USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 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= -0.396 X(o=-0.4,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0319 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= 1.15 (180deg=0.955) USER MOD Single : A 15 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-0.28) USER MOD Single : A 18 SER OG : rot 180:sc= -0.439 USER MOD Single : A 20 LYS NZ :NH3+ -165:sc= -0.0497 (180deg=-0.268) USER MOD Single : A 27 GLN : amide:sc= -1.69! C(o=-1.7!,f=-3.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -173:sc=-0.00571 (180deg=-0.101) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 12.596 3.889 -2.443 1.00 0.00 N ATOM 87 CA HIS A 7 11.344 4.597 -2.245 1.00 0.00 C ATOM 88 C HIS A 7 10.317 3.657 -1.667 1.00 0.00 C ATOM 89 O HIS A 7 9.667 2.914 -2.397 1.00 0.00 O ATOM 90 CB HIS A 7 10.832 5.197 -3.556 1.00 0.00 C ATOM 91 CG HIS A 7 11.616 6.388 -4.006 1.00 0.00 C ATOM 92 ND1 HIS A 7 12.018 6.582 -5.308 1.00 0.00 N ATOM 93 CD2 HIS A 7 12.061 7.461 -3.314 1.00 0.00 C ATOM 94 CE1 HIS A 7 12.679 7.720 -5.397 1.00 0.00 C ATOM 95 NE2 HIS A 7 12.719 8.276 -4.201 1.00 0.00 N ATOM 0 HA HIS A 7 11.519 5.417 -1.549 1.00 0.00 H new ATOM 0 HB2 HIS A 7 10.864 4.434 -4.334 1.00 0.00 H new ATOM 0 HB3 HIS A 7 9.787 5.483 -3.433 1.00 0.00 H new ATOM 0 HD2 HIS A 7 11.924 7.643 -2.258 1.00 0.00 H new ATOM 0 HE1 HIS A 7 13.114 8.128 -6.297 1.00 0.00 H new ATOM 0 HE2 HIS A 7 13.165 9.165 -3.973 1.00 0.00 H new ATOM 104 N THR A 8 10.169 3.706 -0.357 1.00 0.00 N ATOM 105 CA THR A 8 9.230 2.856 0.341 1.00 0.00 C ATOM 106 C THR A 8 7.795 3.288 0.073 1.00 0.00 C ATOM 107 O THR A 8 7.546 4.205 -0.712 1.00 0.00 O ATOM 108 CB THR A 8 9.504 2.867 1.857 1.00 0.00 C ATOM 109 OG1 THR A 8 9.754 4.208 2.301 1.00 0.00 O ATOM 110 CG2 THR A 8 10.693 1.983 2.197 1.00 0.00 C ATOM 0 H THR A 8 10.695 4.335 0.250 1.00 0.00 H new ATOM 0 HA THR A 8 9.363 1.841 -0.035 1.00 0.00 H new ATOM 0 HB THR A 8 8.624 2.476 2.367 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.926 4.207 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.868 2.006 3.273 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.486 0.959 1.885 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.579 2.349 1.677 1.00 0.00 H new ATOM 118 N CYS A 9 6.859 2.647 0.727 1.00 0.00 N ATOM 119 CA CYS A 9 5.459 2.979 0.542 1.00 0.00 C ATOM 120 C CYS A 9 5.024 4.012 1.564 1.00 0.00 C ATOM 121 O CYS A 9 4.782 5.177 1.220 1.00 0.00 O ATOM 122 CB CYS A 9 4.593 1.729 0.683 1.00 0.00 C ATOM 123 SG CYS A 9 4.820 0.504 -0.642 1.00 0.00 S ATOM 0 H CYS A 9 7.035 1.894 1.392 1.00 0.00 H new ATOM 0 HA CYS A 9 5.334 3.390 -0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.813 1.256 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.545 2.029 0.708 1.00 0.00 H new ATOM 128 N GLN A 10 4.949 3.600 2.817 1.00 0.00 N ATOM 129 CA GLN A 10 4.556 4.509 3.869 1.00 0.00 C ATOM 130 C GLN A 10 5.727 5.418 4.187 1.00 0.00 C ATOM 131 O GLN A 10 6.672 5.023 4.871 1.00 0.00 O ATOM 132 CB GLN A 10 4.091 3.730 5.107 1.00 0.00 C ATOM 133 CG GLN A 10 4.957 2.523 5.440 1.00 0.00 C ATOM 134 CD GLN A 10 4.255 1.532 6.345 1.00 0.00 C ATOM 135 OE1 GLN A 10 3.403 1.902 7.155 1.00 0.00 O ATOM 136 NE2 GLN A 10 4.601 0.263 6.208 1.00 0.00 N ATOM 0 H GLN A 10 5.154 2.650 3.125 1.00 0.00 H new ATOM 0 HA GLN A 10 3.714 5.119 3.542 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.079 4.403 5.964 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.065 3.396 4.950 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.247 2.023 4.516 1.00 0.00 H new ATOM 0 HG3 GLN A 10 5.875 2.861 5.921 1.00 0.00 H new ATOM 0 HE21 GLN A 10 5.311 -0.001 5.525 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.158 -0.452 6.785 1.00 0.00 H new ATOM 145 N ASP A 11 5.621 6.643 3.693 1.00 0.00 N ATOM 146 CA ASP A 11 6.688 7.635 3.751 1.00 0.00 C ATOM 147 C ASP A 11 6.387 8.710 2.716 1.00 0.00 C ATOM 148 O ASP A 11 6.379 9.902 3.021 1.00 0.00 O ATOM 149 CB ASP A 11 8.064 7.012 3.458 1.00 0.00 C ATOM 150 CG ASP A 11 9.206 7.973 3.710 1.00 0.00 C ATOM 151 OD1 ASP A 11 9.627 8.662 2.763 1.00 0.00 O ATOM 152 OD2 ASP A 11 9.702 8.034 4.854 1.00 0.00 O ATOM 0 H ASP A 11 4.777 6.983 3.232 1.00 0.00 H new ATOM 0 HA ASP A 11 6.727 8.054 4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 11 8.197 6.126 4.079 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.095 6.682 2.420 1.00 0.00 H new ATOM 157 N LYS A 12 6.126 8.271 1.481 1.00 0.00 N ATOM 158 CA LYS A 12 5.748 9.192 0.416 1.00 0.00 C ATOM 159 C LYS A 12 4.239 9.214 0.233 1.00 0.00 C ATOM 160 O LYS A 12 3.644 10.257 -0.042 1.00 0.00 O ATOM 161 CB LYS A 12 6.350 8.745 -0.922 1.00 0.00 C ATOM 162 CG LYS A 12 7.865 8.650 -0.974 1.00 0.00 C ATOM 163 CD LYS A 12 8.422 7.527 -0.124 1.00 0.00 C ATOM 164 CE LYS A 12 9.931 7.443 -0.248 1.00 0.00 C ATOM 165 NZ LYS A 12 10.604 8.637 0.326 1.00 0.00 N ATOM 0 H LYS A 12 6.170 7.291 1.200 1.00 0.00 H new ATOM 0 HA LYS A 12 6.118 10.177 0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.936 7.769 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.023 9.441 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.178 8.504 -2.008 1.00 0.00 H new ATOM 0 HG3 LYS A 12 8.293 9.595 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.148 7.687 0.919 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.976 6.580 -0.429 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.287 6.547 0.260 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.203 7.343 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.606 8.420 0.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 10.534 9.430 -0.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 10.144 8.898 1.222 1.00 0.00 H new ATOM 179 N GLY A 13 3.629 8.053 0.385 1.00 0.00 N ATOM 180 CA GLY A 13 2.208 7.931 0.155 1.00 0.00 C ATOM 181 C GLY A 13 1.475 7.339 1.328 1.00 0.00 C ATOM 182 O GLY A 13 1.335 7.969 2.374 1.00 0.00 O ATOM 0 H GLY A 13 4.094 7.189 0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.795 8.915 -0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.039 7.309 -0.724 1.00 0.00 H new ATOM 186 N GLY A 14 1.032 6.106 1.146 1.00 0.00 N ATOM 187 CA GLY A 14 0.274 5.429 2.166 1.00 0.00 C ATOM 188 C GLY A 14 0.924 4.135 2.598 1.00 0.00 C ATOM 189 O GLY A 14 2.057 3.848 2.225 1.00 0.00 O ATOM 0 H GLY A 14 1.188 5.560 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.165 6.085 3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.729 5.223 1.794 1.00 0.00 H new ATOM 193 N HIS A 15 0.186 3.335 3.345 1.00 0.00 N ATOM 194 CA HIS A 15 0.734 2.145 3.976 1.00 0.00 C ATOM 195 C HIS A 15 0.595 0.933 3.066 1.00 0.00 C ATOM 196 O HIS A 15 -0.213 0.927 2.137 1.00 0.00 O ATOM 197 CB HIS A 15 0.017 1.893 5.308 1.00 0.00 C ATOM 198 CG HIS A 15 -1.395 1.406 5.170 1.00 0.00 C ATOM 199 ND1 HIS A 15 -1.877 0.303 5.842 1.00 0.00 N ATOM 200 CD2 HIS A 15 -2.430 1.878 4.437 1.00 0.00 C ATOM 201 CE1 HIS A 15 -3.143 0.118 5.527 1.00 0.00 C ATOM 202 NE2 HIS A 15 -3.504 1.060 4.677 1.00 0.00 N ATOM 0 H HIS A 15 -0.805 3.489 3.532 1.00 0.00 H new ATOM 0 HA HIS A 15 1.796 2.307 4.161 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.587 1.161 5.880 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.015 2.817 5.886 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.413 2.739 3.785 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.778 -0.671 5.901 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -4.431 1.163 4.265 1.00 0.00 H new ATOM 211 N CYS A 16 1.382 -0.091 3.348 1.00 0.00 N ATOM 212 CA CYS A 16 1.367 -1.304 2.555 1.00 0.00 C ATOM 213 C CYS A 16 0.161 -2.151 2.911 1.00 0.00 C ATOM 214 O CYS A 16 -0.068 -2.460 4.082 1.00 0.00 O ATOM 215 CB CYS A 16 2.649 -2.099 2.788 1.00 0.00 C ATOM 216 SG CYS A 16 4.164 -1.186 2.353 1.00 0.00 S ATOM 0 H CYS A 16 2.042 -0.104 4.125 1.00 0.00 H new ATOM 0 HA CYS A 16 1.305 -1.031 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.700 -2.391 3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.608 -3.018 2.203 1.00 0.00 H new ATOM 221 N VAL A 17 -0.623 -2.499 1.905 1.00 0.00 N ATOM 222 CA VAL A 17 -1.787 -3.339 2.106 1.00 0.00 C ATOM 223 C VAL A 17 -1.635 -4.638 1.340 1.00 0.00 C ATOM 224 O VAL A 17 -1.153 -4.663 0.204 1.00 0.00 O ATOM 225 CB VAL A 17 -3.097 -2.631 1.687 1.00 0.00 C ATOM 226 CG1 VAL A 17 -3.284 -1.346 2.473 1.00 0.00 C ATOM 227 CG2 VAL A 17 -3.127 -2.350 0.191 1.00 0.00 C ATOM 0 H VAL A 17 -0.472 -2.211 0.938 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.853 -3.549 3.174 1.00 0.00 H new ATOM 0 HB VAL A 17 -3.923 -3.304 1.915 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.211 -0.862 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.331 -1.574 3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.445 -0.677 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.062 -1.852 -0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.288 -1.707 -0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.053 -3.289 -0.357 1.00 0.00 H new ATOM 237 N SER A 18 -2.021 -5.712 1.994 1.00 0.00 N ATOM 238 CA SER A 18 -1.939 -7.035 1.420 1.00 0.00 C ATOM 239 C SER A 18 -2.923 -7.163 0.257 1.00 0.00 C ATOM 240 O SER A 18 -3.931 -6.454 0.223 1.00 0.00 O ATOM 241 CB SER A 18 -2.212 -8.072 2.508 1.00 0.00 C ATOM 242 OG SER A 18 -3.531 -7.965 3.020 1.00 0.00 O ATOM 0 H SER A 18 -2.401 -5.691 2.940 1.00 0.00 H new ATOM 0 HA SER A 18 -0.939 -7.209 1.023 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.060 -9.072 2.103 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.496 -7.944 3.320 1.00 0.00 H new ATOM 0 HG SER A 18 -3.669 -8.645 3.712 1.00 0.00 H new ATOM 248 N PRO A 19 -2.610 -8.025 -0.736 1.00 0.00 N ATOM 249 CA PRO A 19 -3.426 -8.216 -1.951 1.00 0.00 C ATOM 250 C PRO A 19 -4.835 -8.767 -1.682 1.00 0.00 C ATOM 251 O PRO A 19 -5.358 -9.566 -2.459 1.00 0.00 O ATOM 252 CB PRO A 19 -2.623 -9.235 -2.767 1.00 0.00 C ATOM 253 CG PRO A 19 -1.774 -9.927 -1.764 1.00 0.00 C ATOM 254 CD PRO A 19 -1.413 -8.872 -0.766 1.00 0.00 C ATOM 0 HA PRO A 19 -3.597 -7.261 -2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.279 -9.936 -3.283 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -2.017 -8.745 -3.529 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.312 -10.749 -1.292 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.884 -10.353 -2.227 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.196 -9.299 0.213 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.529 -8.312 -1.072 1.00 0.00 H new ATOM 262 N LYS A 20 -5.425 -8.358 -0.575 1.00 0.00 N ATOM 263 CA LYS A 20 -6.779 -8.745 -0.218 1.00 0.00 C ATOM 264 C LYS A 20 -7.491 -7.561 0.442 1.00 0.00 C ATOM 265 O LYS A 20 -8.663 -7.640 0.812 1.00 0.00 O ATOM 266 CB LYS A 20 -6.736 -9.955 0.723 1.00 0.00 C ATOM 267 CG LYS A 20 -8.099 -10.544 1.051 1.00 0.00 C ATOM 268 CD LYS A 20 -7.978 -11.793 1.910 1.00 0.00 C ATOM 269 CE LYS A 20 -7.362 -12.955 1.140 1.00 0.00 C ATOM 270 NZ LYS A 20 -8.212 -13.382 -0.004 1.00 0.00 N ATOM 0 H LYS A 20 -4.977 -7.745 0.106 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.334 -9.026 -1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.118 -10.730 0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -6.248 -9.660 1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.701 -9.800 1.573 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.623 -10.787 0.127 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.367 -11.573 2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -8.965 -12.081 2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.378 -12.664 0.771 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.213 -13.798 1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.898 -14.315 -0.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.204 -13.440 0.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.129 -12.690 -0.776 1.00 0.00 H new ATOM 284 N ILE A 21 -6.769 -6.451 0.566 1.00 0.00 N ATOM 285 CA ILE A 21 -7.293 -5.254 1.212 1.00 0.00 C ATOM 286 C ILE A 21 -7.893 -4.309 0.180 1.00 0.00 C ATOM 287 O ILE A 21 -7.304 -4.077 -0.878 1.00 0.00 O ATOM 288 CB ILE A 21 -6.183 -4.503 1.982 1.00 0.00 C ATOM 289 CG1 ILE A 21 -5.521 -5.418 3.016 1.00 0.00 C ATOM 290 CG2 ILE A 21 -6.739 -3.254 2.657 1.00 0.00 C ATOM 291 CD1 ILE A 21 -6.476 -5.951 4.061 1.00 0.00 C ATOM 0 H ILE A 21 -5.813 -6.357 0.224 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.063 -5.575 1.913 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.426 -4.195 1.261 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.057 -6.258 2.499 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.722 -4.869 3.514 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.939 -2.743 3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.154 -2.587 1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.522 -3.538 3.360 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -5.933 -6.591 4.757 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.922 -5.118 4.605 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.262 -6.529 3.575 1.00 0.00 H new ATOM 303 N ARG A 22 -9.070 -3.782 0.483 1.00 0.00 N ATOM 304 CA ARG A 22 -9.706 -2.791 -0.362 1.00 0.00 C ATOM 305 C ARG A 22 -8.940 -1.477 -0.284 1.00 0.00 C ATOM 306 O ARG A 22 -8.700 -0.952 0.804 1.00 0.00 O ATOM 307 CB ARG A 22 -11.162 -2.598 0.073 1.00 0.00 C ATOM 308 CG ARG A 22 -11.977 -1.722 -0.859 1.00 0.00 C ATOM 309 CD ARG A 22 -11.865 -0.248 -0.503 1.00 0.00 C ATOM 310 NE ARG A 22 -12.458 0.047 0.799 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.301 1.053 1.026 1.00 0.00 C ATOM 312 NH1 ARG A 22 -13.679 1.849 0.032 1.00 0.00 N ATOM 313 NH2 ARG A 22 -13.770 1.261 2.246 1.00 0.00 N ATOM 0 H ARG A 22 -9.605 -4.029 1.316 1.00 0.00 H new ATOM 0 HA ARG A 22 -9.696 -3.135 -1.396 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -11.640 -3.575 0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.177 -2.160 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -11.640 -1.873 -1.885 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.023 -2.026 -0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.815 0.045 -0.498 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.359 0.349 -1.270 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.211 -0.556 1.584 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.323 1.691 -0.911 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.325 2.618 0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.486 0.651 3.012 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.416 2.031 2.420 1.00 0.00 H new ATOM 327 N CYS A 23 -8.559 -0.950 -1.434 1.00 0.00 N ATOM 328 CA CYS A 23 -7.776 0.269 -1.488 1.00 0.00 C ATOM 329 C CYS A 23 -8.659 1.457 -1.850 1.00 0.00 C ATOM 330 O CYS A 23 -9.674 1.307 -2.534 1.00 0.00 O ATOM 331 CB CYS A 23 -6.659 0.130 -2.523 1.00 0.00 C ATOM 332 SG CYS A 23 -5.335 1.370 -2.344 1.00 0.00 S ATOM 0 H CYS A 23 -8.781 -1.350 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 23 -7.340 0.440 -0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.224 -0.866 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.089 0.212 -3.521 1.00 0.00 H new ATOM 337 N LEU A 24 -8.279 2.632 -1.367 1.00 0.00 N ATOM 338 CA LEU A 24 -8.972 3.860 -1.721 1.00 0.00 C ATOM 339 C LEU A 24 -8.232 4.572 -2.839 1.00 0.00 C ATOM 340 O LEU A 24 -8.789 4.798 -3.912 1.00 0.00 O ATOM 341 CB LEU A 24 -9.128 4.778 -0.505 1.00 0.00 C ATOM 342 CG LEU A 24 -10.429 4.598 0.286 1.00 0.00 C ATOM 343 CD1 LEU A 24 -11.626 5.028 -0.549 1.00 0.00 C ATOM 344 CD2 LEU A 24 -10.592 3.155 0.739 1.00 0.00 C ATOM 0 H LEU A 24 -7.494 2.759 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.972 3.601 -2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.287 4.610 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.066 5.813 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.377 5.231 1.172 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.540 4.893 0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.521 6.078 -0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.676 4.421 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.522 3.052 1.298 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -10.618 2.501 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.753 2.877 1.376 1.00 0.00 H new ATOM 356 N GLU A 25 -6.977 4.914 -2.600 1.00 0.00 N ATOM 357 CA GLU A 25 -6.156 5.510 -3.639 1.00 0.00 C ATOM 358 C GLU A 25 -4.842 4.750 -3.760 1.00 0.00 C ATOM 359 O GLU A 25 -3.989 4.820 -2.876 1.00 0.00 O ATOM 360 CB GLU A 25 -5.903 6.990 -3.341 1.00 0.00 C ATOM 361 CG GLU A 25 -5.118 7.709 -4.425 1.00 0.00 C ATOM 362 CD GLU A 25 -4.936 9.182 -4.131 1.00 0.00 C ATOM 363 OE1 GLU A 25 -5.912 9.944 -4.269 1.00 0.00 O ATOM 364 OE2 GLU A 25 -3.814 9.593 -3.762 1.00 0.00 O ATOM 0 H GLU A 25 -6.508 4.790 -1.703 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.686 5.444 -4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.861 7.492 -3.205 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.363 7.074 -2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -4.140 7.240 -4.532 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.633 7.593 -5.379 1.00 0.00 H new ATOM 371 N GLU A 26 -4.693 4.004 -4.845 1.00 0.00 N ATOM 372 CA GLU A 26 -3.490 3.216 -5.051 1.00 0.00 C ATOM 373 C GLU A 26 -2.309 4.115 -5.377 1.00 0.00 C ATOM 374 O GLU A 26 -2.364 4.935 -6.296 1.00 0.00 O ATOM 375 CB GLU A 26 -3.679 2.189 -6.163 1.00 0.00 C ATOM 376 CG GLU A 26 -4.704 1.115 -5.842 1.00 0.00 C ATOM 377 CD GLU A 26 -4.849 0.100 -6.958 1.00 0.00 C ATOM 378 OE1 GLU A 26 -3.973 -0.783 -7.086 1.00 0.00 O ATOM 379 OE2 GLU A 26 -5.845 0.177 -7.710 1.00 0.00 O ATOM 0 H GLU A 26 -5.385 3.929 -5.590 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.288 2.682 -4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.982 2.706 -7.074 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.721 1.712 -6.371 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.414 0.603 -4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.670 1.584 -5.654 1.00 0.00 H new ATOM 386 N GLN A 27 -1.253 3.947 -4.612 1.00 0.00 N ATOM 387 CA GLN A 27 -0.046 4.734 -4.753 1.00 0.00 C ATOM 388 C GLN A 27 1.140 3.791 -4.962 1.00 0.00 C ATOM 389 O GLN A 27 1.071 2.602 -4.610 1.00 0.00 O ATOM 390 CB GLN A 27 0.103 5.615 -3.498 1.00 0.00 C ATOM 391 CG GLN A 27 1.484 5.642 -2.864 1.00 0.00 C ATOM 392 CD GLN A 27 2.412 6.658 -3.498 1.00 0.00 C ATOM 393 OE1 GLN A 27 2.297 6.978 -4.682 1.00 0.00 O ATOM 394 NE2 GLN A 27 3.342 7.166 -2.710 1.00 0.00 N ATOM 0 H GLN A 27 -1.207 3.253 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.089 5.392 -5.621 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.175 6.636 -3.760 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.612 5.272 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.385 5.864 -1.801 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.932 4.651 -2.942 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.401 6.872 -1.735 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.002 7.852 -3.076 1.00 0.00 H new ATOM 403 N LEU A 28 2.211 4.303 -5.551 1.00 0.00 N ATOM 404 CA LEU A 28 3.365 3.480 -5.858 1.00 0.00 C ATOM 405 C LEU A 28 4.485 3.693 -4.853 1.00 0.00 C ATOM 406 O LEU A 28 4.721 4.800 -4.369 1.00 0.00 O ATOM 407 CB LEU A 28 3.851 3.706 -7.293 1.00 0.00 C ATOM 408 CG LEU A 28 3.857 5.149 -7.804 1.00 0.00 C ATOM 409 CD1 LEU A 28 4.952 5.979 -7.151 1.00 0.00 C ATOM 410 CD2 LEU A 28 4.030 5.144 -9.303 1.00 0.00 C ATOM 0 H LEU A 28 2.302 5.282 -5.824 1.00 0.00 H new ATOM 0 HA LEU A 28 3.050 2.439 -5.780 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.865 3.314 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.226 3.113 -7.960 1.00 0.00 H new ATOM 0 HG LEU A 28 2.904 5.608 -7.540 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.920 6.996 -7.542 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.798 6.000 -6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.924 5.536 -7.370 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.035 6.170 -9.672 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.973 4.662 -9.559 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.207 4.597 -9.762 1.00 0.00 H new ATOM 422 N GLY A 29 5.141 2.607 -4.532 1.00 0.00 N ATOM 423 CA GLY A 29 6.154 2.608 -3.505 1.00 0.00 C ATOM 424 C GLY A 29 6.842 1.271 -3.438 1.00 0.00 C ATOM 425 O GLY A 29 6.696 0.452 -4.348 1.00 0.00 O ATOM 0 H GLY A 29 4.990 1.700 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.886 3.390 -3.709 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.702 2.839 -2.541 1.00 0.00 H new ATOM 429 N LEU A 30 7.590 1.038 -2.379 1.00 0.00 N ATOM 430 CA LEU A 30 8.230 -0.233 -2.190 1.00 0.00 C ATOM 431 C LEU A 30 7.726 -0.912 -0.934 1.00 0.00 C ATOM 432 O LEU A 30 7.935 -0.445 0.188 1.00 0.00 O ATOM 433 CB LEU A 30 9.730 -0.052 -2.144 1.00 0.00 C ATOM 434 CG LEU A 30 10.532 -1.340 -2.174 1.00 0.00 C ATOM 435 CD1 LEU A 30 11.867 -1.119 -2.857 1.00 0.00 C ATOM 436 CD2 LEU A 30 10.724 -1.823 -0.760 1.00 0.00 C ATOM 0 H LEU A 30 7.765 1.718 -1.639 1.00 0.00 H new ATOM 0 HA LEU A 30 7.983 -0.878 -3.033 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.032 0.567 -2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.987 0.498 -1.238 1.00 0.00 H new ATOM 0 HG LEU A 30 9.993 -2.097 -2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.428 -2.053 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.701 -0.782 -3.880 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.433 -0.363 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.299 -2.749 -0.767 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.260 -1.067 -0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.752 -2.003 -0.302 1.00 0.00 H new ATOM 448 N CYS A 31 7.047 -2.009 -1.152 1.00 0.00 N ATOM 449 CA CYS A 31 6.591 -2.868 -0.077 1.00 0.00 C ATOM 450 C CYS A 31 7.264 -4.215 -0.218 1.00 0.00 C ATOM 451 O CYS A 31 7.186 -4.838 -1.278 1.00 0.00 O ATOM 452 CB CYS A 31 5.079 -3.052 -0.122 1.00 0.00 C ATOM 453 SG CYS A 31 4.141 -1.500 0.054 1.00 0.00 S ATOM 0 H CYS A 31 6.791 -2.338 -2.083 1.00 0.00 H new ATOM 0 HA CYS A 31 6.848 -2.406 0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.808 -3.524 -1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.782 -3.737 0.673 1.00 0.00 H new ATOM 458 N PRO A 32 7.952 -4.688 0.816 1.00 0.00 N ATOM 459 CA PRO A 32 8.662 -5.940 0.726 1.00 0.00 C ATOM 460 C PRO A 32 7.832 -7.105 1.254 1.00 0.00 C ATOM 461 O PRO A 32 7.807 -7.344 2.458 1.00 0.00 O ATOM 462 CB PRO A 32 9.841 -5.665 1.656 1.00 0.00 C ATOM 463 CG PRO A 32 9.258 -4.818 2.748 1.00 0.00 C ATOM 464 CD PRO A 32 8.097 -4.063 2.139 1.00 0.00 C ATOM 0 HA PRO A 32 8.927 -6.224 -0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 32 10.261 -6.590 2.051 1.00 0.00 H new ATOM 0 HB3 PRO A 32 10.646 -5.146 1.136 1.00 0.00 H new ATOM 0 HG2 PRO A 32 8.923 -5.437 3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.004 -4.128 3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 32 7.191 -4.167 2.736 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.306 -2.996 2.060 1.00 0.00 H new ATOM 472 N LEU A 33 7.220 -7.861 0.342 1.00 0.00 N ATOM 473 CA LEU A 33 6.466 -9.068 0.694 1.00 0.00 C ATOM 474 C LEU A 33 6.033 -9.833 -0.557 1.00 0.00 C ATOM 475 O LEU A 33 6.757 -10.706 -1.032 1.00 0.00 O ATOM 476 CB LEU A 33 5.235 -8.757 1.567 1.00 0.00 C ATOM 477 CG LEU A 33 5.512 -8.603 3.071 1.00 0.00 C ATOM 478 CD1 LEU A 33 4.235 -8.385 3.854 1.00 0.00 C ATOM 479 CD2 LEU A 33 6.257 -9.812 3.601 1.00 0.00 C ATOM 0 H LEU A 33 7.232 -7.657 -0.657 1.00 0.00 H new ATOM 0 HA LEU A 33 7.141 -9.692 1.279 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.777 -7.837 1.204 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.503 -9.553 1.430 1.00 0.00 H new ATOM 0 HG LEU A 33 6.136 -7.719 3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.471 -8.281 4.913 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.742 -7.479 3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.571 -9.238 3.713 1.00 0.00 H new ATOM 0 HD21 LEU A 33 6.444 -9.685 4.667 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.657 -10.708 3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.206 -9.914 3.075 1.00 0.00 H new ATOM 491 N LYS A 34 4.855 -9.510 -1.091 1.00 0.00 N ATOM 492 CA LYS A 34 4.328 -10.216 -2.251 1.00 0.00 C ATOM 493 C LYS A 34 3.698 -9.259 -3.267 1.00 0.00 C ATOM 494 O LYS A 34 4.352 -8.817 -4.209 1.00 0.00 O ATOM 495 CB LYS A 34 3.292 -11.241 -1.799 1.00 0.00 C ATOM 496 CG LYS A 34 3.866 -12.320 -0.900 1.00 0.00 C ATOM 497 CD LYS A 34 2.921 -13.502 -0.758 1.00 0.00 C ATOM 498 CE LYS A 34 3.545 -14.618 0.063 1.00 0.00 C ATOM 499 NZ LYS A 34 2.629 -15.779 0.212 1.00 0.00 N ATOM 0 H LYS A 34 4.252 -8.767 -0.738 1.00 0.00 H new ATOM 0 HA LYS A 34 5.162 -10.717 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.489 -10.727 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.847 -11.709 -2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.817 -12.663 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.073 -11.900 0.084 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.995 -13.174 -0.285 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.657 -13.879 -1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.470 -14.945 -0.413 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.811 -14.237 1.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.094 -16.517 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.757 -15.474 0.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.395 -16.159 -0.727 1.00 0.00 H new ATOM 513 N ARG A 35 2.423 -8.949 -3.062 1.00 0.00 N ATOM 514 CA ARG A 35 1.677 -8.075 -3.957 1.00 0.00 C ATOM 515 C ARG A 35 1.170 -6.857 -3.218 1.00 0.00 C ATOM 516 O ARG A 35 0.099 -6.328 -3.526 1.00 0.00 O ATOM 517 CB ARG A 35 0.493 -8.799 -4.580 1.00 0.00 C ATOM 518 CG ARG A 35 0.831 -9.556 -5.840 1.00 0.00 C ATOM 519 CD ARG A 35 -0.430 -9.874 -6.626 1.00 0.00 C ATOM 520 NE ARG A 35 -1.250 -8.677 -6.849 1.00 0.00 N ATOM 521 CZ ARG A 35 -2.530 -8.709 -7.224 1.00 0.00 C ATOM 522 NH1 ARG A 35 -3.139 -9.869 -7.428 1.00 0.00 N ATOM 523 NH2 ARG A 35 -3.202 -7.578 -7.393 1.00 0.00 N ATOM 0 H ARG A 35 1.879 -9.296 -2.272 1.00 0.00 H new ATOM 0 HA ARG A 35 2.362 -7.767 -4.747 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.081 -9.495 -3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.288 -8.072 -4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.510 -8.965 -6.455 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.352 -10.480 -5.587 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.159 -10.313 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.015 -10.620 -6.088 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.815 -7.765 -6.709 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.629 -10.743 -7.298 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.118 -9.888 -7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.740 -6.682 -7.236 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.181 -7.604 -7.680 1.00 0.00 H new ATOM 537 N TRP A 36 1.930 -6.424 -2.243 1.00 0.00 N ATOM 538 CA TRP A 36 1.472 -5.402 -1.335 1.00 0.00 C ATOM 539 C TRP A 36 1.461 -4.029 -1.989 1.00 0.00 C ATOM 540 O TRP A 36 2.487 -3.518 -2.443 1.00 0.00 O ATOM 541 CB TRP A 36 2.327 -5.426 -0.078 1.00 0.00 C ATOM 542 CG TRP A 36 1.975 -6.571 0.815 1.00 0.00 C ATOM 543 CD1 TRP A 36 2.008 -7.907 0.514 1.00 0.00 C ATOM 544 CD2 TRP A 36 1.509 -6.477 2.155 1.00 0.00 C ATOM 545 NE1 TRP A 36 1.592 -8.640 1.596 1.00 0.00 N ATOM 546 CE2 TRP A 36 1.283 -7.783 2.618 1.00 0.00 C ATOM 547 CE3 TRP A 36 1.267 -5.409 3.011 1.00 0.00 C ATOM 548 CZ2 TRP A 36 0.822 -8.042 3.905 1.00 0.00 C ATOM 549 CZ3 TRP A 36 0.811 -5.667 4.276 1.00 0.00 C ATOM 550 CH2 TRP A 36 0.593 -6.971 4.716 1.00 0.00 C ATOM 0 H TRP A 36 2.873 -6.765 -2.057 1.00 0.00 H new ATOM 0 HA TRP A 36 0.439 -5.613 -1.059 1.00 0.00 H new ATOM 0 HB2 TRP A 36 3.379 -5.493 -0.356 1.00 0.00 H new ATOM 0 HB3 TRP A 36 2.200 -4.490 0.465 1.00 0.00 H new ATOM 0 HD1 TRP A 36 2.316 -8.322 -0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 36 1.524 -9.657 1.633 1.00 0.00 H new ATOM 0 HE3 TRP A 36 1.436 -4.394 2.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 0.652 -9.052 4.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 0.616 -4.843 4.946 1.00 0.00 H new ATOM 0 HH2 TRP A 36 0.235 -7.137 5.721 1.00 0.00 H new ATOM 561 N THR A 37 0.268 -3.456 -2.038 1.00 0.00 N ATOM 562 CA THR A 37 0.039 -2.181 -2.686 1.00 0.00 C ATOM 563 C THR A 37 0.261 -1.042 -1.699 1.00 0.00 C ATOM 564 O THR A 37 -0.054 -1.172 -0.513 1.00 0.00 O ATOM 565 CB THR A 37 -1.405 -2.112 -3.228 1.00 0.00 C ATOM 566 OG1 THR A 37 -1.633 -3.195 -4.141 1.00 0.00 O ATOM 567 CG2 THR A 37 -1.679 -0.786 -3.925 1.00 0.00 C ATOM 0 H THR A 37 -0.570 -3.867 -1.626 1.00 0.00 H new ATOM 0 HA THR A 37 0.741 -2.083 -3.514 1.00 0.00 H new ATOM 0 HB THR A 37 -2.085 -2.193 -2.380 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.551 -3.148 -4.481 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.705 -0.774 -4.293 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.537 0.032 -3.219 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.991 -0.666 -4.762 1.00 0.00 H new ATOM 575 N CYS A 38 0.804 0.066 -2.177 1.00 0.00 N ATOM 576 CA CYS A 38 1.003 1.222 -1.334 1.00 0.00 C ATOM 577 C CYS A 38 -0.271 2.040 -1.317 1.00 0.00 C ATOM 578 O CYS A 38 -0.471 2.921 -2.144 1.00 0.00 O ATOM 579 CB CYS A 38 2.166 2.045 -1.867 1.00 0.00 C ATOM 580 SG CYS A 38 3.598 1.022 -2.329 1.00 0.00 S ATOM 0 H CYS A 38 1.112 0.184 -3.142 1.00 0.00 H new ATOM 0 HA CYS A 38 1.240 0.912 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.835 2.613 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.471 2.768 -1.111 1.00 0.00 H new ATOM 585 N CYS A 39 -1.146 1.731 -0.387 1.00 0.00 N ATOM 586 CA CYS A 39 -2.452 2.346 -0.374 1.00 0.00 C ATOM 587 C CYS A 39 -2.403 3.690 0.299 1.00 0.00 C ATOM 588 O CYS A 39 -2.110 3.784 1.492 1.00 0.00 O ATOM 589 CB CYS A 39 -3.454 1.480 0.358 1.00 0.00 C ATOM 590 SG CYS A 39 -5.169 1.725 -0.193 1.00 0.00 S ATOM 0 H CYS A 39 -0.978 1.062 0.365 1.00 0.00 H new ATOM 0 HA CYS A 39 -2.762 2.464 -1.412 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.184 0.433 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.391 1.690 1.426 1.00 0.00 H new ATOM 595 N LYS A 40 -2.684 4.720 -0.464 1.00 0.00 N ATOM 596 CA LYS A 40 -2.854 6.040 0.101 1.00 0.00 C ATOM 597 C LYS A 40 -4.177 6.077 0.857 1.00 0.00 C ATOM 598 O LYS A 40 -5.235 6.344 0.272 1.00 0.00 O ATOM 599 CB LYS A 40 -2.811 7.127 -0.980 1.00 0.00 C ATOM 600 CG LYS A 40 -3.015 8.536 -0.436 1.00 0.00 C ATOM 601 CD LYS A 40 -1.917 8.924 0.544 1.00 0.00 C ATOM 602 CE LYS A 40 -2.179 10.282 1.180 1.00 0.00 C ATOM 603 NZ LYS A 40 -2.257 11.371 0.173 1.00 0.00 N ATOM 0 H LYS A 40 -2.800 4.671 -1.476 1.00 0.00 H new ATOM 0 HA LYS A 40 -2.030 6.245 0.785 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.850 7.080 -1.493 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.580 6.919 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -3.033 9.246 -1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.984 8.598 0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.842 8.166 1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.958 8.944 0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.112 10.243 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.386 10.506 1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.318 12.289 0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.407 11.351 -0.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.101 11.236 -0.419 1.00 0.00 H new ATOM 617 N GLU A 41 -4.094 5.743 2.146 1.00 0.00 N ATOM 618 CA GLU A 41 -5.237 5.704 3.052 1.00 0.00 C ATOM 619 C GLU A 41 -6.233 4.614 2.671 1.00 0.00 C ATOM 620 O GLU A 41 -6.251 4.122 1.542 1.00 0.00 O ATOM 621 CB GLU A 41 -5.938 7.059 3.110 1.00 0.00 C ATOM 622 CG GLU A 41 -5.022 8.206 3.511 1.00 0.00 C ATOM 623 CD GLU A 41 -4.406 8.001 4.878 1.00 0.00 C ATOM 624 OE1 GLU A 41 -3.366 7.318 4.971 1.00 0.00 O ATOM 625 OE2 GLU A 41 -4.962 8.513 5.870 1.00 0.00 O ATOM 0 H GLU A 41 -3.214 5.488 2.595 1.00 0.00 H new ATOM 0 HA GLU A 41 -4.846 5.467 4.042 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.371 7.276 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.764 7.001 3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.229 8.310 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.588 9.138 3.506 1.00 0.00 H new