USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 440 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 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0492) USER MOD Single : A 11 SER OG : rot -29:sc= 0.00623 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0522 X(o=-0.052,f=-0.023) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -140:sc= 0.0136 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.166 USER MOD Single : A 46 SER OG : rot -35:sc= -0.386 USER MOD Single : A 50 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0366) USER MOD Single : A 55 ASN : amide:sc= -0.0413 K(o=-0.041,f=-6.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.379 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.23! C(o=-3.2!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.528 8.374 9.903 1.00 0.00 N ATOM 2 CA LEU A 1 -3.992 7.521 8.823 1.00 0.00 C ATOM 3 C LEU A 1 -2.814 7.175 7.910 1.00 0.00 C ATOM 4 O LEU A 1 -2.570 7.861 6.918 1.00 0.00 O ATOM 5 CB LEU A 1 -5.166 8.174 8.091 1.00 0.00 C ATOM 6 CG LEU A 1 -6.554 7.621 8.421 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.712 6.191 7.900 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.841 7.719 9.920 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.327 8.611 10.526 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.798 7.875 10.451 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.126 9.248 9.507 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.376 6.581 9.219 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.159 9.241 8.314 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.002 8.072 7.018 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.296 8.234 7.910 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.707 5.821 8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.580 6.181 6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -5.961 5.550 8.363 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.834 7.319 10.127 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.096 7.145 10.471 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.798 8.763 10.231 1.00 0.00 H new ATOM 20 N LYS A 2 -2.115 6.111 8.277 1.00 0.00 N ATOM 21 CA LYS A 2 -0.968 5.666 7.503 1.00 0.00 C ATOM 22 C LYS A 2 -1.348 4.412 6.713 1.00 0.00 C ATOM 23 O LYS A 2 -1.808 3.427 7.288 1.00 0.00 O ATOM 24 CB LYS A 2 0.249 5.476 8.410 1.00 0.00 C ATOM 25 CG LYS A 2 0.422 6.670 9.352 1.00 0.00 C ATOM 26 CD LYS A 2 0.048 6.294 10.787 1.00 0.00 C ATOM 27 CE LYS A 2 0.132 7.511 11.712 1.00 0.00 C ATOM 28 NZ LYS A 2 -0.290 7.149 13.083 1.00 0.00 N ATOM 0 H LYS A 2 -2.321 5.544 9.100 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.680 6.426 6.777 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.134 4.562 8.993 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.145 5.355 7.802 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.455 7.016 9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.202 7.498 9.015 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -0.962 5.886 10.808 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.716 5.512 11.148 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.153 7.893 11.728 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -0.502 8.311 11.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.227 7.985 13.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -1.271 6.806 13.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.332 6.401 13.451 1.00 0.00 H new ATOM 42 N CYS A 3 -1.140 4.489 5.407 1.00 0.00 N ATOM 43 CA CYS A 3 -1.454 3.372 4.532 1.00 0.00 C ATOM 44 C CYS A 3 -0.151 2.646 4.192 1.00 0.00 C ATOM 45 O CYS A 3 0.880 3.282 3.976 1.00 0.00 O ATOM 46 CB CYS A 3 -2.197 3.830 3.275 1.00 0.00 C ATOM 47 SG CYS A 3 -3.836 4.583 3.584 1.00 0.00 S ATOM 0 H CYS A 3 -0.758 5.308 4.933 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.128 2.685 5.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.575 4.552 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.325 2.973 2.613 1.00 0.00 H new ATOM 52 N LYS A 4 -0.239 1.325 4.156 1.00 0.00 N ATOM 53 CA LYS A 4 0.921 0.505 3.847 1.00 0.00 C ATOM 54 C LYS A 4 0.749 -0.109 2.456 1.00 0.00 C ATOM 55 O LYS A 4 -0.348 -0.096 1.899 1.00 0.00 O ATOM 56 CB LYS A 4 1.158 -0.527 4.950 1.00 0.00 C ATOM 57 CG LYS A 4 1.964 0.076 6.102 1.00 0.00 C ATOM 58 CD LYS A 4 2.467 -1.015 7.050 1.00 0.00 C ATOM 59 CE LYS A 4 3.739 -1.670 6.507 1.00 0.00 C ATOM 60 NZ LYS A 4 4.253 -2.675 7.463 1.00 0.00 N ATOM 0 H LYS A 4 -1.096 0.801 4.336 1.00 0.00 H new ATOM 0 HA LYS A 4 1.823 1.117 3.817 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.201 -0.892 5.323 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.689 -1.386 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.811 0.636 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.344 0.784 6.653 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.666 -0.585 8.032 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.693 -1.771 7.184 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.530 -2.145 5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.498 -0.909 6.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.116 -3.110 7.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.472 -2.213 8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.533 -3.410 7.614 1.00 0.00 H new ATOM 74 N LYS A 5 1.849 -0.633 1.935 1.00 0.00 N ATOM 75 CA LYS A 5 1.834 -1.251 0.621 1.00 0.00 C ATOM 76 C LYS A 5 2.292 -2.706 0.741 1.00 0.00 C ATOM 77 O LYS A 5 2.446 -3.223 1.846 1.00 0.00 O ATOM 78 CB LYS A 5 2.659 -0.426 -0.369 1.00 0.00 C ATOM 79 CG LYS A 5 2.170 1.023 -0.417 1.00 0.00 C ATOM 80 CD LYS A 5 2.634 1.716 -1.700 1.00 0.00 C ATOM 81 CE LYS A 5 1.907 3.047 -1.898 1.00 0.00 C ATOM 82 NZ LYS A 5 2.230 3.983 -0.797 1.00 0.00 N ATOM 0 H LYS A 5 2.757 -0.642 2.400 1.00 0.00 H new ATOM 0 HA LYS A 5 0.821 -1.267 0.220 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.710 -0.449 -0.080 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.591 -0.869 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.082 1.045 -0.361 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.545 1.566 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.709 1.888 -1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.450 1.066 -2.556 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.195 3.487 -2.853 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.831 2.878 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.840 4.922 -1.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.815 3.632 0.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 3.262 4.053 -0.692 1.00 0.00 H new ATOM 184 N SER A 11 5.929 2.072 3.005 1.00 0.00 N ATOM 185 CA SER A 11 4.866 2.714 3.759 1.00 0.00 C ATOM 186 C SER A 11 4.831 4.211 3.444 1.00 0.00 C ATOM 187 O SER A 11 5.874 4.830 3.239 1.00 0.00 O ATOM 188 CB SER A 11 5.046 2.492 5.262 1.00 0.00 C ATOM 189 OG SER A 11 6.227 3.118 5.757 1.00 0.00 O ATOM 0 HA SER A 11 3.918 2.265 3.464 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.178 2.884 5.793 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.089 1.422 5.468 1.00 0.00 H new ATOM 0 HG SER A 11 6.900 3.155 5.046 1.00 0.00 H new ATOM 195 N LYS A 12 3.620 4.749 3.415 1.00 0.00 N ATOM 196 CA LYS A 12 3.436 6.161 3.128 1.00 0.00 C ATOM 197 C LYS A 12 2.189 6.667 3.857 1.00 0.00 C ATOM 198 O LYS A 12 1.168 5.981 3.897 1.00 0.00 O ATOM 199 CB LYS A 12 3.404 6.401 1.617 1.00 0.00 C ATOM 200 CG LYS A 12 3.430 7.898 1.300 1.00 0.00 C ATOM 201 CD LYS A 12 4.859 8.443 1.343 1.00 0.00 C ATOM 202 CE LYS A 12 5.530 8.332 -0.027 1.00 0.00 C ATOM 203 NZ LYS A 12 6.943 8.766 0.051 1.00 0.00 N ATOM 0 H LYS A 12 2.757 4.232 3.586 1.00 0.00 H new ATOM 0 HA LYS A 12 4.281 6.739 3.502 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.258 5.911 1.149 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.507 5.951 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.000 8.072 0.314 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.810 8.436 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.845 9.485 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.440 7.892 2.082 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.479 7.302 -0.381 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.994 8.945 -0.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.384 8.684 -0.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.985 9.755 0.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.454 8.164 0.727 1.00 0.00 H new ATOM 217 N THR A 13 2.313 7.861 4.416 1.00 0.00 N ATOM 218 CA THR A 13 1.210 8.466 5.142 1.00 0.00 C ATOM 219 C THR A 13 0.244 9.150 4.172 1.00 0.00 C ATOM 220 O THR A 13 0.671 9.856 3.260 1.00 0.00 O ATOM 221 CB THR A 13 1.796 9.418 6.187 1.00 0.00 C ATOM 222 OG1 THR A 13 2.625 8.583 6.991 1.00 0.00 O ATOM 223 CG2 THR A 13 0.738 9.942 7.161 1.00 0.00 C ATOM 0 H THR A 13 3.161 8.426 4.381 1.00 0.00 H new ATOM 0 HA THR A 13 0.620 7.712 5.663 1.00 0.00 H new ATOM 0 HB THR A 13 2.274 10.259 5.684 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.046 9.120 7.694 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.207 10.613 7.881 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.030 10.483 6.608 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.283 9.104 7.689 1.00 0.00 H new ATOM 231 N CYS A 14 -1.040 8.915 4.401 1.00 0.00 N ATOM 232 CA CYS A 14 -2.069 9.499 3.559 1.00 0.00 C ATOM 233 C CYS A 14 -1.947 11.022 3.637 1.00 0.00 C ATOM 234 O CYS A 14 -2.223 11.618 4.676 1.00 0.00 O ATOM 235 CB CYS A 14 -3.466 9.018 3.956 1.00 0.00 C ATOM 236 SG CYS A 14 -3.918 7.363 3.319 1.00 0.00 S ATOM 0 H CYS A 14 -1.391 8.328 5.158 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.924 9.176 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.535 9.004 5.044 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.199 9.742 3.599 1.00 0.00 H new ATOM 241 N PRO A 15 -1.522 11.624 2.493 1.00 0.00 N ATOM 242 CA PRO A 15 -1.360 13.066 2.422 1.00 0.00 C ATOM 243 C PRO A 15 -2.717 13.767 2.328 1.00 0.00 C ATOM 244 O PRO A 15 -3.740 13.118 2.116 1.00 0.00 O ATOM 245 CB PRO A 15 -0.482 13.304 1.204 1.00 0.00 C ATOM 246 CG PRO A 15 -0.569 12.034 0.374 1.00 0.00 C ATOM 247 CD PRO A 15 -1.186 10.950 1.243 1.00 0.00 C ATOM 0 HA PRO A 15 -0.897 13.482 3.317 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.828 14.167 0.635 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.547 13.509 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.175 12.201 -0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.421 11.732 0.033 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.072 10.522 0.773 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.487 10.131 1.410 1.00 0.00 H new ATOM 255 N ALA A 16 -2.681 15.081 2.489 1.00 0.00 N ATOM 256 CA ALA A 16 -3.895 15.877 2.424 1.00 0.00 C ATOM 257 C ALA A 16 -4.711 15.454 1.201 1.00 0.00 C ATOM 258 O ALA A 16 -4.183 15.380 0.093 1.00 0.00 O ATOM 259 CB ALA A 16 -3.532 17.362 2.398 1.00 0.00 C ATOM 0 H ALA A 16 -1.830 15.615 2.664 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.512 15.709 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.443 17.958 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.979 17.617 3.302 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.915 17.570 1.524 1.00 0.00 H new ATOM 265 N GLY A 17 -5.987 15.189 1.443 1.00 0.00 N ATOM 266 CA GLY A 17 -6.881 14.777 0.375 1.00 0.00 C ATOM 267 C GLY A 17 -7.403 13.359 0.614 1.00 0.00 C ATOM 268 O GLY A 17 -8.590 13.092 0.433 1.00 0.00 O ATOM 0 H GLY A 17 -6.422 15.252 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.719 15.471 0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.357 14.819 -0.580 1.00 0.00 H new ATOM 272 N LYS A 18 -6.491 12.487 1.017 1.00 0.00 N ATOM 273 CA LYS A 18 -6.844 11.102 1.282 1.00 0.00 C ATOM 274 C LYS A 18 -6.811 10.853 2.792 1.00 0.00 C ATOM 275 O LYS A 18 -5.925 11.347 3.487 1.00 0.00 O ATOM 276 CB LYS A 18 -5.946 10.157 0.483 1.00 0.00 C ATOM 277 CG LYS A 18 -5.980 10.498 -1.009 1.00 0.00 C ATOM 278 CD LYS A 18 -4.724 11.266 -1.424 1.00 0.00 C ATOM 279 CE LYS A 18 -4.782 11.653 -2.903 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.566 12.403 -3.291 1.00 0.00 N ATOM 0 H LYS A 18 -5.508 12.712 1.167 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.860 10.897 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.922 10.224 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.272 9.128 0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.060 9.581 -1.594 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.865 11.095 -1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.624 12.163 -0.813 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.841 10.654 -1.239 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.875 10.757 -3.516 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.667 12.261 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.622 12.658 -4.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.494 13.268 -2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.727 11.811 -3.130 1.00 0.00 H new ATOM 294 N ASN A 19 -7.787 10.085 3.254 1.00 0.00 N ATOM 295 CA ASN A 19 -7.881 9.764 4.668 1.00 0.00 C ATOM 296 C ASN A 19 -8.387 8.329 4.828 1.00 0.00 C ATOM 297 O ASN A 19 -8.848 7.946 5.902 1.00 0.00 O ATOM 298 CB ASN A 19 -8.864 10.695 5.381 1.00 0.00 C ATOM 299 CG ASN A 19 -8.271 12.096 5.546 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.620 12.410 6.528 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.532 12.917 4.533 1.00 0.00 N ATOM 0 H ASN A 19 -8.520 9.676 2.674 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.890 9.882 5.107 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.792 10.754 4.813 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.115 10.285 6.359 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.180 13.874 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.084 12.589 3.740 1.00 0.00 H new ATOM 308 N LEU A 20 -8.285 7.575 3.743 1.00 0.00 N ATOM 309 CA LEU A 20 -8.728 6.191 3.750 1.00 0.00 C ATOM 310 C LEU A 20 -7.684 5.324 3.043 1.00 0.00 C ATOM 311 O LEU A 20 -6.885 5.827 2.255 1.00 0.00 O ATOM 312 CB LEU A 20 -10.131 6.074 3.153 1.00 0.00 C ATOM 313 CG LEU A 20 -11.244 6.803 3.909 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.459 7.033 3.008 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.616 6.057 5.192 1.00 0.00 C ATOM 0 H LEU A 20 -7.902 7.896 2.854 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.811 5.822 4.772 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.103 6.454 2.132 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.392 5.017 3.092 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.870 7.784 4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.235 7.553 3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.166 7.637 2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.842 6.073 2.662 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.409 6.597 5.710 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.963 5.054 4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.742 5.988 5.839 1.00 0.00 H new ATOM 327 N CYS A 21 -7.727 4.035 3.349 1.00 0.00 N ATOM 328 CA CYS A 21 -6.795 3.093 2.753 1.00 0.00 C ATOM 329 C CYS A 21 -7.585 2.145 1.848 1.00 0.00 C ATOM 330 O CYS A 21 -8.525 1.491 2.297 1.00 0.00 O ATOM 331 CB CYS A 21 -5.998 2.336 3.816 1.00 0.00 C ATOM 332 SG CYS A 21 -4.879 3.376 4.822 1.00 0.00 S ATOM 0 H CYS A 21 -8.393 3.621 4.002 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.058 3.633 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.697 1.830 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.408 1.562 3.325 1.00 0.00 H new ATOM 337 N TYR A 22 -7.173 2.100 0.589 1.00 0.00 N ATOM 338 CA TYR A 22 -7.830 1.242 -0.383 1.00 0.00 C ATOM 339 C TYR A 22 -7.033 -0.045 -0.605 1.00 0.00 C ATOM 340 O TYR A 22 -5.804 -0.019 -0.646 1.00 0.00 O ATOM 341 CB TYR A 22 -7.868 2.037 -1.689 1.00 0.00 C ATOM 342 CG TYR A 22 -6.649 1.817 -2.587 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.480 0.612 -3.238 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.718 2.823 -2.746 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.333 0.404 -4.083 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.571 2.616 -3.592 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.435 1.416 -4.218 1.00 0.00 C ATOM 348 OH TYR A 22 -3.351 1.220 -5.016 1.00 0.00 O ATOM 0 H TYR A 22 -6.393 2.644 0.220 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.824 0.960 -0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.767 1.765 -2.242 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.947 3.098 -1.454 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.209 -0.175 -3.114 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.849 3.766 -2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.189 -0.534 -4.598 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.836 3.396 -3.726 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.796 2.028 -5.019 1.00 0.00 H new ATOM 358 N LYS A 23 -7.766 -1.140 -0.744 1.00 0.00 N ATOM 359 CA LYS A 23 -7.143 -2.434 -0.962 1.00 0.00 C ATOM 360 C LYS A 23 -7.945 -3.212 -2.007 1.00 0.00 C ATOM 361 O LYS A 23 -9.102 -3.558 -1.776 1.00 0.00 O ATOM 362 CB LYS A 23 -6.977 -3.179 0.364 1.00 0.00 C ATOM 363 CG LYS A 23 -7.292 -4.667 0.201 1.00 0.00 C ATOM 364 CD LYS A 23 -6.878 -5.455 1.445 1.00 0.00 C ATOM 365 CE LYS A 23 -7.416 -6.887 1.391 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.834 -6.925 1.813 1.00 0.00 N ATOM 0 H LYS A 23 -8.785 -1.157 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.136 -2.309 -1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.957 -3.058 0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.637 -2.744 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.359 -4.799 0.021 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.771 -5.059 -0.672 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.791 -5.474 1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.253 -4.955 2.338 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.321 -7.279 0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.820 -7.530 2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.999 -7.767 2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.056 -6.070 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.445 -6.964 0.973 1.00 0.00 H new ATOM 380 N MET A 24 -7.297 -3.464 -3.136 1.00 0.00 N ATOM 381 CA MET A 24 -7.935 -4.195 -4.217 1.00 0.00 C ATOM 382 C MET A 24 -7.453 -5.646 -4.258 1.00 0.00 C ATOM 383 O MET A 24 -6.251 -5.906 -4.221 1.00 0.00 O ATOM 384 CB MET A 24 -7.619 -3.513 -5.550 1.00 0.00 C ATOM 385 CG MET A 24 -8.288 -4.247 -6.714 1.00 0.00 C ATOM 386 SD MET A 24 -7.052 -5.040 -7.728 1.00 0.00 S ATOM 387 CE MET A 24 -6.586 -3.672 -8.776 1.00 0.00 C ATOM 0 H MET A 24 -6.337 -3.175 -3.325 1.00 0.00 H new ATOM 0 HA MET A 24 -9.011 -4.195 -4.045 1.00 0.00 H new ATOM 0 HB2 MET A 24 -7.961 -2.478 -5.523 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.540 -3.488 -5.703 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.988 -4.990 -6.332 1.00 0.00 H new ATOM 0 HG3 MET A 24 -8.866 -3.544 -7.314 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.816 -3.996 -9.476 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.458 -3.325 -9.331 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.199 -2.859 -8.162 1.00 0.00 H new ATOM 397 N PHE A 25 -8.415 -6.554 -4.335 1.00 0.00 N ATOM 398 CA PHE A 25 -8.104 -7.972 -4.382 1.00 0.00 C ATOM 399 C PHE A 25 -9.142 -8.735 -5.207 1.00 0.00 C ATOM 400 O PHE A 25 -10.155 -8.168 -5.614 1.00 0.00 O ATOM 401 CB PHE A 25 -8.138 -8.485 -2.941 1.00 0.00 C ATOM 402 CG PHE A 25 -9.496 -8.322 -2.254 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.866 -7.111 -1.759 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.332 -9.388 -2.140 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.126 -6.960 -1.122 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.592 -9.237 -1.503 1.00 0.00 C ATOM 407 CZ PHE A 25 -11.962 -8.026 -1.007 1.00 0.00 C ATOM 0 H PHE A 25 -9.411 -6.335 -4.366 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.129 -8.124 -4.845 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.864 -9.540 -2.935 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.383 -7.956 -2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.202 -6.264 -1.850 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.038 -10.350 -2.534 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.420 -5.998 -0.729 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.256 -10.084 -1.412 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.920 -7.911 -0.522 1.00 0.00 H new ATOM 417 N MET A 26 -8.854 -10.009 -5.430 1.00 0.00 N ATOM 418 CA MET A 26 -9.750 -10.855 -6.199 1.00 0.00 C ATOM 419 C MET A 26 -10.774 -11.540 -5.290 1.00 0.00 C ATOM 420 O MET A 26 -10.409 -12.137 -4.279 1.00 0.00 O ATOM 421 CB MET A 26 -8.938 -11.917 -6.943 1.00 0.00 C ATOM 422 CG MET A 26 -8.512 -11.413 -8.324 1.00 0.00 C ATOM 423 SD MET A 26 -6.816 -10.857 -8.274 1.00 0.00 S ATOM 424 CE MET A 26 -5.972 -12.422 -8.430 1.00 0.00 C ATOM 0 H MET A 26 -8.013 -10.476 -5.091 1.00 0.00 H new ATOM 0 HA MET A 26 -10.286 -10.229 -6.912 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.056 -12.180 -6.360 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.532 -12.825 -7.050 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.621 -12.209 -9.060 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.162 -10.597 -8.639 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.895 -12.257 -8.417 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.250 -13.070 -7.599 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.255 -12.896 -9.370 1.00 0.00 H new ATOM 434 N VAL A 27 -12.034 -11.430 -5.684 1.00 0.00 N ATOM 435 CA VAL A 27 -13.112 -12.031 -4.918 1.00 0.00 C ATOM 436 C VAL A 27 -12.983 -13.554 -4.972 1.00 0.00 C ATOM 437 O VAL A 27 -13.749 -14.222 -5.666 1.00 0.00 O ATOM 438 CB VAL A 27 -14.463 -11.527 -5.430 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.732 -12.029 -6.850 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.594 -11.929 -4.482 1.00 0.00 C ATOM 0 H VAL A 27 -12.332 -10.934 -6.524 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.046 -11.736 -3.871 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.425 -10.438 -5.461 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.698 -11.657 -7.191 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.949 -11.669 -7.517 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.741 -13.119 -6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.543 -11.558 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.634 -13.015 -4.403 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.412 -11.500 -3.496 1.00 0.00 H new ATOM 450 N ALA A 28 -12.009 -14.060 -4.230 1.00 0.00 N ATOM 451 CA ALA A 28 -11.770 -15.493 -4.185 1.00 0.00 C ATOM 452 C ALA A 28 -10.767 -15.803 -3.071 1.00 0.00 C ATOM 453 O ALA A 28 -10.932 -16.774 -2.335 1.00 0.00 O ATOM 454 CB ALA A 28 -11.287 -15.974 -5.555 1.00 0.00 C ATOM 0 H ALA A 28 -11.376 -13.504 -3.655 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.692 -16.029 -3.958 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.108 -17.049 -5.521 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.047 -15.756 -6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.362 -15.460 -5.816 1.00 0.00 H new ATOM 460 N ALA A 29 -9.748 -14.960 -2.984 1.00 0.00 N ATOM 461 CA ALA A 29 -8.719 -15.132 -1.973 1.00 0.00 C ATOM 462 C ALA A 29 -8.656 -13.879 -1.098 1.00 0.00 C ATOM 463 O ALA A 29 -7.784 -13.031 -1.283 1.00 0.00 O ATOM 464 CB ALA A 29 -7.382 -15.436 -2.653 1.00 0.00 C ATOM 0 H ALA A 29 -9.613 -14.156 -3.597 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.955 -15.976 -1.324 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.609 -15.565 -1.895 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.472 -16.350 -3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.111 -14.609 -3.310 1.00 0.00 H new ATOM 470 N PRO A 30 -9.616 -13.800 -0.138 1.00 0.00 N ATOM 471 CA PRO A 30 -9.677 -12.665 0.767 1.00 0.00 C ATOM 472 C PRO A 30 -8.576 -12.747 1.827 1.00 0.00 C ATOM 473 O PRO A 30 -8.858 -12.721 3.024 1.00 0.00 O ATOM 474 CB PRO A 30 -11.076 -12.710 1.360 1.00 0.00 C ATOM 475 CG PRO A 30 -11.584 -14.122 1.123 1.00 0.00 C ATOM 476 CD PRO A 30 -10.664 -14.785 0.111 1.00 0.00 C ATOM 0 HA PRO A 30 -9.502 -11.715 0.262 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.057 -12.475 2.424 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.726 -11.976 0.884 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.594 -14.686 2.056 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.609 -14.102 0.752 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.249 -15.714 0.502 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.198 -15.035 -0.806 1.00 0.00 H new ATOM 484 N HIS A 31 -7.345 -12.846 1.348 1.00 0.00 N ATOM 485 CA HIS A 31 -6.200 -12.933 2.238 1.00 0.00 C ATOM 486 C HIS A 31 -4.983 -12.287 1.574 1.00 0.00 C ATOM 487 O HIS A 31 -4.270 -11.505 2.202 1.00 0.00 O ATOM 488 CB HIS A 31 -5.947 -14.382 2.658 1.00 0.00 C ATOM 489 CG HIS A 31 -4.705 -14.571 3.496 1.00 0.00 C ATOM 490 ND1 HIS A 31 -3.727 -15.501 3.188 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.292 -13.940 4.632 1.00 0.00 C ATOM 492 CE1 HIS A 31 -2.774 -15.425 4.105 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.126 -14.457 4.999 1.00 0.00 N ATOM 0 H HIS A 31 -7.115 -12.868 0.354 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.405 -12.381 3.155 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.809 -14.743 3.219 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.867 -15.000 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.824 -13.153 5.146 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.876 -16.024 4.139 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.583 -14.177 5.815 1.00 0.00 H new ATOM 501 N VAL A 32 -4.782 -12.637 0.312 1.00 0.00 N ATOM 502 CA VAL A 32 -3.663 -12.101 -0.444 1.00 0.00 C ATOM 503 C VAL A 32 -4.172 -11.026 -1.407 1.00 0.00 C ATOM 504 O VAL A 32 -4.802 -11.339 -2.416 1.00 0.00 O ATOM 505 CB VAL A 32 -2.920 -13.234 -1.153 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.739 -12.694 -1.962 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.459 -14.297 -0.154 1.00 0.00 C ATOM 0 H VAL A 32 -5.375 -13.285 -0.206 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.944 -11.626 0.223 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.614 -13.706 -1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.228 -13.520 -2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.103 -11.992 -2.712 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.044 -12.184 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.934 -15.091 -0.684 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.789 -13.844 0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.326 -14.715 0.359 1.00 0.00 H new ATOM 517 N PRO A 33 -3.873 -9.747 -1.051 1.00 0.00 N ATOM 518 CA PRO A 33 -4.294 -8.624 -1.872 1.00 0.00 C ATOM 519 C PRO A 33 -3.432 -8.512 -3.131 1.00 0.00 C ATOM 520 O PRO A 33 -2.542 -9.332 -3.353 1.00 0.00 O ATOM 521 CB PRO A 33 -4.181 -7.410 -0.964 1.00 0.00 C ATOM 522 CG PRO A 33 -3.265 -7.826 0.176 1.00 0.00 C ATOM 523 CD PRO A 33 -3.130 -9.339 0.137 1.00 0.00 C ATOM 0 HA PRO A 33 -5.313 -8.733 -2.245 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.771 -6.556 -1.503 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.160 -7.110 -0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.288 -7.353 0.073 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.676 -7.504 1.133 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.085 -9.642 0.074 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.540 -9.796 1.037 1.00 0.00 H new ATOM 531 N VAL A 34 -3.726 -7.491 -3.921 1.00 0.00 N ATOM 532 CA VAL A 34 -2.989 -7.261 -5.152 1.00 0.00 C ATOM 533 C VAL A 34 -2.373 -5.861 -5.119 1.00 0.00 C ATOM 534 O VAL A 34 -1.172 -5.702 -5.331 1.00 0.00 O ATOM 535 CB VAL A 34 -3.903 -7.483 -6.359 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.130 -7.321 -7.670 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.581 -8.853 -6.288 1.00 0.00 C ATOM 0 H VAL A 34 -4.465 -6.813 -3.733 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.170 -7.975 -5.245 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.682 -6.721 -6.334 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.803 -7.484 -8.512 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.716 -6.314 -7.726 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.320 -8.049 -7.707 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.225 -8.986 -7.157 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.821 -9.635 -6.276 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.180 -8.916 -5.380 1.00 0.00 H new ATOM 547 N LYS A 35 -3.224 -4.881 -4.852 1.00 0.00 N ATOM 548 CA LYS A 35 -2.779 -3.499 -4.788 1.00 0.00 C ATOM 549 C LYS A 35 -3.200 -2.894 -3.448 1.00 0.00 C ATOM 550 O LYS A 35 -4.147 -3.364 -2.820 1.00 0.00 O ATOM 551 CB LYS A 35 -3.284 -2.717 -6.002 1.00 0.00 C ATOM 552 CG LYS A 35 -2.899 -3.419 -7.306 1.00 0.00 C ATOM 553 CD LYS A 35 -2.987 -2.458 -8.493 1.00 0.00 C ATOM 554 CE LYS A 35 -2.639 -3.170 -9.802 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.780 -2.245 -10.949 1.00 0.00 N ATOM 0 H LYS A 35 -4.220 -5.017 -4.677 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.691 -3.446 -4.834 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.368 -2.613 -5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.866 -1.710 -5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.885 -3.812 -7.226 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.559 -4.270 -7.473 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.993 -2.044 -8.556 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.307 -1.620 -8.339 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.618 -3.549 -9.756 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.293 -4.031 -9.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.540 -2.744 -11.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.761 -1.903 -11.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.138 -1.436 -10.824 1.00 0.00 H new ATOM 569 N ARG A 36 -2.475 -1.858 -3.049 1.00 0.00 N ATOM 570 CA ARG A 36 -2.762 -1.183 -1.795 1.00 0.00 C ATOM 571 C ARG A 36 -2.127 0.208 -1.784 1.00 0.00 C ATOM 572 O ARG A 36 -0.938 0.355 -2.066 1.00 0.00 O ATOM 573 CB ARG A 36 -2.235 -1.987 -0.604 1.00 0.00 C ATOM 574 CG ARG A 36 -2.905 -3.360 -0.529 1.00 0.00 C ATOM 575 CD ARG A 36 -2.631 -4.031 0.819 1.00 0.00 C ATOM 576 NE ARG A 36 -1.759 -5.212 0.628 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.136 -5.855 1.625 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.285 -5.435 2.889 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.365 -6.917 1.358 1.00 0.00 N ATOM 0 H ARG A 36 -1.690 -1.470 -3.572 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.845 -1.092 -1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.156 -2.110 -0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.419 -1.438 0.320 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.980 -3.252 -0.674 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.536 -3.993 -1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.155 -3.323 1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.570 -4.333 1.282 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.624 -5.558 -0.322 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.872 -4.626 3.092 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.811 -5.924 3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.252 -7.236 0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.109 -7.407 2.117 1.00 0.00 H new ATOM 593 N GLY A 37 -2.947 1.196 -1.455 1.00 0.00 N ATOM 594 CA GLY A 37 -2.480 2.571 -1.403 1.00 0.00 C ATOM 595 C GLY A 37 -3.476 3.460 -0.656 1.00 0.00 C ATOM 596 O GLY A 37 -4.365 2.961 0.031 1.00 0.00 O ATOM 0 H GLY A 37 -3.932 1.071 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.509 2.611 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.338 2.949 -2.415 1.00 0.00 H new ATOM 600 N CYS A 38 -3.292 4.763 -0.816 1.00 0.00 N ATOM 601 CA CYS A 38 -4.163 5.726 -0.165 1.00 0.00 C ATOM 602 C CYS A 38 -5.280 6.102 -1.141 1.00 0.00 C ATOM 603 O CYS A 38 -5.185 5.822 -2.335 1.00 0.00 O ATOM 604 CB CYS A 38 -3.388 6.955 0.316 1.00 0.00 C ATOM 605 SG CYS A 38 -2.618 6.780 1.966 1.00 0.00 S ATOM 0 H CYS A 38 -2.553 5.173 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.599 5.279 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.608 7.183 -0.411 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.065 7.809 0.335 1.00 0.00 H new ATOM 610 N ILE A 39 -6.312 6.729 -0.598 1.00 0.00 N ATOM 611 CA ILE A 39 -7.445 7.145 -1.406 1.00 0.00 C ATOM 612 C ILE A 39 -8.310 8.118 -0.602 1.00 0.00 C ATOM 613 O ILE A 39 -8.254 8.134 0.627 1.00 0.00 O ATOM 614 CB ILE A 39 -8.210 5.926 -1.924 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.956 6.256 -3.219 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.146 5.369 -0.850 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.138 5.006 -4.081 1.00 0.00 C ATOM 0 H ILE A 39 -6.388 6.959 0.393 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.104 7.679 -2.293 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.488 5.144 -2.159 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.930 6.684 -2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.404 7.011 -3.779 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.678 4.503 -1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.563 5.071 0.022 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.865 6.136 -0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.671 5.269 -4.995 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.161 4.594 -4.336 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.712 4.263 -3.527 1.00 0.00 H new ATOM 629 N ASP A 40 -9.090 8.906 -1.328 1.00 0.00 N ATOM 630 CA ASP A 40 -9.965 9.879 -0.697 1.00 0.00 C ATOM 631 C ASP A 40 -11.404 9.359 -0.726 1.00 0.00 C ATOM 632 O ASP A 40 -12.056 9.267 0.313 1.00 0.00 O ATOM 633 CB ASP A 40 -9.931 11.215 -1.441 1.00 0.00 C ATOM 634 CG ASP A 40 -10.153 11.120 -2.952 1.00 0.00 C ATOM 635 OD1 ASP A 40 -9.505 10.245 -3.567 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.966 11.924 -3.458 1.00 0.00 O ATOM 0 H ASP A 40 -9.134 8.890 -2.347 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.621 10.027 0.327 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.693 11.869 -1.017 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.967 11.690 -1.260 1.00 0.00 H new ATOM 641 N VAL A 41 -11.857 9.032 -1.928 1.00 0.00 N ATOM 642 CA VAL A 41 -13.206 8.523 -2.106 1.00 0.00 C ATOM 643 C VAL A 41 -13.144 7.036 -2.458 1.00 0.00 C ATOM 644 O VAL A 41 -12.477 6.648 -3.417 1.00 0.00 O ATOM 645 CB VAL A 41 -13.944 9.355 -3.157 1.00 0.00 C ATOM 646 CG1 VAL A 41 -14.215 10.771 -2.643 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.168 9.389 -4.474 1.00 0.00 C ATOM 0 H VAL A 41 -11.314 9.110 -2.788 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.773 8.614 -1.180 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.905 8.878 -3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.740 11.342 -3.409 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -14.828 10.720 -1.743 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.269 11.261 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -13.715 9.987 -5.203 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.186 9.831 -4.306 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -13.050 8.374 -4.853 1.00 0.00 H new ATOM 657 N CYS A 42 -13.847 6.242 -1.663 1.00 0.00 N ATOM 658 CA CYS A 42 -13.879 4.806 -1.879 1.00 0.00 C ATOM 659 C CYS A 42 -14.702 4.527 -3.139 1.00 0.00 C ATOM 660 O CYS A 42 -15.867 4.913 -3.221 1.00 0.00 O ATOM 661 CB CYS A 42 -14.432 4.063 -0.661 1.00 0.00 C ATOM 662 SG CYS A 42 -14.258 2.243 -0.726 1.00 0.00 S ATOM 0 H CYS A 42 -14.399 6.566 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.864 4.435 -2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.925 4.430 0.232 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.488 4.309 -0.552 1.00 0.00 H new ATOM 667 N PRO A 43 -14.046 3.842 -4.113 1.00 0.00 N ATOM 668 CA PRO A 43 -14.704 3.508 -5.365 1.00 0.00 C ATOM 669 C PRO A 43 -15.694 2.357 -5.174 1.00 0.00 C ATOM 670 O PRO A 43 -15.769 1.771 -4.095 1.00 0.00 O ATOM 671 CB PRO A 43 -13.575 3.167 -6.324 1.00 0.00 C ATOM 672 CG PRO A 43 -12.364 2.872 -5.454 1.00 0.00 C ATOM 673 CD PRO A 43 -12.666 3.369 -4.050 1.00 0.00 C ATOM 0 HA PRO A 43 -15.306 4.328 -5.755 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.833 2.305 -6.940 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.375 3.996 -7.003 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.153 1.803 -5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.478 3.367 -5.852 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.554 2.572 -3.315 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.986 4.169 -3.758 1.00 0.00 H new ATOM 681 N LYS A 44 -16.429 2.068 -6.238 1.00 0.00 N ATOM 682 CA LYS A 44 -17.411 0.998 -6.200 1.00 0.00 C ATOM 683 C LYS A 44 -16.707 -0.343 -6.418 1.00 0.00 C ATOM 684 O LYS A 44 -15.549 -0.380 -6.834 1.00 0.00 O ATOM 685 CB LYS A 44 -18.538 1.270 -7.199 1.00 0.00 C ATOM 686 CG LYS A 44 -19.804 0.498 -6.821 1.00 0.00 C ATOM 687 CD LYS A 44 -21.047 1.152 -7.428 1.00 0.00 C ATOM 688 CE LYS A 44 -22.305 0.345 -7.102 1.00 0.00 C ATOM 689 NZ LYS A 44 -23.501 0.990 -7.688 1.00 0.00 N ATOM 0 H LYS A 44 -16.364 2.556 -7.131 1.00 0.00 H new ATOM 0 HA LYS A 44 -17.887 0.953 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -18.754 2.338 -7.227 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.218 0.983 -8.201 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.724 -0.532 -7.169 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -19.901 0.461 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.152 2.167 -7.045 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -20.930 1.230 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.205 -0.669 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.422 0.263 -6.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -24.346 0.429 -7.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.604 1.949 -7.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.394 1.046 -8.721 1.00 0.00 H new ATOM 703 N SER A 45 -17.434 -1.412 -6.128 1.00 0.00 N ATOM 704 CA SER A 45 -16.894 -2.751 -6.288 1.00 0.00 C ATOM 705 C SER A 45 -17.580 -3.456 -7.459 1.00 0.00 C ATOM 706 O SER A 45 -18.602 -2.988 -7.958 1.00 0.00 O ATOM 707 CB SER A 45 -17.060 -3.568 -5.005 1.00 0.00 C ATOM 708 OG SER A 45 -16.054 -3.262 -4.043 1.00 0.00 O ATOM 0 H SER A 45 -18.393 -1.378 -5.783 1.00 0.00 H new ATOM 0 HA SER A 45 -15.828 -2.667 -6.498 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.043 -3.373 -4.576 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.021 -4.631 -5.244 1.00 0.00 H new ATOM 0 HG SER A 45 -16.196 -3.803 -3.238 1.00 0.00 H new ATOM 714 N SER A 46 -16.991 -4.572 -7.864 1.00 0.00 N ATOM 715 CA SER A 46 -17.532 -5.346 -8.967 1.00 0.00 C ATOM 716 C SER A 46 -17.679 -6.812 -8.555 1.00 0.00 C ATOM 717 O SER A 46 -17.401 -7.170 -7.412 1.00 0.00 O ATOM 718 CB SER A 46 -16.647 -5.230 -10.209 1.00 0.00 C ATOM 719 OG SER A 46 -15.426 -5.950 -10.064 1.00 0.00 O ATOM 0 H SER A 46 -16.144 -4.958 -7.447 1.00 0.00 H new ATOM 0 HA SER A 46 -18.514 -4.945 -9.216 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.189 -5.606 -11.077 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.428 -4.180 -10.401 1.00 0.00 H new ATOM 0 HG SER A 46 -15.128 -5.904 -9.132 1.00 0.00 H new ATOM 725 N LEU A 47 -18.114 -7.622 -9.510 1.00 0.00 N ATOM 726 CA LEU A 47 -18.301 -9.041 -9.260 1.00 0.00 C ATOM 727 C LEU A 47 -16.964 -9.765 -9.433 1.00 0.00 C ATOM 728 O LEU A 47 -16.846 -10.945 -9.107 1.00 0.00 O ATOM 729 CB LEU A 47 -19.420 -9.598 -10.142 1.00 0.00 C ATOM 730 CG LEU A 47 -20.776 -8.898 -10.027 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.764 -9.444 -11.059 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.323 -8.995 -8.601 1.00 0.00 C ATOM 0 H LEU A 47 -18.342 -7.322 -10.458 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.624 -9.207 -8.232 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.095 -9.549 -11.181 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.556 -10.652 -9.900 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.635 -7.840 -10.246 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.719 -8.930 -10.956 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.370 -9.280 -12.062 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.907 -10.512 -10.896 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.287 -8.490 -8.546 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.447 -10.043 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.625 -8.521 -7.911 1.00 0.00 H new ATOM 744 N LEU A 48 -15.990 -9.027 -9.947 1.00 0.00 N ATOM 745 CA LEU A 48 -14.666 -9.584 -10.168 1.00 0.00 C ATOM 746 C LEU A 48 -13.707 -9.044 -9.105 1.00 0.00 C ATOM 747 O LEU A 48 -13.252 -9.789 -8.238 1.00 0.00 O ATOM 748 CB LEU A 48 -14.206 -9.319 -11.603 1.00 0.00 C ATOM 749 CG LEU A 48 -12.762 -9.707 -11.926 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.539 -11.207 -11.726 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.375 -9.254 -13.335 1.00 0.00 C ATOM 0 H LEU A 48 -16.092 -8.049 -10.217 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.686 -10.668 -10.059 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.867 -9.859 -12.281 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.332 -8.257 -11.814 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.105 -9.188 -11.228 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.504 -11.456 -11.963 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.748 -11.471 -10.689 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.206 -11.765 -12.384 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.344 -9.542 -13.539 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.035 -9.726 -14.063 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.470 -8.171 -13.408 1.00 0.00 H new ATOM 763 N VAL A 49 -13.428 -7.753 -9.206 1.00 0.00 N ATOM 764 CA VAL A 49 -12.531 -7.105 -8.265 1.00 0.00 C ATOM 765 C VAL A 49 -13.341 -6.570 -7.081 1.00 0.00 C ATOM 766 O VAL A 49 -14.495 -6.176 -7.242 1.00 0.00 O ATOM 767 CB VAL A 49 -11.722 -6.018 -8.975 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.617 -4.845 -9.381 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.557 -5.544 -8.104 1.00 0.00 C ATOM 0 H VAL A 49 -13.808 -7.138 -9.926 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.810 -7.821 -7.870 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.305 -6.451 -9.884 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.017 -4.086 -9.884 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.396 -5.198 -10.057 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.077 -4.413 -8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.998 -4.771 -8.632 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.943 -5.137 -7.169 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -9.898 -6.385 -7.889 1.00 0.00 H new ATOM 779 N LYS A 50 -12.704 -6.574 -5.920 1.00 0.00 N ATOM 780 CA LYS A 50 -13.350 -6.095 -4.710 1.00 0.00 C ATOM 781 C LYS A 50 -12.467 -5.033 -4.051 1.00 0.00 C ATOM 782 O LYS A 50 -11.351 -5.327 -3.625 1.00 0.00 O ATOM 783 CB LYS A 50 -13.697 -7.265 -3.788 1.00 0.00 C ATOM 784 CG LYS A 50 -14.760 -6.861 -2.765 1.00 0.00 C ATOM 785 CD LYS A 50 -15.410 -8.094 -2.133 1.00 0.00 C ATOM 786 CE LYS A 50 -16.224 -7.711 -0.896 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.361 -6.841 -1.272 1.00 0.00 N ATOM 0 H LYS A 50 -11.747 -6.902 -5.791 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.299 -5.616 -4.950 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.059 -8.105 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -12.799 -7.603 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.307 -6.246 -1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.523 -6.251 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.057 -8.582 -2.862 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.640 -8.814 -1.857 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.594 -8.611 -0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.586 -7.195 -0.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.970 -6.687 -0.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.001 -5.926 -1.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.913 -7.297 -2.026 1.00 0.00 H new ATOM 801 N TYR A 51 -13.000 -3.822 -3.988 1.00 0.00 N ATOM 802 CA TYR A 51 -12.274 -2.715 -3.389 1.00 0.00 C ATOM 803 C TYR A 51 -12.810 -2.401 -1.991 1.00 0.00 C ATOM 804 O TYR A 51 -13.804 -1.690 -1.849 1.00 0.00 O ATOM 805 CB TYR A 51 -12.516 -1.510 -4.298 1.00 0.00 C ATOM 806 CG TYR A 51 -11.483 -1.356 -5.416 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.329 -0.633 -5.195 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.706 -1.940 -6.647 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.356 -0.488 -6.247 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.733 -1.795 -7.699 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.607 -1.076 -7.447 1.00 0.00 C ATOM 812 OH TYR A 51 -8.688 -0.940 -8.441 1.00 0.00 O ATOM 0 H TYR A 51 -13.926 -3.583 -4.342 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.216 -2.958 -3.291 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.507 -1.597 -4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.517 -0.605 -3.691 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.155 -0.175 -4.232 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.610 -2.505 -6.821 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.448 0.075 -6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.894 -2.247 -8.666 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.999 -1.413 -9.241 1.00 0.00 H new ATOM 822 N VAL A 52 -12.128 -2.945 -0.994 1.00 0.00 N ATOM 823 CA VAL A 52 -12.524 -2.731 0.388 1.00 0.00 C ATOM 824 C VAL A 52 -11.688 -1.597 0.984 1.00 0.00 C ATOM 825 O VAL A 52 -10.460 -1.628 0.922 1.00 0.00 O ATOM 826 CB VAL A 52 -12.406 -4.038 1.175 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.431 -3.775 2.682 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.505 -5.023 0.771 1.00 0.00 C ATOM 0 H VAL A 52 -11.304 -3.534 -1.115 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.569 -2.428 0.443 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.445 -4.491 0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.346 -4.720 3.218 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.596 -3.128 2.952 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.369 -3.289 2.951 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.398 -5.943 1.345 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.481 -4.581 0.972 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.420 -5.247 -0.292 1.00 0.00 H new ATOM 838 N CYS A 53 -12.387 -0.622 1.548 1.00 0.00 N ATOM 839 CA CYS A 53 -11.724 0.520 2.154 1.00 0.00 C ATOM 840 C CYS A 53 -11.979 0.478 3.662 1.00 0.00 C ATOM 841 O CYS A 53 -13.002 -0.038 4.108 1.00 0.00 O ATOM 842 CB CYS A 53 -12.188 1.839 1.533 1.00 0.00 C ATOM 843 SG CYS A 53 -12.356 1.812 -0.289 1.00 0.00 S ATOM 0 H CYS A 53 -13.406 -0.600 1.598 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.652 0.464 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.149 2.111 1.968 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.481 2.622 1.807 1.00 0.00 H new ATOM 848 N CYS A 54 -11.030 1.027 4.406 1.00 0.00 N ATOM 849 CA CYS A 54 -11.138 1.059 5.854 1.00 0.00 C ATOM 850 C CYS A 54 -10.526 2.369 6.353 1.00 0.00 C ATOM 851 O CYS A 54 -9.610 2.907 5.732 1.00 0.00 O ATOM 852 CB CYS A 54 -10.478 -0.162 6.498 1.00 0.00 C ATOM 853 SG CYS A 54 -9.046 -0.834 5.579 1.00 0.00 S ATOM 0 H CYS A 54 -10.182 1.453 4.032 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.188 1.017 6.144 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.153 0.106 7.503 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.226 -0.948 6.603 1.00 0.00 H new ATOM 858 N ASN A 55 -11.056 2.846 7.470 1.00 0.00 N ATOM 859 CA ASN A 55 -10.572 4.083 8.060 1.00 0.00 C ATOM 860 C ASN A 55 -9.752 3.760 9.311 1.00 0.00 C ATOM 861 O ASN A 55 -9.971 4.348 10.369 1.00 0.00 O ATOM 862 CB ASN A 55 -11.735 4.985 8.477 1.00 0.00 C ATOM 863 CG ASN A 55 -12.642 4.280 9.487 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.618 3.070 9.643 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.443 5.101 10.161 1.00 0.00 N ATOM 0 H ASN A 55 -11.816 2.398 7.982 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.965 4.597 7.315 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.347 5.906 8.912 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.314 5.267 7.598 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.088 4.727 10.857 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.412 6.105 9.981 1.00 0.00 H new ATOM 872 N THR A 56 -8.825 2.827 9.147 1.00 0.00 N ATOM 873 CA THR A 56 -7.972 2.420 10.250 1.00 0.00 C ATOM 874 C THR A 56 -6.516 2.319 9.789 1.00 0.00 C ATOM 875 O THR A 56 -6.250 2.064 8.616 1.00 0.00 O ATOM 876 CB THR A 56 -8.522 1.109 10.815 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.115 0.468 9.689 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.692 1.331 11.776 1.00 0.00 C ATOM 0 H THR A 56 -8.646 2.342 8.268 1.00 0.00 H new ATOM 0 HA THR A 56 -7.977 3.162 11.048 1.00 0.00 H new ATOM 0 HB THR A 56 -7.725 0.573 11.331 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.496 -0.392 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.045 0.369 12.148 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.363 1.946 12.614 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.503 1.837 11.251 1.00 0.00 H new ATOM 886 N ASP A 57 -5.613 2.525 10.736 1.00 0.00 N ATOM 887 CA ASP A 57 -4.192 2.460 10.442 1.00 0.00 C ATOM 888 C ASP A 57 -3.801 1.010 10.151 1.00 0.00 C ATOM 889 O ASP A 57 -4.309 0.087 10.786 1.00 0.00 O ATOM 890 CB ASP A 57 -3.360 2.945 11.631 1.00 0.00 C ATOM 891 CG ASP A 57 -3.676 4.364 12.106 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.452 5.295 11.302 1.00 0.00 O ATOM 893 OD2 ASP A 57 -4.135 4.487 13.262 1.00 0.00 O ATOM 0 H ASP A 57 -5.838 2.737 11.708 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.997 3.099 9.581 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.509 2.258 12.464 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.305 2.895 11.361 1.00 0.00 H new ATOM 898 N LYS A 58 -2.901 0.854 9.191 1.00 0.00 N ATOM 899 CA LYS A 58 -2.437 -0.468 8.808 1.00 0.00 C ATOM 900 C LYS A 58 -3.635 -1.412 8.696 1.00 0.00 C ATOM 901 O LYS A 58 -3.627 -2.501 9.268 1.00 0.00 O ATOM 902 CB LYS A 58 -1.357 -0.957 9.775 1.00 0.00 C ATOM 903 CG LYS A 58 -0.141 -0.028 9.755 1.00 0.00 C ATOM 904 CD LYS A 58 0.814 -0.349 10.906 1.00 0.00 C ATOM 905 CE LYS A 58 1.346 -1.780 10.794 1.00 0.00 C ATOM 906 NZ LYS A 58 2.523 -1.966 11.672 1.00 0.00 N ATOM 0 H LYS A 58 -2.481 1.622 8.667 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.964 -0.436 7.827 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.764 -1.007 10.785 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.052 -1.968 9.504 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.383 -0.129 8.804 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.470 1.009 9.829 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.647 0.354 10.899 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.298 -0.222 11.858 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.564 -2.488 11.070 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.619 -1.993 9.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.871 -2.942 11.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.274 -1.304 11.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.252 -1.783 12.659 1.00 0.00 H new ATOM 920 N CYS A 59 -4.636 -0.961 7.955 1.00 0.00 N ATOM 921 CA CYS A 59 -5.840 -1.752 7.761 1.00 0.00 C ATOM 922 C CYS A 59 -5.741 -2.450 6.403 1.00 0.00 C ATOM 923 O CYS A 59 -5.992 -3.650 6.298 1.00 0.00 O ATOM 924 CB CYS A 59 -7.103 -0.897 7.873 1.00 0.00 C ATOM 925 SG CYS A 59 -7.457 0.145 6.411 1.00 0.00 S ATOM 0 H CYS A 59 -4.638 -0.058 7.481 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.918 -2.501 8.549 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.955 -1.554 8.048 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -7.012 -0.253 8.747 1.00 0.00 H new ATOM 930 N ASN A 60 -5.376 -1.669 5.397 1.00 0.00 N ATOM 931 CA ASN A 60 -5.242 -2.197 4.050 1.00 0.00 C ATOM 932 C ASN A 60 -3.899 -2.919 3.921 1.00 0.00 C ATOM 933 O ASN A 60 -3.618 -3.852 4.672 1.00 0.00 O ATOM 934 CB ASN A 60 -5.276 -1.073 3.012 1.00 0.00 C ATOM 935 CG ASN A 60 -4.013 -0.213 3.094 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.404 -0.057 4.139 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.655 0.334 1.936 1.00 0.00 N ATOM 0 H ASN A 60 -5.169 -0.674 5.488 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.073 -2.879 3.871 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.366 -1.499 2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.156 -0.450 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.825 0.925 1.886 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.210 0.162 1.098 1.00 0.00 H new