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 -57:sc= 1.19 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 157:sc= 1.2 (180deg=0.726) USER MOD Single : A 17 THR OG1 : rot -17:sc= 0.396 USER MOD Single : A 19 CYS SG : rot -129:sc= -2.65! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -168:sc= -0.0445 (180deg=-0.194) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.0286 X(o=-0.029,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0615) USER MOD Single : A 30 LYS NZ :NH3+ -171:sc=-0.00693 (180deg=-0.0958) USER MOD Single : A 32 ASN : amide:sc= 0.144 X(o=0.14,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.720 -2.249 -8.542 1.00 2.00 N ATOM 2 CA ALA A 1 -2.831 -2.018 -7.083 1.00 1.43 C ATOM 3 C ALA A 1 -4.284 -1.767 -6.684 1.00 1.28 C ATOM 4 O ALA A 1 -4.801 -0.659 -6.841 1.00 1.42 O ATOM 5 CB ALA A 1 -1.952 -0.848 -6.667 1.00 1.34 C ATOM 0 H1 ALA A 1 -1.725 -2.417 -8.792 1.00 2.00 H new ATOM 0 H2 ALA A 1 -3.289 -3.079 -8.806 1.00 2.00 H new ATOM 0 H3 ALA A 1 -3.069 -1.413 -9.053 1.00 2.00 H new ATOM 0 HA ALA A 1 -2.487 -2.913 -6.565 1.00 1.43 H new ATOM 0 HB1 ALA A 1 -2.043 -0.689 -5.593 1.00 1.34 H new ATOM 0 HB2 ALA A 1 -0.913 -1.067 -6.915 1.00 1.34 H new ATOM 0 HB3 ALA A 1 -2.269 0.051 -7.195 1.00 1.34 H new ATOM 13 N SER A 2 -4.936 -2.808 -6.178 1.00 1.26 N ATOM 14 CA SER A 2 -6.305 -2.705 -5.702 1.00 1.20 C ATOM 15 C SER A 2 -6.380 -3.261 -4.284 1.00 1.05 C ATOM 16 O SER A 2 -5.905 -4.365 -4.017 1.00 1.51 O ATOM 17 CB SER A 2 -7.247 -3.470 -6.635 1.00 1.42 C ATOM 18 OG SER A 2 -8.603 -3.289 -6.264 1.00 1.94 O ATOM 0 H SER A 2 -4.531 -3.740 -6.088 1.00 1.26 H new ATOM 0 HA SER A 2 -6.615 -1.660 -5.694 1.00 1.20 H new ATOM 0 HB2 SER A 2 -7.100 -3.131 -7.660 1.00 1.42 H new ATOM 0 HB3 SER A 2 -7.001 -4.532 -6.612 1.00 1.42 H new ATOM 0 HG SER A 2 -9.180 -3.788 -6.879 1.00 1.94 H new ATOM 24 N CYS A 3 -6.958 -2.498 -3.373 1.00 0.70 N ATOM 25 CA CYS A 3 -6.963 -2.883 -1.979 1.00 0.56 C ATOM 26 C CYS A 3 -8.356 -2.970 -1.393 1.00 0.61 C ATOM 27 O CYS A 3 -9.287 -2.276 -1.813 1.00 0.78 O ATOM 28 CB CYS A 3 -6.151 -1.887 -1.164 1.00 0.61 C ATOM 29 SG CYS A 3 -6.564 -0.148 -1.502 1.00 1.11 S ATOM 0 H CYS A 3 -7.426 -1.615 -3.575 1.00 0.70 H new ATOM 0 HA CYS A 3 -6.521 -3.878 -1.931 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -6.306 -2.088 -0.104 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -5.092 -2.045 -1.367 1.00 0.61 H new ATOM 34 N ARG A 4 -8.477 -3.842 -0.411 1.00 0.59 N ATOM 35 CA ARG A 4 -9.637 -3.903 0.437 1.00 0.69 C ATOM 36 C ARG A 4 -9.228 -3.455 1.828 1.00 0.61 C ATOM 37 O ARG A 4 -10.027 -2.923 2.591 1.00 0.77 O ATOM 38 CB ARG A 4 -10.218 -5.317 0.470 1.00 0.84 C ATOM 39 CG ARG A 4 -11.467 -5.486 -0.374 1.00 1.19 C ATOM 40 CD ARG A 4 -11.194 -5.185 -1.838 1.00 1.97 C ATOM 41 NE ARG A 4 -12.425 -5.109 -2.622 1.00 2.75 N ATOM 42 CZ ARG A 4 -12.469 -4.743 -3.904 1.00 3.73 C ATOM 43 NH1 ARG A 4 -11.347 -4.480 -4.566 1.00 4.13 N ATOM 44 NH2 ARG A 4 -13.640 -4.660 -4.526 1.00 4.64 N ATOM 0 H ARG A 4 -7.762 -4.532 -0.182 1.00 0.59 H new ATOM 0 HA ARG A 4 -10.415 -3.247 0.047 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -9.460 -6.019 0.124 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -10.450 -5.580 1.502 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.840 -6.505 -0.274 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -12.249 -4.823 -0.005 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.654 -4.242 -1.919 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -10.548 -5.959 -2.252 1.00 1.97 H new ATOM 0 HE ARG A 4 -13.303 -5.350 -2.162 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -10.446 -4.558 -4.094 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -11.387 -4.201 -5.546 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -14.501 -4.876 -4.023 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -13.678 -4.381 -5.506 1.00 4.64 H new ATOM 58 N THR A 5 -7.956 -3.664 2.122 1.00 0.46 N ATOM 59 CA THR A 5 -7.355 -3.231 3.361 1.00 0.40 C ATOM 60 C THR A 5 -6.077 -2.444 3.057 1.00 0.34 C ATOM 61 O THR A 5 -5.573 -2.505 1.935 1.00 0.41 O ATOM 62 CB THR A 5 -7.024 -4.433 4.271 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.166 -5.352 3.583 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.287 -5.148 4.719 1.00 0.65 C ATOM 0 H THR A 5 -7.309 -4.145 1.497 1.00 0.46 H new ATOM 0 HA THR A 5 -8.067 -2.595 3.887 1.00 0.40 H new ATOM 0 HB THR A 5 -6.513 -4.053 5.156 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.594 -5.637 2.749 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.021 -5.990 5.358 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.919 -4.456 5.275 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.828 -5.512 3.846 1.00 0.65 H new ATOM 72 N PRO A 6 -5.538 -1.693 4.023 1.00 0.42 N ATOM 73 CA PRO A 6 -4.291 -0.953 3.844 1.00 0.54 C ATOM 74 C PRO A 6 -3.136 -1.888 3.519 1.00 0.54 C ATOM 75 O PRO A 6 -2.270 -1.580 2.700 1.00 0.67 O ATOM 76 CB PRO A 6 -4.079 -0.284 5.208 1.00 0.64 C ATOM 77 CG PRO A 6 -4.924 -1.049 6.157 1.00 0.74 C ATOM 78 CD PRO A 6 -6.095 -1.501 5.357 1.00 0.50 C ATOM 0 HA PRO A 6 -4.337 -0.244 3.018 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -3.030 -0.316 5.502 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -4.371 0.766 5.180 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.380 -1.897 6.574 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -5.236 -0.427 6.996 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.520 -2.424 5.752 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.892 -0.758 5.357 1.00 0.50 H new ATOM 86 N LYS A 7 -3.172 -3.058 4.143 1.00 0.50 N ATOM 87 CA LYS A 7 -2.143 -4.058 3.972 1.00 0.64 C ATOM 88 C LYS A 7 -2.187 -4.649 2.564 1.00 0.56 C ATOM 89 O LYS A 7 -1.253 -5.327 2.133 1.00 0.65 O ATOM 90 CB LYS A 7 -2.324 -5.152 5.031 1.00 0.84 C ATOM 91 CG LYS A 7 -1.148 -6.111 5.148 1.00 1.56 C ATOM 92 CD LYS A 7 -1.276 -6.988 6.385 1.00 1.95 C ATOM 93 CE LYS A 7 -1.272 -6.152 7.661 1.00 2.39 C ATOM 94 NZ LYS A 7 -1.482 -6.979 8.879 1.00 3.13 N ATOM 0 H LYS A 7 -3.918 -3.334 4.781 1.00 0.50 H new ATOM 0 HA LYS A 7 -1.165 -3.593 4.100 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -2.491 -4.680 5.999 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -3.222 -5.724 4.796 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.096 -6.738 4.258 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -0.217 -5.546 5.194 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -2.198 -7.566 6.330 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -0.453 -7.702 6.413 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -0.322 -5.623 7.743 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -2.054 -5.395 7.599 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -1.471 -6.367 9.720 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -2.400 -7.464 8.815 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -0.722 -7.685 8.955 1.00 3.13 H new ATOM 108 N ASP A 8 -3.273 -4.383 1.835 1.00 0.46 N ATOM 109 CA ASP A 8 -3.371 -4.851 0.450 1.00 0.49 C ATOM 110 C ASP A 8 -2.366 -4.154 -0.454 1.00 0.46 C ATOM 111 O ASP A 8 -1.965 -4.709 -1.480 1.00 0.56 O ATOM 112 CB ASP A 8 -4.777 -4.670 -0.112 1.00 0.55 C ATOM 113 CG ASP A 8 -5.696 -5.830 0.186 1.00 0.71 C ATOM 114 OD1 ASP A 8 -5.494 -6.922 -0.379 1.00 1.12 O ATOM 115 OD2 ASP A 8 -6.635 -5.653 0.986 1.00 1.29 O ATOM 0 H ASP A 8 -4.081 -3.858 2.170 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.140 -5.916 0.471 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.210 -3.758 0.299 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -4.714 -4.534 -1.192 1.00 0.55 H new ATOM 120 N CYS A 9 -1.958 -2.942 -0.099 1.00 0.45 N ATOM 121 CA CYS A 9 -0.976 -2.222 -0.899 1.00 0.47 C ATOM 122 C CYS A 9 0.430 -2.548 -0.435 1.00 0.40 C ATOM 123 O CYS A 9 1.396 -2.175 -1.087 1.00 0.41 O ATOM 124 CB CYS A 9 -1.173 -0.713 -0.810 1.00 0.59 C ATOM 125 SG CYS A 9 -2.911 -0.143 -0.819 1.00 1.03 S ATOM 0 H CYS A 9 -2.287 -2.442 0.727 1.00 0.45 H new ATOM 0 HA CYS A 9 -1.116 -2.539 -1.932 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.696 -0.355 0.103 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.652 -0.246 -1.646 1.00 0.59 H new ATOM 130 N ALA A 10 0.550 -3.251 0.675 1.00 0.43 N ATOM 131 CA ALA A 10 1.850 -3.472 1.295 1.00 0.46 C ATOM 132 C ALA A 10 2.794 -4.269 0.401 1.00 0.40 C ATOM 133 O ALA A 10 4.003 -4.027 0.402 1.00 0.43 O ATOM 134 CB ALA A 10 1.685 -4.154 2.642 1.00 0.59 C ATOM 0 H ALA A 10 -0.233 -3.680 1.168 1.00 0.43 H new ATOM 0 HA ALA A 10 2.306 -2.493 1.444 1.00 0.46 H new ATOM 0 HB1 ALA A 10 2.665 -4.312 3.092 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.082 -3.525 3.297 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.189 -5.115 2.505 1.00 0.59 H new ATOM 140 N ASP A 11 2.259 -5.209 -0.363 1.00 0.42 N ATOM 141 CA ASP A 11 3.102 -6.001 -1.254 1.00 0.47 C ATOM 142 C ASP A 11 3.539 -5.153 -2.448 1.00 0.41 C ATOM 143 O ASP A 11 4.737 -5.030 -2.702 1.00 0.42 O ATOM 144 CB ASP A 11 2.408 -7.284 -1.729 1.00 0.64 C ATOM 145 CG ASP A 11 3.383 -8.239 -2.395 1.00 0.79 C ATOM 146 OD1 ASP A 11 3.595 -8.119 -3.620 1.00 0.89 O ATOM 147 OD2 ASP A 11 3.947 -9.118 -1.708 1.00 0.96 O ATOM 0 H ASP A 11 1.266 -5.441 -0.387 1.00 0.42 H new ATOM 0 HA ASP A 11 3.980 -6.309 -0.687 1.00 0.47 H new ATOM 0 HB2 ASP A 11 1.938 -7.779 -0.879 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.613 -7.029 -2.430 1.00 0.64 H new ATOM 152 N PRO A 12 2.590 -4.553 -3.203 1.00 0.43 N ATOM 153 CA PRO A 12 2.919 -3.607 -4.268 1.00 0.49 C ATOM 154 C PRO A 12 3.826 -2.475 -3.794 1.00 0.41 C ATOM 155 O PRO A 12 4.761 -2.109 -4.494 1.00 0.47 O ATOM 156 CB PRO A 12 1.563 -3.059 -4.735 1.00 0.62 C ATOM 157 CG PRO A 12 0.556 -3.558 -3.755 1.00 0.65 C ATOM 158 CD PRO A 12 1.139 -4.789 -3.133 1.00 0.53 C ATOM 0 HA PRO A 12 3.477 -4.097 -5.066 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.572 -1.969 -4.764 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.330 -3.403 -5.743 1.00 0.62 H new ATOM 0 HG2 PRO A 12 0.346 -2.803 -2.997 1.00 0.65 H new ATOM 0 HG3 PRO A 12 -0.388 -3.784 -4.251 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.802 -4.917 -2.104 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.852 -5.689 -3.677 1.00 0.53 H new ATOM 166 N CYS A 13 3.577 -1.927 -2.610 1.00 0.36 N ATOM 167 CA CYS A 13 4.442 -0.898 -2.071 1.00 0.37 C ATOM 168 C CYS A 13 5.845 -1.436 -1.811 1.00 0.31 C ATOM 169 O CYS A 13 6.830 -0.713 -1.972 1.00 0.39 O ATOM 170 CB CYS A 13 3.833 -0.322 -0.802 1.00 0.44 C ATOM 171 SG CYS A 13 2.429 0.788 -1.108 1.00 1.49 S ATOM 0 H CYS A 13 2.789 -2.179 -2.013 1.00 0.36 H new ATOM 0 HA CYS A 13 4.532 -0.100 -2.808 1.00 0.37 H new ATOM 0 HB2 CYS A 13 3.505 -1.141 -0.162 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.603 0.222 -0.254 1.00 0.44 H new ATOM 176 N ARG A 14 5.949 -2.700 -1.439 1.00 0.25 N ATOM 177 CA ARG A 14 7.247 -3.324 -1.268 1.00 0.29 C ATOM 178 C ARG A 14 7.921 -3.566 -2.620 1.00 0.35 C ATOM 179 O ARG A 14 9.114 -3.846 -2.689 1.00 0.44 O ATOM 180 CB ARG A 14 7.114 -4.652 -0.511 1.00 0.36 C ATOM 181 CG ARG A 14 8.451 -5.285 -0.150 1.00 0.53 C ATOM 182 CD ARG A 14 8.354 -6.800 -0.020 1.00 0.98 C ATOM 183 NE ARG A 14 7.446 -7.223 1.037 1.00 1.37 N ATOM 184 CZ ARG A 14 7.853 -7.775 2.180 1.00 2.12 C ATOM 185 NH1 ARG A 14 9.144 -7.978 2.403 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.966 -8.153 3.092 1.00 2.88 N ATOM 0 H ARG A 14 5.154 -3.311 -1.251 1.00 0.25 H new ATOM 0 HA ARG A 14 7.868 -2.643 -0.685 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.543 -4.484 0.402 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.543 -5.352 -1.120 1.00 0.36 H new ATOM 0 HG2 ARG A 14 9.188 -5.034 -0.913 1.00 0.53 H new ATOM 0 HG3 ARG A 14 8.809 -4.864 0.789 1.00 0.53 H new ATOM 0 HD2 ARG A 14 8.019 -7.220 -0.969 1.00 0.98 H new ATOM 0 HD3 ARG A 14 9.346 -7.207 0.176 1.00 0.98 H new ATOM 0 HE ARG A 14 6.445 -7.090 0.895 1.00 1.37 H new ATOM 0 HH11 ARG A 14 9.831 -7.711 1.698 1.00 2.66 H new ATOM 0 HH12 ARG A 14 9.450 -8.401 3.279 1.00 2.66 H new ATOM 0 HH21 ARG A 14 5.969 -8.021 2.919 1.00 2.88 H new ATOM 0 HH22 ARG A 14 7.281 -8.575 3.966 1.00 2.88 H new ATOM 200 N LYS A 15 7.161 -3.444 -3.699 1.00 0.38 N ATOM 201 CA LYS A 15 7.691 -3.706 -5.025 1.00 0.49 C ATOM 202 C LYS A 15 7.957 -2.393 -5.734 1.00 0.55 C ATOM 203 O LYS A 15 8.869 -2.273 -6.553 1.00 0.65 O ATOM 204 CB LYS A 15 6.703 -4.544 -5.823 1.00 0.59 C ATOM 205 CG LYS A 15 6.363 -5.872 -5.157 1.00 1.29 C ATOM 206 CD LYS A 15 7.594 -6.753 -5.006 1.00 1.63 C ATOM 207 CE LYS A 15 7.370 -7.880 -4.008 1.00 2.43 C ATOM 208 NZ LYS A 15 6.212 -8.743 -4.369 1.00 3.13 N ATOM 0 H LYS A 15 6.180 -3.166 -3.681 1.00 0.38 H new ATOM 0 HA LYS A 15 8.626 -4.259 -4.937 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.786 -3.973 -5.967 1.00 0.59 H new ATOM 0 HB3 LYS A 15 7.117 -4.737 -6.813 1.00 0.59 H new ATOM 0 HG2 LYS A 15 5.925 -5.686 -4.176 1.00 1.29 H new ATOM 0 HG3 LYS A 15 5.611 -6.394 -5.748 1.00 1.29 H new ATOM 0 HD2 LYS A 15 7.859 -7.175 -5.976 1.00 1.63 H new ATOM 0 HD3 LYS A 15 8.438 -6.144 -4.682 1.00 1.63 H new ATOM 0 HE2 LYS A 15 8.270 -8.492 -3.949 1.00 2.43 H new ATOM 0 HE3 LYS A 15 7.207 -7.456 -3.017 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 6.323 -9.677 -3.924 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 5.332 -8.302 -4.033 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 6.171 -8.854 -5.402 1.00 3.13 H new ATOM 222 N GLU A 16 7.141 -1.419 -5.395 1.00 0.55 N ATOM 223 CA GLU A 16 7.213 -0.098 -5.983 1.00 0.69 C ATOM 224 C GLU A 16 8.204 0.763 -5.211 1.00 0.69 C ATOM 225 O GLU A 16 9.061 1.421 -5.807 1.00 0.82 O ATOM 226 CB GLU A 16 5.799 0.495 -5.978 1.00 0.78 C ATOM 227 CG GLU A 16 5.637 1.811 -6.740 1.00 1.06 C ATOM 228 CD GLU A 16 6.239 3.014 -6.041 1.00 1.90 C ATOM 229 OE1 GLU A 16 5.712 3.427 -4.989 1.00 2.52 O ATOM 230 OE2 GLU A 16 7.252 3.546 -6.529 1.00 2.59 O ATOM 0 H GLU A 16 6.403 -1.522 -4.698 1.00 0.55 H new ATOM 0 HA GLU A 16 7.573 -0.142 -7.011 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.114 -0.238 -6.404 1.00 0.78 H new ATOM 0 HB3 GLU A 16 5.493 0.654 -4.944 1.00 0.78 H new ATOM 0 HG2 GLU A 16 6.098 1.708 -7.722 1.00 1.06 H new ATOM 0 HG3 GLU A 16 4.575 1.994 -6.904 1.00 1.06 H new ATOM 237 N THR A 17 8.120 0.735 -3.888 1.00 0.61 N ATOM 238 CA THR A 17 8.961 1.575 -3.056 1.00 0.70 C ATOM 239 C THR A 17 9.986 0.716 -2.331 1.00 0.60 C ATOM 240 O THR A 17 11.120 1.130 -2.096 1.00 0.74 O ATOM 241 CB THR A 17 8.123 2.343 -2.013 1.00 0.83 C ATOM 242 OG1 THR A 17 6.970 2.920 -2.636 1.00 1.42 O ATOM 243 CG2 THR A 17 8.948 3.443 -1.361 1.00 1.43 C ATOM 0 H THR A 17 7.476 0.137 -3.370 1.00 0.61 H new ATOM 0 HA THR A 17 9.462 2.296 -3.702 1.00 0.70 H new ATOM 0 HB THR A 17 7.808 1.637 -1.245 1.00 0.83 H new ATOM 0 HG1 THR A 17 7.101 2.945 -3.607 1.00 1.42 H new ATOM 0 HG21 THR A 17 8.337 3.971 -0.629 1.00 1.43 H new ATOM 0 HG22 THR A 17 9.812 3.003 -0.862 1.00 1.43 H new ATOM 0 HG23 THR A 17 9.287 4.144 -2.124 1.00 1.43 H new ATOM 251 N GLY A 18 9.568 -0.480 -1.989 1.00 0.47 N ATOM 252 CA GLY A 18 10.427 -1.398 -1.281 1.00 0.48 C ATOM 253 C GLY A 18 10.042 -1.506 0.171 1.00 0.49 C ATOM 254 O GLY A 18 10.576 -2.336 0.906 1.00 0.69 O ATOM 0 H GLY A 18 8.635 -0.840 -2.191 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.373 -2.382 -1.747 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.462 -1.064 -1.360 1.00 0.48 H new ATOM 258 N CYS A 19 9.107 -0.663 0.580 1.00 0.44 N ATOM 259 CA CYS A 19 8.627 -0.639 1.944 1.00 0.51 C ATOM 260 C CYS A 19 7.314 -1.406 2.049 1.00 0.38 C ATOM 261 O CYS A 19 6.325 -1.032 1.419 1.00 0.33 O ATOM 262 CB CYS A 19 8.426 0.805 2.369 1.00 0.69 C ATOM 263 SG CYS A 19 9.775 1.899 1.863 1.00 1.17 S ATOM 0 H CYS A 19 8.662 0.023 -0.029 1.00 0.44 H new ATOM 0 HA CYS A 19 9.357 -1.114 2.599 1.00 0.51 H new ATOM 0 HB2 CYS A 19 7.491 1.173 1.946 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.323 0.846 3.453 1.00 0.69 H new ATOM 0 HG CYS A 19 10.188 2.582 2.889 1.00 1.17 H new ATOM 269 N PRO A 20 7.285 -2.484 2.847 1.00 0.39 N ATOM 270 CA PRO A 20 6.119 -3.369 2.947 1.00 0.35 C ATOM 271 C PRO A 20 5.028 -2.836 3.882 1.00 0.29 C ATOM 272 O PRO A 20 4.485 -3.575 4.708 1.00 0.37 O ATOM 273 CB PRO A 20 6.730 -4.649 3.512 1.00 0.48 C ATOM 274 CG PRO A 20 7.853 -4.181 4.371 1.00 0.55 C ATOM 275 CD PRO A 20 8.394 -2.935 3.717 1.00 0.53 C ATOM 0 HA PRO A 20 5.612 -3.487 1.989 1.00 0.35 H new ATOM 0 HB2 PRO A 20 5.999 -5.216 4.089 1.00 0.48 H new ATOM 0 HB3 PRO A 20 7.086 -5.304 2.716 1.00 0.48 H new ATOM 0 HG2 PRO A 20 7.507 -3.970 5.383 1.00 0.55 H new ATOM 0 HG3 PRO A 20 8.626 -4.945 4.451 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.657 -2.177 4.455 1.00 0.53 H new ATOM 0 HD3 PRO A 20 9.295 -3.145 3.141 1.00 0.53 H new ATOM 283 N TYR A 21 4.721 -1.556 3.761 1.00 0.26 N ATOM 284 CA TYR A 21 3.629 -0.958 4.493 1.00 0.27 C ATOM 285 C TYR A 21 2.663 -0.322 3.516 1.00 0.37 C ATOM 286 O TYR A 21 2.928 -0.280 2.315 1.00 0.60 O ATOM 287 CB TYR A 21 4.134 0.104 5.451 1.00 0.44 C ATOM 288 CG TYR A 21 5.152 -0.375 6.452 1.00 0.49 C ATOM 289 CD1 TYR A 21 4.770 -1.137 7.548 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.496 -0.059 6.310 1.00 0.60 C ATOM 291 CE1 TYR A 21 5.703 -1.573 8.472 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.431 -0.494 7.224 1.00 0.78 C ATOM 293 CZ TYR A 21 7.028 -1.245 8.305 1.00 1.14 C ATOM 294 OH TYR A 21 7.960 -1.674 9.219 1.00 1.51 O ATOM 0 H TYR A 21 5.222 -0.908 3.154 1.00 0.26 H new ATOM 0 HA TYR A 21 3.131 -1.738 5.068 1.00 0.27 H new ATOM 0 HB2 TYR A 21 4.571 0.917 4.871 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.283 0.519 5.991 1.00 0.44 H new ATOM 0 HD1 TYR A 21 3.729 -1.393 7.681 1.00 0.96 H new ATOM 0 HD2 TYR A 21 6.815 0.538 5.468 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.393 -2.167 9.319 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.474 -0.247 7.093 1.00 0.78 H new ATOM 0 HH TYR A 21 8.849 -1.357 8.953 1.00 1.51 H new ATOM 304 N GLY A 22 1.563 0.188 4.027 1.00 0.39 N ATOM 305 CA GLY A 22 0.625 0.875 3.172 1.00 0.50 C ATOM 306 C GLY A 22 -0.677 1.205 3.850 1.00 0.45 C ATOM 307 O GLY A 22 -0.984 0.695 4.925 1.00 0.57 O ATOM 0 H GLY A 22 1.301 0.141 5.012 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.082 1.797 2.812 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.423 0.257 2.297 1.00 0.50 H new ATOM 311 N LYS A 23 -1.437 2.076 3.206 1.00 0.42 N ATOM 312 CA LYS A 23 -2.745 2.475 3.663 1.00 0.42 C ATOM 313 C LYS A 23 -3.659 2.539 2.452 1.00 0.40 C ATOM 314 O LYS A 23 -3.270 3.049 1.410 1.00 0.54 O ATOM 315 CB LYS A 23 -2.672 3.848 4.321 1.00 0.52 C ATOM 316 CG LYS A 23 -3.429 3.971 5.636 1.00 0.71 C ATOM 317 CD LYS A 23 -4.936 4.009 5.433 1.00 1.57 C ATOM 318 CE LYS A 23 -5.361 5.178 4.553 1.00 2.04 C ATOM 319 NZ LYS A 23 -4.832 6.478 5.046 1.00 2.59 N ATOM 0 H LYS A 23 -1.152 2.529 2.338 1.00 0.42 H new ATOM 0 HA LYS A 23 -3.123 1.761 4.395 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.625 4.095 4.497 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -3.062 4.590 3.624 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -3.172 3.130 6.280 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.111 4.877 6.152 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -5.265 3.074 4.979 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -5.431 4.085 6.401 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -5.011 5.009 3.535 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -6.449 5.223 4.513 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -5.305 7.257 4.546 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -5.013 6.562 6.067 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -3.808 6.525 4.871 1.00 2.59 H new ATOM 333 N CYS A 24 -4.859 2.039 2.577 1.00 0.38 N ATOM 334 CA CYS A 24 -5.762 1.988 1.441 1.00 0.35 C ATOM 335 C CYS A 24 -6.740 3.147 1.523 1.00 0.36 C ATOM 336 O CYS A 24 -7.334 3.395 2.578 1.00 0.53 O ATOM 337 CB CYS A 24 -6.505 0.649 1.433 1.00 0.51 C ATOM 338 SG CYS A 24 -7.701 0.422 0.071 1.00 0.57 S ATOM 0 H CYS A 24 -5.239 1.661 3.445 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.196 2.073 0.513 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.770 -0.154 1.385 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.034 0.541 2.380 1.00 0.51 H new ATOM 343 N MET A 25 -6.896 3.873 0.428 1.00 0.36 N ATOM 344 CA MET A 25 -7.812 4.998 0.400 1.00 0.50 C ATOM 345 C MET A 25 -9.212 4.467 0.125 1.00 0.69 C ATOM 346 O MET A 25 -9.364 3.267 -0.092 1.00 0.93 O ATOM 347 CB MET A 25 -7.367 6.004 -0.650 1.00 0.68 C ATOM 348 CG MET A 25 -7.941 7.404 -0.466 1.00 1.00 C ATOM 349 SD MET A 25 -7.222 8.604 -1.602 1.00 2.05 S ATOM 350 CE MET A 25 -8.056 10.103 -1.075 1.00 2.34 C ATOM 0 H MET A 25 -6.402 3.704 -0.448 1.00 0.36 H new ATOM 0 HA MET A 25 -7.817 5.518 1.358 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.279 6.066 -0.637 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.654 5.634 -1.634 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.021 7.372 -0.613 1.00 1.00 H new ATOM 0 HG3 MET A 25 -7.768 7.731 0.559 1.00 1.00 H new ATOM 0 HE1 MET A 25 -7.718 10.941 -1.684 1.00 2.34 H new ATOM 0 HE2 MET A 25 -9.133 9.981 -1.192 1.00 2.34 H new ATOM 0 HE3 MET A 25 -7.825 10.299 -0.028 1.00 2.34 H new ATOM 360 N ASN A 26 -10.214 5.346 0.158 1.00 0.73 N ATOM 361 CA ASN A 26 -11.622 4.956 -0.043 1.00 0.98 C ATOM 362 C ASN A 26 -11.766 3.851 -1.086 1.00 0.94 C ATOM 363 O ASN A 26 -12.462 2.862 -0.865 1.00 1.33 O ATOM 364 CB ASN A 26 -12.465 6.165 -0.451 1.00 1.24 C ATOM 365 CG ASN A 26 -13.926 5.807 -0.679 1.00 1.98 C ATOM 366 OD1 ASN A 26 -14.723 5.782 0.246 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.294 5.554 -1.927 1.00 2.59 N ATOM 0 H ASN A 26 -10.081 6.344 0.323 1.00 0.73 H new ATOM 0 HA ASN A 26 -11.984 4.569 0.909 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.398 6.929 0.324 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -12.054 6.599 -1.363 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -15.267 5.331 -2.136 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -13.604 5.583 -2.678 1.00 2.59 H new ATOM 374 N ARG A 27 -11.098 4.022 -2.214 1.00 0.67 N ATOM 375 CA ARG A 27 -11.009 2.969 -3.211 1.00 0.69 C ATOM 376 C ARG A 27 -9.665 3.065 -3.926 1.00 0.73 C ATOM 377 O ARG A 27 -9.535 2.719 -5.098 1.00 0.99 O ATOM 378 CB ARG A 27 -12.165 3.075 -4.210 1.00 0.81 C ATOM 379 CG ARG A 27 -12.479 1.775 -4.944 1.00 1.34 C ATOM 380 CD ARG A 27 -13.121 0.739 -4.025 1.00 1.23 C ATOM 381 NE ARG A 27 -12.179 0.183 -3.049 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.534 -0.256 -1.843 1.00 1.31 C ATOM 383 NH1 ARG A 27 -13.804 -0.191 -1.453 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.620 -0.765 -1.026 1.00 1.65 N ATOM 0 H ARG A 27 -10.609 4.882 -2.463 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.083 1.999 -2.719 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -13.059 3.405 -3.680 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -11.927 3.845 -4.944 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -13.148 1.983 -5.779 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -11.561 1.366 -5.366 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -13.956 1.198 -3.496 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -13.532 -0.070 -4.629 1.00 1.23 H new ATOM 0 HE ARG A 27 -11.194 0.129 -3.309 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.510 0.196 -2.079 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -14.071 -0.528 -0.528 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -10.645 -0.820 -1.322 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.892 -1.101 -0.102 1.00 1.65 H new ATOM 398 N LYS A 28 -8.658 3.536 -3.196 1.00 0.61 N ATOM 399 CA LYS A 28 -7.342 3.767 -3.760 1.00 0.68 C ATOM 400 C LYS A 28 -6.293 3.117 -2.878 1.00 0.63 C ATOM 401 O LYS A 28 -6.599 2.648 -1.800 1.00 1.05 O ATOM 402 CB LYS A 28 -7.079 5.263 -3.876 1.00 0.84 C ATOM 403 CG LYS A 28 -8.179 6.020 -4.603 1.00 1.18 C ATOM 404 CD LYS A 28 -7.882 7.508 -4.691 1.00 1.79 C ATOM 405 CE LYS A 28 -9.074 8.278 -5.238 1.00 1.94 C ATOM 406 NZ LYS A 28 -9.432 7.847 -6.614 1.00 1.65 N ATOM 0 H LYS A 28 -8.735 3.765 -2.205 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.294 3.328 -4.756 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -6.961 5.681 -2.876 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -6.136 5.418 -4.400 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -8.296 5.613 -5.608 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -9.126 5.869 -4.085 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -7.623 7.888 -3.703 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -7.016 7.671 -5.332 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -9.931 8.136 -4.579 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -8.847 9.344 -5.240 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -10.181 8.464 -6.987 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -8.594 7.911 -7.227 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -9.771 6.864 -6.593 1.00 1.65 H new ATOM 420 N CYS A 29 -5.064 3.119 -3.330 1.00 0.58 N ATOM 421 CA CYS A 29 -3.986 2.434 -2.637 1.00 0.56 C ATOM 422 C CYS A 29 -2.849 3.398 -2.361 1.00 0.50 C ATOM 423 O CYS A 29 -2.417 4.149 -3.241 1.00 0.56 O ATOM 424 CB CYS A 29 -3.463 1.288 -3.496 1.00 0.83 C ATOM 425 SG CYS A 29 -3.511 -0.375 -2.746 1.00 1.23 S ATOM 0 H CYS A 29 -4.776 3.593 -4.186 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.371 2.044 -1.695 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.040 1.263 -4.420 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -2.432 1.510 -3.770 1.00 0.83 H new ATOM 430 N LYS A 30 -2.381 3.377 -1.143 1.00 0.51 N ATOM 431 CA LYS A 30 -1.264 4.209 -0.733 1.00 0.56 C ATOM 432 C LYS A 30 -0.284 3.392 0.086 1.00 0.62 C ATOM 433 O LYS A 30 -0.645 2.353 0.635 1.00 0.90 O ATOM 434 CB LYS A 30 -1.779 5.375 0.093 1.00 0.66 C ATOM 435 CG LYS A 30 -0.777 6.501 0.277 1.00 0.79 C ATOM 436 CD LYS A 30 -1.330 7.588 1.185 1.00 1.31 C ATOM 437 CE LYS A 30 -2.622 8.173 0.635 1.00 1.99 C ATOM 438 NZ LYS A 30 -2.429 8.803 -0.689 1.00 2.72 N ATOM 0 H LYS A 30 -2.757 2.786 -0.402 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.754 4.589 -1.618 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.674 5.775 -0.383 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -2.078 5.006 1.074 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.146 6.104 0.701 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.524 6.928 -0.693 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -1.510 7.177 2.178 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.590 8.380 1.297 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -3.371 7.385 0.555 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -3.011 8.913 1.335 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -3.291 9.319 -0.957 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -1.629 9.466 -0.645 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -2.231 8.068 -1.398 1.00 2.72 H new ATOM 452 N CYS A 31 0.943 3.832 0.151 1.00 0.48 N ATOM 453 CA CYS A 31 1.893 3.240 1.036 1.00 0.49 C ATOM 454 C CYS A 31 1.920 4.003 2.344 1.00 0.56 C ATOM 455 O CYS A 31 1.453 5.142 2.419 1.00 0.69 O ATOM 456 CB CYS A 31 3.263 3.268 0.405 1.00 0.62 C ATOM 457 SG CYS A 31 3.313 2.605 -1.285 1.00 1.39 S ATOM 0 H CYS A 31 1.305 4.606 -0.406 1.00 0.48 H new ATOM 0 HA CYS A 31 1.606 2.206 1.229 1.00 0.49 H new ATOM 0 HB2 CYS A 31 3.624 4.296 0.391 1.00 0.62 H new ATOM 0 HB3 CYS A 31 3.951 2.697 1.029 1.00 0.62 H new ATOM 462 N ASN A 32 2.469 3.385 3.360 1.00 0.64 N ATOM 463 CA ASN A 32 2.585 4.013 4.668 1.00 0.87 C ATOM 464 C ASN A 32 4.047 4.316 4.935 1.00 1.12 C ATOM 465 O ASN A 32 4.675 3.727 5.816 1.00 1.42 O ATOM 466 CB ASN A 32 2.011 3.114 5.769 1.00 1.14 C ATOM 467 CG ASN A 32 1.762 3.862 7.065 1.00 1.58 C ATOM 468 OD1 ASN A 32 0.676 4.396 7.292 1.00 2.12 O ATOM 469 ND2 ASN A 32 2.762 3.899 7.920 1.00 1.83 N ATOM 0 H ASN A 32 2.848 2.439 3.313 1.00 0.64 H new ATOM 0 HA ASN A 32 2.009 4.938 4.673 1.00 0.87 H new ATOM 0 HB2 ASN A 32 1.076 2.674 5.423 1.00 1.14 H new ATOM 0 HB3 ASN A 32 2.700 2.291 5.956 1.00 1.14 H new ATOM 0 HD21 ASN A 32 2.654 4.384 8.811 1.00 1.83 H new ATOM 0 HD22 ASN A 32 3.645 3.443 7.692 1.00 1.83 H new ATOM 476 N ARG A 33 4.592 5.202 4.123 1.00 1.17 N ATOM 477 CA ARG A 33 5.993 5.567 4.193 1.00 1.57 C ATOM 478 C ARG A 33 6.110 7.070 3.960 1.00 1.90 C ATOM 479 O ARG A 33 6.795 7.537 3.061 1.00 2.03 O ATOM 480 CB ARG A 33 6.766 4.754 3.141 1.00 1.75 C ATOM 481 CG ARG A 33 8.280 4.685 3.336 1.00 2.23 C ATOM 482 CD ARG A 33 9.009 5.773 2.564 1.00 2.59 C ATOM 483 NE ARG A 33 8.501 5.900 1.198 1.00 3.11 N ATOM 484 CZ ARG A 33 8.430 7.055 0.539 1.00 3.98 C ATOM 485 NH1 ARG A 33 8.897 8.166 1.096 1.00 4.34 N ATOM 486 NH2 ARG A 33 7.879 7.108 -0.659 1.00 4.85 N ATOM 0 H ARG A 33 4.073 5.690 3.394 1.00 1.17 H new ATOM 0 HA ARG A 33 6.420 5.341 5.170 1.00 1.57 H new ATOM 0 HB2 ARG A 33 6.373 3.737 3.134 1.00 1.75 H new ATOM 0 HB3 ARG A 33 6.564 5.181 2.159 1.00 1.75 H new ATOM 0 HG2 ARG A 33 8.512 4.777 4.397 1.00 2.23 H new ATOM 0 HG3 ARG A 33 8.642 3.709 3.014 1.00 2.23 H new ATOM 0 HD2 ARG A 33 8.898 6.725 3.084 1.00 2.59 H new ATOM 0 HD3 ARG A 33 10.075 5.548 2.536 1.00 2.59 H new ATOM 0 HE ARG A 33 8.183 5.055 0.723 1.00 3.11 H new ATOM 0 HH11 ARG A 33 9.310 8.135 2.028 1.00 4.34 H new ATOM 0 HH12 ARG A 33 8.843 9.051 0.592 1.00 4.34 H new ATOM 0 HH21 ARG A 33 7.504 6.261 -1.086 1.00 4.85 H new ATOM 0 HH22 ARG A 33 7.828 7.996 -1.158 1.00 4.85 H new ATOM 500 N CYS A 34 5.397 7.815 4.780 1.00 2.31 N ATOM 501 CA CYS A 34 5.331 9.261 4.643 1.00 2.80 C ATOM 502 C CYS A 34 4.593 9.858 5.836 1.00 3.51 C ATOM 503 O CYS A 34 3.345 9.883 5.816 1.00 4.11 O ATOM 504 CB CYS A 34 4.626 9.639 3.331 1.00 3.10 C ATOM 505 SG CYS A 34 4.669 11.404 2.930 1.00 3.93 S ATOM 506 OXT CYS A 34 5.266 10.292 6.795 1.00 3.88 O ATOM 0 H CYS A 34 4.850 7.442 5.556 1.00 2.31 H new ATOM 0 HA CYS A 34 6.344 9.664 4.617 1.00 2.80 H new ATOM 0 HB2 CYS A 34 5.086 9.083 2.514 1.00 3.10 H new ATOM 0 HB3 CYS A 34 3.586 9.319 3.388 1.00 3.10 H new ATOM 0 HG CYS A 34 4.049 11.609 1.806 1.00 3.93 H new TER 512 CYS A 34