USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 353 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 59 ASN : amide:sc= -0.498 K(o=-0.29,f=-9.1!) USER MOD Set 1.2: A 60 LYS NZ :NH3+ -120:sc= 0.21 (180deg=0.105) USER MOD Set 2.1: A 12 TYR OH : rot -27:sc= 2.12 USER MOD Set 2.2: A 48 GLN : amide:sc= 1.13 K(o=3.2,f=1.1) USER MOD Single : A 9 ASN : amide:sc= 1.04 K(o=1,f=-0.11) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0.907 (180deg=0.852) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.0439 USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 1.17 (180deg=0.068) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.0175 USER MOD Single : A 22 LYS NZ :NH3+ 169:sc= -0.217 (180deg=-0.485) USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= -0.0144 (180deg=-0.254) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HE2:sc= 0.176 K(o=0.18,f=-3.9!) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ -150:sc= 0.812 (180deg=0.244) USER MOD Single : A 66 SER OG : rot 66:sc= 1.31 USER MOD ----------------------------------------------------------------- ATOM 83 N CYS A 6 -2.157 9.291 -9.679 1.00 0.00 N ATOM 84 CA CYS A 6 -2.294 9.292 -8.229 1.00 0.00 C ATOM 85 C CYS A 6 -3.445 8.428 -7.701 1.00 0.00 C ATOM 86 O CYS A 6 -3.192 7.413 -7.057 1.00 0.00 O ATOM 87 CB CYS A 6 -2.349 10.722 -7.687 1.00 0.00 C ATOM 88 SG CYS A 6 -0.893 11.761 -7.945 1.00 0.00 S ATOM 0 HA CYS A 6 -1.395 8.811 -7.844 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.205 11.222 -8.140 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.541 10.670 -6.615 1.00 0.00 H new ATOM 93 N GLY A 7 -4.698 8.828 -7.934 1.00 0.00 N ATOM 94 CA GLY A 7 -5.887 8.095 -7.524 1.00 0.00 C ATOM 95 C GLY A 7 -6.998 9.057 -7.111 1.00 0.00 C ATOM 96 O GLY A 7 -7.633 9.666 -7.970 1.00 0.00 O ATOM 0 H GLY A 7 -4.913 9.695 -8.427 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.232 7.464 -8.343 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.644 7.434 -6.692 1.00 0.00 H new ATOM 100 N GLU A 8 -7.241 9.182 -5.801 1.00 0.00 N ATOM 101 CA GLU A 8 -8.268 10.054 -5.243 1.00 0.00 C ATOM 102 C GLU A 8 -7.722 11.487 -5.135 1.00 0.00 C ATOM 103 O GLU A 8 -6.929 11.915 -5.972 1.00 0.00 O ATOM 104 CB GLU A 8 -8.721 9.499 -3.882 1.00 0.00 C ATOM 105 CG GLU A 8 -9.133 8.020 -3.914 1.00 0.00 C ATOM 106 CD GLU A 8 -9.752 7.565 -2.589 1.00 0.00 C ATOM 107 OE1 GLU A 8 -9.796 8.396 -1.653 1.00 0.00 O ATOM 108 OE2 GLU A 8 -10.197 6.398 -2.548 1.00 0.00 O ATOM 0 H GLU A 8 -6.718 8.669 -5.091 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.140 10.084 -5.896 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.911 9.624 -3.163 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.562 10.092 -3.522 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.848 7.861 -4.721 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.260 7.406 -4.136 1.00 0.00 H new ATOM 115 N ASN A 9 -8.097 12.225 -4.079 1.00 0.00 N ATOM 116 CA ASN A 9 -7.545 13.542 -3.769 1.00 0.00 C ATOM 117 C ASN A 9 -6.107 13.374 -3.276 1.00 0.00 C ATOM 118 O ASN A 9 -5.827 13.568 -2.095 1.00 0.00 O ATOM 119 CB ASN A 9 -8.396 14.258 -2.709 1.00 0.00 C ATOM 120 CG ASN A 9 -9.823 14.511 -3.177 1.00 0.00 C ATOM 121 OD1 ASN A 9 -10.045 15.218 -4.154 1.00 0.00 O ATOM 122 ND2 ASN A 9 -10.807 13.929 -2.495 1.00 0.00 N ATOM 0 H ASN A 9 -8.802 11.915 -3.411 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.555 14.156 -4.670 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -8.417 13.658 -1.799 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.927 15.208 -2.453 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.776 14.066 -2.781 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.592 13.346 -1.686 1.00 0.00 H new ATOM 129 N GLU A 10 -5.206 12.965 -4.172 1.00 0.00 N ATOM 130 CA GLU A 10 -3.850 12.550 -3.860 1.00 0.00 C ATOM 131 C GLU A 10 -2.843 13.439 -4.590 1.00 0.00 C ATOM 132 O GLU A 10 -2.960 13.660 -5.793 1.00 0.00 O ATOM 133 CB GLU A 10 -3.682 11.073 -4.235 1.00 0.00 C ATOM 134 CG GLU A 10 -4.437 10.155 -3.271 1.00 0.00 C ATOM 135 CD GLU A 10 -4.292 8.686 -3.653 1.00 0.00 C ATOM 136 OE1 GLU A 10 -3.173 8.161 -3.469 1.00 0.00 O ATOM 137 OE2 GLU A 10 -5.303 8.122 -4.123 1.00 0.00 O ATOM 0 H GLU A 10 -5.415 12.914 -5.169 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.661 12.660 -2.792 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.045 10.912 -5.250 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.623 10.814 -4.230 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.063 10.305 -2.258 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.493 10.426 -3.264 1.00 0.00 H new ATOM 144 N LYS A 11 -1.856 13.954 -3.856 1.00 0.00 N ATOM 145 CA LYS A 11 -0.794 14.804 -4.371 1.00 0.00 C ATOM 146 C LYS A 11 0.491 13.984 -4.425 1.00 0.00 C ATOM 147 O LYS A 11 0.731 13.158 -3.544 1.00 0.00 O ATOM 148 CB LYS A 11 -0.655 16.027 -3.457 1.00 0.00 C ATOM 149 CG LYS A 11 0.368 17.053 -3.962 1.00 0.00 C ATOM 150 CD LYS A 11 0.331 18.306 -3.079 1.00 0.00 C ATOM 151 CE LYS A 11 1.434 19.284 -3.495 1.00 0.00 C ATOM 152 NZ LYS A 11 1.377 20.526 -2.702 1.00 0.00 N ATOM 0 H LYS A 11 -1.776 13.782 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.017 15.160 -5.377 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.627 16.511 -3.360 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.364 15.695 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.368 16.619 -3.950 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.149 17.320 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.643 18.789 -3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.460 18.026 -2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.408 18.812 -3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.332 19.521 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.221 21.102 -2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.524 21.063 -2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.345 20.290 -1.690 1.00 0.00 H new ATOM 166 N TYR A 12 1.311 14.208 -5.457 1.00 0.00 N ATOM 167 CA TYR A 12 2.621 13.590 -5.555 1.00 0.00 C ATOM 168 C TYR A 12 3.482 14.067 -4.386 1.00 0.00 C ATOM 169 O TYR A 12 3.511 15.262 -4.099 1.00 0.00 O ATOM 170 CB TYR A 12 3.275 13.909 -6.902 1.00 0.00 C ATOM 171 CG TYR A 12 4.508 13.066 -7.159 1.00 0.00 C ATOM 172 CD1 TYR A 12 4.357 11.702 -7.470 1.00 0.00 C ATOM 173 CD2 TYR A 12 5.799 13.601 -6.986 1.00 0.00 C ATOM 174 CE1 TYR A 12 5.484 10.878 -7.611 1.00 0.00 C ATOM 175 CE2 TYR A 12 6.929 12.779 -7.148 1.00 0.00 C ATOM 176 CZ TYR A 12 6.769 11.414 -7.443 1.00 0.00 C ATOM 177 OH TYR A 12 7.858 10.604 -7.550 1.00 0.00 O ATOM 0 H TYR A 12 1.080 14.820 -6.239 1.00 0.00 H new ATOM 0 HA TYR A 12 2.520 12.506 -5.501 1.00 0.00 H new ATOM 0 HB2 TYR A 12 2.553 13.745 -7.702 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.547 14.964 -6.930 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.368 11.287 -7.601 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.922 14.643 -6.729 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.362 9.832 -7.849 1.00 0.00 H new ATOM 0 HE2 TYR A 12 7.920 13.197 -7.046 1.00 0.00 H new ATOM 0 HH TYR A 12 7.607 9.686 -7.315 1.00 0.00 H new ATOM 187 N ASP A 13 4.163 13.145 -3.707 1.00 0.00 N ATOM 188 CA ASP A 13 4.992 13.441 -2.551 1.00 0.00 C ATOM 189 C ASP A 13 6.237 12.574 -2.635 1.00 0.00 C ATOM 190 O ASP A 13 6.167 11.441 -3.101 1.00 0.00 O ATOM 191 CB ASP A 13 4.215 13.122 -1.269 1.00 0.00 C ATOM 192 CG ASP A 13 5.094 13.223 -0.026 1.00 0.00 C ATOM 193 OD1 ASP A 13 5.772 14.266 0.107 1.00 0.00 O ATOM 194 OD2 ASP A 13 5.089 12.249 0.756 1.00 0.00 O ATOM 0 H ASP A 13 4.150 12.155 -3.953 1.00 0.00 H new ATOM 0 HA ASP A 13 5.269 14.495 -2.536 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.374 13.809 -1.175 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.799 12.117 -1.338 1.00 0.00 H new ATOM 199 N SER A 14 7.372 13.071 -2.150 1.00 0.00 N ATOM 200 CA SER A 14 8.619 12.328 -2.149 1.00 0.00 C ATOM 201 C SER A 14 8.635 11.241 -1.066 1.00 0.00 C ATOM 202 O SER A 14 9.618 11.132 -0.337 1.00 0.00 O ATOM 203 CB SER A 14 9.769 13.320 -1.953 1.00 0.00 C ATOM 204 OG SER A 14 9.588 14.438 -2.804 1.00 0.00 O ATOM 0 H SER A 14 7.448 14.005 -1.746 1.00 0.00 H new ATOM 0 HA SER A 14 8.731 11.812 -3.102 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.808 13.645 -0.913 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.721 12.835 -2.171 1.00 0.00 H new ATOM 0 HG SER A 14 10.325 15.071 -2.674 1.00 0.00 H new ATOM 210 N CYS A 15 7.571 10.436 -0.946 1.00 0.00 N ATOM 211 CA CYS A 15 7.505 9.339 0.006 1.00 0.00 C ATOM 212 C CYS A 15 6.419 8.335 -0.395 1.00 0.00 C ATOM 213 O CYS A 15 5.794 8.487 -1.444 1.00 0.00 O ATOM 214 CB CYS A 15 7.328 9.890 1.427 1.00 0.00 C ATOM 215 SG CYS A 15 8.187 8.971 2.722 1.00 0.00 S ATOM 0 H CYS A 15 6.730 10.535 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 15 8.444 8.786 -0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.676 10.923 1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.264 9.909 1.662 1.00 0.00 H new ATOM 220 N GLY A 16 6.245 7.279 0.403 1.00 0.00 N ATOM 221 CA GLY A 16 5.417 6.123 0.085 1.00 0.00 C ATOM 222 C GLY A 16 3.925 6.443 0.042 1.00 0.00 C ATOM 223 O GLY A 16 3.423 7.238 0.836 1.00 0.00 O ATOM 0 H GLY A 16 6.693 7.207 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.723 5.720 -0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.593 5.344 0.826 1.00 0.00 H new ATOM 227 N SER A 17 3.213 5.770 -0.866 1.00 0.00 N ATOM 228 CA SER A 17 1.839 6.021 -1.265 1.00 0.00 C ATOM 229 C SER A 17 0.841 6.215 -0.118 1.00 0.00 C ATOM 230 O SER A 17 -0.042 7.062 -0.208 1.00 0.00 O ATOM 231 CB SER A 17 1.417 4.894 -2.213 1.00 0.00 C ATOM 232 OG SER A 17 2.550 4.440 -2.940 1.00 0.00 O ATOM 0 H SER A 17 3.616 4.982 -1.373 1.00 0.00 H new ATOM 0 HA SER A 17 1.815 6.989 -1.765 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.981 4.071 -1.646 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.649 5.250 -2.900 1.00 0.00 H new ATOM 0 HG SER A 17 2.282 3.718 -3.546 1.00 0.00 H new ATOM 238 N LYS A 18 0.953 5.421 0.948 1.00 0.00 N ATOM 239 CA LYS A 18 0.200 5.648 2.178 1.00 0.00 C ATOM 240 C LYS A 18 1.163 5.506 3.351 1.00 0.00 C ATOM 241 O LYS A 18 0.890 4.785 4.310 1.00 0.00 O ATOM 242 CB LYS A 18 -1.022 4.717 2.305 1.00 0.00 C ATOM 243 CG LYS A 18 -2.098 4.967 1.237 1.00 0.00 C ATOM 244 CD LYS A 18 -1.877 4.125 -0.032 1.00 0.00 C ATOM 245 CE LYS A 18 -2.656 4.627 -1.257 1.00 0.00 C ATOM 246 NZ LYS A 18 -2.454 6.069 -1.505 1.00 0.00 N ATOM 0 H LYS A 18 1.566 4.606 0.981 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.219 6.654 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.688 3.682 2.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.465 4.845 3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.079 4.739 1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.103 6.024 0.971 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.813 4.116 -0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.167 3.094 0.173 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.345 4.064 -2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.719 4.432 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.637 6.278 -2.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.108 6.618 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.474 6.328 -1.271 1.00 0.00 H new ATOM 260 N GLU A 19 2.308 6.189 3.259 1.00 0.00 N ATOM 261 CA GLU A 19 3.237 6.261 4.372 1.00 0.00 C ATOM 262 C GLU A 19 2.593 7.041 5.525 1.00 0.00 C ATOM 263 O GLU A 19 1.456 7.507 5.415 1.00 0.00 O ATOM 264 CB GLU A 19 4.590 6.798 3.883 1.00 0.00 C ATOM 265 CG GLU A 19 5.743 6.498 4.862 1.00 0.00 C ATOM 266 CD GLU A 19 7.087 6.214 4.191 1.00 0.00 C ATOM 267 OE1 GLU A 19 7.092 5.902 2.981 1.00 0.00 O ATOM 268 OE2 GLU A 19 8.102 6.292 4.915 1.00 0.00 O ATOM 0 H GLU A 19 2.606 6.695 2.425 1.00 0.00 H new ATOM 0 HA GLU A 19 3.455 5.274 4.779 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.820 6.359 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.516 7.875 3.736 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.860 7.346 5.536 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.468 5.639 5.475 1.00 0.00 H new ATOM 275 N CYS A 20 3.310 7.186 6.639 1.00 0.00 N ATOM 276 CA CYS A 20 2.751 7.687 7.890 1.00 0.00 C ATOM 277 C CYS A 20 2.603 9.215 7.898 1.00 0.00 C ATOM 278 O CYS A 20 3.147 9.902 8.757 1.00 0.00 O ATOM 279 CB CYS A 20 3.524 7.130 9.103 1.00 0.00 C ATOM 280 SG CYS A 20 4.291 5.486 8.941 1.00 0.00 S ATOM 0 H CYS A 20 4.302 6.957 6.697 1.00 0.00 H new ATOM 0 HA CYS A 20 1.732 7.311 7.975 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.310 7.842 9.355 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.839 7.098 9.950 1.00 0.00 H new ATOM 0 HG CYS A 20 4.898 5.179 10.049 1.00 0.00 H new ATOM 285 N ASP A 21 1.843 9.735 6.931 1.00 0.00 N ATOM 286 CA ASP A 21 1.423 11.126 6.828 1.00 0.00 C ATOM 287 C ASP A 21 0.086 11.265 7.583 1.00 0.00 C ATOM 288 O ASP A 21 -0.297 10.364 8.327 1.00 0.00 O ATOM 289 CB ASP A 21 1.374 11.475 5.324 1.00 0.00 C ATOM 290 CG ASP A 21 1.212 12.954 4.973 1.00 0.00 C ATOM 291 OD1 ASP A 21 1.177 13.780 5.910 1.00 0.00 O ATOM 292 OD2 ASP A 21 1.121 13.236 3.759 1.00 0.00 O ATOM 0 H ASP A 21 1.489 9.165 6.163 1.00 0.00 H new ATOM 0 HA ASP A 21 2.105 11.840 7.290 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.291 11.112 4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 21 0.549 10.925 4.873 1.00 0.00 H new ATOM 297 N LYS A 22 -0.616 12.387 7.419 1.00 0.00 N ATOM 298 CA LYS A 22 -1.815 12.760 8.158 1.00 0.00 C ATOM 299 C LYS A 22 -2.889 11.656 8.209 1.00 0.00 C ATOM 300 O LYS A 22 -3.683 11.500 7.276 1.00 0.00 O ATOM 301 CB LYS A 22 -2.375 14.053 7.550 1.00 0.00 C ATOM 302 CG LYS A 22 -1.457 15.261 7.802 1.00 0.00 C ATOM 303 CD LYS A 22 -1.976 16.539 7.122 1.00 0.00 C ATOM 304 CE LYS A 22 -1.379 16.767 5.725 1.00 0.00 C ATOM 305 NZ LYS A 22 -1.770 15.725 4.761 1.00 0.00 N ATOM 0 H LYS A 22 -0.348 13.092 6.733 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.529 12.915 9.198 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.509 13.919 6.477 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.360 14.254 7.972 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.371 15.432 8.875 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.456 15.037 7.434 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.062 16.485 7.042 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.746 17.398 7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.700 17.740 5.352 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.292 16.797 5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.500 16.021 3.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.288 14.835 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.799 15.583 4.802 1.00 0.00 H new ATOM 319 N LYS A 23 -2.931 10.922 9.327 1.00 0.00 N ATOM 320 CA LYS A 23 -3.995 9.985 9.665 1.00 0.00 C ATOM 321 C LYS A 23 -5.174 10.747 10.258 1.00 0.00 C ATOM 322 O LYS A 23 -5.008 11.837 10.804 1.00 0.00 O ATOM 323 CB LYS A 23 -3.510 8.988 10.726 1.00 0.00 C ATOM 324 CG LYS A 23 -2.237 8.234 10.343 1.00 0.00 C ATOM 325 CD LYS A 23 -2.366 7.624 8.945 1.00 0.00 C ATOM 326 CE LYS A 23 -1.228 6.630 8.696 1.00 0.00 C ATOM 327 NZ LYS A 23 -1.377 5.405 9.503 1.00 0.00 N ATOM 0 H LYS A 23 -2.202 10.969 10.039 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.286 9.457 8.757 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.334 9.524 11.659 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.303 8.265 10.918 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.385 8.913 10.371 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.042 7.447 11.071 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.327 7.120 8.847 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.342 8.412 8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.202 6.366 7.639 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.275 7.104 8.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.787 4.650 9.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.077 5.595 10.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.373 5.106 9.499 1.00 0.00 H new ATOM 341 N CYS A 24 -6.365 10.153 10.198 1.00 0.00 N ATOM 342 CA CYS A 24 -7.503 10.690 10.924 1.00 0.00 C ATOM 343 C CYS A 24 -7.324 10.409 12.413 1.00 0.00 C ATOM 344 O CYS A 24 -6.927 9.309 12.791 1.00 0.00 O ATOM 345 CB CYS A 24 -8.791 10.036 10.430 1.00 0.00 C ATOM 346 SG CYS A 24 -10.178 10.215 11.565 1.00 0.00 S ATOM 0 H CYS A 24 -6.561 9.309 9.659 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.565 11.765 10.757 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -9.062 10.470 9.468 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -8.607 8.975 10.260 1.00 0.00 H new ATOM 351 N LYS A 25 -7.672 11.379 13.262 1.00 0.00 N ATOM 352 CA LYS A 25 -7.769 11.220 14.708 1.00 0.00 C ATOM 353 C LYS A 25 -8.958 10.326 15.116 1.00 0.00 C ATOM 354 O LYS A 25 -9.764 10.697 15.963 1.00 0.00 O ATOM 355 CB LYS A 25 -7.738 12.606 15.395 1.00 0.00 C ATOM 356 CG LYS A 25 -8.571 13.756 14.788 1.00 0.00 C ATOM 357 CD LYS A 25 -10.097 13.620 14.894 1.00 0.00 C ATOM 358 CE LYS A 25 -10.606 13.829 16.324 1.00 0.00 C ATOM 359 NZ LYS A 25 -12.080 13.869 16.358 1.00 0.00 N ATOM 0 H LYS A 25 -7.900 12.323 12.949 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.896 10.677 15.070 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.064 12.471 16.426 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.699 12.934 15.430 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.276 14.686 15.274 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.308 13.850 13.734 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.570 14.347 14.233 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.396 12.631 14.546 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.245 13.024 16.964 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.204 14.759 16.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.401 14.011 17.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.420 14.653 15.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.460 12.971 15.996 1.00 0.00 H new ATOM 615 N VAL A 43 3.054 1.100 5.019 1.00 0.00 N ATOM 616 CA VAL A 43 3.775 1.490 3.811 1.00 0.00 C ATOM 617 C VAL A 43 4.962 2.404 4.159 1.00 0.00 C ATOM 618 O VAL A 43 5.105 3.505 3.630 1.00 0.00 O ATOM 619 CB VAL A 43 2.790 2.118 2.798 1.00 0.00 C ATOM 620 CG1 VAL A 43 3.400 2.263 1.395 1.00 0.00 C ATOM 621 CG2 VAL A 43 1.511 1.275 2.654 1.00 0.00 C ATOM 0 HA VAL A 43 4.206 0.610 3.333 1.00 0.00 H new ATOM 0 HB VAL A 43 2.558 3.104 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.666 2.709 0.724 1.00 0.00 H new ATOM 0 HG12 VAL A 43 4.281 2.902 1.446 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.686 1.281 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.843 1.748 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.771 0.275 2.306 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.011 1.204 3.620 1.00 0.00 H new ATOM 631 N ARG A 44 5.860 1.938 5.030 1.00 0.00 N ATOM 632 CA ARG A 44 7.072 2.656 5.409 1.00 0.00 C ATOM 633 C ARG A 44 8.144 2.432 4.339 1.00 0.00 C ATOM 634 O ARG A 44 9.225 1.923 4.623 1.00 0.00 O ATOM 635 CB ARG A 44 7.529 2.198 6.800 1.00 0.00 C ATOM 636 CG ARG A 44 6.506 2.584 7.886 1.00 0.00 C ATOM 637 CD ARG A 44 6.355 1.465 8.918 1.00 0.00 C ATOM 638 NE ARG A 44 5.817 0.266 8.268 1.00 0.00 N ATOM 639 CZ ARG A 44 5.933 -0.993 8.703 1.00 0.00 C ATOM 640 NH1 ARG A 44 6.391 -1.259 9.929 1.00 0.00 N ATOM 641 NH2 ARG A 44 5.585 -1.973 7.867 1.00 0.00 N ATOM 0 H ARG A 44 5.761 1.037 5.497 1.00 0.00 H new ATOM 0 HA ARG A 44 6.881 3.727 5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.671 1.117 6.800 1.00 0.00 H new ATOM 0 HB3 ARG A 44 8.495 2.646 7.033 1.00 0.00 H new ATOM 0 HG2 ARG A 44 6.825 3.501 8.382 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.540 2.791 7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 44 7.321 1.243 9.372 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.691 1.784 9.721 1.00 0.00 H new ATOM 0 HE ARG A 44 5.303 0.406 7.398 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.659 -0.496 10.550 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.473 -2.226 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.244 -1.749 6.932 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.660 -2.946 8.163 1.00 0.00 H new ATOM 655 N VAL A 45 7.821 2.798 3.097 1.00 0.00 N ATOM 656 CA VAL A 45 8.676 2.639 1.932 1.00 0.00 C ATOM 657 C VAL A 45 8.662 3.965 1.177 1.00 0.00 C ATOM 658 O VAL A 45 7.795 4.210 0.342 1.00 0.00 O ATOM 659 CB VAL A 45 8.228 1.433 1.080 1.00 0.00 C ATOM 660 CG1 VAL A 45 8.697 0.125 1.729 1.00 0.00 C ATOM 661 CG2 VAL A 45 6.711 1.341 0.853 1.00 0.00 C ATOM 0 H VAL A 45 6.924 3.228 2.873 1.00 0.00 H new ATOM 0 HA VAL A 45 9.703 2.411 2.216 1.00 0.00 H new ATOM 0 HB VAL A 45 8.689 1.588 0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.375 -0.719 1.119 1.00 0.00 H new ATOM 0 HG12 VAL A 45 9.784 0.125 1.804 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.265 0.038 2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.487 0.465 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.204 1.255 1.814 1.00 0.00 H new ATOM 0 HG23 VAL A 45 6.365 2.238 0.339 1.00 0.00 H new ATOM 671 N CYS A 46 9.617 4.842 1.500 1.00 0.00 N ATOM 672 CA CYS A 46 9.635 6.232 1.054 1.00 0.00 C ATOM 673 C CYS A 46 10.054 6.376 -0.413 1.00 0.00 C ATOM 674 O CYS A 46 11.036 7.041 -0.728 1.00 0.00 O ATOM 675 CB CYS A 46 10.495 7.050 2.024 1.00 0.00 C ATOM 676 SG CYS A 46 10.169 8.829 2.070 1.00 0.00 S ATOM 0 H CYS A 46 10.413 4.598 2.090 1.00 0.00 H new ATOM 0 HA CYS A 46 8.621 6.632 1.077 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.355 6.649 3.028 1.00 0.00 H new ATOM 0 HB3 CYS A 46 11.543 6.900 1.764 1.00 0.00 H new ATOM 681 N HIS A 47 9.294 5.754 -1.322 1.00 0.00 N ATOM 682 CA HIS A 47 9.643 5.595 -2.729 1.00 0.00 C ATOM 683 C HIS A 47 8.875 6.564 -3.636 1.00 0.00 C ATOM 684 O HIS A 47 8.519 6.216 -4.759 1.00 0.00 O ATOM 685 CB HIS A 47 9.455 4.125 -3.131 1.00 0.00 C ATOM 686 CG HIS A 47 8.020 3.651 -3.141 1.00 0.00 C ATOM 687 ND1 HIS A 47 7.006 4.209 -3.878 1.00 0.00 N ATOM 688 CD2 HIS A 47 7.510 2.543 -2.520 1.00 0.00 C ATOM 689 CE1 HIS A 47 5.903 3.483 -3.674 1.00 0.00 C ATOM 690 NE2 HIS A 47 6.154 2.451 -2.852 1.00 0.00 N ATOM 0 H HIS A 47 8.393 5.337 -1.087 1.00 0.00 H new ATOM 0 HA HIS A 47 10.692 5.858 -2.865 1.00 0.00 H new ATOM 0 HB2 HIS A 47 9.879 3.977 -4.124 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.025 3.499 -2.445 1.00 0.00 H new ATOM 0 HD1 HIS A 47 7.081 5.032 -4.476 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.057 1.861 -1.886 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.939 3.697 -4.111 1.00 0.00 H new ATOM 698 N GLN A 48 8.673 7.797 -3.173 1.00 0.00 N ATOM 699 CA GLN A 48 8.141 8.905 -3.963 1.00 0.00 C ATOM 700 C GLN A 48 6.945 8.564 -4.875 1.00 0.00 C ATOM 701 O GLN A 48 7.073 8.492 -6.099 1.00 0.00 O ATOM 702 CB GLN A 48 9.297 9.596 -4.708 1.00 0.00 C ATOM 703 CG GLN A 48 10.088 8.678 -5.655 1.00 0.00 C ATOM 704 CD GLN A 48 11.116 9.461 -6.464 1.00 0.00 C ATOM 705 OE1 GLN A 48 12.317 9.254 -6.320 1.00 0.00 O ATOM 706 NE2 GLN A 48 10.666 10.374 -7.320 1.00 0.00 N ATOM 0 H GLN A 48 8.881 8.059 -2.210 1.00 0.00 H new ATOM 0 HA GLN A 48 7.693 9.605 -3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 48 8.894 10.429 -5.284 1.00 0.00 H new ATOM 0 HB3 GLN A 48 9.984 10.018 -3.974 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.592 7.904 -5.076 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.400 8.172 -6.332 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.663 10.527 -7.421 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.324 10.921 -7.875 1.00 0.00 H new ATOM 715 N ASP A 49 5.762 8.408 -4.275 1.00 0.00 N ATOM 716 CA ASP A 49 4.501 8.129 -4.968 1.00 0.00 C ATOM 717 C ASP A 49 3.535 9.312 -4.776 1.00 0.00 C ATOM 718 O ASP A 49 3.991 10.442 -4.608 1.00 0.00 O ATOM 719 CB ASP A 49 3.956 6.800 -4.430 1.00 0.00 C ATOM 720 CG ASP A 49 3.014 6.106 -5.409 1.00 0.00 C ATOM 721 OD1 ASP A 49 1.805 6.425 -5.363 1.00 0.00 O ATOM 722 OD2 ASP A 49 3.520 5.271 -6.188 1.00 0.00 O ATOM 0 H ASP A 49 5.652 8.474 -3.263 1.00 0.00 H new ATOM 0 HA ASP A 49 4.640 8.024 -6.044 1.00 0.00 H new ATOM 0 HB2 ASP A 49 4.790 6.136 -4.203 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.429 6.981 -3.493 1.00 0.00 H new ATOM 727 N CYS A 50 2.214 9.091 -4.791 1.00 0.00 N ATOM 728 CA CYS A 50 1.235 10.103 -4.403 1.00 0.00 C ATOM 729 C CYS A 50 0.560 9.675 -3.110 1.00 0.00 C ATOM 730 O CYS A 50 0.333 8.484 -2.908 1.00 0.00 O ATOM 731 CB CYS A 50 0.162 10.352 -5.466 1.00 0.00 C ATOM 732 SG CYS A 50 0.684 10.642 -7.170 1.00 0.00 S ATOM 0 H CYS A 50 1.798 8.203 -5.073 1.00 0.00 H new ATOM 0 HA CYS A 50 1.782 11.038 -4.277 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.509 9.493 -5.467 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.425 11.214 -5.148 1.00 0.00 H new ATOM 737 N VAL A 51 0.241 10.646 -2.253 1.00 0.00 N ATOM 738 CA VAL A 51 -0.369 10.441 -0.946 1.00 0.00 C ATOM 739 C VAL A 51 -1.580 11.367 -0.851 1.00 0.00 C ATOM 740 O VAL A 51 -1.631 12.347 -1.595 1.00 0.00 O ATOM 741 CB VAL A 51 0.671 10.732 0.156 1.00 0.00 C ATOM 742 CG1 VAL A 51 1.961 9.931 -0.062 1.00 0.00 C ATOM 743 CG2 VAL A 51 1.031 12.221 0.255 1.00 0.00 C ATOM 0 H VAL A 51 0.408 11.631 -2.461 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.699 9.411 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 51 0.198 10.426 1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 51 2.671 10.161 0.733 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.734 8.865 -0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 51 2.396 10.197 -1.025 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.766 12.366 1.047 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.448 12.558 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.135 12.798 0.483 1.00 0.00 H new ATOM 753 N CYS A 52 -2.547 11.093 0.038 1.00 0.00 N ATOM 754 CA CYS A 52 -3.700 11.981 0.213 1.00 0.00 C ATOM 755 C CYS A 52 -3.204 13.413 0.420 1.00 0.00 C ATOM 756 O CYS A 52 -2.349 13.661 1.273 1.00 0.00 O ATOM 757 CB CYS A 52 -4.635 11.555 1.350 1.00 0.00 C ATOM 758 SG CYS A 52 -5.415 9.930 1.260 1.00 0.00 S ATOM 0 H CYS A 52 -2.552 10.270 0.641 1.00 0.00 H new ATOM 0 HA CYS A 52 -4.300 11.918 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -4.068 11.600 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.428 12.300 1.424 1.00 0.00 H new ATOM 763 N GLU A 53 -3.707 14.324 -0.414 1.00 0.00 N ATOM 764 CA GLU A 53 -3.243 15.692 -0.560 1.00 0.00 C ATOM 765 C GLU A 53 -3.305 16.458 0.765 1.00 0.00 C ATOM 766 O GLU A 53 -4.061 16.109 1.667 1.00 0.00 O ATOM 767 CB GLU A 53 -4.070 16.335 -1.686 1.00 0.00 C ATOM 768 CG GLU A 53 -3.778 17.816 -1.956 1.00 0.00 C ATOM 769 CD GLU A 53 -4.419 18.253 -3.270 1.00 0.00 C ATOM 770 OE1 GLU A 53 -3.745 18.092 -4.311 1.00 0.00 O ATOM 771 OE2 GLU A 53 -5.578 18.715 -3.215 1.00 0.00 O ATOM 0 H GLU A 53 -4.488 14.111 -1.034 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.188 15.720 -0.834 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.897 15.775 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.127 16.230 -1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.162 18.424 -1.137 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.701 17.979 -1.997 1.00 0.00 H new ATOM 778 N GLU A 54 -2.505 17.519 0.882 1.00 0.00 N ATOM 779 CA GLU A 54 -2.518 18.399 2.040 1.00 0.00 C ATOM 780 C GLU A 54 -3.945 18.898 2.296 1.00 0.00 C ATOM 781 O GLU A 54 -4.599 19.381 1.374 1.00 0.00 O ATOM 782 CB GLU A 54 -1.548 19.563 1.808 1.00 0.00 C ATOM 783 CG GLU A 54 -0.100 19.069 1.671 1.00 0.00 C ATOM 784 CD GLU A 54 0.851 20.219 1.364 1.00 0.00 C ATOM 785 OE1 GLU A 54 1.164 20.966 2.316 1.00 0.00 O ATOM 786 OE2 GLU A 54 1.235 20.336 0.180 1.00 0.00 O ATOM 0 H GLU A 54 -1.828 17.789 0.169 1.00 0.00 H new ATOM 0 HA GLU A 54 -2.190 17.855 2.926 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.836 20.104 0.907 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.617 20.266 2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.207 18.577 2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.041 18.324 0.877 1.00 0.00 H new ATOM 793 N GLY A 55 -4.438 18.737 3.528 1.00 0.00 N ATOM 794 CA GLY A 55 -5.814 19.054 3.896 1.00 0.00 C ATOM 795 C GLY A 55 -6.706 17.811 3.897 1.00 0.00 C ATOM 796 O GLY A 55 -7.722 17.786 4.593 1.00 0.00 O ATOM 0 H GLY A 55 -3.883 18.378 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.829 19.512 4.885 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -6.216 19.789 3.198 1.00 0.00 H new ATOM 800 N PHE A 56 -6.324 16.779 3.138 1.00 0.00 N ATOM 801 CA PHE A 56 -6.991 15.492 3.084 1.00 0.00 C ATOM 802 C PHE A 56 -6.215 14.515 3.969 1.00 0.00 C ATOM 803 O PHE A 56 -5.024 14.706 4.228 1.00 0.00 O ATOM 804 CB PHE A 56 -7.085 15.004 1.632 1.00 0.00 C ATOM 805 CG PHE A 56 -7.793 15.966 0.691 1.00 0.00 C ATOM 806 CD1 PHE A 56 -7.123 17.096 0.185 1.00 0.00 C ATOM 807 CD2 PHE A 56 -9.130 15.735 0.320 1.00 0.00 C ATOM 808 CE1 PHE A 56 -7.773 17.967 -0.705 1.00 0.00 C ATOM 809 CE2 PHE A 56 -9.787 16.613 -0.560 1.00 0.00 C ATOM 810 CZ PHE A 56 -9.103 17.723 -1.083 1.00 0.00 C ATOM 0 H PHE A 56 -5.510 16.828 2.525 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.012 15.570 3.456 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.078 14.823 1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.608 14.048 1.616 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -6.104 17.294 0.483 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.655 14.877 0.714 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -7.249 18.825 -1.099 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.816 16.434 -0.834 1.00 0.00 H new ATOM 0 HZ PHE A 56 -9.599 18.388 -1.775 1.00 0.00 H new ATOM 820 N TYR A 57 -6.895 13.479 4.457 1.00 0.00 N ATOM 821 CA TYR A 57 -6.334 12.526 5.399 1.00 0.00 C ATOM 822 C TYR A 57 -6.377 11.130 4.805 1.00 0.00 C ATOM 823 O TYR A 57 -7.399 10.739 4.247 1.00 0.00 O ATOM 824 CB TYR A 57 -7.168 12.548 6.685 1.00 0.00 C ATOM 825 CG TYR A 57 -6.986 13.814 7.489 1.00 0.00 C ATOM 826 CD1 TYR A 57 -7.714 14.973 7.166 1.00 0.00 C ATOM 827 CD2 TYR A 57 -5.964 13.874 8.449 1.00 0.00 C ATOM 828 CE1 TYR A 57 -7.379 16.202 7.758 1.00 0.00 C ATOM 829 CE2 TYR A 57 -5.691 15.084 9.110 1.00 0.00 C ATOM 830 CZ TYR A 57 -6.375 16.255 8.739 1.00 0.00 C ATOM 831 OH TYR A 57 -6.046 17.443 9.321 1.00 0.00 O ATOM 0 H TYR A 57 -7.863 13.280 4.203 1.00 0.00 H new ATOM 0 HA TYR A 57 -5.300 12.795 5.616 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.222 12.436 6.429 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -6.896 11.691 7.302 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.531 14.918 6.462 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.387 12.990 8.680 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.892 17.104 7.460 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.957 15.114 9.902 1.00 0.00 H new ATOM 0 HH TYR A 57 -5.334 17.299 9.978 1.00 0.00 H new ATOM 841 N ARG A 58 -5.312 10.344 4.980 1.00 0.00 N ATOM 842 CA ARG A 58 -5.350 8.921 4.663 1.00 0.00 C ATOM 843 C ARG A 58 -5.997 8.256 5.878 1.00 0.00 C ATOM 844 O ARG A 58 -5.378 7.457 6.579 1.00 0.00 O ATOM 845 CB ARG A 58 -3.949 8.390 4.316 1.00 0.00 C ATOM 846 CG ARG A 58 -2.891 8.606 5.408 1.00 0.00 C ATOM 847 CD ARG A 58 -1.778 9.563 4.974 1.00 0.00 C ATOM 848 NE ARG A 58 -2.253 10.959 4.936 1.00 0.00 N ATOM 849 CZ ARG A 58 -2.107 11.833 3.929 1.00 0.00 C ATOM 850 NH1 ARG A 58 -1.323 11.567 2.884 1.00 0.00 N ATOM 851 NH2 ARG A 58 -2.766 12.994 3.924 1.00 0.00 N ATOM 0 H ARG A 58 -4.415 10.672 5.339 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.934 8.699 3.770 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.022 7.323 4.106 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -3.609 8.873 3.400 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -3.374 8.999 6.303 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -2.453 7.645 5.678 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -0.937 9.482 5.663 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -1.412 9.275 3.989 1.00 0.00 H new ATOM 0 HE ARG A 58 -2.745 11.296 5.764 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -0.818 10.682 2.838 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -1.229 12.248 2.131 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -3.392 13.228 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -2.643 13.647 3.150 1.00 0.00 H new ATOM 865 N ASN A 59 -7.250 8.662 6.127 1.00 0.00 N ATOM 866 CA ASN A 59 -8.044 8.402 7.314 1.00 0.00 C ATOM 867 C ASN A 59 -7.774 7.060 7.995 1.00 0.00 C ATOM 868 O ASN A 59 -7.403 7.039 9.167 1.00 0.00 O ATOM 869 CB ASN A 59 -9.531 8.653 7.024 1.00 0.00 C ATOM 870 CG ASN A 59 -10.182 7.602 6.126 1.00 0.00 C ATOM 871 OD1 ASN A 59 -9.531 6.978 5.283 1.00 0.00 O ATOM 872 ND2 ASN A 59 -11.476 7.368 6.318 1.00 0.00 N ATOM 0 H ASN A 59 -7.764 9.222 5.447 1.00 0.00 H new ATOM 0 HA ASN A 59 -7.716 9.119 8.066 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.072 8.692 7.969 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.638 9.631 6.555 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -11.954 6.659 5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.991 7.898 7.021 1.00 0.00 H new ATOM 879 N LYS A 60 -7.974 5.961 7.269 1.00 0.00 N ATOM 880 CA LYS A 60 -7.784 4.604 7.752 1.00 0.00 C ATOM 881 C LYS A 60 -7.337 3.700 6.612 1.00 0.00 C ATOM 882 O LYS A 60 -6.379 2.950 6.759 1.00 0.00 O ATOM 883 CB LYS A 60 -9.056 4.081 8.439 1.00 0.00 C ATOM 884 CG LYS A 60 -10.353 4.104 7.606 1.00 0.00 C ATOM 885 CD LYS A 60 -11.504 3.628 8.506 1.00 0.00 C ATOM 886 CE LYS A 60 -12.848 3.568 7.774 1.00 0.00 C ATOM 887 NZ LYS A 60 -13.329 4.905 7.392 1.00 0.00 N ATOM 0 H LYS A 60 -8.283 5.997 6.298 1.00 0.00 H new ATOM 0 HA LYS A 60 -6.996 4.604 8.505 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.874 3.054 8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.221 4.669 9.342 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.550 5.110 7.235 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.258 3.456 6.735 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.266 2.640 8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -11.591 4.299 9.361 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.747 2.951 6.881 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -13.588 3.086 8.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.249 5.085 7.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.644 5.623 7.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -13.435 4.954 6.359 1.00 0.00 H new ATOM 901 N ASP A 61 -8.039 3.778 5.479 1.00 0.00 N ATOM 902 CA ASP A 61 -7.769 2.987 4.289 1.00 0.00 C ATOM 903 C ASP A 61 -7.949 3.896 3.076 1.00 0.00 C ATOM 904 O ASP A 61 -8.892 3.750 2.303 1.00 0.00 O ATOM 905 CB ASP A 61 -8.677 1.754 4.269 1.00 0.00 C ATOM 906 CG ASP A 61 -8.486 0.919 3.005 1.00 0.00 C ATOM 907 OD1 ASP A 61 -7.312 0.713 2.628 1.00 0.00 O ATOM 908 OD2 ASP A 61 -9.521 0.496 2.445 1.00 0.00 O ATOM 0 H ASP A 61 -8.831 4.412 5.367 1.00 0.00 H new ATOM 0 HA ASP A 61 -6.748 2.606 4.277 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -8.470 1.138 5.144 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -9.718 2.070 4.340 1.00 0.00 H new ATOM 913 N ASP A 62 -7.029 4.854 2.965 1.00 0.00 N ATOM 914 CA ASP A 62 -6.891 5.846 1.910 1.00 0.00 C ATOM 915 C ASP A 62 -8.211 6.460 1.440 1.00 0.00 C ATOM 916 O ASP A 62 -8.367 6.721 0.251 1.00 0.00 O ATOM 917 CB ASP A 62 -6.112 5.223 0.739 1.00 0.00 C ATOM 918 CG ASP A 62 -5.511 6.281 -0.185 1.00 0.00 C ATOM 919 OD1 ASP A 62 -4.617 7.007 0.301 1.00 0.00 O ATOM 920 OD2 ASP A 62 -5.910 6.318 -1.368 1.00 0.00 O ATOM 0 H ASP A 62 -6.302 4.961 3.673 1.00 0.00 H new ATOM 0 HA ASP A 62 -6.338 6.686 2.331 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.315 4.591 1.131 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -6.777 4.578 0.165 1.00 0.00 H new ATOM 925 N LYS A 63 -9.150 6.751 2.348 1.00 0.00 N ATOM 926 CA LYS A 63 -10.310 7.534 1.953 1.00 0.00 C ATOM 927 C LYS A 63 -9.848 8.989 1.994 1.00 0.00 C ATOM 928 O LYS A 63 -9.913 9.626 3.044 1.00 0.00 O ATOM 929 CB LYS A 63 -11.532 7.260 2.847 1.00 0.00 C ATOM 930 CG LYS A 63 -11.804 5.768 3.105 1.00 0.00 C ATOM 931 CD LYS A 63 -11.989 5.039 1.764 1.00 0.00 C ATOM 932 CE LYS A 63 -12.522 3.614 1.927 1.00 0.00 C ATOM 933 NZ LYS A 63 -11.595 2.783 2.708 1.00 0.00 N ATOM 0 H LYS A 63 -9.127 6.465 3.327 1.00 0.00 H new ATOM 0 HA LYS A 63 -10.657 7.266 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.388 7.762 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.413 7.704 2.384 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.975 5.327 3.659 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -12.696 5.652 3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.676 5.609 1.139 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.034 5.006 1.240 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.493 3.641 2.421 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.676 3.166 0.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -11.674 1.793 2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.621 3.115 2.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.834 2.852 3.718 1.00 0.00 H new ATOM 947 N CYS A 64 -9.311 9.495 0.879 1.00 0.00 N ATOM 948 CA CYS A 64 -8.712 10.823 0.828 1.00 0.00 C ATOM 949 C CYS A 64 -9.801 11.892 0.853 1.00 0.00 C ATOM 950 O CYS A 64 -10.095 12.526 -0.159 1.00 0.00 O ATOM 951 CB CYS A 64 -7.801 11.000 -0.393 1.00 0.00 C ATOM 952 SG CYS A 64 -6.407 9.860 -0.565 1.00 0.00 S ATOM 0 H CYS A 64 -9.282 8.993 -0.009 1.00 0.00 H new ATOM 0 HA CYS A 64 -8.083 10.936 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -8.417 10.916 -1.288 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -7.405 12.015 -0.373 1.00 0.00 H new ATOM 957 N VAL A 65 -10.379 12.099 2.032 1.00 0.00 N ATOM 958 CA VAL A 65 -11.318 13.158 2.363 1.00 0.00 C ATOM 959 C VAL A 65 -10.730 13.954 3.531 1.00 0.00 C ATOM 960 O VAL A 65 -9.724 13.550 4.118 1.00 0.00 O ATOM 961 CB VAL A 65 -12.712 12.572 2.654 1.00 0.00 C ATOM 962 CG1 VAL A 65 -13.471 12.356 1.340 1.00 0.00 C ATOM 963 CG2 VAL A 65 -12.654 11.234 3.402 1.00 0.00 C ATOM 0 H VAL A 65 -10.190 11.492 2.830 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.462 13.840 1.525 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.223 13.294 3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.456 11.941 1.553 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -13.582 13.309 0.823 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.915 11.664 0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -13.667 10.871 3.578 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -12.107 10.506 2.803 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -12.147 11.373 4.357 1.00 0.00 H new ATOM 973 N SER A 66 -11.306 15.124 3.823 1.00 0.00 N ATOM 974 CA SER A 66 -10.775 16.007 4.852 1.00 0.00 C ATOM 975 C SER A 66 -11.255 15.594 6.247 1.00 0.00 C ATOM 976 O SER A 66 -12.002 14.627 6.415 1.00 0.00 O ATOM 977 CB SER A 66 -11.095 17.472 4.525 1.00 0.00 C ATOM 978 OG SER A 66 -10.331 18.317 5.367 1.00 0.00 O ATOM 0 H SER A 66 -12.142 15.477 3.357 1.00 0.00 H new ATOM 0 HA SER A 66 -9.689 15.911 4.863 1.00 0.00 H new ATOM 0 HB2 SER A 66 -10.869 17.681 3.479 1.00 0.00 H new ATOM 0 HB3 SER A 66 -12.159 17.664 4.666 1.00 0.00 H new ATOM 0 HG SER A 66 -9.379 18.212 5.159 1.00 0.00 H new ATOM 984 N ALA A 67 -10.839 16.372 7.252 1.00 0.00 N ATOM 985 CA ALA A 67 -11.123 16.123 8.662 1.00 0.00 C ATOM 986 C ALA A 67 -12.630 16.035 8.929 1.00 0.00 C ATOM 987 O ALA A 67 -13.064 15.417 9.898 1.00 0.00 O ATOM 988 CB ALA A 67 -10.476 17.192 9.542 1.00 0.00 C ATOM 0 H ALA A 67 -10.282 17.213 7.099 1.00 0.00 H new ATOM 0 HA ALA A 67 -10.689 15.157 8.919 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -10.701 16.987 10.589 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -9.396 17.181 9.394 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -10.869 18.172 9.272 1.00 0.00 H new ATOM 994 N GLU A 68 -13.421 16.643 8.045 1.00 0.00 N ATOM 995 CA GLU A 68 -14.864 16.506 7.991 1.00 0.00 C ATOM 996 C GLU A 68 -15.247 15.026 8.117 1.00 0.00 C ATOM 997 O GLU A 68 -15.973 14.640 9.032 1.00 0.00 O ATOM 998 CB GLU A 68 -15.369 17.091 6.660 1.00 0.00 C ATOM 999 CG GLU A 68 -14.858 18.517 6.398 1.00 0.00 C ATOM 1000 CD GLU A 68 -15.406 19.050 5.080 1.00 0.00 C ATOM 1001 OE1 GLU A 68 -14.814 18.685 4.041 1.00 0.00 O ATOM 1002 OE2 GLU A 68 -16.407 19.795 5.135 1.00 0.00 O ATOM 0 H GLU A 68 -13.055 17.265 7.324 1.00 0.00 H new ATOM 0 HA GLU A 68 -15.326 17.049 8.816 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -15.055 16.443 5.842 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -16.459 17.096 6.662 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -15.159 19.173 7.215 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -13.768 18.520 6.372 1.00 0.00 H new ATOM 1009 N ASP A 69 -14.721 14.191 7.212 1.00 0.00 N ATOM 1010 CA ASP A 69 -14.987 12.760 7.236 1.00 0.00 C ATOM 1011 C ASP A 69 -14.487 12.180 8.544 1.00 0.00 C ATOM 1012 O ASP A 69 -15.216 11.477 9.231 1.00 0.00 O ATOM 1013 CB ASP A 69 -14.285 12.045 6.079 1.00 0.00 C ATOM 1014 CG ASP A 69 -14.434 10.529 6.219 1.00 0.00 C ATOM 1015 OD1 ASP A 69 -15.538 10.035 5.902 1.00 0.00 O ATOM 1016 OD2 ASP A 69 -13.447 9.894 6.651 1.00 0.00 O ATOM 0 H ASP A 69 -14.107 14.490 6.454 1.00 0.00 H new ATOM 0 HA ASP A 69 -16.062 12.613 7.136 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -14.710 12.372 5.130 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -13.229 12.313 6.065 1.00 0.00 H new ATOM 1021 N CYS A 70 -13.225 12.470 8.858 1.00 0.00 N ATOM 1022 CA CYS A 70 -12.553 11.933 10.029 1.00 0.00 C ATOM 1023 C CYS A 70 -13.417 12.060 11.286 1.00 0.00 C ATOM 1024 O CYS A 70 -13.610 11.091 12.014 1.00 0.00 O ATOM 1025 CB CYS A 70 -11.231 12.672 10.224 1.00 0.00 C ATOM 1026 SG CYS A 70 -10.406 12.254 11.755 1.00 0.00 S ATOM 0 H CYS A 70 -12.640 13.090 8.299 1.00 0.00 H new ATOM 0 HA CYS A 70 -12.370 10.871 9.867 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -10.569 12.444 9.389 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -11.416 13.746 10.201 1.00 0.00 H new ATOM 1031 N GLU A 71 -13.944 13.264 11.520 1.00 0.00 N ATOM 1032 CA GLU A 71 -14.787 13.555 12.663 1.00 0.00 C ATOM 1033 C GLU A 71 -16.167 12.906 12.507 1.00 0.00 C ATOM 1034 O GLU A 71 -16.635 12.227 13.418 1.00 0.00 O ATOM 1035 CB GLU A 71 -14.877 15.077 12.838 1.00 0.00 C ATOM 1036 CG GLU A 71 -15.592 15.456 14.140 1.00 0.00 C ATOM 1037 CD GLU A 71 -15.531 16.961 14.377 1.00 0.00 C ATOM 1038 OE1 GLU A 71 -16.443 17.653 13.878 1.00 0.00 O ATOM 1039 OE2 GLU A 71 -14.563 17.390 15.043 1.00 0.00 O ATOM 0 H GLU A 71 -13.791 14.067 10.910 1.00 0.00 H new ATOM 0 HA GLU A 71 -14.348 13.128 13.565 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -13.874 15.504 12.836 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -15.409 15.510 11.991 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -16.632 15.133 14.096 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -15.131 14.933 14.978 1.00 0.00 H new ATOM 1046 N LEU A 72 -16.842 13.145 11.378 1.00 0.00 N ATOM 1047 CA LEU A 72 -18.226 12.710 11.201 1.00 0.00 C ATOM 1048 C LEU A 72 -18.357 11.185 11.207 1.00 0.00 C ATOM 1049 O LEU A 72 -19.355 10.654 11.691 1.00 0.00 O ATOM 1050 CB LEU A 72 -18.808 13.298 9.907 1.00 0.00 C ATOM 1051 CG LEU A 72 -18.987 14.827 9.950 1.00 0.00 C ATOM 1052 CD1 LEU A 72 -19.279 15.340 8.535 1.00 0.00 C ATOM 1053 CD2 LEU A 72 -20.134 15.246 10.880 1.00 0.00 C ATOM 0 H LEU A 72 -16.450 13.637 10.575 1.00 0.00 H new ATOM 0 HA LEU A 72 -18.797 13.084 12.051 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -18.153 13.041 9.074 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -19.774 12.833 9.709 1.00 0.00 H new ATOM 0 HG LEU A 72 -18.065 15.260 10.337 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -19.407 16.422 8.559 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -18.447 15.088 7.878 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -20.191 14.875 8.161 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -20.224 16.332 10.880 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -21.067 14.804 10.529 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -19.927 14.899 11.892 1.00 0.00 H new ATOM 1065 N ASP A 73 -17.367 10.471 10.665 1.00 0.00 N ATOM 1066 CA ASP A 73 -17.379 9.022 10.496 1.00 0.00 C ATOM 1067 C ASP A 73 -17.090 8.305 11.824 1.00 0.00 C ATOM 1068 O ASP A 73 -16.180 7.484 11.935 1.00 0.00 O ATOM 1069 CB ASP A 73 -16.377 8.661 9.391 1.00 0.00 C ATOM 1070 CG ASP A 73 -16.342 7.172 9.081 1.00 0.00 C ATOM 1071 OD1 ASP A 73 -17.438 6.579 8.978 1.00 0.00 O ATOM 1072 OD2 ASP A 73 -15.211 6.658 8.932 1.00 0.00 O ATOM 0 H ASP A 73 -16.509 10.903 10.322 1.00 0.00 H new ATOM 0 HA ASP A 73 -18.369 8.682 10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -16.632 9.209 8.484 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -15.381 8.987 9.691 1.00 0.00 H new