USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 272 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 7 HIS : no HD1:sc= -0.362 X(o=-0.36,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.258 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 12 LYS NZ :NH3+ 160:sc= 1.24 (180deg=1.06) USER MOD Single : A 15 HIS : no HD1:sc= -0.703 X(o=-0.7,f=-0.77) USER MOD Single : A 18 SER OG : rot 180:sc= -0.16 USER MOD Single : A 20 LYS NZ :NH3+ -167:sc= -0.0242 (180deg=-0.215) USER MOD Single : A 27 GLN : amide:sc= -2.3! C(o=-2.3!,f=-4!) USER MOD Single : A 34 LYS NZ :NH3+ 149:sc= -1.59! (180deg=-3.07!) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= 1.2 (180deg=0.962) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.550 4.005 -2.839 1.00 0.00 N ATOM 87 CA HIS A 7 11.456 4.740 -2.225 1.00 0.00 C ATOM 88 C HIS A 7 10.574 3.800 -1.431 1.00 0.00 C ATOM 89 O HIS A 7 10.036 2.840 -1.982 1.00 0.00 O ATOM 90 CB HIS A 7 10.602 5.440 -3.281 1.00 0.00 C ATOM 91 CG HIS A 7 11.197 6.702 -3.817 1.00 0.00 C ATOM 92 ND1 HIS A 7 11.526 6.878 -5.143 1.00 0.00 N ATOM 93 CD2 HIS A 7 11.489 7.868 -3.199 1.00 0.00 C ATOM 94 CE1 HIS A 7 11.996 8.097 -5.317 1.00 0.00 C ATOM 95 NE2 HIS A 7 11.985 8.719 -4.153 1.00 0.00 N ATOM 0 HA HIS A 7 11.892 5.489 -1.565 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.433 4.752 -4.109 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.627 5.666 -2.851 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.356 8.088 -2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 7 12.333 8.516 -6.254 1.00 0.00 H new ATOM 0 HE2 HIS A 7 12.295 9.677 -3.990 1.00 0.00 H new ATOM 104 N THR A 8 10.430 4.069 -0.145 1.00 0.00 N ATOM 105 CA THR A 8 9.550 3.285 0.694 1.00 0.00 C ATOM 106 C THR A 8 8.090 3.568 0.375 1.00 0.00 C ATOM 107 O THR A 8 7.779 4.383 -0.495 1.00 0.00 O ATOM 108 CB THR A 8 9.820 3.538 2.184 1.00 0.00 C ATOM 109 OG1 THR A 8 10.129 4.922 2.396 1.00 0.00 O ATOM 110 CG2 THR A 8 10.965 2.666 2.668 1.00 0.00 C ATOM 0 H THR A 8 10.913 4.826 0.338 1.00 0.00 H new ATOM 0 HA THR A 8 9.756 2.236 0.482 1.00 0.00 H new ATOM 0 HB THR A 8 8.925 3.283 2.752 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.298 5.077 3.349 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.145 2.856 3.726 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.708 1.616 2.527 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.865 2.899 2.099 1.00 0.00 H new ATOM 118 N CYS A 9 7.200 2.901 1.072 1.00 0.00 N ATOM 119 CA CYS A 9 5.783 3.066 0.833 1.00 0.00 C ATOM 120 C CYS A 9 5.208 4.075 1.804 1.00 0.00 C ATOM 121 O CYS A 9 4.876 5.209 1.424 1.00 0.00 O ATOM 122 CB CYS A 9 5.064 1.727 0.983 1.00 0.00 C ATOM 123 SG CYS A 9 3.255 1.844 0.851 1.00 0.00 S ATOM 0 H CYS A 9 7.432 2.237 1.811 1.00 0.00 H new ATOM 0 HA CYS A 9 5.638 3.430 -0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.431 1.041 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.321 1.294 1.950 1.00 0.00 H new ATOM 128 N GLN A 10 5.128 3.678 3.063 1.00 0.00 N ATOM 129 CA GLN A 10 4.602 4.556 4.088 1.00 0.00 C ATOM 130 C GLN A 10 5.660 5.578 4.436 1.00 0.00 C ATOM 131 O GLN A 10 6.611 5.289 5.165 1.00 0.00 O ATOM 132 CB GLN A 10 4.181 3.750 5.321 1.00 0.00 C ATOM 133 CG GLN A 10 5.118 2.600 5.632 1.00 0.00 C ATOM 134 CD GLN A 10 4.562 1.636 6.653 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.801 2.011 7.542 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.935 0.375 6.524 1.00 0.00 N ATOM 0 H GLN A 10 5.419 2.759 3.396 1.00 0.00 H new ATOM 0 HA GLN A 10 3.714 5.070 3.719 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.134 4.415 6.183 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.176 3.359 5.165 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.335 2.058 4.711 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.064 3.000 5.997 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.569 0.105 5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.589 -0.328 7.177 1.00 0.00 H new ATOM 145 N ASP A 11 5.450 6.777 3.922 1.00 0.00 N ATOM 146 CA ASP A 11 6.402 7.877 4.011 1.00 0.00 C ATOM 147 C ASP A 11 6.059 8.897 2.936 1.00 0.00 C ATOM 148 O ASP A 11 5.920 10.087 3.214 1.00 0.00 O ATOM 149 CB ASP A 11 7.855 7.405 3.818 1.00 0.00 C ATOM 150 CG ASP A 11 8.858 8.527 4.002 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.249 8.801 5.157 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.266 9.140 2.993 1.00 0.00 O ATOM 0 H ASP A 11 4.596 7.021 3.420 1.00 0.00 H new ATOM 0 HA ASP A 11 6.330 8.313 5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.072 6.607 4.529 1.00 0.00 H new ATOM 0 HB3 ASP A 11 7.967 6.982 2.820 1.00 0.00 H new ATOM 157 N LYS A 12 5.912 8.416 1.697 1.00 0.00 N ATOM 158 CA LYS A 12 5.557 9.290 0.588 1.00 0.00 C ATOM 159 C LYS A 12 4.063 9.243 0.309 1.00 0.00 C ATOM 160 O LYS A 12 3.447 10.258 -0.010 1.00 0.00 O ATOM 161 CB LYS A 12 6.274 8.848 -0.698 1.00 0.00 C ATOM 162 CG LYS A 12 7.792 8.790 -0.628 1.00 0.00 C ATOM 163 CD LYS A 12 8.299 7.659 0.246 1.00 0.00 C ATOM 164 CE LYS A 12 9.810 7.538 0.180 1.00 0.00 C ATOM 165 NZ LYS A 12 10.492 8.771 0.652 1.00 0.00 N ATOM 0 H LYS A 12 6.033 7.435 1.444 1.00 0.00 H new ATOM 0 HA LYS A 12 5.856 10.299 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.905 7.861 -0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.993 9.530 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.193 8.672 -1.635 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.170 9.737 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.992 7.830 1.278 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.844 6.721 -0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.132 6.692 0.787 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.112 7.328 -0.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.474 8.547 0.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.489 9.482 -0.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 9.992 9.149 1.482 1.00 0.00 H new ATOM 179 N GLY A 13 3.482 8.065 0.453 1.00 0.00 N ATOM 180 CA GLY A 13 2.093 7.883 0.087 1.00 0.00 C ATOM 181 C GLY A 13 1.246 7.336 1.203 1.00 0.00 C ATOM 182 O GLY A 13 0.772 8.072 2.065 1.00 0.00 O ATOM 0 H GLY A 13 3.945 7.232 0.816 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.682 8.840 -0.235 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.036 7.208 -0.767 1.00 0.00 H new ATOM 186 N GLY A 14 1.061 6.032 1.177 1.00 0.00 N ATOM 187 CA GLY A 14 0.244 5.372 2.161 1.00 0.00 C ATOM 188 C GLY A 14 0.957 4.182 2.745 1.00 0.00 C ATOM 189 O GLY A 14 2.151 4.023 2.543 1.00 0.00 O ATOM 0 H GLY A 14 1.470 5.410 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.012 6.073 2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.693 5.051 1.705 1.00 0.00 H new ATOM 193 N HIS A 15 0.236 3.353 3.470 1.00 0.00 N ATOM 194 CA HIS A 15 0.818 2.165 4.068 1.00 0.00 C ATOM 195 C HIS A 15 0.675 0.975 3.124 1.00 0.00 C ATOM 196 O HIS A 15 -0.126 1.006 2.186 1.00 0.00 O ATOM 197 CB HIS A 15 0.137 1.867 5.408 1.00 0.00 C ATOM 198 CG HIS A 15 -1.223 1.256 5.280 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.594 0.110 5.948 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.296 1.631 4.548 1.00 0.00 C ATOM 201 CE1 HIS A 15 -2.832 -0.198 5.632 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.283 0.707 4.783 1.00 0.00 N ATOM 0 H HIS A 15 -0.758 3.479 3.661 1.00 0.00 H new ATOM 0 HA HIS A 15 1.879 2.341 4.244 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.773 1.195 5.985 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.055 2.794 5.976 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.364 2.493 3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.386 -1.047 6.004 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.215 0.718 4.369 1.00 0.00 H new ATOM 211 N CYS A 16 1.433 -0.073 3.391 1.00 0.00 N ATOM 212 CA CYS A 16 1.400 -1.264 2.562 1.00 0.00 C ATOM 213 C CYS A 16 0.181 -2.101 2.887 1.00 0.00 C ATOM 214 O CYS A 16 -0.129 -2.338 4.055 1.00 0.00 O ATOM 215 CB CYS A 16 2.664 -2.090 2.769 1.00 0.00 C ATOM 216 SG CYS A 16 4.186 -1.228 2.260 1.00 0.00 S ATOM 0 H CYS A 16 2.081 -0.123 4.178 1.00 0.00 H new ATOM 0 HA CYS A 16 1.347 -0.953 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.744 -2.360 3.822 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.577 -3.020 2.207 1.00 0.00 H new ATOM 221 N VAL A 17 -0.521 -2.529 1.854 1.00 0.00 N ATOM 222 CA VAL A 17 -1.694 -3.357 2.038 1.00 0.00 C ATOM 223 C VAL A 17 -1.540 -4.677 1.316 1.00 0.00 C ATOM 224 O VAL A 17 -0.936 -4.760 0.242 1.00 0.00 O ATOM 225 CB VAL A 17 -2.980 -2.663 1.550 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.129 -1.300 2.197 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.005 -2.551 0.035 1.00 0.00 C ATOM 0 H VAL A 17 -0.298 -2.316 0.882 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.784 -3.531 3.110 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.828 -3.278 1.849 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.043 -0.826 1.840 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.179 -1.415 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.272 -0.678 1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.925 -2.057 -0.278 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.147 -1.968 -0.301 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.961 -3.548 -0.404 1.00 0.00 H new ATOM 237 N SER A 18 -2.068 -5.702 1.939 1.00 0.00 N ATOM 238 CA SER A 18 -2.064 -7.027 1.380 1.00 0.00 C ATOM 239 C SER A 18 -3.101 -7.111 0.266 1.00 0.00 C ATOM 240 O SER A 18 -4.065 -6.343 0.260 1.00 0.00 O ATOM 241 CB SER A 18 -2.345 -8.036 2.486 1.00 0.00 C ATOM 242 OG SER A 18 -3.651 -7.880 3.013 1.00 0.00 O ATOM 0 H SER A 18 -2.515 -5.637 2.854 1.00 0.00 H new ATOM 0 HA SER A 18 -1.089 -7.256 0.949 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.228 -9.047 2.096 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.613 -7.915 3.284 1.00 0.00 H new ATOM 0 HG SER A 18 -3.800 -8.543 3.719 1.00 0.00 H new ATOM 248 N PRO A 19 -2.882 -8.000 -0.721 1.00 0.00 N ATOM 249 CA PRO A 19 -3.773 -8.178 -1.885 1.00 0.00 C ATOM 250 C PRO A 19 -5.202 -8.635 -1.531 1.00 0.00 C ATOM 251 O PRO A 19 -5.832 -9.374 -2.290 1.00 0.00 O ATOM 252 CB PRO A 19 -3.070 -9.264 -2.707 1.00 0.00 C ATOM 253 CG PRO A 19 -2.195 -9.966 -1.734 1.00 0.00 C ATOM 254 CD PRO A 19 -1.725 -8.899 -0.796 1.00 0.00 C ATOM 0 HA PRO A 19 -3.918 -7.229 -2.402 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.790 -9.948 -3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.489 -8.831 -3.521 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.741 -10.746 -1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.356 -10.449 -2.235 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.465 -9.305 0.181 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.840 -8.388 -1.175 1.00 0.00 H new ATOM 262 N LYS A 20 -5.697 -8.198 -0.383 1.00 0.00 N ATOM 263 CA LYS A 20 -7.038 -8.534 0.072 1.00 0.00 C ATOM 264 C LYS A 20 -7.675 -7.316 0.754 1.00 0.00 C ATOM 265 O LYS A 20 -8.742 -7.406 1.361 1.00 0.00 O ATOM 266 CB LYS A 20 -6.961 -9.723 1.042 1.00 0.00 C ATOM 267 CG LYS A 20 -8.303 -10.355 1.388 1.00 0.00 C ATOM 268 CD LYS A 20 -8.973 -10.959 0.164 1.00 0.00 C ATOM 269 CE LYS A 20 -10.268 -11.668 0.529 1.00 0.00 C ATOM 270 NZ LYS A 20 -10.037 -12.852 1.400 1.00 0.00 N ATOM 0 H LYS A 20 -5.179 -7.599 0.261 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.659 -8.814 -0.779 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.317 -10.487 0.607 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.483 -9.391 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.157 -11.129 2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.958 -9.602 1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.180 -10.174 -0.563 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.293 -11.665 -0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.931 -10.969 1.038 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.776 -11.984 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.903 -13.426 1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.262 -13.424 1.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.784 -12.535 2.358 1.00 0.00 H new ATOM 284 N ILE A 21 -7.014 -6.168 0.634 1.00 0.00 N ATOM 285 CA ILE A 21 -7.445 -4.952 1.320 1.00 0.00 C ATOM 286 C ILE A 21 -8.107 -3.973 0.350 1.00 0.00 C ATOM 287 O ILE A 21 -7.709 -3.870 -0.812 1.00 0.00 O ATOM 288 CB ILE A 21 -6.248 -4.252 2.005 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.527 -5.219 2.947 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.696 -3.011 2.768 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.402 -5.770 4.055 1.00 0.00 C ATOM 0 H ILE A 21 -6.175 -6.054 0.066 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.172 -5.250 2.076 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.556 -3.938 1.224 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.131 -6.050 2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.674 -4.707 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.832 -2.541 3.238 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.160 -2.307 2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.416 -3.296 3.535 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.817 -6.446 4.678 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.778 -4.948 4.665 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.242 -6.312 3.620 1.00 0.00 H new ATOM 303 N ARG A 22 -9.118 -3.261 0.839 1.00 0.00 N ATOM 304 CA ARG A 22 -9.830 -2.271 0.052 1.00 0.00 C ATOM 305 C ARG A 22 -9.045 -0.961 0.009 1.00 0.00 C ATOM 306 O ARG A 22 -8.818 -0.327 1.037 1.00 0.00 O ATOM 307 CB ARG A 22 -11.217 -2.051 0.665 1.00 0.00 C ATOM 308 CG ARG A 22 -12.201 -1.312 -0.229 1.00 0.00 C ATOM 309 CD ARG A 22 -11.940 0.188 -0.263 1.00 0.00 C ATOM 310 NE ARG A 22 -11.861 0.762 1.080 1.00 0.00 N ATOM 311 CZ ARG A 22 -12.863 1.402 1.680 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.041 1.517 1.084 1.00 0.00 N ATOM 313 NH2 ARG A 22 -12.680 1.930 2.881 1.00 0.00 N ATOM 0 H ARG A 22 -9.464 -3.358 1.794 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.941 -2.628 -0.972 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.642 -3.021 0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.103 -1.493 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -12.139 -1.712 -1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.216 -1.494 0.124 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.009 0.382 -0.795 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.735 0.682 -0.822 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.983 0.666 1.589 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.186 1.114 0.158 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.803 2.009 1.551 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.774 1.846 3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.445 2.421 3.344 1.00 0.00 H new ATOM 327 N CYS A 23 -8.641 -0.563 -1.185 1.00 0.00 N ATOM 328 CA CYS A 23 -7.882 0.661 -1.381 1.00 0.00 C ATOM 329 C CYS A 23 -8.792 1.827 -1.746 1.00 0.00 C ATOM 330 O CYS A 23 -9.724 1.675 -2.536 1.00 0.00 O ATOM 331 CB CYS A 23 -6.872 0.452 -2.506 1.00 0.00 C ATOM 332 SG CYS A 23 -5.711 -0.924 -2.223 1.00 0.00 S ATOM 0 H CYS A 23 -8.829 -1.078 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.374 0.898 -0.446 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.412 0.271 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.302 1.371 -2.643 1.00 0.00 H new ATOM 337 N LEU A 24 -8.524 2.990 -1.163 1.00 0.00 N ATOM 338 CA LEU A 24 -9.188 4.217 -1.581 1.00 0.00 C ATOM 339 C LEU A 24 -8.442 4.822 -2.754 1.00 0.00 C ATOM 340 O LEU A 24 -9.032 5.146 -3.785 1.00 0.00 O ATOM 341 CB LEU A 24 -9.265 5.238 -0.440 1.00 0.00 C ATOM 342 CG LEU A 24 -10.456 5.094 0.511 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.769 5.197 -0.248 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.379 3.786 1.271 1.00 0.00 C ATOM 0 H LEU A 24 -7.854 3.108 -0.403 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.207 3.964 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.348 5.169 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.291 6.237 -0.875 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.415 5.911 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.601 5.092 0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.829 6.167 -0.741 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.820 4.406 -0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.235 3.704 1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.389 2.955 0.566 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.458 3.757 1.853 1.00 0.00 H new ATOM 356 N GLU A 25 -7.140 4.970 -2.591 1.00 0.00 N ATOM 357 CA GLU A 25 -6.298 5.478 -3.654 1.00 0.00 C ATOM 358 C GLU A 25 -5.001 4.684 -3.714 1.00 0.00 C ATOM 359 O GLU A 25 -4.255 4.628 -2.741 1.00 0.00 O ATOM 360 CB GLU A 25 -6.010 6.965 -3.432 1.00 0.00 C ATOM 361 CG GLU A 25 -5.243 7.611 -4.571 1.00 0.00 C ATOM 362 CD GLU A 25 -5.987 7.523 -5.887 1.00 0.00 C ATOM 363 OE1 GLU A 25 -6.700 8.486 -6.238 1.00 0.00 O ATOM 364 OE2 GLU A 25 -5.881 6.486 -6.571 1.00 0.00 O ATOM 0 H GLU A 25 -6.643 4.744 -1.729 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.818 5.366 -4.605 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.954 7.493 -3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.442 7.083 -2.509 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.055 8.658 -4.332 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.271 7.127 -4.672 1.00 0.00 H new ATOM 371 N GLU A 26 -4.750 4.044 -4.842 1.00 0.00 N ATOM 372 CA GLU A 26 -3.528 3.277 -5.014 1.00 0.00 C ATOM 373 C GLU A 26 -2.353 4.197 -5.318 1.00 0.00 C ATOM 374 O GLU A 26 -2.500 5.223 -5.987 1.00 0.00 O ATOM 375 CB GLU A 26 -3.689 2.237 -6.119 1.00 0.00 C ATOM 376 CG GLU A 26 -4.701 1.151 -5.790 1.00 0.00 C ATOM 377 CD GLU A 26 -4.834 0.132 -6.901 1.00 0.00 C ATOM 378 OE1 GLU A 26 -4.137 -0.901 -6.854 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.618 0.377 -7.843 1.00 0.00 O ATOM 0 H GLU A 26 -5.373 4.039 -5.650 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.325 2.754 -4.079 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.993 2.739 -7.037 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.722 1.774 -6.314 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.403 0.646 -4.871 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.672 1.608 -5.601 1.00 0.00 H new ATOM 386 N GLN A 27 -1.192 3.825 -4.812 1.00 0.00 N ATOM 387 CA GLN A 27 0.008 4.627 -4.941 1.00 0.00 C ATOM 388 C GLN A 27 1.212 3.686 -5.057 1.00 0.00 C ATOM 389 O GLN A 27 1.112 2.492 -4.733 1.00 0.00 O ATOM 390 CB GLN A 27 0.084 5.578 -3.723 1.00 0.00 C ATOM 391 CG GLN A 27 1.411 5.623 -2.981 1.00 0.00 C ATOM 392 CD GLN A 27 2.405 6.597 -3.585 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.383 6.872 -4.786 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.296 7.112 -2.753 1.00 0.00 N ATOM 0 H GLN A 27 -1.055 2.955 -4.298 1.00 0.00 H new ATOM 0 HA GLN A 27 0.001 5.246 -5.838 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.152 6.587 -4.062 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.693 5.289 -3.015 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.229 5.898 -1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.849 4.625 -2.974 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.279 6.857 -1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.000 7.764 -3.099 1.00 0.00 H new ATOM 403 N LEU A 28 2.328 4.195 -5.558 1.00 0.00 N ATOM 404 CA LEU A 28 3.505 3.368 -5.749 1.00 0.00 C ATOM 405 C LEU A 28 4.525 3.592 -4.646 1.00 0.00 C ATOM 406 O LEU A 28 4.702 4.703 -4.147 1.00 0.00 O ATOM 407 CB LEU A 28 4.126 3.577 -7.136 1.00 0.00 C ATOM 408 CG LEU A 28 4.288 5.022 -7.623 1.00 0.00 C ATOM 409 CD1 LEU A 28 5.396 5.750 -6.877 1.00 0.00 C ATOM 410 CD2 LEU A 28 4.577 5.014 -9.107 1.00 0.00 C ATOM 0 H LEU A 28 2.441 5.170 -5.837 1.00 0.00 H new ATOM 0 HA LEU A 28 3.182 2.328 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.110 3.108 -7.139 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.515 3.042 -7.863 1.00 0.00 H new ATOM 0 HG LEU A 28 3.359 5.557 -7.425 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.478 6.770 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.164 5.773 -5.812 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.341 5.230 -7.031 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.693 6.038 -9.461 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.496 4.458 -9.296 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.751 4.539 -9.636 1.00 0.00 H new ATOM 422 N GLY A 29 5.170 2.517 -4.263 1.00 0.00 N ATOM 423 CA GLY A 29 6.106 2.555 -3.166 1.00 0.00 C ATOM 424 C GLY A 29 6.829 1.241 -3.028 1.00 0.00 C ATOM 425 O GLY A 29 6.741 0.388 -3.914 1.00 0.00 O ATOM 0 H GLY A 29 5.063 1.600 -4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.828 3.356 -3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.578 2.783 -2.240 1.00 0.00 H new ATOM 429 N LEU A 30 7.544 1.068 -1.931 1.00 0.00 N ATOM 430 CA LEU A 30 8.171 -0.203 -1.641 1.00 0.00 C ATOM 431 C LEU A 30 7.442 -0.926 -0.531 1.00 0.00 C ATOM 432 O LEU A 30 7.281 -0.402 0.572 1.00 0.00 O ATOM 433 CB LEU A 30 9.620 -0.024 -1.232 1.00 0.00 C ATOM 434 CG LEU A 30 10.222 -1.228 -0.522 1.00 0.00 C ATOM 435 CD1 LEU A 30 11.094 -2.040 -1.466 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.990 -0.759 0.694 1.00 0.00 C ATOM 0 H LEU A 30 7.703 1.791 -1.230 1.00 0.00 H new ATOM 0 HA LEU A 30 8.125 -0.794 -2.556 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.212 0.193 -2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.696 0.845 -0.578 1.00 0.00 H new ATOM 0 HG LEU A 30 9.422 -1.890 -0.191 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.511 -2.894 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.492 -2.394 -2.303 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.905 -1.415 -1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.423 -1.619 1.205 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.787 -0.083 0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.315 -0.236 1.371 1.00 0.00 H new ATOM 448 N CYS A 31 7.023 -2.129 -0.829 1.00 0.00 N ATOM 449 CA CYS A 31 6.477 -3.018 0.167 1.00 0.00 C ATOM 450 C CYS A 31 7.182 -4.348 0.052 1.00 0.00 C ATOM 451 O CYS A 31 7.008 -5.058 -0.939 1.00 0.00 O ATOM 452 CB CYS A 31 4.983 -3.207 -0.037 1.00 0.00 C ATOM 453 SG CYS A 31 4.040 -1.649 0.029 1.00 0.00 S ATOM 0 H CYS A 31 7.050 -2.521 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 31 6.628 -2.590 1.158 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.813 -3.685 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.603 -3.886 0.726 1.00 0.00 H new ATOM 458 N PRO A 32 7.997 -4.714 1.037 1.00 0.00 N ATOM 459 CA PRO A 32 8.779 -5.926 0.941 1.00 0.00 C ATOM 460 C PRO A 32 8.000 -7.110 1.494 1.00 0.00 C ATOM 461 O PRO A 32 8.037 -7.371 2.694 1.00 0.00 O ATOM 462 CB PRO A 32 9.957 -5.590 1.854 1.00 0.00 C ATOM 463 CG PRO A 32 9.352 -4.756 2.942 1.00 0.00 C ATOM 464 CD PRO A 32 8.180 -4.027 2.322 1.00 0.00 C ATOM 0 HA PRO A 32 9.058 -6.203 -0.076 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.421 -6.492 2.254 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.733 -5.044 1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 32 9.025 -5.381 3.773 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.081 -4.050 3.341 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.288 -4.095 2.945 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.393 -2.967 2.185 1.00 0.00 H new ATOM 472 N LEU A 33 7.371 -7.869 0.605 1.00 0.00 N ATOM 473 CA LEU A 33 6.556 -9.012 1.002 1.00 0.00 C ATOM 474 C LEU A 33 6.181 -9.857 -0.209 1.00 0.00 C ATOM 475 O LEU A 33 6.970 -10.680 -0.673 1.00 0.00 O ATOM 476 CB LEU A 33 5.279 -8.555 1.736 1.00 0.00 C ATOM 477 CG LEU A 33 5.471 -8.144 3.200 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.210 -7.536 3.775 1.00 0.00 C ATOM 479 CD2 LEU A 33 5.905 -9.335 4.028 1.00 0.00 C ATOM 0 H LEU A 33 7.410 -7.713 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 33 7.151 -9.618 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.851 -7.712 1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.549 -9.364 1.696 1.00 0.00 H new ATOM 0 HG LEU A 33 6.252 -7.385 3.233 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.382 -7.256 4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.939 -6.650 3.201 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.400 -8.263 3.724 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.037 -9.028 5.065 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.143 -10.113 3.974 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.847 -9.723 3.641 1.00 0.00 H new ATOM 491 N LYS A 34 4.981 -9.640 -0.728 1.00 0.00 N ATOM 492 CA LYS A 34 4.493 -10.395 -1.866 1.00 0.00 C ATOM 493 C LYS A 34 4.170 -9.471 -3.040 1.00 0.00 C ATOM 494 O LYS A 34 5.057 -9.062 -3.791 1.00 0.00 O ATOM 495 CB LYS A 34 3.252 -11.180 -1.454 1.00 0.00 C ATOM 496 CG LYS A 34 3.491 -12.100 -0.271 1.00 0.00 C ATOM 497 CD LYS A 34 4.350 -13.311 -0.627 1.00 0.00 C ATOM 498 CE LYS A 34 3.553 -14.415 -1.320 1.00 0.00 C ATOM 499 NZ LYS A 34 3.097 -14.033 -2.684 1.00 0.00 N ATOM 0 H LYS A 34 4.326 -8.942 -0.374 1.00 0.00 H new ATOM 0 HA LYS A 34 5.272 -11.085 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.453 -10.481 -1.206 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.906 -11.771 -2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.976 -11.539 0.528 1.00 0.00 H new ATOM 0 HG3 LYS A 34 2.532 -12.442 0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.166 -12.994 -1.277 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.802 -13.710 0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.168 -15.313 -1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.686 -14.667 -0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.051 -14.881 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.154 -13.598 -2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.767 -13.353 -3.096 1.00 0.00 H new ATOM 513 N ARG A 35 2.898 -9.134 -3.169 1.00 0.00 N ATOM 514 CA ARG A 35 2.421 -8.254 -4.217 1.00 0.00 C ATOM 515 C ARG A 35 1.745 -7.039 -3.600 1.00 0.00 C ATOM 516 O ARG A 35 0.774 -6.502 -4.137 1.00 0.00 O ATOM 517 CB ARG A 35 1.471 -8.986 -5.152 1.00 0.00 C ATOM 518 CG ARG A 35 0.229 -9.510 -4.473 1.00 0.00 C ATOM 519 CD ARG A 35 -0.721 -10.094 -5.492 1.00 0.00 C ATOM 520 NE ARG A 35 -1.228 -9.077 -6.413 1.00 0.00 N ATOM 521 CZ ARG A 35 -1.938 -9.354 -7.506 1.00 0.00 C ATOM 522 NH1 ARG A 35 -2.236 -10.611 -7.809 1.00 0.00 N ATOM 523 NH2 ARG A 35 -2.349 -8.372 -8.296 1.00 0.00 N ATOM 0 H ARG A 35 2.164 -9.467 -2.544 1.00 0.00 H new ATOM 0 HA ARG A 35 3.273 -7.920 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.177 -8.312 -5.956 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.001 -9.820 -5.613 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.500 -10.271 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.263 -8.704 -3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.211 -10.874 -6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.558 -10.568 -4.978 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.026 -8.099 -6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.921 -11.370 -7.204 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.780 -10.819 -8.647 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.122 -7.404 -8.067 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.892 -8.584 -9.133 1.00 0.00 H new ATOM 537 N TRP A 36 2.272 -6.615 -2.465 1.00 0.00 N ATOM 538 CA TRP A 36 1.602 -5.645 -1.618 1.00 0.00 C ATOM 539 C TRP A 36 1.599 -4.259 -2.253 1.00 0.00 C ATOM 540 O TRP A 36 2.605 -3.802 -2.797 1.00 0.00 O ATOM 541 CB TRP A 36 2.290 -5.602 -0.254 1.00 0.00 C ATOM 542 CG TRP A 36 1.888 -6.719 0.658 1.00 0.00 C ATOM 543 CD1 TRP A 36 1.877 -8.060 0.391 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.444 -6.580 2.002 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.436 -8.754 1.484 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.166 -7.868 2.491 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.250 -5.485 2.840 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.702 -8.081 3.786 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.792 -5.700 4.113 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.522 -6.986 4.578 1.00 0.00 C ATOM 0 H TRP A 36 3.173 -6.932 -2.106 1.00 0.00 H new ATOM 0 HA TRP A 36 0.563 -5.952 -1.495 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.370 -5.635 -0.400 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.062 -4.651 0.228 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.173 -8.506 -0.547 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.326 -9.767 1.539 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.457 -4.484 2.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.492 -9.076 4.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.637 -4.856 4.769 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.162 -7.118 5.588 1.00 0.00 H new ATOM 561 N THR A 37 0.443 -3.617 -2.180 1.00 0.00 N ATOM 562 CA THR A 37 0.209 -2.335 -2.822 1.00 0.00 C ATOM 563 C THR A 37 0.441 -1.186 -1.848 1.00 0.00 C ATOM 564 O THR A 37 0.157 -1.311 -0.651 1.00 0.00 O ATOM 565 CB THR A 37 -1.239 -2.278 -3.362 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.391 -3.225 -4.426 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.618 -0.885 -3.852 1.00 0.00 C ATOM 0 H THR A 37 -0.364 -3.975 -1.669 1.00 0.00 H new ATOM 0 HA THR A 37 0.912 -2.231 -3.648 1.00 0.00 H new ATOM 0 HB THR A 37 -1.909 -2.526 -2.539 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.309 -3.190 -4.767 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.643 -0.896 -4.221 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.536 -0.175 -3.029 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.946 -0.587 -4.656 1.00 0.00 H new ATOM 575 N CYS A 38 0.959 -0.070 -2.352 1.00 0.00 N ATOM 576 CA CYS A 38 1.128 1.106 -1.530 1.00 0.00 C ATOM 577 C CYS A 38 -0.155 1.913 -1.561 1.00 0.00 C ATOM 578 O CYS A 38 -0.334 2.785 -2.403 1.00 0.00 O ATOM 579 CB CYS A 38 2.291 1.950 -2.037 1.00 0.00 C ATOM 580 SG CYS A 38 2.832 3.225 -0.851 1.00 0.00 S ATOM 0 H CYS A 38 1.265 0.037 -3.319 1.00 0.00 H new ATOM 0 HA CYS A 38 1.350 0.804 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 38 3.133 1.296 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.000 2.432 -2.970 1.00 0.00 H new ATOM 585 N CYS A 39 -1.057 1.620 -0.656 1.00 0.00 N ATOM 586 CA CYS A 39 -2.362 2.225 -0.701 1.00 0.00 C ATOM 587 C CYS A 39 -2.434 3.484 0.137 1.00 0.00 C ATOM 588 O CYS A 39 -2.219 3.461 1.352 1.00 0.00 O ATOM 589 CB CYS A 39 -3.407 1.222 -0.260 1.00 0.00 C ATOM 590 SG CYS A 39 -3.927 0.089 -1.583 1.00 0.00 S ATOM 0 H CYS A 39 -0.911 0.970 0.116 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.561 2.521 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.012 0.639 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.280 1.758 0.112 1.00 0.00 H new ATOM 595 N LYS A 40 -2.723 4.581 -0.539 1.00 0.00 N ATOM 596 CA LYS A 40 -2.971 5.851 0.107 1.00 0.00 C ATOM 597 C LYS A 40 -4.309 5.779 0.841 1.00 0.00 C ATOM 598 O LYS A 40 -5.358 6.108 0.273 1.00 0.00 O ATOM 599 CB LYS A 40 -2.982 6.969 -0.942 1.00 0.00 C ATOM 600 CG LYS A 40 -3.202 8.366 -0.380 1.00 0.00 C ATOM 601 CD LYS A 40 -2.051 8.794 0.511 1.00 0.00 C ATOM 602 CE LYS A 40 -2.130 10.272 0.867 1.00 0.00 C ATOM 603 NZ LYS A 40 -3.442 10.645 1.455 1.00 0.00 N ATOM 0 H LYS A 40 -2.792 4.613 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.183 6.068 0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.034 6.954 -1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.765 6.758 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.313 9.076 -1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -4.132 8.388 0.189 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.058 8.199 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.106 8.592 0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.336 10.515 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.954 10.868 -0.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.311 11.426 2.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.089 10.946 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.846 9.825 1.950 1.00 0.00 H new ATOM 617 N GLU A 41 -4.252 5.285 2.079 1.00 0.00 N ATOM 618 CA GLU A 41 -5.422 5.157 2.952 1.00 0.00 C ATOM 619 C GLU A 41 -6.352 4.024 2.512 1.00 0.00 C ATOM 620 O GLU A 41 -6.486 3.719 1.321 1.00 0.00 O ATOM 621 CB GLU A 41 -6.191 6.474 3.050 1.00 0.00 C ATOM 622 CG GLU A 41 -5.703 7.400 4.156 1.00 0.00 C ATOM 623 CD GLU A 41 -4.290 7.900 3.942 1.00 0.00 C ATOM 624 OE1 GLU A 41 -4.126 9.026 3.428 1.00 0.00 O ATOM 625 OE2 GLU A 41 -3.336 7.180 4.301 1.00 0.00 O ATOM 0 H GLU A 41 -3.386 4.960 2.508 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.044 4.904 3.943 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.119 6.996 2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.246 6.255 3.214 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.376 8.255 4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.754 6.874 5.109 1.00 0.00 H new