USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 305 hydrogens (34 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 NoAdj-H: A 21 NLE HN2 : A 21 NLE N : A 20 SER C :(H bumps) USER MOD NoAdj-H: A 21 NLE H : A 21 NLE N : A 20 SER C :(H bumps) USER MOD Set 1.1: A 30 LYS NZ :NH3+ 173:sc= -2.43! (180deg=-3.27!) USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= -0.0829 USER MOD Set 2.1: A 16 GLN : amide:sc= -1.92! C(o=-1.9!,f=-1.1!) USER MOD Set 2.2: A 23 TYR OH : rot 180:sc=-0.00225 USER MOD Single : A 0 PFX N :NH3+ -175:sc= -0.273 (180deg=-0.291) USER MOD Single : A 2 SER OG : rot -170:sc= -0.0825 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.023 USER MOD Single : A 13 THR OG1 : rot -100:sc= 0.277 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -8.31! C(o=-8.3!,f=-12!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.178 (180deg=-1.09) USER MOD Single : A 26 SER OG : rot 65:sc= -2.49! USER MOD Single : A 34 THR OG1 : rot 151:sc= 0.932 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 4.268 14.343 8.151 1.00 0.00 C HETATM 2 N PFX A 0 3.691 14.972 6.931 1.00 0.00 N HETATM 3 CB PFX A 0 4.432 15.406 9.238 1.00 0.00 C HETATM 4 CG PFX A 0 5.731 15.176 9.972 1.00 0.00 C HETATM 5 CD1 PFX A 0 5.724 14.959 11.352 1.00 0.00 C HETATM 6 CD2 PFX A 0 6.943 15.180 9.273 1.00 0.00 C HETATM 7 CE1 PFX A 0 6.928 14.745 12.035 1.00 0.00 C HETATM 8 CE2 PFX A 0 8.147 14.967 9.956 1.00 0.00 C HETATM 9 CZ PFX A 0 8.146 14.749 11.341 1.00 0.00 C HETATM 10 PZ PFX A 0 9.667 14.477 12.205 1.00 0.00 P HETATM 11 O1P PFX A 0 10.698 15.463 11.650 1.00 0.00 O HETATM 12 O2P PFX A 0 10.091 13.030 11.951 1.00 0.00 O HETATM 13 O3P PFX A 0 9.406 14.727 13.692 1.00 0.00 O HETATM 14 CO PFX A 0 3.337 13.236 8.637 1.00 0.00 C HETATM 15 OC PFX A 0 3.655 12.517 9.584 1.00 0.00 O HETATM 16 NH PFX A 0 2.212 13.070 7.948 1.00 0.00 N HETATM 17 C1 PFX A 0 1.383 11.884 8.132 1.00 0.00 C HETATM 18 C2 PFX A 0 1.247 11.121 6.813 1.00 0.00 C HETATM 19 O3 PFX A 0 0.337 11.843 5.924 1.00 0.00 O HETATM 20 C4 PFX A 0 0.060 11.085 4.702 1.00 0.00 C HETATM 21 C5 PFX A 0 -1.416 10.684 4.677 1.00 0.00 C HETATM 22 O6 PFX A 0 -1.628 9.664 3.652 1.00 0.00 O HETATM 23 C7 PFX A 0 -1.408 10.205 2.312 1.00 0.00 C HETATM 24 C PFX A 0 -2.345 9.511 1.327 1.00 0.00 C HETATM 25 O PFX A 0 -2.489 8.289 1.349 1.00 0.00 O HETATM 0 HNH PFX A 0 1.924 13.784 7.279 1.00 0.00 H new HETATM 0 HE2 PFX A 0 9.089 14.971 9.408 1.00 0.00 H new HETATM 0 HE1 PFX A 0 6.918 14.574 13.112 1.00 0.00 H new HETATM 0 HD2 PFX A 0 6.950 15.349 8.196 1.00 0.00 H new HETATM 0 HD1 PFX A 0 4.781 14.956 11.898 1.00 0.00 H new HETATM 0 HA PFX A 0 5.243 13.914 7.921 1.00 0.00 H new HETATM 0 H3N PFX A 0 3.503 14.252 6.233 1.00 0.00 H new HETATM 0 H2N PFX A 0 2.821 15.447 7.172 1.00 0.00 H new HETATM 0 H2B PFX A 0 4.424 16.401 8.793 1.00 0.00 H new HETATM 0 H27 PFX A 0 -1.588 11.280 2.307 1.00 0.00 H new HETATM 0 H25 PFX A 0 -1.716 10.302 5.653 1.00 0.00 H new HETATM 0 H24 PFX A 0 0.300 11.687 3.825 1.00 0.00 H new HETATM 0 H22 PFX A 0 2.223 11.012 6.341 1.00 0.00 H new HETATM 0 H21 PFX A 0 1.825 11.237 8.890 1.00 0.00 H new HETATM 0 H1N PFX A 0 4.353 15.648 6.551 1.00 0.00 H new HETATM 0 H1B PFX A 0 3.595 15.362 9.935 1.00 0.00 H new HETATM 0 H17 PFX A 0 -0.371 10.055 2.012 1.00 0.00 H new HETATM 0 H15 PFX A 0 -2.037 11.556 4.471 1.00 0.00 H new HETATM 0 H14 PFX A 0 0.690 10.197 4.661 1.00 0.00 H new HETATM 0 H12 PFX A 0 0.869 10.116 6.999 1.00 0.00 H new HETATM 0 H11 PFX A 0 0.397 12.174 8.496 1.00 0.00 H new ATOM 47 N ARG A 1 -2.991 10.300 0.474 1.00 0.00 N ATOM 48 CA ARG A 1 -3.926 9.751 -0.503 1.00 0.00 C ATOM 49 C ARG A 1 -4.947 8.848 0.185 1.00 0.00 C ATOM 50 O ARG A 1 -5.628 9.266 1.122 1.00 0.00 O ATOM 51 CB ARG A 1 -3.170 8.956 -1.569 1.00 0.00 C ATOM 52 CG ARG A 1 -2.358 9.915 -2.445 1.00 0.00 C ATOM 53 CD ARG A 1 -3.236 10.439 -3.583 1.00 0.00 C ATOM 54 NE ARG A 1 -2.899 11.827 -3.886 1.00 0.00 N ATOM 55 CZ ARG A 1 -3.527 12.493 -4.849 1.00 0.00 C ATOM 56 NH1 ARG A 1 -4.459 11.906 -5.550 1.00 0.00 N ATOM 57 NH2 ARG A 1 -3.210 13.734 -5.099 1.00 0.00 N ATOM 0 H ARG A 1 -2.886 11.314 0.439 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.451 10.579 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.508 8.231 -1.095 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.872 8.392 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -1.988 10.747 -1.845 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.486 9.402 -2.851 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.098 9.822 -4.471 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.287 10.366 -3.304 1.00 0.00 H new ATOM 0 HE ARG A 1 -2.168 12.294 -3.349 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -4.706 10.935 -5.359 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.940 12.418 -6.289 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.480 14.193 -4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.693 14.245 -5.838 1.00 0.00 H new ATOM 71 N SER A 2 -5.051 7.608 -0.286 1.00 0.00 N ATOM 72 CA SER A 2 -5.996 6.658 0.293 1.00 0.00 C ATOM 73 C SER A 2 -5.359 5.278 0.427 1.00 0.00 C ATOM 74 O SER A 2 -4.598 4.847 -0.441 1.00 0.00 O ATOM 75 CB SER A 2 -7.242 6.560 -0.588 1.00 0.00 C ATOM 76 OG SER A 2 -6.857 6.190 -1.905 1.00 0.00 O ATOM 0 H SER A 2 -4.498 7.240 -1.060 1.00 0.00 H new ATOM 0 HA SER A 2 -6.276 7.014 1.284 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.934 5.824 -0.179 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.766 7.516 -0.605 1.00 0.00 H new ATOM 0 HG SER A 2 -7.625 6.279 -2.507 1.00 0.00 H new ATOM 82 N CYS A 3 -5.680 4.587 1.517 1.00 0.00 N ATOM 83 CA CYS A 3 -5.138 3.253 1.751 1.00 0.00 C ATOM 84 C CYS A 3 -6.148 2.191 1.330 1.00 0.00 C ATOM 85 O CYS A 3 -7.193 2.029 1.959 1.00 0.00 O ATOM 86 CB CYS A 3 -4.793 3.081 3.232 1.00 0.00 C ATOM 87 SG CYS A 3 -3.188 3.851 3.569 1.00 0.00 S ATOM 0 H CYS A 3 -6.307 4.925 2.247 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.232 3.135 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.565 3.537 3.852 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.762 2.022 3.489 1.00 0.00 H new ATOM 92 N ILE A 4 -5.832 1.475 0.254 1.00 0.00 N ATOM 93 CA ILE A 4 -6.724 0.436 -0.250 1.00 0.00 C ATOM 94 C ILE A 4 -5.945 -0.579 -1.080 1.00 0.00 C ATOM 95 O ILE A 4 -5.011 -0.223 -1.798 1.00 0.00 O ATOM 96 CB ILE A 4 -7.827 1.067 -1.103 1.00 0.00 C ATOM 97 CG1 ILE A 4 -7.582 2.575 -1.209 1.00 0.00 C ATOM 98 CG2 ILE A 4 -9.190 0.816 -0.454 1.00 0.00 C ATOM 99 CD1 ILE A 4 -8.498 3.170 -2.280 1.00 0.00 C ATOM 0 H ILE A 4 -4.972 1.594 -0.282 1.00 0.00 H new ATOM 0 HA ILE A 4 -7.174 -0.079 0.599 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.816 0.622 -2.098 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.771 3.053 -0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.539 2.767 -1.460 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.972 1.267 -1.065 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.364 -0.257 -0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.206 1.259 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.322 4.243 -2.354 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -8.287 2.701 -3.241 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -9.539 2.991 -2.009 1.00 0.00 H new ATOM 111 N ASP A 5 -6.331 -1.844 -0.968 1.00 0.00 N ATOM 112 CA ASP A 5 -5.658 -2.908 -1.701 1.00 0.00 C ATOM 113 C ASP A 5 -6.621 -3.655 -2.618 1.00 0.00 C ATOM 114 O ASP A 5 -7.836 -3.464 -2.564 1.00 0.00 O ATOM 115 CB ASP A 5 -5.037 -3.899 -0.717 1.00 0.00 C ATOM 116 CG ASP A 5 -5.965 -4.111 0.475 1.00 0.00 C ATOM 117 OD1 ASP A 5 -6.745 -3.219 0.767 1.00 0.00 O ATOM 118 OD2 ASP A 5 -5.883 -5.167 1.080 1.00 0.00 O ATOM 0 H ASP A 5 -7.103 -2.157 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.884 -2.449 -2.316 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.851 -4.850 -1.216 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.072 -3.526 -0.374 1.00 0.00 H new ATOM 123 N THR A 6 -6.053 -4.520 -3.452 1.00 0.00 N ATOM 124 CA THR A 6 -6.833 -5.326 -4.383 1.00 0.00 C ATOM 125 C THR A 6 -6.277 -6.745 -4.402 1.00 0.00 C ATOM 126 O THR A 6 -6.483 -7.499 -5.352 1.00 0.00 O ATOM 127 CB THR A 6 -6.755 -4.727 -5.790 1.00 0.00 C ATOM 128 OG1 THR A 6 -5.468 -4.976 -6.339 1.00 0.00 O ATOM 129 CG2 THR A 6 -6.998 -3.221 -5.718 1.00 0.00 C ATOM 0 H THR A 6 -5.047 -4.681 -3.501 1.00 0.00 H new ATOM 0 HA THR A 6 -7.875 -5.340 -4.062 1.00 0.00 H new ATOM 0 HB THR A 6 -7.515 -5.185 -6.423 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.417 -4.595 -7.240 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.942 -2.795 -6.720 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.986 -3.031 -5.298 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.240 -2.760 -5.085 1.00 0.00 H new ATOM 137 N ILE A 7 -5.549 -7.080 -3.344 1.00 0.00 N ATOM 138 CA ILE A 7 -4.926 -8.393 -3.221 1.00 0.00 C ATOM 139 C ILE A 7 -5.491 -9.147 -2.018 1.00 0.00 C ATOM 140 O ILE A 7 -5.516 -8.611 -0.910 1.00 0.00 O ATOM 141 CB ILE A 7 -3.423 -8.188 -3.035 1.00 0.00 C ATOM 142 CG1 ILE A 7 -2.674 -9.518 -3.191 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.170 -7.618 -1.639 1.00 0.00 C ATOM 144 CD1 ILE A 7 -1.375 -9.491 -2.373 1.00 0.00 C ATOM 0 H ILE A 7 -5.375 -6.458 -2.555 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.129 -8.980 -4.117 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.060 -7.496 -3.795 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.306 -10.341 -2.858 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.447 -9.696 -4.242 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.100 -7.468 -1.496 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.687 -6.664 -1.536 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.542 -8.315 -0.888 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.851 -10.440 -2.491 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -0.739 -8.679 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.611 -9.335 -1.320 1.00 0.00 H new ATOM 156 N PRO A 8 -5.932 -10.371 -2.193 1.00 0.00 N ATOM 157 CA PRO A 8 -6.488 -11.170 -1.065 1.00 0.00 C ATOM 158 C PRO A 8 -5.433 -11.422 0.009 1.00 0.00 C ATOM 159 O PRO A 8 -4.434 -12.098 -0.237 1.00 0.00 O ATOM 160 CB PRO A 8 -6.949 -12.483 -1.708 1.00 0.00 C ATOM 161 CG PRO A 8 -6.283 -12.553 -3.044 1.00 0.00 C ATOM 162 CD PRO A 8 -5.953 -11.120 -3.461 1.00 0.00 C ATOM 0 HA PRO A 8 -7.303 -10.652 -0.560 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.671 -13.337 -1.090 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.034 -12.505 -1.813 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.377 -13.156 -2.991 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.938 -13.025 -3.776 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.992 -11.065 -3.972 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.701 -10.722 -4.146 1.00 0.00 H new ATOM 170 N LYS A 9 -5.657 -10.858 1.193 1.00 0.00 N ATOM 171 CA LYS A 9 -4.714 -11.012 2.295 1.00 0.00 C ATOM 172 C LYS A 9 -4.052 -12.385 2.256 1.00 0.00 C ATOM 173 O LYS A 9 -2.962 -12.573 2.795 1.00 0.00 O ATOM 174 CB LYS A 9 -5.432 -10.826 3.633 1.00 0.00 C ATOM 175 CG LYS A 9 -6.734 -11.632 3.638 1.00 0.00 C ATOM 176 CD LYS A 9 -7.331 -11.622 5.047 1.00 0.00 C ATOM 177 CE LYS A 9 -8.619 -12.444 5.064 1.00 0.00 C ATOM 178 NZ LYS A 9 -9.197 -12.432 6.438 1.00 0.00 N ATOM 0 H LYS A 9 -6.478 -10.294 1.412 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.942 -10.250 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.788 -11.152 4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.646 -9.770 3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.442 -11.205 2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.542 -12.657 3.319 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.616 -12.034 5.759 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.537 -10.598 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.335 -12.032 4.353 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.414 -13.468 4.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.074 -12.991 6.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.514 -12.844 7.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.407 -11.453 6.718 1.00 0.00 H new ATOM 192 N SER A 10 -4.716 -13.342 1.617 1.00 0.00 N ATOM 193 CA SER A 10 -4.176 -14.691 1.518 1.00 0.00 C ATOM 194 C SER A 10 -2.969 -14.721 0.588 1.00 0.00 C ATOM 195 O SER A 10 -2.507 -15.791 0.190 1.00 0.00 O ATOM 196 CB SER A 10 -5.247 -15.649 0.997 1.00 0.00 C ATOM 197 OG SER A 10 -5.092 -15.806 -0.407 1.00 0.00 O ATOM 0 H SER A 10 -5.620 -13.210 1.164 1.00 0.00 H new ATOM 0 HA SER A 10 -3.861 -15.006 2.513 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.161 -16.615 1.495 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.240 -15.261 1.224 1.00 0.00 H new ATOM 0 HG SER A 10 -5.776 -16.421 -0.745 1.00 0.00 H new ATOM 203 N ARG A 11 -2.460 -13.543 0.243 1.00 0.00 N ATOM 204 CA ARG A 11 -1.304 -13.455 -0.641 1.00 0.00 C ATOM 205 C ARG A 11 -0.202 -12.608 -0.006 1.00 0.00 C ATOM 206 O ARG A 11 0.965 -12.718 -0.379 1.00 0.00 O ATOM 207 CB ARG A 11 -1.712 -12.852 -1.987 1.00 0.00 C ATOM 208 CG ARG A 11 -2.219 -13.959 -2.917 1.00 0.00 C ATOM 209 CD ARG A 11 -2.290 -13.432 -4.353 1.00 0.00 C ATOM 210 NE ARG A 11 -3.679 -13.292 -4.777 1.00 0.00 N ATOM 211 CZ ARG A 11 -4.251 -14.177 -5.591 1.00 0.00 C ATOM 212 NH1 ARG A 11 -3.576 -15.209 -6.022 1.00 0.00 N ATOM 213 NH2 ARG A 11 -5.493 -14.015 -5.957 1.00 0.00 N ATOM 0 H ARG A 11 -2.825 -12.644 0.558 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.920 -14.462 -0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.490 -12.103 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.862 -12.343 -2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.554 -14.822 -2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.204 -14.297 -2.594 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.785 -12.469 -4.419 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.766 -14.113 -5.023 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.224 -12.498 -4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.606 -15.340 -5.735 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.019 -15.884 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.023 -13.212 -5.620 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.933 -14.692 -6.580 1.00 0.00 H new ATOM 227 N CYS A 12 -0.574 -11.773 0.961 1.00 0.00 N ATOM 228 CA CYS A 12 0.408 -10.930 1.641 1.00 0.00 C ATOM 229 C CYS A 12 1.017 -11.691 2.815 1.00 0.00 C ATOM 230 O CYS A 12 0.632 -11.485 3.967 1.00 0.00 O ATOM 231 CB CYS A 12 -0.248 -9.640 2.152 1.00 0.00 C ATOM 232 SG CYS A 12 -0.927 -8.694 0.763 1.00 0.00 S ATOM 0 H CYS A 12 -1.534 -11.662 1.288 1.00 0.00 H new ATOM 0 HA CYS A 12 1.190 -10.668 0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.041 -9.882 2.860 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.485 -9.038 2.688 1.00 0.00 H new ATOM 237 N THR A 13 1.960 -12.579 2.515 1.00 0.00 N ATOM 238 CA THR A 13 2.606 -13.377 3.554 1.00 0.00 C ATOM 239 C THR A 13 3.853 -12.680 4.088 1.00 0.00 C ATOM 240 O THR A 13 4.427 -11.816 3.423 1.00 0.00 O ATOM 241 CB THR A 13 2.992 -14.747 2.993 1.00 0.00 C ATOM 242 OG1 THR A 13 4.313 -14.688 2.472 1.00 0.00 O ATOM 243 CG2 THR A 13 2.019 -15.136 1.879 1.00 0.00 C ATOM 0 H THR A 13 2.293 -12.764 1.569 1.00 0.00 H new ATOM 0 HA THR A 13 1.899 -13.499 4.374 1.00 0.00 H new ATOM 0 HB THR A 13 2.947 -15.492 3.788 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.276 -14.591 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.295 -16.112 1.480 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.006 -15.180 2.280 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.062 -14.393 1.083 1.00 0.00 H new ATOM 251 N ALA A 14 4.268 -13.066 5.292 1.00 0.00 N ATOM 252 CA ALA A 14 5.451 -12.477 5.909 1.00 0.00 C ATOM 253 C ALA A 14 6.664 -12.654 5.003 1.00 0.00 C ATOM 254 O ALA A 14 7.729 -12.092 5.256 1.00 0.00 O ATOM 255 CB ALA A 14 5.723 -13.140 7.260 1.00 0.00 C ATOM 0 H ALA A 14 3.806 -13.779 5.856 1.00 0.00 H new ATOM 0 HA ALA A 14 5.270 -11.413 6.059 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.608 -12.693 7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.866 -12.992 7.917 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.889 -14.207 7.115 1.00 0.00 H new ATOM 261 N PHE A 15 6.491 -13.437 3.945 1.00 0.00 N ATOM 262 CA PHE A 15 7.574 -13.683 3.000 1.00 0.00 C ATOM 263 C PHE A 15 7.473 -12.708 1.830 1.00 0.00 C ATOM 264 O PHE A 15 8.484 -12.280 1.276 1.00 0.00 O ATOM 265 CB PHE A 15 7.507 -15.137 2.504 1.00 0.00 C ATOM 266 CG PHE A 15 7.761 -15.199 1.016 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.043 -14.955 0.511 1.00 0.00 C ATOM 268 CD2 PHE A 15 6.710 -15.503 0.141 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.275 -15.014 -0.868 1.00 0.00 C ATOM 270 CE2 PHE A 15 6.941 -15.563 -1.237 1.00 0.00 C ATOM 271 CZ PHE A 15 8.224 -15.318 -1.743 1.00 0.00 C ATOM 0 H PHE A 15 5.616 -13.910 3.720 1.00 0.00 H new ATOM 0 HA PHE A 15 8.532 -13.528 3.496 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.245 -15.742 3.031 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.528 -15.560 2.730 1.00 0.00 H new ATOM 0 HD1 PHE A 15 9.854 -14.721 1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.721 -15.691 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.264 -14.825 -1.258 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.130 -15.798 -1.911 1.00 0.00 H new ATOM 0 HZ PHE A 15 8.403 -15.363 -2.807 1.00 0.00 H new ATOM 281 N GLN A 16 6.244 -12.357 1.469 1.00 0.00 N ATOM 282 CA GLN A 16 6.015 -11.424 0.373 1.00 0.00 C ATOM 283 C GLN A 16 6.063 -9.991 0.890 1.00 0.00 C ATOM 284 O GLN A 16 6.449 -9.068 0.173 1.00 0.00 O ATOM 285 CB GLN A 16 4.649 -11.692 -0.260 1.00 0.00 C ATOM 286 CG GLN A 16 4.744 -12.900 -1.194 1.00 0.00 C ATOM 287 CD GLN A 16 5.280 -12.466 -2.553 1.00 0.00 C ATOM 288 OE1 GLN A 16 6.145 -13.131 -3.122 1.00 0.00 O ATOM 289 NE2 GLN A 16 4.816 -11.381 -3.109 1.00 0.00 N ATOM 0 H GLN A 16 5.395 -12.702 1.917 1.00 0.00 H new ATOM 0 HA GLN A 16 6.795 -11.562 -0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.907 -11.878 0.517 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.316 -10.815 -0.816 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.399 -13.655 -0.760 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.762 -13.358 -1.310 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.099 -10.832 -2.635 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.170 -11.082 -4.018 1.00 0.00 H new ATOM 298 N CYS A 17 5.664 -9.821 2.144 1.00 0.00 N ATOM 299 CA CYS A 17 5.654 -8.508 2.773 1.00 0.00 C ATOM 300 C CYS A 17 7.062 -8.099 3.195 1.00 0.00 C ATOM 301 O CYS A 17 7.239 -7.163 3.975 1.00 0.00 O ATOM 302 CB CYS A 17 4.742 -8.544 4.000 1.00 0.00 C ATOM 303 SG CYS A 17 3.354 -7.416 3.751 1.00 0.00 S ATOM 0 H CYS A 17 5.342 -10.579 2.746 1.00 0.00 H new ATOM 0 HA CYS A 17 5.283 -7.777 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.376 -9.557 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.301 -8.258 4.891 1.00 0.00 H new ATOM 308 N LYS A 18 8.061 -8.808 2.681 1.00 0.00 N ATOM 309 CA LYS A 18 9.448 -8.506 3.018 1.00 0.00 C ATOM 310 C LYS A 18 10.342 -8.618 1.786 1.00 0.00 C ATOM 311 O LYS A 18 11.322 -7.885 1.650 1.00 0.00 O ATOM 312 CB LYS A 18 9.943 -9.469 4.102 1.00 0.00 C ATOM 313 CG LYS A 18 11.248 -8.940 4.703 1.00 0.00 C ATOM 314 CD LYS A 18 12.397 -9.883 4.340 1.00 0.00 C ATOM 315 CE LYS A 18 13.648 -9.498 5.133 1.00 0.00 C ATOM 316 NZ LYS A 18 13.673 -10.257 6.415 1.00 0.00 N ATOM 0 H LYS A 18 7.939 -9.588 2.036 1.00 0.00 H new ATOM 0 HA LYS A 18 9.495 -7.483 3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.188 -9.574 4.881 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.102 -10.460 3.677 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.454 -7.938 4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.156 -8.862 5.786 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.118 -10.914 4.559 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.601 -9.829 3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.543 -9.716 4.551 1.00 0.00 H new ATOM 0 HE3 LYS A 18 13.651 -8.426 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.522 -9.997 6.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.825 -10.027 6.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.689 -11.277 6.214 1.00 0.00 H new ATOM 330 N HIS A 19 9.998 -9.538 0.890 1.00 0.00 N ATOM 331 CA HIS A 19 10.778 -9.734 -0.326 1.00 0.00 C ATOM 332 C HIS A 19 10.366 -8.721 -1.389 1.00 0.00 C ATOM 333 O HIS A 19 11.194 -7.960 -1.889 1.00 0.00 O ATOM 334 CB HIS A 19 10.572 -11.154 -0.854 1.00 0.00 C ATOM 335 CG HIS A 19 11.035 -12.141 0.184 1.00 0.00 C ATOM 336 ND1 HIS A 19 10.743 -11.989 1.530 1.00 0.00 N ATOM 337 CD2 HIS A 19 11.776 -13.292 0.089 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.299 -13.023 2.185 1.00 0.00 C ATOM 339 NE2 HIS A 19 11.941 -13.848 1.354 1.00 0.00 N ATOM 0 H HIS A 19 9.191 -10.155 0.982 1.00 0.00 H new ATOM 0 HA HIS A 19 11.833 -9.588 -0.092 1.00 0.00 H new ATOM 0 HB2 HIS A 19 9.520 -11.319 -1.086 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.129 -11.295 -1.780 1.00 0.00 H new ATOM 0 HD2 HIS A 19 12.171 -13.704 -0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.234 -13.169 3.253 1.00 0.00 H new ATOM 0 HE2 HIS A 19 12.444 -14.702 1.595 1.00 0.00 H new ATOM 348 N SER A 20 9.081 -8.714 -1.724 1.00 0.00 N ATOM 349 CA SER A 20 8.567 -7.785 -2.723 1.00 0.00 C ATOM 350 C SER A 20 7.966 -6.559 -2.038 1.00 0.00 C ATOM 351 O SER A 20 6.912 -6.642 -1.411 1.00 0.00 O ATOM 352 CB SER A 20 7.504 -8.474 -3.577 1.00 0.00 C ATOM 353 OG SER A 20 8.005 -9.725 -4.031 1.00 0.00 O ATOM 0 H SER A 20 8.380 -9.337 -1.322 1.00 0.00 H new ATOM 0 HA SER A 20 9.389 -7.466 -3.364 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.594 -8.623 -2.996 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.240 -7.845 -4.427 1.00 0.00 H new ATOM 0 HG SER A 20 7.325 -10.171 -4.578 1.00 0.00 H new HETATM 359 N NLE A 21 8.651 -5.423 -2.155 1.00 0.00 N HETATM 360 CA NLE A 21 8.178 -4.189 -1.532 1.00 0.00 C HETATM 361 C NLE A 21 6.808 -3.793 -2.074 1.00 0.00 C HETATM 362 O NLE A 21 5.933 -3.365 -1.324 1.00 0.00 O HETATM 363 CB NLE A 21 9.179 -3.058 -1.788 1.00 0.00 C HETATM 364 CG NLE A 21 9.818 -2.628 -0.464 1.00 0.00 C HETATM 365 CD NLE A 21 10.554 -1.301 -0.659 1.00 0.00 C HETATM 366 CE NLE A 21 10.604 -0.542 0.668 1.00 0.00 C HETATM 0 HG3 NLE A 21 9.052 -2.522 0.304 1.00 0.00 H new HETATM 0 HG2 NLE A 21 10.512 -3.394 -0.118 1.00 0.00 H new HETATM 0 HE3 NLE A 21 9.589 -0.346 1.013 1.00 0.00 H new HETATM 0 HE2 NLE A 21 11.130 -1.142 1.411 1.00 0.00 H new HETATM 0 HE1 NLE A 21 11.129 0.403 0.527 1.00 0.00 H new HETATM 0 HD3 NLE A 21 11.565 -1.484 -1.023 1.00 0.00 H new HETATM 0 HD2 NLE A 21 10.047 -0.700 -1.414 1.00 0.00 H new HETATM 0 HB3 NLE A 21 9.949 -3.391 -2.484 1.00 0.00 H new HETATM 0 HB2 NLE A 21 8.675 -2.211 -2.252 1.00 0.00 H new HETATM 0 HA NLE A 21 8.089 -4.362 -0.460 1.00 0.00 H new ATOM 378 N LYS A 22 6.620 -3.935 -3.376 1.00 0.00 N ATOM 379 CA LYS A 22 5.342 -3.584 -3.978 1.00 0.00 C ATOM 380 C LYS A 22 4.194 -4.029 -3.083 1.00 0.00 C ATOM 381 O LYS A 22 3.062 -3.589 -3.249 1.00 0.00 O ATOM 382 CB LYS A 22 5.205 -4.241 -5.349 1.00 0.00 C ATOM 383 CG LYS A 22 6.200 -5.394 -5.469 1.00 0.00 C ATOM 384 CD LYS A 22 5.685 -6.396 -6.501 1.00 0.00 C ATOM 385 CE LYS A 22 5.722 -5.762 -7.893 1.00 0.00 C ATOM 386 NZ LYS A 22 7.108 -5.303 -8.197 1.00 0.00 N ATOM 0 H LYS A 22 7.322 -4.285 -4.028 1.00 0.00 H new ATOM 0 HA LYS A 22 5.304 -2.501 -4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.188 -4.609 -5.486 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.387 -3.507 -6.134 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.178 -5.017 -5.767 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.328 -5.882 -4.503 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.297 -7.298 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.667 -6.697 -6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.395 -6.484 -8.641 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.031 -4.920 -7.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.229 -5.224 -9.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.271 -4.375 -7.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.792 -5.990 -7.820 1.00 0.00 H new ATOM 400 N TYR A 23 4.484 -4.904 -2.133 1.00 0.00 N ATOM 401 CA TYR A 23 3.446 -5.387 -1.234 1.00 0.00 C ATOM 402 C TYR A 23 3.199 -4.389 -0.100 1.00 0.00 C ATOM 403 O TYR A 23 2.052 -4.060 0.204 1.00 0.00 O ATOM 404 CB TYR A 23 3.840 -6.746 -0.654 1.00 0.00 C ATOM 405 CG TYR A 23 3.423 -7.834 -1.613 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.691 -7.701 -2.980 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.761 -8.973 -1.137 1.00 0.00 C ATOM 408 CE1 TYR A 23 3.300 -8.706 -3.872 1.00 0.00 C ATOM 409 CE2 TYR A 23 2.370 -9.979 -2.030 1.00 0.00 C ATOM 410 CZ TYR A 23 2.639 -9.844 -3.398 1.00 0.00 C ATOM 411 OH TYR A 23 2.252 -10.834 -4.278 1.00 0.00 O ATOM 0 H TYR A 23 5.413 -5.290 -1.965 1.00 0.00 H new ATOM 0 HA TYR A 23 2.525 -5.495 -1.806 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.916 -6.785 -0.486 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.361 -6.894 0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.200 -6.822 -3.347 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.552 -9.076 -0.082 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.509 -8.603 -4.927 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.861 -10.858 -1.664 1.00 0.00 H new ATOM 0 HH TYR A 23 1.807 -11.554 -3.785 1.00 0.00 H new ATOM 421 N ARG A 24 4.275 -3.920 0.531 1.00 0.00 N ATOM 422 CA ARG A 24 4.138 -2.971 1.641 1.00 0.00 C ATOM 423 C ARG A 24 3.833 -1.552 1.153 1.00 0.00 C ATOM 424 O ARG A 24 4.118 -0.582 1.857 1.00 0.00 O ATOM 425 CB ARG A 24 5.410 -2.933 2.507 1.00 0.00 C ATOM 426 CG ARG A 24 6.600 -3.524 1.749 1.00 0.00 C ATOM 427 CD ARG A 24 6.568 -5.051 1.850 1.00 0.00 C ATOM 428 NE ARG A 24 7.865 -5.603 1.479 1.00 0.00 N ATOM 429 CZ ARG A 24 8.949 -5.352 2.203 1.00 0.00 C ATOM 430 NH1 ARG A 24 8.864 -4.618 3.279 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.099 -5.846 1.840 1.00 0.00 N ATOM 0 H ARG A 24 5.235 -4.174 0.300 1.00 0.00 H new ATOM 0 HA ARG A 24 3.298 -3.326 2.239 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.630 -1.905 2.794 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.245 -3.492 3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.566 -3.218 0.703 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.533 -3.142 2.163 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.313 -5.351 2.866 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.793 -5.451 1.196 1.00 0.00 H new ATOM 0 HE ARG A 24 7.941 -6.192 0.650 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.963 -4.236 3.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.699 -4.427 3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.164 -6.424 1.002 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.934 -5.655 2.394 1.00 0.00 H new ATOM 445 N LEU A 25 3.249 -1.420 -0.035 1.00 0.00 N ATOM 446 CA LEU A 25 2.922 -0.087 -0.546 1.00 0.00 C ATOM 447 C LEU A 25 2.233 -0.145 -1.910 1.00 0.00 C ATOM 448 O LEU A 25 2.400 0.756 -2.732 1.00 0.00 O ATOM 449 CB LEU A 25 4.194 0.757 -0.655 1.00 0.00 C ATOM 450 CG LEU A 25 5.314 -0.075 -1.284 1.00 0.00 C ATOM 451 CD1 LEU A 25 5.862 0.652 -2.515 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.442 -0.269 -0.267 1.00 0.00 C ATOM 0 H LEU A 25 2.997 -2.194 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 25 2.228 0.369 0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.003 1.643 -1.260 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.497 1.104 0.333 1.00 0.00 H new ATOM 0 HG LEU A 25 4.919 -1.047 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.660 0.059 -2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.062 0.791 -3.242 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.255 1.624 -2.218 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.239 -0.862 -0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.836 0.703 0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.055 -0.787 0.611 1.00 0.00 H new ATOM 464 N SER A 26 1.453 -1.193 -2.149 1.00 0.00 N ATOM 465 CA SER A 26 0.749 -1.328 -3.414 1.00 0.00 C ATOM 466 C SER A 26 -0.404 -2.304 -3.285 1.00 0.00 C ATOM 467 O SER A 26 -1.574 -1.926 -3.341 1.00 0.00 O ATOM 468 CB SER A 26 1.702 -1.835 -4.488 1.00 0.00 C ATOM 469 OG SER A 26 3.042 -1.553 -4.105 1.00 0.00 O ATOM 0 H SER A 26 1.294 -1.954 -1.489 1.00 0.00 H new ATOM 0 HA SER A 26 0.361 -0.348 -3.691 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.571 -2.908 -4.628 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.478 -1.359 -5.442 1.00 0.00 H new ATOM 0 HG SER A 26 3.264 -2.059 -3.296 1.00 0.00 H new ATOM 475 N PHE A 27 -0.051 -3.566 -3.135 1.00 0.00 N ATOM 476 CA PHE A 27 -1.039 -4.624 -3.023 1.00 0.00 C ATOM 477 C PHE A 27 -1.501 -4.805 -1.582 1.00 0.00 C ATOM 478 O PHE A 27 -2.692 -4.952 -1.322 1.00 0.00 O ATOM 479 CB PHE A 27 -0.434 -5.918 -3.542 1.00 0.00 C ATOM 480 CG PHE A 27 -0.029 -5.729 -4.980 1.00 0.00 C ATOM 481 CD1 PHE A 27 -1.002 -5.717 -5.988 1.00 0.00 C ATOM 482 CD2 PHE A 27 1.319 -5.572 -5.305 1.00 0.00 C ATOM 483 CE1 PHE A 27 -0.620 -5.545 -7.324 1.00 0.00 C ATOM 484 CE2 PHE A 27 1.701 -5.401 -6.638 1.00 0.00 C ATOM 485 CZ PHE A 27 0.733 -5.388 -7.649 1.00 0.00 C ATOM 0 H PHE A 27 0.917 -3.885 -3.088 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.912 -4.352 -3.616 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.432 -6.196 -2.941 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.155 -6.731 -3.458 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -2.045 -5.840 -5.735 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.067 -5.583 -4.526 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.368 -5.533 -8.103 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.744 -5.279 -6.889 1.00 0.00 H new ATOM 0 HZ PHE A 27 1.029 -5.257 -8.679 1.00 0.00 H new ATOM 495 N CYS A 28 -0.560 -4.788 -0.645 1.00 0.00 N ATOM 496 CA CYS A 28 -0.911 -4.944 0.759 1.00 0.00 C ATOM 497 C CYS A 28 -0.905 -3.584 1.448 1.00 0.00 C ATOM 498 O CYS A 28 -0.089 -3.322 2.331 1.00 0.00 O ATOM 499 CB CYS A 28 0.066 -5.894 1.459 1.00 0.00 C ATOM 500 SG CYS A 28 0.471 -7.283 0.364 1.00 0.00 S ATOM 0 H CYS A 28 0.436 -4.670 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.911 -5.373 0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.975 -5.358 1.732 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.375 -6.266 2.384 1.00 0.00 H new ATOM 505 N ARG A 29 -1.816 -2.718 1.015 1.00 0.00 N ATOM 506 CA ARG A 29 -1.919 -1.369 1.564 1.00 0.00 C ATOM 507 C ARG A 29 -2.531 -1.372 2.962 1.00 0.00 C ATOM 508 O ARG A 29 -3.283 -0.462 3.313 1.00 0.00 O ATOM 509 CB ARG A 29 -2.785 -0.507 0.646 1.00 0.00 C ATOM 510 CG ARG A 29 -2.316 -0.660 -0.801 1.00 0.00 C ATOM 511 CD ARG A 29 -2.091 0.724 -1.417 1.00 0.00 C ATOM 512 NE ARG A 29 -1.353 1.575 -0.489 1.00 0.00 N ATOM 513 CZ ARG A 29 -1.563 2.887 -0.441 1.00 0.00 C ATOM 514 NH1 ARG A 29 -2.423 3.442 -1.249 1.00 0.00 N ATOM 515 NH2 ARG A 29 -0.906 3.621 0.416 1.00 0.00 N ATOM 0 H ARG A 29 -2.496 -2.927 0.284 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.910 -0.962 1.632 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.830 -0.804 0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.724 0.538 0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.393 -1.239 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.059 -1.210 -1.379 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.539 0.629 -2.352 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.050 1.183 -1.659 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.663 1.155 0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -2.936 2.869 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.583 4.449 -1.211 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -0.232 3.188 1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.066 4.628 0.454 1.00 0.00 H new ATOM 529 N LYS A 30 -2.213 -2.383 3.759 1.00 0.00 N ATOM 530 CA LYS A 30 -2.754 -2.454 5.114 1.00 0.00 C ATOM 531 C LYS A 30 -2.199 -3.653 5.868 1.00 0.00 C ATOM 532 O LYS A 30 -1.801 -3.544 7.029 1.00 0.00 O ATOM 533 CB LYS A 30 -4.279 -2.545 5.062 1.00 0.00 C ATOM 534 CG LYS A 30 -4.706 -3.803 4.302 1.00 0.00 C ATOM 535 CD LYS A 30 -5.143 -4.875 5.305 1.00 0.00 C ATOM 536 CE LYS A 30 -5.772 -6.053 4.560 1.00 0.00 C ATOM 537 NZ LYS A 30 -5.374 -6.004 3.127 1.00 0.00 N ATOM 0 H LYS A 30 -1.596 -3.153 3.500 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.456 -1.548 5.642 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.684 -2.567 6.074 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.687 -1.660 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.525 -3.570 3.621 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.880 -4.172 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.285 -5.215 5.885 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.859 -4.455 6.012 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.449 -6.993 5.006 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.858 -6.015 4.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.702 -6.866 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.803 -5.171 2.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.338 -5.941 3.056 1.00 0.00 H new ATOM 551 N THR A 31 -2.177 -4.792 5.201 1.00 0.00 N ATOM 552 CA THR A 31 -1.672 -6.016 5.810 1.00 0.00 C ATOM 553 C THR A 31 -0.230 -5.813 6.241 1.00 0.00 C ATOM 554 O THR A 31 0.162 -6.188 7.347 1.00 0.00 O ATOM 555 CB THR A 31 -1.761 -7.175 4.813 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.358 -6.713 3.609 1.00 0.00 O ATOM 557 CG2 THR A 31 -2.611 -8.299 5.407 1.00 0.00 C ATOM 0 H THR A 31 -2.501 -4.899 4.240 1.00 0.00 H new ATOM 0 HA THR A 31 -2.278 -6.257 6.683 1.00 0.00 H new ATOM 0 HB THR A 31 -0.760 -7.553 4.603 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.415 -7.452 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.673 -9.123 4.696 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.154 -8.651 6.332 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.613 -7.925 5.617 1.00 0.00 H new ATOM 565 N CYS A 32 0.550 -5.198 5.363 1.00 0.00 N ATOM 566 CA CYS A 32 1.945 -4.923 5.658 1.00 0.00 C ATOM 567 C CYS A 32 2.037 -3.777 6.652 1.00 0.00 C ATOM 568 O CYS A 32 3.127 -3.303 6.973 1.00 0.00 O ATOM 569 CB CYS A 32 2.682 -4.544 4.373 1.00 0.00 C ATOM 570 SG CYS A 32 4.131 -5.605 4.177 1.00 0.00 S ATOM 0 H CYS A 32 0.240 -4.882 4.444 1.00 0.00 H new ATOM 0 HA CYS A 32 2.404 -5.815 6.085 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.019 -4.653 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.986 -3.498 4.410 1.00 0.00 H new ATOM 575 N GLY A 33 0.880 -3.326 7.123 1.00 0.00 N ATOM 576 CA GLY A 33 0.839 -2.221 8.067 1.00 0.00 C ATOM 577 C GLY A 33 1.568 -1.021 7.485 1.00 0.00 C ATOM 578 O GLY A 33 2.257 -0.291 8.199 1.00 0.00 O ATOM 0 H GLY A 33 -0.032 -3.705 6.869 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.195 -1.958 8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.301 -2.517 9.009 1.00 0.00 H new ATOM 582 N THR A 34 1.422 -0.832 6.176 1.00 0.00 N ATOM 583 CA THR A 34 2.086 0.279 5.499 1.00 0.00 C ATOM 584 C THR A 34 1.113 1.424 5.237 1.00 0.00 C ATOM 585 O THR A 34 1.482 2.594 5.325 1.00 0.00 O ATOM 586 CB THR A 34 2.683 -0.200 4.174 1.00 0.00 C ATOM 587 OG1 THR A 34 3.350 0.882 3.538 1.00 0.00 O ATOM 588 CG2 THR A 34 1.570 -0.721 3.267 1.00 0.00 C ATOM 0 H THR A 34 0.857 -1.426 5.569 1.00 0.00 H new ATOM 0 HA THR A 34 2.881 0.645 6.149 1.00 0.00 H new ATOM 0 HB THR A 34 3.394 -1.003 4.366 1.00 0.00 H new ATOM 0 HG1 THR A 34 4.088 0.537 2.993 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.998 -1.061 2.324 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.062 -1.552 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.855 0.078 3.073 1.00 0.00 H new ATOM 596 N CYS A 35 -0.129 1.082 4.911 1.00 0.00 N ATOM 597 CA CYS A 35 -1.141 2.095 4.634 1.00 0.00 C ATOM 598 C CYS A 35 -0.500 3.340 4.028 1.00 0.00 C ATOM 599 O CYS A 35 -0.232 3.384 2.826 1.00 0.00 O ATOM 600 CB CYS A 35 -1.873 2.473 5.921 1.00 0.00 C ATOM 601 SG CYS A 35 -3.031 3.823 5.583 1.00 0.00 S ATOM 0 H CYS A 35 -0.457 0.119 4.833 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.854 1.681 3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.409 1.609 6.314 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.156 2.777 6.684 1.00 0.00 H new HETATM 606 N NH2 A 36 -0.237 4.364 4.793 1.00 0.00 N TER 609 NH2 A 36