USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=14 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+ 166:sc= 1.23 (180deg=-0.593) USER MOD Set 1.2: A 31 THR OG1 : rot 180:sc= -0.0453 USER MOD Set 2.1: A 16 GLN :FLIP amide:sc= -4.9! C(o=-9.2!,f=-4.3!) USER MOD Set 2.2: A 20 SER OG : rot 179:sc= -0.465! USER MOD Set 2.3: A 22 LYS NZ :NH3+ 167:sc= 1.06 (180deg=0.525) USER MOD Single : A 0 PFX N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 70:sc= 1.04 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.505 (180deg=-1.29) USER MOD Single : A 10 SER OG : rot 4:sc= 1.01 USER MOD Single : A 13 THR OG1 : rot -120:sc= 0.418 USER MOD Single : A 18 LYS NZ :NH3+ -122:sc= 0.162 (180deg=-0.012) USER MOD Single : A 19 HIS : no HD1:sc= -5.18! C(o=-5.2!,f=-9.8!) USER MOD Single : A 23 TYR OH : rot -79:sc= 0.356 USER MOD Single : A 26 SER OG : rot 28:sc= 1.01 USER MOD Single : A 34 THR OG1 : rot 176:sc= 0.716 USER MOD ----------------------------------------------------------------- HETATM 1 CA PFX A 0 -7.430 13.078 3.012 1.00 0.00 C HETATM 2 N PFX A 0 -7.465 14.484 3.505 1.00 0.00 N HETATM 3 CB PFX A 0 -8.286 12.199 3.927 1.00 0.00 C HETATM 4 CG PFX A 0 -7.500 10.974 4.329 1.00 0.00 C HETATM 5 CD1 PFX A 0 -6.904 10.173 3.350 1.00 0.00 C HETATM 6 CD2 PFX A 0 -7.367 10.641 5.679 1.00 0.00 C HETATM 7 CE1 PFX A 0 -6.174 9.038 3.723 1.00 0.00 C HETATM 8 CE2 PFX A 0 -6.637 9.506 6.052 1.00 0.00 C HETATM 9 CZ PFX A 0 -6.037 8.697 5.077 1.00 0.00 C HETATM 10 PZ PFX A 0 -5.117 7.261 5.549 1.00 0.00 P HETATM 11 O1P PFX A 0 -5.284 7.081 7.059 1.00 0.00 O HETATM 12 O2P PFX A 0 -3.653 7.506 5.178 1.00 0.00 O HETATM 13 O3P PFX A 0 -5.692 6.070 4.782 1.00 0.00 O HETATM 14 CO PFX A 0 -7.969 13.027 1.587 1.00 0.00 C HETATM 15 OC PFX A 0 -9.144 13.307 1.345 1.00 0.00 O HETATM 16 NH PFX A 0 -7.093 12.702 0.642 1.00 0.00 N HETATM 17 C1 PFX A 0 -6.476 13.722 -0.198 1.00 0.00 C HETATM 18 C2 PFX A 0 -5.960 13.100 -1.497 1.00 0.00 C HETATM 19 O3 PFX A 0 -5.699 11.679 -1.284 1.00 0.00 O HETATM 20 C4 PFX A 0 -4.720 11.167 -2.243 1.00 0.00 C HETATM 21 C5 PFX A 0 -5.123 9.755 -2.672 1.00 0.00 C HETATM 22 O6 PFX A 0 -4.219 8.785 -2.061 1.00 0.00 O HETATM 23 C7 PFX A 0 -4.753 7.429 -2.172 1.00 0.00 C HETATM 24 C PFX A 0 -4.601 6.940 -3.609 1.00 0.00 C HETATM 25 O PFX A 0 -5.383 6.114 -4.081 1.00 0.00 O HETATM 0 HNH PFX A 0 -6.848 11.722 0.502 1.00 0.00 H new HETATM 0 HE2 PFX A 0 -6.535 9.250 7.107 1.00 0.00 H new HETATM 0 HE1 PFX A 0 -5.710 8.416 2.958 1.00 0.00 H new HETATM 0 HD2 PFX A 0 -7.832 11.265 6.442 1.00 0.00 H new HETATM 0 HD1 PFX A 0 -7.008 10.432 2.296 1.00 0.00 H new HETATM 0 HA PFX A 0 -6.404 12.710 3.019 1.00 0.00 H new HETATM 0 H3N PFX A 0 -6.895 15.072 2.897 1.00 0.00 H new HETATM 0 H2N PFX A 0 -8.427 14.823 3.500 1.00 0.00 H new HETATM 0 H2B PFX A 0 -8.584 12.760 4.813 1.00 0.00 H new HETATM 0 H27 PFX A 0 -4.225 6.761 -1.491 1.00 0.00 H new HETATM 0 H25 PFX A 0 -6.150 9.551 -2.371 1.00 0.00 H new HETATM 0 H24 PFX A 0 -4.668 11.823 -3.112 1.00 0.00 H new HETATM 0 H22 PFX A 0 -6.694 13.231 -2.292 1.00 0.00 H new HETATM 0 H21 PFX A 0 -7.201 14.504 -0.424 1.00 0.00 H new HETATM 0 H1N PFX A 0 -7.097 14.521 4.455 1.00 0.00 H new HETATM 0 H1B PFX A 0 -9.201 11.904 3.414 1.00 0.00 H new HETATM 0 H17 PFX A 0 -5.803 7.415 -1.881 1.00 0.00 H new HETATM 0 H15 PFX A 0 -5.086 9.669 -3.758 1.00 0.00 H new HETATM 0 H14 PFX A 0 -3.727 11.154 -1.794 1.00 0.00 H new HETATM 0 H12 PFX A 0 -5.049 13.604 -1.818 1.00 0.00 H new HETATM 0 H11 PFX A 0 -5.654 14.196 0.338 1.00 0.00 H new ATOM 47 N ARG A 1 -3.331 7.037 -3.991 1.00 0.00 N ATOM 48 CA ARG A 1 -2.778 6.153 -5.012 1.00 0.00 C ATOM 49 C ARG A 1 -1.888 5.081 -4.389 1.00 0.00 C ATOM 50 O ARG A 1 -1.928 3.918 -4.791 1.00 0.00 O ATOM 51 CB ARG A 1 -1.963 6.974 -6.014 1.00 0.00 C ATOM 52 CG ARG A 1 -1.699 6.141 -7.271 1.00 0.00 C ATOM 53 CD ARG A 1 -2.996 5.986 -8.066 1.00 0.00 C ATOM 54 NE ARG A 1 -2.825 6.507 -9.420 1.00 0.00 N ATOM 55 CZ ARG A 1 -3.800 7.174 -10.032 1.00 0.00 C ATOM 56 NH1 ARG A 1 -4.938 7.375 -9.426 1.00 0.00 N ATOM 57 NH2 ARG A 1 -3.619 7.626 -11.243 1.00 0.00 N ATOM 0 H ARG A 1 -2.669 7.714 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.606 5.659 -5.521 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.502 7.885 -6.276 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.019 7.281 -5.564 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.939 6.623 -7.886 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.311 5.161 -6.995 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.282 4.935 -8.107 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.804 6.517 -7.564 1.00 0.00 H new ATOM 0 HE ARG A 1 -1.941 6.356 -9.906 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.082 7.020 -8.481 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -5.684 7.887 -9.898 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -2.731 7.468 -11.719 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.366 8.138 -11.713 1.00 0.00 H new ATOM 71 N SER A 2 -1.078 5.481 -3.414 1.00 0.00 N ATOM 72 CA SER A 2 -0.173 4.547 -2.752 1.00 0.00 C ATOM 73 C SER A 2 -0.854 3.872 -1.565 1.00 0.00 C ATOM 74 O SER A 2 -0.221 3.621 -0.539 1.00 0.00 O ATOM 75 CB SER A 2 1.072 5.289 -2.266 1.00 0.00 C ATOM 76 OG SER A 2 0.899 5.647 -0.902 1.00 0.00 O ATOM 0 H SER A 2 -1.029 6.439 -3.066 1.00 0.00 H new ATOM 0 HA SER A 2 0.110 3.780 -3.473 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.954 4.658 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.238 6.181 -2.870 1.00 0.00 H new ATOM 0 HG SER A 2 0.923 4.840 -0.346 1.00 0.00 H new ATOM 82 N CYS A 3 -2.143 3.577 -1.708 1.00 0.00 N ATOM 83 CA CYS A 3 -2.887 2.928 -0.634 1.00 0.00 C ATOM 84 C CYS A 3 -4.158 2.273 -1.170 1.00 0.00 C ATOM 85 O CYS A 3 -5.267 2.746 -0.920 1.00 0.00 O ATOM 86 CB CYS A 3 -3.252 3.953 0.442 1.00 0.00 C ATOM 87 SG CYS A 3 -1.743 4.527 1.263 1.00 0.00 S ATOM 0 H CYS A 3 -2.689 3.774 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.254 2.154 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.778 4.796 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.928 3.506 1.171 1.00 0.00 H new ATOM 92 N ILE A 4 -3.988 1.179 -1.906 1.00 0.00 N ATOM 93 CA ILE A 4 -5.124 0.460 -2.472 1.00 0.00 C ATOM 94 C ILE A 4 -4.776 -1.013 -2.655 1.00 0.00 C ATOM 95 O ILE A 4 -3.745 -1.343 -3.241 1.00 0.00 O ATOM 96 CB ILE A 4 -5.498 1.056 -3.829 1.00 0.00 C ATOM 97 CG1 ILE A 4 -4.269 1.740 -4.435 1.00 0.00 C ATOM 98 CG2 ILE A 4 -6.620 2.079 -3.652 1.00 0.00 C ATOM 99 CD1 ILE A 4 -4.489 1.969 -5.932 1.00 0.00 C ATOM 0 H ILE A 4 -3.078 0.772 -2.124 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.967 0.552 -1.787 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.840 0.263 -4.493 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.087 2.691 -3.935 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.384 1.123 -4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.884 2.501 -4.622 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -7.493 1.590 -3.220 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -6.284 2.876 -2.988 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.612 2.456 -6.358 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.649 1.011 -6.427 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.363 2.603 -6.078 1.00 0.00 H new ATOM 111 N ASP A 5 -5.636 -1.899 -2.161 1.00 0.00 N ATOM 112 CA ASP A 5 -5.387 -3.330 -2.298 1.00 0.00 C ATOM 113 C ASP A 5 -6.003 -3.859 -3.582 1.00 0.00 C ATOM 114 O ASP A 5 -6.934 -3.271 -4.132 1.00 0.00 O ATOM 115 CB ASP A 5 -5.967 -4.103 -1.113 1.00 0.00 C ATOM 116 CG ASP A 5 -7.307 -3.500 -0.701 1.00 0.00 C ATOM 117 OD1 ASP A 5 -7.295 -2.526 0.033 1.00 0.00 O ATOM 118 OD2 ASP A 5 -8.326 -4.021 -1.125 1.00 0.00 O ATOM 0 H ASP A 5 -6.497 -1.657 -1.670 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.307 -3.474 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.098 -5.151 -1.381 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.272 -4.073 -0.274 1.00 0.00 H new ATOM 123 N THR A 6 -5.476 -4.980 -4.047 1.00 0.00 N ATOM 124 CA THR A 6 -5.968 -5.607 -5.261 1.00 0.00 C ATOM 125 C THR A 6 -6.086 -7.107 -5.047 1.00 0.00 C ATOM 126 O THR A 6 -6.353 -7.862 -5.982 1.00 0.00 O ATOM 127 CB THR A 6 -4.995 -5.337 -6.411 1.00 0.00 C ATOM 128 OG1 THR A 6 -3.691 -5.755 -6.029 1.00 0.00 O ATOM 129 CG2 THR A 6 -4.976 -3.843 -6.733 1.00 0.00 C ATOM 0 H THR A 6 -4.705 -5.475 -3.600 1.00 0.00 H new ATOM 0 HA THR A 6 -6.946 -5.194 -5.507 1.00 0.00 H new ATOM 0 HB THR A 6 -5.316 -5.890 -7.294 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.065 -5.585 -6.764 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.282 -3.656 -7.552 1.00 0.00 H new ATOM 0 HG22 THR A 6 -5.976 -3.521 -7.024 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.657 -3.285 -5.853 1.00 0.00 H new ATOM 137 N ILE A 7 -5.858 -7.530 -3.800 1.00 0.00 N ATOM 138 CA ILE A 7 -5.906 -8.947 -3.470 1.00 0.00 C ATOM 139 C ILE A 7 -6.264 -9.167 -1.996 1.00 0.00 C ATOM 140 O ILE A 7 -6.050 -8.297 -1.152 1.00 0.00 O ATOM 141 CB ILE A 7 -4.532 -9.570 -3.773 1.00 0.00 C ATOM 142 CG1 ILE A 7 -3.601 -9.449 -2.561 1.00 0.00 C ATOM 143 CG2 ILE A 7 -3.883 -8.857 -4.960 1.00 0.00 C ATOM 144 CD1 ILE A 7 -3.396 -7.977 -2.204 1.00 0.00 C ATOM 0 H ILE A 7 -5.641 -6.916 -3.015 1.00 0.00 H new ATOM 0 HA ILE A 7 -6.680 -9.422 -4.072 1.00 0.00 H new ATOM 0 HB ILE A 7 -4.686 -10.623 -4.007 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.026 -9.982 -1.711 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.641 -9.915 -2.782 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.911 -9.305 -5.167 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.522 -8.956 -5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.753 -7.801 -4.723 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.733 -7.901 -1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.951 -7.456 -3.051 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.358 -7.524 -1.964 1.00 0.00 H new ATOM 156 N PRO A 8 -6.783 -10.322 -1.670 1.00 0.00 N ATOM 157 CA PRO A 8 -7.140 -10.669 -0.266 1.00 0.00 C ATOM 158 C PRO A 8 -5.890 -10.964 0.564 1.00 0.00 C ATOM 159 O PRO A 8 -4.853 -11.341 0.019 1.00 0.00 O ATOM 160 CB PRO A 8 -8.014 -11.917 -0.406 1.00 0.00 C ATOM 161 CG PRO A 8 -7.628 -12.538 -1.709 1.00 0.00 C ATOM 162 CD PRO A 8 -7.098 -11.416 -2.604 1.00 0.00 C ATOM 0 HA PRO A 8 -7.650 -9.855 0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.847 -12.607 0.421 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.072 -11.657 -0.395 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.867 -13.304 -1.560 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.485 -13.027 -2.171 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.214 -11.733 -3.158 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.842 -11.109 -3.339 1.00 0.00 H new ATOM 170 N LYS A 9 -5.988 -10.785 1.875 1.00 0.00 N ATOM 171 CA LYS A 9 -4.849 -11.032 2.754 1.00 0.00 C ATOM 172 C LYS A 9 -4.254 -12.416 2.507 1.00 0.00 C ATOM 173 O LYS A 9 -3.281 -12.807 3.152 1.00 0.00 O ATOM 174 CB LYS A 9 -5.285 -10.925 4.216 1.00 0.00 C ATOM 175 CG LYS A 9 -6.443 -11.890 4.476 1.00 0.00 C ATOM 176 CD LYS A 9 -5.960 -13.054 5.348 1.00 0.00 C ATOM 177 CE LYS A 9 -5.660 -12.556 6.765 1.00 0.00 C ATOM 178 NZ LYS A 9 -6.621 -11.477 7.133 1.00 0.00 N ATOM 0 H LYS A 9 -6.835 -10.473 2.351 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.089 -10.281 2.538 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.448 -11.159 4.874 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.592 -9.904 4.441 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.261 -11.367 4.972 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.833 -12.268 3.531 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.720 -13.835 5.381 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.065 -13.499 4.913 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.735 -13.380 7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.638 -12.180 6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.625 -11.353 8.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.334 -10.587 6.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.575 -11.738 6.812 1.00 0.00 H new ATOM 192 N SER A 10 -4.846 -13.158 1.577 1.00 0.00 N ATOM 193 CA SER A 10 -4.368 -14.500 1.268 1.00 0.00 C ATOM 194 C SER A 10 -3.163 -14.461 0.333 1.00 0.00 C ATOM 195 O SER A 10 -2.566 -15.498 0.040 1.00 0.00 O ATOM 196 CB SER A 10 -5.487 -15.315 0.619 1.00 0.00 C ATOM 197 OG SER A 10 -4.940 -16.501 0.059 1.00 0.00 O ATOM 0 H SER A 10 -5.651 -12.856 1.028 1.00 0.00 H new ATOM 0 HA SER A 10 -4.062 -14.968 2.204 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.247 -15.566 1.360 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.979 -14.727 -0.156 1.00 0.00 H new ATOM 0 HG SER A 10 -3.983 -16.549 0.265 1.00 0.00 H new ATOM 203 N ARG A 11 -2.803 -13.272 -0.140 1.00 0.00 N ATOM 204 CA ARG A 11 -1.664 -13.144 -1.042 1.00 0.00 C ATOM 205 C ARG A 11 -0.505 -12.433 -0.354 1.00 0.00 C ATOM 206 O ARG A 11 0.567 -12.266 -0.936 1.00 0.00 O ATOM 207 CB ARG A 11 -2.073 -12.364 -2.292 1.00 0.00 C ATOM 208 CG ARG A 11 -2.148 -13.313 -3.490 1.00 0.00 C ATOM 209 CD ARG A 11 -0.745 -13.817 -3.836 1.00 0.00 C ATOM 210 NE ARG A 11 -0.643 -15.250 -3.575 1.00 0.00 N ATOM 211 CZ ARG A 11 0.356 -15.970 -4.073 1.00 0.00 C ATOM 212 NH1 ARG A 11 1.270 -15.399 -4.811 1.00 0.00 N ATOM 213 NH2 ARG A 11 0.423 -17.251 -3.826 1.00 0.00 N ATOM 0 H ARG A 11 -3.275 -12.396 0.082 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.340 -14.145 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.039 -11.885 -2.134 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.353 -11.570 -2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.801 -14.155 -3.259 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.582 -12.799 -4.347 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.527 -13.615 -4.885 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.002 -13.279 -3.247 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.351 -15.706 -3.000 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.217 -14.399 -5.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.037 -15.953 -5.193 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.291 -17.698 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.190 -17.805 -4.208 1.00 0.00 H new ATOM 227 N CYS A 12 -0.726 -12.014 0.886 1.00 0.00 N ATOM 228 CA CYS A 12 0.310 -11.319 1.640 1.00 0.00 C ATOM 229 C CYS A 12 0.959 -12.260 2.648 1.00 0.00 C ATOM 230 O CYS A 12 0.443 -12.460 3.749 1.00 0.00 O ATOM 231 CB CYS A 12 -0.293 -10.116 2.367 1.00 0.00 C ATOM 232 SG CYS A 12 0.985 -8.858 2.613 1.00 0.00 S ATOM 0 H CYS A 12 -1.605 -12.142 1.387 1.00 0.00 H new ATOM 0 HA CYS A 12 1.074 -10.973 0.943 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.118 -9.703 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.703 -10.426 3.328 1.00 0.00 H new ATOM 237 N THR A 13 2.096 -12.832 2.265 1.00 0.00 N ATOM 238 CA THR A 13 2.811 -13.749 3.145 1.00 0.00 C ATOM 239 C THR A 13 3.999 -13.047 3.791 1.00 0.00 C ATOM 240 O THR A 13 4.479 -12.029 3.293 1.00 0.00 O ATOM 241 CB THR A 13 3.306 -14.963 2.354 1.00 0.00 C ATOM 242 OG1 THR A 13 4.625 -14.714 1.887 1.00 0.00 O ATOM 243 CG2 THR A 13 2.381 -15.218 1.164 1.00 0.00 C ATOM 0 H THR A 13 2.539 -12.679 1.359 1.00 0.00 H new ATOM 0 HA THR A 13 2.125 -14.081 3.924 1.00 0.00 H new ATOM 0 HB THR A 13 3.306 -15.840 3.001 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.639 -14.758 0.908 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.738 -16.083 0.605 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.370 -15.410 1.524 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.375 -14.343 0.514 1.00 0.00 H new ATOM 251 N ALA A 14 4.472 -13.601 4.901 1.00 0.00 N ATOM 252 CA ALA A 14 5.607 -13.022 5.607 1.00 0.00 C ATOM 253 C ALA A 14 6.848 -13.038 4.720 1.00 0.00 C ATOM 254 O ALA A 14 7.928 -12.620 5.138 1.00 0.00 O ATOM 255 CB ALA A 14 5.880 -13.811 6.887 1.00 0.00 C ATOM 0 H ALA A 14 4.090 -14.445 5.329 1.00 0.00 H new ATOM 0 HA ALA A 14 5.369 -11.989 5.862 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.730 -13.373 7.410 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.001 -13.776 7.530 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.104 -14.847 6.635 1.00 0.00 H new ATOM 261 N PHE A 15 6.684 -13.523 3.495 1.00 0.00 N ATOM 262 CA PHE A 15 7.793 -13.591 2.553 1.00 0.00 C ATOM 263 C PHE A 15 7.635 -12.527 1.468 1.00 0.00 C ATOM 264 O PHE A 15 8.621 -12.014 0.940 1.00 0.00 O ATOM 265 CB PHE A 15 7.854 -14.993 1.927 1.00 0.00 C ATOM 266 CG PHE A 15 8.185 -14.901 0.455 1.00 0.00 C ATOM 267 CD1 PHE A 15 9.476 -14.546 0.048 1.00 0.00 C ATOM 268 CD2 PHE A 15 7.198 -15.170 -0.500 1.00 0.00 C ATOM 269 CE1 PHE A 15 9.781 -14.462 -1.316 1.00 0.00 C ATOM 270 CE2 PHE A 15 7.502 -15.087 -1.863 1.00 0.00 C ATOM 271 CZ PHE A 15 8.792 -14.732 -2.272 1.00 0.00 C ATOM 0 H PHE A 15 5.797 -13.873 3.132 1.00 0.00 H new ATOM 0 HA PHE A 15 8.725 -13.400 3.085 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.606 -15.594 2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 15 6.898 -15.499 2.060 1.00 0.00 H new ATOM 0 HD1 PHE A 15 10.237 -14.337 0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 15 6.201 -15.442 -0.185 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.777 -14.189 -1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.741 -15.297 -2.600 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.026 -14.666 -3.324 1.00 0.00 H new ATOM 281 N GLN A 16 6.387 -12.198 1.145 1.00 0.00 N ATOM 282 CA GLN A 16 6.116 -11.192 0.126 1.00 0.00 C ATOM 283 C GLN A 16 6.189 -9.792 0.727 1.00 0.00 C ATOM 284 O GLN A 16 6.670 -8.856 0.088 1.00 0.00 O ATOM 285 CB GLN A 16 4.726 -11.418 -0.476 1.00 0.00 C ATOM 286 CG GLN A 16 4.845 -12.306 -1.717 1.00 0.00 C ATOM 287 CD GLN A 16 4.958 -11.442 -2.969 1.00 0.00 C ATOM 288 OE1 GLN A 16 5.895 -11.698 -3.842 1.00 0.00 O flip ATOM 289 NE2 GLN A 16 4.175 -10.511 -3.155 1.00 0.00 N flip ATOM 0 H GLN A 16 5.556 -12.609 1.570 1.00 0.00 H new ATOM 0 HA GLN A 16 6.869 -11.281 -0.657 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.072 -11.887 0.259 1.00 0.00 H new ATOM 0 HB3 GLN A 16 4.273 -10.463 -0.741 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.720 -12.951 -1.630 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.975 -12.958 -1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.445 -10.314 -2.471 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.256 -9.936 -3.993 1.00 0.00 H new ATOM 298 N CYS A 17 5.709 -9.658 1.959 1.00 0.00 N ATOM 299 CA CYS A 17 5.724 -8.369 2.637 1.00 0.00 C ATOM 300 C CYS A 17 7.127 -8.046 3.142 1.00 0.00 C ATOM 301 O CYS A 17 7.297 -7.237 4.054 1.00 0.00 O ATOM 302 CB CYS A 17 4.748 -8.387 3.815 1.00 0.00 C ATOM 303 SG CYS A 17 4.670 -6.740 4.561 1.00 0.00 S ATOM 0 H CYS A 17 5.308 -10.421 2.504 1.00 0.00 H new ATOM 0 HA CYS A 17 5.420 -7.602 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.758 -8.691 3.476 1.00 0.00 H new ATOM 0 HB3 CYS A 17 5.070 -9.119 4.556 1.00 0.00 H new ATOM 308 N LYS A 18 8.129 -8.681 2.544 1.00 0.00 N ATOM 309 CA LYS A 18 9.512 -8.451 2.944 1.00 0.00 C ATOM 310 C LYS A 18 10.422 -8.379 1.719 1.00 0.00 C ATOM 311 O LYS A 18 11.382 -7.610 1.695 1.00 0.00 O ATOM 312 CB LYS A 18 9.980 -9.579 3.873 1.00 0.00 C ATOM 313 CG LYS A 18 11.154 -9.104 4.741 1.00 0.00 C ATOM 314 CD LYS A 18 12.470 -9.604 4.140 1.00 0.00 C ATOM 315 CE LYS A 18 13.629 -8.760 4.675 1.00 0.00 C ATOM 316 NZ LYS A 18 13.718 -7.489 3.901 1.00 0.00 N ATOM 0 H LYS A 18 8.011 -9.354 1.786 1.00 0.00 H new ATOM 0 HA LYS A 18 9.566 -7.500 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.156 -9.900 4.509 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.283 -10.444 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.159 -8.016 4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.042 -9.478 5.759 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.623 -10.653 4.394 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.432 -9.541 3.052 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.478 -8.544 5.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.564 -9.314 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.661 -7.411 3.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.993 -7.485 3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.562 -6.682 4.539 1.00 0.00 H new ATOM 330 N HIS A 19 10.111 -9.182 0.706 1.00 0.00 N ATOM 331 CA HIS A 19 10.909 -9.196 -0.517 1.00 0.00 C ATOM 332 C HIS A 19 10.249 -8.345 -1.598 1.00 0.00 C ATOM 333 O HIS A 19 10.923 -7.610 -2.320 1.00 0.00 O ATOM 334 CB HIS A 19 11.070 -10.632 -1.022 1.00 0.00 C ATOM 335 CG HIS A 19 11.618 -11.496 0.081 1.00 0.00 C ATOM 336 ND1 HIS A 19 11.003 -11.594 1.319 1.00 0.00 N ATOM 337 CD2 HIS A 19 12.721 -12.312 0.146 1.00 0.00 C ATOM 338 CE1 HIS A 19 11.731 -12.441 2.069 1.00 0.00 C ATOM 339 NE2 HIS A 19 12.790 -12.907 1.403 1.00 0.00 N ATOM 0 H HIS A 19 9.320 -9.826 0.706 1.00 0.00 H new ATOM 0 HA HIS A 19 11.891 -8.779 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 19 10.108 -11.020 -1.358 1.00 0.00 H new ATOM 0 HB3 HIS A 19 11.740 -10.653 -1.881 1.00 0.00 H new ATOM 0 HD2 HIS A 19 13.427 -12.468 -0.656 1.00 0.00 H new ATOM 0 HE1 HIS A 19 11.488 -12.711 3.086 1.00 0.00 H new ATOM 0 HE2 HIS A 19 13.498 -13.559 1.742 1.00 0.00 H new ATOM 348 N SER A 20 8.927 -8.447 -1.704 1.00 0.00 N ATOM 349 CA SER A 20 8.189 -7.678 -2.700 1.00 0.00 C ATOM 350 C SER A 20 7.855 -6.291 -2.164 1.00 0.00 C ATOM 351 O SER A 20 7.170 -6.154 -1.150 1.00 0.00 O ATOM 352 CB SER A 20 6.899 -8.408 -3.075 1.00 0.00 C ATOM 353 OG SER A 20 7.223 -9.629 -3.727 1.00 0.00 O ATOM 0 H SER A 20 8.349 -9.049 -1.118 1.00 0.00 H new ATOM 0 HA SER A 20 8.815 -7.572 -3.586 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.306 -8.605 -2.182 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.291 -7.783 -3.729 1.00 0.00 H new ATOM 0 HG SER A 20 6.399 -10.111 -3.948 1.00 0.00 H new HETATM 359 N NLE A 21 8.344 -5.263 -2.851 1.00 0.00 N HETATM 360 CA NLE A 21 8.090 -3.890 -2.433 1.00 0.00 C HETATM 361 C NLE A 21 6.665 -3.475 -2.788 1.00 0.00 C HETATM 362 O NLE A 21 5.994 -2.796 -2.011 1.00 0.00 O HETATM 363 CB NLE A 21 9.085 -2.947 -3.112 1.00 0.00 C HETATM 364 CG NLE A 21 9.259 -1.688 -2.259 1.00 0.00 C HETATM 365 CD NLE A 21 10.416 -1.893 -1.280 1.00 0.00 C HETATM 366 CE NLE A 21 11.679 -1.238 -1.841 1.00 0.00 C HETATM 0 HG3 NLE A 21 9.457 -0.827 -2.898 1.00 0.00 H new HETATM 0 HG2 NLE A 21 8.340 -1.475 -1.713 1.00 0.00 H new HETATM 0 HE3 NLE A 21 11.929 -1.692 -2.800 1.00 0.00 H new HETATM 0 HE2 NLE A 21 11.505 -0.171 -1.979 1.00 0.00 H new HETATM 0 HE1 NLE A 21 12.504 -1.383 -1.144 1.00 0.00 H new HETATM 0 HD3 NLE A 21 10.168 -1.460 -0.311 1.00 0.00 H new HETATM 0 HD2 NLE A 21 10.586 -2.958 -1.119 1.00 0.00 H new HETATM 0 HB3 NLE A 21 10.045 -3.447 -3.242 1.00 0.00 H new HETATM 0 HB2 NLE A 21 8.728 -2.679 -4.106 1.00 0.00 H new HETATM 0 HA NLE A 21 8.212 -3.830 -1.352 1.00 0.00 H new ATOM 378 N LYS A 22 6.210 -3.891 -3.966 1.00 0.00 N ATOM 379 CA LYS A 22 4.861 -3.559 -4.413 1.00 0.00 C ATOM 380 C LYS A 22 3.827 -4.278 -3.563 1.00 0.00 C ATOM 381 O LYS A 22 2.736 -4.598 -4.032 1.00 0.00 O ATOM 382 CB LYS A 22 4.683 -3.944 -5.882 1.00 0.00 C ATOM 383 CG LYS A 22 5.128 -5.395 -6.092 1.00 0.00 C ATOM 384 CD LYS A 22 3.929 -6.235 -6.535 1.00 0.00 C ATOM 385 CE LYS A 22 4.418 -7.587 -7.061 1.00 0.00 C ATOM 386 NZ LYS A 22 5.225 -8.266 -6.009 1.00 0.00 N ATOM 0 H LYS A 22 6.750 -4.454 -4.623 1.00 0.00 H new ATOM 0 HA LYS A 22 4.717 -2.484 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.640 -3.827 -6.175 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.268 -3.278 -6.516 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.916 -5.440 -6.844 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.546 -5.796 -5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.247 -6.384 -5.698 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.372 -5.711 -7.311 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.568 -8.209 -7.341 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.018 -7.444 -7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.371 -9.261 -6.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.147 -7.793 -5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.721 -8.219 -5.100 1.00 0.00 H new ATOM 400 N TYR A 23 4.170 -4.522 -2.306 1.00 0.00 N ATOM 401 CA TYR A 23 3.253 -5.192 -1.400 1.00 0.00 C ATOM 402 C TYR A 23 3.082 -4.388 -0.113 1.00 0.00 C ATOM 403 O TYR A 23 1.961 -4.161 0.341 1.00 0.00 O ATOM 404 CB TYR A 23 3.759 -6.599 -1.072 1.00 0.00 C ATOM 405 CG TYR A 23 3.077 -7.605 -1.971 1.00 0.00 C ATOM 406 CD1 TYR A 23 3.365 -7.624 -3.340 1.00 0.00 C ATOM 407 CD2 TYR A 23 2.161 -8.519 -1.436 1.00 0.00 C ATOM 408 CE1 TYR A 23 2.737 -8.556 -4.176 1.00 0.00 C ATOM 409 CE2 TYR A 23 1.533 -9.450 -2.271 1.00 0.00 C ATOM 410 CZ TYR A 23 1.821 -9.470 -3.641 1.00 0.00 C ATOM 411 OH TYR A 23 1.202 -10.389 -4.462 1.00 0.00 O ATOM 0 H TYR A 23 5.068 -4.268 -1.895 1.00 0.00 H new ATOM 0 HA TYR A 23 2.285 -5.270 -1.894 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.839 -6.649 -1.207 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.558 -6.835 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.072 -6.920 -3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.939 -8.505 -0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.959 -8.570 -5.233 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.825 -10.154 -1.858 1.00 0.00 H new ATOM 0 HH TYR A 23 0.471 -9.953 -4.948 1.00 0.00 H new ATOM 421 N ARG A 24 4.198 -3.954 0.466 1.00 0.00 N ATOM 422 CA ARG A 24 4.151 -3.172 1.698 1.00 0.00 C ATOM 423 C ARG A 24 3.655 -1.758 1.412 1.00 0.00 C ATOM 424 O ARG A 24 3.706 -0.886 2.280 1.00 0.00 O ATOM 425 CB ARG A 24 5.543 -3.108 2.334 1.00 0.00 C ATOM 426 CG ARG A 24 6.016 -4.521 2.680 1.00 0.00 C ATOM 427 CD ARG A 24 7.107 -4.946 1.697 1.00 0.00 C ATOM 428 NE ARG A 24 8.169 -3.947 1.664 1.00 0.00 N ATOM 429 CZ ARG A 24 9.351 -4.218 1.121 1.00 0.00 C ATOM 430 NH1 ARG A 24 9.587 -5.402 0.625 1.00 0.00 N ATOM 431 NH2 ARG A 24 10.278 -3.301 1.087 1.00 0.00 N ATOM 0 H ARG A 24 5.137 -4.128 0.107 1.00 0.00 H new ATOM 0 HA ARG A 24 3.461 -3.657 2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.246 -2.637 1.647 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.515 -2.493 3.233 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.399 -4.549 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.179 -5.218 2.635 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.516 -5.913 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.682 -5.069 0.701 1.00 0.00 H new ATOM 0 HE ARG A 24 8.001 -3.024 2.065 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.864 -6.121 0.654 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.495 -5.609 0.208 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.095 -2.376 1.477 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.186 -3.508 0.670 1.00 0.00 H new ATOM 445 N LEU A 25 3.177 -1.537 0.191 1.00 0.00 N ATOM 446 CA LEU A 25 2.675 -0.224 -0.195 1.00 0.00 C ATOM 447 C LEU A 25 1.805 -0.321 -1.446 1.00 0.00 C ATOM 448 O LEU A 25 1.733 0.619 -2.237 1.00 0.00 O ATOM 449 CB LEU A 25 3.845 0.731 -0.458 1.00 0.00 C ATOM 450 CG LEU A 25 4.890 0.043 -1.343 1.00 0.00 C ATOM 451 CD1 LEU A 25 4.505 0.208 -2.814 1.00 0.00 C ATOM 452 CD2 LEU A 25 6.260 0.681 -1.103 1.00 0.00 C ATOM 0 H LEU A 25 3.127 -2.244 -0.542 1.00 0.00 H new ATOM 0 HA LEU A 25 2.068 0.161 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.484 1.637 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.298 1.034 0.486 1.00 0.00 H new ATOM 0 HG LEU A 25 4.932 -1.018 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.249 -0.282 -3.442 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.529 -0.245 -2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.462 1.269 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 25 7.004 0.192 -1.732 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.216 1.742 -1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.537 0.564 -0.055 1.00 0.00 H new ATOM 464 N SER A 26 1.143 -1.463 -1.619 1.00 0.00 N ATOM 465 CA SER A 26 0.280 -1.662 -2.779 1.00 0.00 C ATOM 466 C SER A 26 -0.711 -2.795 -2.527 1.00 0.00 C ATOM 467 O SER A 26 -1.922 -2.575 -2.505 1.00 0.00 O ATOM 468 CB SER A 26 1.123 -1.976 -4.013 1.00 0.00 C ATOM 469 OG SER A 26 1.534 -0.758 -4.620 1.00 0.00 O ATOM 0 H SER A 26 1.187 -2.256 -0.979 1.00 0.00 H new ATOM 0 HA SER A 26 -0.280 -0.743 -2.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.994 -2.568 -3.732 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.546 -2.572 -4.720 1.00 0.00 H new ATOM 0 HG SER A 26 1.595 -0.057 -3.938 1.00 0.00 H new ATOM 475 N PHE A 27 -0.196 -4.007 -2.331 1.00 0.00 N ATOM 476 CA PHE A 27 -1.069 -5.151 -2.076 1.00 0.00 C ATOM 477 C PHE A 27 -1.470 -5.167 -0.607 1.00 0.00 C ATOM 478 O PHE A 27 -2.642 -5.339 -0.273 1.00 0.00 O ATOM 479 CB PHE A 27 -0.372 -6.470 -2.435 1.00 0.00 C ATOM 480 CG PHE A 27 -0.321 -6.637 -3.936 1.00 0.00 C ATOM 481 CD1 PHE A 27 0.206 -5.619 -4.738 1.00 0.00 C ATOM 482 CD2 PHE A 27 -0.794 -7.815 -4.527 1.00 0.00 C ATOM 483 CE1 PHE A 27 0.263 -5.777 -6.125 1.00 0.00 C ATOM 484 CE2 PHE A 27 -0.739 -7.973 -5.917 1.00 0.00 C ATOM 485 CZ PHE A 27 -0.211 -6.954 -6.717 1.00 0.00 C ATOM 0 H PHE A 27 0.801 -4.221 -2.343 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.956 -5.053 -2.702 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.638 -6.480 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -0.906 -7.307 -1.986 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.570 -4.709 -4.284 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.202 -8.602 -3.910 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.673 -4.990 -6.741 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.104 -8.882 -6.372 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.169 -7.075 -7.789 1.00 0.00 H new ATOM 495 N CYS A 28 -0.486 -4.973 0.265 1.00 0.00 N ATOM 496 CA CYS A 28 -0.742 -4.953 1.699 1.00 0.00 C ATOM 497 C CYS A 28 -0.510 -3.553 2.259 1.00 0.00 C ATOM 498 O CYS A 28 0.243 -3.375 3.216 1.00 0.00 O ATOM 499 CB CYS A 28 0.173 -5.950 2.415 1.00 0.00 C ATOM 500 SG CYS A 28 0.478 -7.374 1.340 1.00 0.00 S ATOM 0 H CYS A 28 0.490 -4.828 0.005 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.781 -5.237 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.116 -5.470 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.288 -6.277 3.347 1.00 0.00 H new ATOM 505 N ARG A 29 -1.162 -2.565 1.653 1.00 0.00 N ATOM 506 CA ARG A 29 -1.015 -1.182 2.099 1.00 0.00 C ATOM 507 C ARG A 29 -1.734 -0.973 3.431 1.00 0.00 C ATOM 508 O ARG A 29 -2.283 0.095 3.693 1.00 0.00 O ATOM 509 CB ARG A 29 -1.566 -0.203 1.048 1.00 0.00 C ATOM 510 CG ARG A 29 -2.407 -0.947 0.002 1.00 0.00 C ATOM 511 CD ARG A 29 -3.653 -1.534 0.668 1.00 0.00 C ATOM 512 NE ARG A 29 -3.876 -0.886 1.954 1.00 0.00 N ATOM 513 CZ ARG A 29 -4.547 0.260 2.042 1.00 0.00 C ATOM 514 NH1 ARG A 29 -5.098 0.777 0.977 1.00 0.00 N ATOM 515 NH2 ARG A 29 -4.654 0.864 3.192 1.00 0.00 N ATOM 0 H ARG A 29 -1.791 -2.693 0.860 1.00 0.00 H new ATOM 0 HA ARG A 29 0.048 -0.983 2.233 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.174 0.558 1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.741 0.314 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.697 -0.266 -0.798 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.818 -1.742 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.521 -1.394 0.024 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.530 -2.608 0.808 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.511 -1.319 2.802 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.014 0.303 0.078 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.612 1.655 1.044 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.224 0.458 4.023 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.168 1.742 3.261 1.00 0.00 H new ATOM 529 N LYS A 30 -1.722 -2.009 4.267 1.00 0.00 N ATOM 530 CA LYS A 30 -2.374 -1.944 5.574 1.00 0.00 C ATOM 531 C LYS A 30 -2.104 -3.217 6.363 1.00 0.00 C ATOM 532 O LYS A 30 -1.741 -3.172 7.538 1.00 0.00 O ATOM 533 CB LYS A 30 -3.882 -1.776 5.403 1.00 0.00 C ATOM 534 CG LYS A 30 -4.396 -2.791 4.381 1.00 0.00 C ATOM 535 CD LYS A 30 -5.200 -3.873 5.100 1.00 0.00 C ATOM 536 CE LYS A 30 -5.872 -4.774 4.067 1.00 0.00 C ATOM 537 NZ LYS A 30 -4.845 -5.303 3.125 1.00 0.00 N ATOM 0 H LYS A 30 -1.270 -2.901 4.064 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.970 -1.088 6.115 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.385 -1.920 6.359 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -4.110 -0.763 5.072 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.019 -2.292 3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.559 -3.240 3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.545 -4.462 5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.951 -3.416 5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.383 -5.598 4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.630 -4.214 3.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.249 -6.090 2.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.546 -4.547 2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.022 -5.642 3.663 1.00 0.00 H new ATOM 551 N THR A 31 -2.288 -4.350 5.703 1.00 0.00 N ATOM 552 CA THR A 31 -2.067 -5.643 6.337 1.00 0.00 C ATOM 553 C THR A 31 -0.704 -5.671 7.019 1.00 0.00 C ATOM 554 O THR A 31 -0.518 -6.347 8.031 1.00 0.00 O ATOM 555 CB THR A 31 -2.143 -6.752 5.284 1.00 0.00 C ATOM 556 OG1 THR A 31 -2.394 -6.170 4.013 1.00 0.00 O ATOM 557 CG2 THR A 31 -3.272 -7.722 5.633 1.00 0.00 C ATOM 0 H THR A 31 -2.589 -4.402 4.730 1.00 0.00 H new ATOM 0 HA THR A 31 -2.839 -5.804 7.090 1.00 0.00 H new ATOM 0 HB THR A 31 -1.199 -7.297 5.261 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.442 -6.875 3.334 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.321 -8.509 4.880 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.081 -8.166 6.610 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.220 -7.184 5.658 1.00 0.00 H new ATOM 565 N CYS A 32 0.243 -4.925 6.461 1.00 0.00 N ATOM 566 CA CYS A 32 1.586 -4.862 7.023 1.00 0.00 C ATOM 567 C CYS A 32 1.772 -3.565 7.797 1.00 0.00 C ATOM 568 O CYS A 32 2.897 -3.135 8.052 1.00 0.00 O ATOM 569 CB CYS A 32 2.626 -4.952 5.905 1.00 0.00 C ATOM 570 SG CYS A 32 2.851 -6.685 5.437 1.00 0.00 S ATOM 0 H CYS A 32 0.106 -4.358 5.624 1.00 0.00 H new ATOM 0 HA CYS A 32 1.720 -5.702 7.704 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.301 -4.370 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.573 -4.527 6.238 1.00 0.00 H new ATOM 575 N GLY A 33 0.656 -2.947 8.167 1.00 0.00 N ATOM 576 CA GLY A 33 0.699 -1.696 8.912 1.00 0.00 C ATOM 577 C GLY A 33 1.554 -0.672 8.181 1.00 0.00 C ATOM 578 O GLY A 33 2.290 0.096 8.800 1.00 0.00 O ATOM 0 H GLY A 33 -0.283 -3.290 7.965 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.311 -1.308 9.043 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.104 -1.873 9.908 1.00 0.00 H new ATOM 582 N THR A 34 1.452 -0.667 6.857 1.00 0.00 N ATOM 583 CA THR A 34 2.225 0.265 6.046 1.00 0.00 C ATOM 584 C THR A 34 1.432 1.545 5.793 1.00 0.00 C ATOM 585 O THR A 34 1.925 2.647 6.035 1.00 0.00 O ATOM 586 CB THR A 34 2.602 -0.383 4.710 1.00 0.00 C ATOM 587 OG1 THR A 34 2.667 0.616 3.702 1.00 0.00 O ATOM 588 CG2 THR A 34 1.553 -1.428 4.325 1.00 0.00 C ATOM 0 H THR A 34 0.846 -1.293 6.326 1.00 0.00 H new ATOM 0 HA THR A 34 3.134 0.519 6.591 1.00 0.00 H new ATOM 0 HB THR A 34 3.573 -0.869 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.964 0.212 2.860 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.827 -1.885 3.374 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.505 -2.196 5.097 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.579 -0.948 4.230 1.00 0.00 H new ATOM 596 N CYS A 35 0.203 1.394 5.309 1.00 0.00 N ATOM 597 CA CYS A 35 -0.643 2.551 5.033 1.00 0.00 C ATOM 598 C CYS A 35 -2.027 2.361 5.639 1.00 0.00 C ATOM 599 O CYS A 35 -2.894 1.729 5.038 1.00 0.00 O ATOM 600 CB CYS A 35 -0.774 2.761 3.525 1.00 0.00 C ATOM 601 SG CYS A 35 -2.014 4.042 3.204 1.00 0.00 S ATOM 0 H CYS A 35 -0.226 0.492 5.101 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.177 3.428 5.482 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.187 3.055 3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.064 1.829 3.040 1.00 0.00 H new HETATM 606 N NH2 A 36 -2.287 2.879 6.805 1.00 0.00 N TER 609 NH2 A 36