4.564 -3.945 -8.787 1.00 1.63 H new ATOM 0 HD3 LYS A 15 4.229 -2.493 -7.863 1.00 1.63 H new ATOM 0 HE2 LYS A 15 5.809 -2.687 -10.455 1.00 2.43 H new ATOM 0 HE3 LYS A 15 4.240 -1.938 -10.232 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 5.670 -0.150 -10.180 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.488 -0.470 -8.522 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 6.886 -0.983 -9.338 1.00 3.13 H new ATOM 222 N GLU A 16 6.805 -0.879 -5.019 1.00 0.55 N ATOM 223 CA GLU A 16 7.026 0.528 -5.184 1.00 0.69 C ATOM 224 C GLU A 16 8.290 0.988 -4.477 1.00 0.69 C ATOM 225 O GLU A 16 9.193 1.543 -5.095 1.00 0.82 O ATOM 226 CB GLU A 16 5.811 1.240 -4.613 1.00 0.78 C ATOM 227 CG GLU A 16 4.602 1.225 -5.530 1.00 1.06 C ATOM 228 CD GLU A 16 4.901 1.827 -6.884 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.092 3.058 -6.964 1.00 2.52 O ATOM 230 OE2 GLU A 16 4.955 1.071 -7.875 1.00 2.59 O ATOM 0 H GLU A 16 6.001 -1.098 -4.431 1.00 0.55 H new ATOM 0 HA GLU A 16 7.161 0.760 -6.240 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.541 0.774 -3.665 1.00 0.78 H new ATOM 0 HB3 GLU A 16 6.077 2.274 -4.396 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.259 0.198 -5.659 1.00 1.06 H new ATOM 0 HG3 GLU A 16 3.787 1.777 -5.062 1.00 1.06 H new ATOM 237 N THR A 17 8.348 0.738 -3.184 1.00 0.61 N ATOM 238 CA THR A 17 9.453 1.205 -2.367 1.00 0.70 C ATOM 239 C THR A 17 10.255 0.020 -1.853 1.00 0.60 C ATOM 240 O THR A 17 11.414 0.145 -1.460 1.00 0.74 O ATOM 241 CB THR A 17 8.932 2.027 -1.175 1.00 0.83 C ATOM 242 OG1 THR A 17 7.842 2.853 -1.602 1.00 1.42 O ATOM 243 CG2 THR A 17 10.033 2.904 -0.592 1.00 1.43 C ATOM 0 H THR A 17 7.639 0.211 -2.673 1.00 0.61 H new ATOM 0 HA THR A 17 10.093 1.839 -2.981 1.00 0.70 H new ATOM 0 HB THR A 17 8.596 1.335 -0.403 1.00 0.83 H new ATOM 0 HG1 THR A 17 7.026 2.589 -1.127 1.00 1.42 H new ATOM 0 HG21 THR A 17 9.637 3.474 0.249 1.00 1.43 H new ATOM 0 HG22 THR A 17 10.855 2.276 -0.250 1.00 1.43 H new ATOM 0 HG23 THR A 17 10.395 3.590 -1.357 1.00 1.43 H new ATOM 251 N GLY A 18 9.615 -1.136 -1.863 1.00 0.47 N ATOM 252 CA GLY A 18 10.249 -2.343 -1.387 1.00 0.48 C ATOM 253 C GLY A 18 9.868 -2.649 0.043 1.00 0.49 C ATOM 254 O GLY A 18 10.174 -3.716 0.569 1.00 0.69 O ATOM 0 H GLY A 18 8.659 -1.260 -2.196 1.00 0.47 H new ATOM 0 HA2 GLY A 18 9.965 -3.179 -2.026 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.331 -2.239 -1.461 1.00 0.48 H new ATOM 258 N CYS A 19 9.181 -1.706 0.660 1.00 0.44 N ATOM 259 CA CYS A 19 8.750 -1.838 2.030 1.00 0.51 C ATOM 260 C CYS A 19 7.285 -2.243 2.073 1.00 0.38 C ATOM 261 O CYS A 19 6.450 -1.625 1.413 1.00 0.33 O ATOM 262 CB CYS A 19 8.943 -0.509 2.752 1.00 0.69 C ATOM 263 SG CYS A 19 10.638 0.126 2.714 1.00 1.17 S ATOM 0 H CYS A 19 8.908 -0.827 0.220 1.00 0.44 H new ATOM 0 HA CYS A 19 9.344 -2.607 2.524 1.00 0.51 H new ATOM 0 HB2 CYS A 19 8.281 0.232 2.305 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.635 -0.626 3.791 1.00 0.69 H new ATOM 0 HG CYS A 19 10.692 1.257 3.352 1.00 1.17 H new ATOM 269 N PRO A 20 6.949 -3.287 2.838 1.00 0.39 N ATOM 270 CA PRO A 20 5.567 -3.751 2.968 1.00 0.35 C ATOM 271 C PRO A 20 4.735 -2.845 3.883 1.00 0.29 C ATOM 272 O PRO A 20 4.148 -3.300 4.866 1.00 0.37 O ATOM 273 CB PRO A 20 5.728 -5.142 3.580 1.00 0.48 C ATOM 274 CG PRO A 20 6.986 -5.057 4.374 1.00 0.55 C ATOM 275 CD PRO A 20 7.886 -4.104 3.631 1.00 0.53 C ATOM 0 HA PRO A 20 5.036 -3.749 2.016 1.00 0.35 H new ATOM 0 HB2 PRO A 20 4.877 -5.399 4.211 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.796 -5.909 2.809 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.786 -4.697 5.383 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.452 -6.037 4.471 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.472 -3.491 4.315 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.593 -4.635 2.994 1.00 0.53 H new ATOM 283 N TYR A 21 4.714 -1.559 3.563 1.00 0.26 N ATOM 284 CA TYR A 21 3.920 -0.591 4.291 1.00 0.27 C ATOM 285 C TYR A 21 2.839 -0.024 3.390 1.00 0.37 C ATOM 286 O TYR A 21 2.640 -0.491 2.272 1.00 0.60 O ATOM 287 CB TYR A 21 4.807 0.543 4.803 1.00 0.44 C ATOM 288 CG TYR A 21 5.788 0.133 5.878 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.388 0.017 7.203 1.00 0.96 C ATOM 290 CD2 TYR A 21 7.115 -0.117 5.572 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.287 -0.338 8.192 1.00 1.32 C ATOM 292 CE2 TYR A 21 8.017 -0.477 6.552 1.00 0.78 C ATOM 293 CZ TYR A 21 7.599 -0.584 7.860 1.00 1.14 C ATOM 294 OH TYR A 21 8.501 -0.931 8.838 1.00 1.51 O ATOM 0 H TYR A 21 5.248 -1.161 2.791 1.00 0.26 H new ATOM 0 HA TYR A 21 3.455 -1.091 5.141 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.361 0.962 3.963 1.00 0.44 H new ATOM 0 HB3 TYR A 21 4.171 1.338 5.193 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.358 0.207 7.465 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.450 -0.029 4.549 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.961 -0.422 9.218 1.00 1.32 H new ATOM 0 HE2 TYR A 21 9.047 -0.674 6.294 1.00 0.78 H new ATOM 0 HH TYR A 21 9.383 -1.071 8.435 1.00 1.51 H new ATOM 304 N GLY A 22 2.136 0.969 3.891 1.00 0.39 N ATOM 305 CA GLY A 22 1.171 1.664 3.083 1.00 0.50 C ATOM 306 C GLY A 22 -0.200 1.715 3.713 1.00 0.45 C ATOM 307 O GLY A 22 -0.386 1.314 4.865 1.00 0.57 O ATOM 0 H GLY A 22 2.217 1.308 4.850 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.520 2.681 2.904 1.00 0.50 H new ATOM 0 HA3 GLY A 22 1.100 1.176 2.111 1.00 0.50 H new ATOM 311 N LYS A 23 -1.153 2.221 2.952 1.00 0.42 N ATOM 312 CA LYS A 23 -2.525 2.337 3.399 1.00 0.42 C ATOM 313 C LYS A 23 -3.445 2.260 2.194 1.00 0.40 C ATOM 314 O LYS A 23 -3.025 2.514 1.076 1.00 0.54 O ATOM 315 CB LYS A 23 -2.729 3.666 4.111 1.00 0.52 C ATOM 316 CG LYS A 23 -3.936 3.692 5.036 1.00 0.71 C ATOM 317 CD LYS A 23 -4.014 4.982 5.848 1.00 1.57 C ATOM 318 CE LYS A 23 -2.872 5.102 6.850 1.00 2.04 C ATOM 319 NZ LYS A 23 -1.601 5.553 6.217 1.00 2.59 N ATOM 0 H LYS A 23 -0.995 2.563 2.004 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.752 1.526 4.092 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.835 3.897 4.690 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.838 4.453 3.365 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.846 3.581 4.446 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.890 2.840 5.714 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.993 5.837 5.172 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -4.966 5.018 6.378 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -3.153 5.806 7.634 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -2.712 4.137 7.331 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -0.897 4.789 6.269 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -1.776 5.795 5.221 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -1.241 6.390 6.719 1.00 2.59 H new ATOM 333 N CYS A 24 -4.693 1.925 2.415 1.00 0.38 N ATOM 334 CA CYS A 24 -5.643 1.818 1.327 1.00 0.35 C ATOM 335 C CYS A 24 -6.721 2.867 1.508 1.00 0.36 C ATOM 336 O CYS A 24 -7.278 3.003 2.600 1.00 0.53 O ATOM 337 CB CYS A 24 -6.258 0.420 1.325 1.00 0.51 C ATOM 338 SG CYS A 24 -7.389 0.051 -0.057 1.00 0.57 S ATOM 0 H CYS A 24 -5.078 1.721 3.337 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.140 1.981 0.374 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.450 -0.312 1.313 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -6.800 0.281 2.260 1.00 0.51 H new ATOM 343 N MET A 25 -7.017 3.617 0.459 1.00 0.36 N ATOM 344 CA MET A 25 -8.061 4.621 0.546 1.00 0.50 C ATOM 345 C MET A 25 -9.386 3.951 0.233 1.00 0.69 C ATOM 346 O MET A 25 -9.396 2.787 -0.166 1.00 0.93 O ATOM 347 CB MET A 25 -7.774 5.786 -0.399 1.00 0.68 C ATOM 348 CG MET A 25 -8.521 7.065 -0.051 1.00 1.00 C ATOM 349 SD MET A 25 -7.980 8.478 -1.032 1.00 2.05 S ATOM 350 CE MET A 25 -9.052 9.762 -0.391 1.00 2.34 C ATOM 0 H MET A 25 -6.557 3.551 -0.449 1.00 0.36 H new ATOM 0 HA MET A 25 -8.100 5.042 1.551 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.703 5.990 -0.393 1.00 0.68 H new ATOM 0 HB3 MET A 25 -8.036 5.489 -1.415 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.589 6.910 -0.204 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.379 7.287 1.007 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.839 10.702 -0.900 1.00 2.34 H new ATOM 0 HE2 MET A 25 -10.093 9.486 -0.561 1.00 2.34 H new ATOM 0 HE3 MET A 25 -8.878 9.881 0.678 1.00 2.34 H new ATOM 360 N ASN A 26 -10.487 4.671 0.429 1.00 0.73 N ATOM 361 CA ASN A 26 -11.834 4.117 0.241 1.00 0.98 C ATOM 362 C ASN A 26 -11.913 3.216 -0.988 1.00 0.94 C ATOM 363 O ASN A 26 -12.429 2.101 -0.909 1.00 1.33 O ATOM 364 CB ASN A 26 -12.872 5.231 0.156 1.00 1.24 C ATOM 365 CG ASN A 26 -13.049 5.954 1.481 1.00 1.98 C ATOM 366 OD1 ASN A 26 -12.852 5.375 2.549 1.00 2.63 O ATOM 367 ND2 ASN A 26 -13.419 7.221 1.425 1.00 2.59 N ATOM 0 H ASN A 26 -10.477 5.648 0.721 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.054 3.502 1.113 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.572 5.947 -0.609 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.828 4.811 -0.157 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -13.550 7.752 2.286 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.573 7.668 0.521 1.00 2.59 H new ATOM 374 N ARG A 27 -11.396 3.695 -2.112 1.00 0.67 N ATOM 375 CA ARG A 27 -11.177 2.841 -3.277 1.00 0.69 C ATOM 376 C ARG A 27 -9.879 3.209 -3.982 1.00 0.73 C ATOM 377 O ARG A 27 -9.809 3.241 -5.212 1.00 0.99 O ATOM 378 CB ARG A 27 -12.356 2.885 -4.253 1.00 0.81 C ATOM 379 CG ARG A 27 -13.490 1.919 -3.907 1.00 1.34 C ATOM 380 CD ARG A 27 -13.024 0.462 -3.883 1.00 1.23 C ATOM 381 NE ARG A 27 -12.158 0.179 -2.736 1.00 1.00 N ATOM 382 CZ ARG A 27 -11.264 -0.804 -2.685 1.00 1.31 C ATOM 383 NH1 ARG A 27 -11.147 -1.668 -3.685 1.00 2.08 N ATOM 384 NH2 ARG A 27 -10.489 -0.926 -1.619 1.00 1.65 N ATOM 0 H ARG A 27 -11.120 4.668 -2.244 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.096 1.816 -2.914 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.753 3.900 -4.280 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.993 2.658 -5.255 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.904 2.182 -2.934 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -14.293 2.029 -4.635 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.893 -0.195 -3.852 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -12.488 0.238 -4.805 1.00 1.23 H new ATOM 0 HE ARG A 27 -12.247 0.780 -1.917 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -11.747 -1.583 -4.506 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -10.457 -2.418 -3.633 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.580 -0.269 -0.844 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -9.801 -1.677 -1.572 1.00 1.65 H new ATOM 398 N LYS A 28 -8.852 3.494 -3.190 1.00 0.61 N ATOM 399 CA LYS A 28 -7.535 3.793 -3.711 1.00 0.68 C ATOM 400 C LYS A 28 -6.493 3.055 -2.895 1.00 0.63 C ATOM 401 O LYS A 28 -6.804 2.489 -1.862 1.00 1.05 O ATOM 402 CB LYS A 28 -7.278 5.292 -3.676 1.00 0.84 C ATOM 403 CG LYS A 28 -8.275 6.091 -4.491 1.00 1.18 C ATOM 404 CD LYS A 28 -8.071 7.582 -4.325 1.00 1.79 C ATOM 405 CE LYS A 28 -9.200 8.355 -4.976 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.235 8.163 -6.451 1.00 1.65 N ATOM 0 H LYS A 28 -8.914 3.523 -2.172 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.475 3.464 -4.749 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -7.308 5.634 -2.642 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.273 5.490 -4.049 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.179 5.826 -5.544 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -9.288 5.827 -4.187 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -8.018 7.831 -3.265 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.120 7.875 -4.769 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -10.150 8.037 -4.547 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -9.088 9.416 -4.752 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -9.968 8.775 -6.863 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.309 8.410 -6.855 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.452 7.169 -6.667 1.00 1.65 H new ATOM 420 N CYS A 29 -5.268 3.090 -3.351 1.00 0.58 N ATOM 421 CA CYS A 29 -4.178 2.349 -2.731 1.00 0.56 C ATOM 422 C CYS A 29 -2.998 3.281 -2.556 1.00 0.50 C ATOM 423 O CYS A 29 -2.615 3.999 -3.480 1.00 0.56 O ATOM 424 CB CYS A 29 -3.768 1.188 -3.628 1.00 0.83 C ATOM 425 SG CYS A 29 -2.971 -0.267 -2.848 1.00 1.23 S ATOM 0 H CYS A 29 -4.987 3.634 -4.167 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.501 1.960 -1.765 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.659 0.840 -4.151 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.086 1.576 -4.385 1.00 0.83 H new ATOM 430 N LYS A 30 -2.439 3.282 -1.378 1.00 0.51 N ATOM 431 CA LYS A 30 -1.305 4.138 -1.080 1.00 0.56 C ATOM 432 C LYS A 30 -0.164 3.346 -0.469 1.00 0.62 C ATOM 433 O LYS A 30 -0.373 2.406 0.291 1.00 0.90 O ATOM 434 CB LYS A 30 -1.706 5.249 -0.123 1.00 0.66 C ATOM 435 CG LYS A 30 -0.766 6.445 -0.140 1.00 0.79 C ATOM 436 CD LYS A 30 -0.776 7.130 -1.495 1.00 1.31 C ATOM 437 CE LYS A 30 -2.149 7.699 -1.816 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.220 8.228 -3.200 1.00 2.72 N ATOM 0 H LYS A 30 -2.746 2.699 -0.599 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.971 4.572 -2.022 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.712 5.586 -0.374 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.748 4.846 0.889 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -1.062 7.155 0.632 1.00 0.79 H new ATOM 0 HG3 LYS A 30 0.246 6.119 0.099 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -0.037 7.931 -1.506 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.486 6.418 -2.267 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.903 6.923 -1.685 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -2.386 8.496 -1.111 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -3.172 8.606 -3.379 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -1.518 8.986 -3.318 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -2.020 7.463 -3.875 1.00 2.72 H new ATOM 452 N CYS A 31 1.038 3.732 -0.811 1.00 0.48 N ATOM 453 CA CYS A 31 2.222 3.160 -0.221 1.00 0.49 C ATOM 454 C CYS A 31 2.995 4.213 0.535 1.00 0.56 C ATOM 455 O CYS A 31 2.840 5.414 0.300 1.00 0.69 O ATOM 456 CB CYS A 31 3.088 2.533 -1.304 1.00 0.62 C ATOM 457 SG CYS A 31 4.872 2.421 -0.936 1.00 1.39 S ATOM 0 H CYS A 31 1.224 4.453 -1.508 1.00 0.48 H new ATOM 0 HA CYS A 31 1.927 2.383 0.485 1.00 0.49 H new ATOM 0 HB2 CYS A 31 2.715 1.529 -1.504 1.00 0.62 H new ATOM 0 HB3 CYS A 31 2.962 3.108 -2.221 1.00 0.62 H new ATOM 462 N ASN A 32 3.833 3.752 1.432 1.00 0.64 N ATOM 463 CA ASN A 32 4.662 4.641 2.218 1.00 0.87 C ATOM 464 C ASN A 32 6.038 4.740 1.582 1.00 1.12 C ATOM 465 O ASN A 32 7.042 4.299 2.146 1.00 1.42 O ATOM 466 CB ASN A 32 4.765 4.165 3.675 1.00 1.14 C ATOM 467 CG ASN A 32 5.587 5.106 4.539 1.00 1.58 C ATOM 468 OD1 ASN A 32 5.653 6.311 4.286 1.00 2.12 O ATOM 469 ND2 ASN A 32 6.224 4.564 5.566 1.00 1.83 N ATOM 0 H ASN A 32 3.961 2.761 1.638 1.00 0.64 H new ATOM 0 HA ASN A 32 4.202 5.629 2.233 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.763 4.073 4.095 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.213 3.172 3.698 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.793 5.148 6.179 1.00 1.83 H new ATOM 0 HD22 ASN A 32 6.146 3.563 5.744 1.00 1.83 H new ATOM 476 N ARG A 33 6.067 5.282 0.372 1.00 1.17 N ATOM 477 CA ARG A 33 7.323 5.529 -0.314 1.00 1.57 C ATOM 478 C ARG A 33 8.109 6.595 0.433 1.00 1.90 C ATOM 479 O ARG A 33 7.718 7.763 0.462 1.00 2.03 O ATOM 480 CB ARG A 33 7.097 5.972 -1.763 1.00 1.75 C ATOM 481 CG ARG A 33 8.397 6.101 -2.548 1.00 2.23 C ATOM 482 CD ARG A 33 8.187 6.721 -3.918 1.00 2.59 C ATOM 483 NE ARG A 33 7.414 5.867 -4.822 1.00 3.11 N ATOM 484 CZ ARG A 33 7.337 6.073 -6.136 1.00 3.98 C ATOM 485 NH1 ARG A 33 8.031 7.060 -6.686 1.00 4.34 N ATOM 486 NH2 ARG A 33 6.592 5.290 -6.907 1.00 4.85 N ATOM 0 H ARG A 33 5.236 5.558 -0.152 1.00 1.17 H new ATOM 0 HA ARG A 33 7.887 4.596 -0.334 1.00 1.57 H new ATOM 0 HB2 ARG A 33 6.446 5.253 -2.261 1.00 1.75 H new ATOM 0 HB3 ARG A 33 6.577 6.930 -1.769 1.00 1.75 H new ATOM 0 HG2 ARG A 33 9.102 6.709 -1.981 1.00 2.23 H new ATOM 0 HG3 ARG A 33 8.848 5.115 -2.664 1.00 2.23 H new ATOM 0 HD2 ARG A 33 7.675 7.676 -3.803 1.00 2.59 H new ATOM 0 HD3 ARG A 33 9.157 6.932 -4.368 1.00 2.59 H new ATOM 0 HE ARG A 33 6.909 5.074 -4.426 1.00 3.11 H new ATOM 0 HH11 ARG A 33 8.619 7.656 -6.104 1.00 4.34 H new ATOM 0 HH12 ARG A 33 7.977 7.223 -7.691 1.00 4.34 H new ATOM 0 HH21 ARG A 33 6.068 4.518 -6.495 1.00 4.85 H new ATOM 0 HH22 ARG A 33 6.543 5.461 -7.911 1.00 4.85 H new ATOM 500 N CYS A 34 9.192 6.178 1.058 1.00 2.31 N ATOM 501 CA CYS A 34 10.032 7.079 1.823 1.00 2.80 C ATOM 502 C CYS A 34 11.451 7.046 1.272 1.00 3.51 C ATOM 503 O CYS A 34 12.222 6.139 1.653 1.00 4.11 O ATOM 504 CB CYS A 34 10.009 6.682 3.303 1.00 3.10 C ATOM 505 SG CYS A 34 10.913 7.806 4.393 1.00 3.93 S ATOM 506 OXT CYS A 34 11.781 7.909 0.432 1.00 3.88 O ATOM 0 H CYS A 34 9.514 5.210 1.051 1.00 2.31 H new ATOM 0 HA CYS A 34 9.651 8.097 1.737 1.00 2.80 H new ATOM 0 HB2 CYS A 34 8.972 6.628 3.636 1.00 3.10 H new ATOM 0 HB3 CYS A 34 10.429 5.681 3.405 1.00 3.10 H new ATOM 0 HG CYS A 34 10.830 7.382 5.619 1.00 3.93 H new TER 512 CYS A 34