USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 288 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 2 THR OG1 : rot -175:sc= -2.84! USER MOD Set 1.2: A 3 THR OG1 : rot -22:sc= -0.0252! USER MOD Single : A 1 CYS N :NH3+ 153:sc= -19.2! (180deg=-21!) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.465 F(o=-2.4!,f=-0.47) USER MOD Single : A 11 LYS NZ :NH3+ 148:sc= -9.86! (180deg=-10.9!) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -2.38 (180deg=-2.56!) USER MOD Single : A 17 THR OG1 : rot -15:sc= 0.473 USER MOD Single : A 18 THR OG1 : rot 22:sc= 0.35 USER MOD Single : A 21 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.111) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.261! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 118:sc= 0.0593 USER MOD Single : A 27 HIS : no HD1:sc= -25.1! C(o=-25!,f=-31!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 69:sc= 0.318 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.279 -3.949 6.271 1.00 0.00 N ATOM 2 CA CYS A 1 -0.503 -4.597 5.227 1.00 0.00 C ATOM 3 C CYS A 1 -1.433 -5.528 4.446 1.00 0.00 C ATOM 4 O CYS A 1 -2.654 -5.430 4.560 1.00 0.00 O ATOM 5 CB CYS A 1 0.704 -5.343 5.799 1.00 0.00 C ATOM 6 SG CYS A 1 2.121 -5.503 4.653 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.653 -3.695 7.062 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.722 -3.089 5.891 1.00 0.00 H new ATOM 0 H3 CYS A 1 -2.018 -4.599 6.608 1.00 0.00 H new ATOM 0 HA CYS A 1 -0.094 -3.844 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.039 -4.827 6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.386 -6.340 6.103 1.00 0.00 H new ATOM 11 N THR A 2 -0.820 -6.409 3.670 1.00 0.00 N ATOM 12 CA THR A 2 -1.578 -7.357 2.871 1.00 0.00 C ATOM 13 C THR A 2 -0.679 -8.508 2.416 1.00 0.00 C ATOM 14 O THR A 2 -1.157 -9.479 1.828 1.00 0.00 O ATOM 15 CB THR A 2 -2.219 -6.592 1.713 1.00 0.00 C ATOM 16 OG1 THR A 2 -1.463 -6.988 0.573 1.00 0.00 O ATOM 17 CG2 THR A 2 -1.986 -5.082 1.807 1.00 0.00 C ATOM 0 H THR A 2 0.193 -6.487 3.577 1.00 0.00 H new ATOM 0 HA THR A 2 -2.375 -7.819 3.454 1.00 0.00 H new ATOM 0 HB THR A 2 -3.290 -6.794 1.695 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.761 -6.479 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.462 -4.587 0.960 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.414 -4.705 2.736 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.915 -4.877 1.792 1.00 0.00 H new ATOM 25 N THR A 3 0.606 -8.363 2.702 1.00 0.00 N ATOM 26 CA THR A 3 1.576 -9.378 2.329 1.00 0.00 C ATOM 27 C THR A 3 2.828 -9.268 3.202 1.00 0.00 C ATOM 28 O THR A 3 2.906 -9.886 4.262 1.00 0.00 O ATOM 29 CB THR A 3 1.863 -9.232 0.833 1.00 0.00 C ATOM 30 OG1 THR A 3 0.599 -9.453 0.214 1.00 0.00 O ATOM 31 CG2 THR A 3 2.746 -10.358 0.293 1.00 0.00 C ATOM 0 H THR A 3 0.998 -7.557 3.188 1.00 0.00 H new ATOM 0 HA THR A 3 1.185 -10.380 2.503 1.00 0.00 H new ATOM 0 HB THR A 3 2.347 -8.273 0.648 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.023 -9.964 0.820 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.919 -10.206 -0.772 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.701 -10.356 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.249 -11.316 0.447 1.00 0.00 H new ATOM 39 N GLY A 4 3.775 -8.476 2.723 1.00 0.00 N ATOM 40 CA GLY A 4 5.020 -8.276 3.446 1.00 0.00 C ATOM 41 C GLY A 4 5.277 -6.788 3.692 1.00 0.00 C ATOM 42 O GLY A 4 4.571 -6.153 4.473 1.00 0.00 O ATOM 0 H GLY A 4 3.706 -7.965 1.843 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.981 -8.804 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.847 -8.703 2.879 1.00 0.00 H new ATOM 46 N PRO A 5 6.320 -6.262 2.994 1.00 0.00 N ATOM 47 CA PRO A 5 6.679 -4.861 3.127 1.00 0.00 C ATOM 48 C PRO A 5 5.684 -3.966 2.387 1.00 0.00 C ATOM 49 O PRO A 5 5.856 -2.748 2.339 1.00 0.00 O ATOM 50 CB PRO A 5 8.092 -4.763 2.577 1.00 0.00 C ATOM 51 CG PRO A 5 8.297 -6.010 1.731 1.00 0.00 C ATOM 52 CD PRO A 5 7.178 -6.985 2.060 1.00 0.00 C ATOM 0 HA PRO A 5 6.644 -4.514 4.160 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.217 -3.860 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.823 -4.714 3.384 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.285 -5.758 0.671 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.268 -6.458 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.631 -7.277 1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.568 -7.899 2.507 1.00 0.00 H new ATOM 60 N CYS A 6 4.666 -4.603 1.828 1.00 0.00 N ATOM 61 CA CYS A 6 3.643 -3.880 1.091 1.00 0.00 C ATOM 62 C CYS A 6 4.274 -3.322 -0.186 1.00 0.00 C ATOM 63 O CYS A 6 3.816 -3.616 -1.288 1.00 0.00 O ATOM 64 CB CYS A 6 3.007 -2.777 1.941 1.00 0.00 C ATOM 65 SG CYS A 6 3.828 -1.146 1.823 1.00 0.00 S ATOM 0 H CYS A 6 4.527 -5.613 1.870 1.00 0.00 H new ATOM 0 HA CYS A 6 2.833 -4.560 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.964 -2.665 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.010 -3.095 2.984 1.00 0.00 H new ATOM 70 N CYS A 7 5.318 -2.528 0.007 1.00 0.00 N ATOM 71 CA CYS A 7 6.016 -1.926 -1.116 1.00 0.00 C ATOM 72 C CYS A 7 6.341 -3.029 -2.126 1.00 0.00 C ATOM 73 O CYS A 7 7.220 -3.856 -1.888 1.00 0.00 O ATOM 74 CB CYS A 7 7.272 -1.178 -0.666 1.00 0.00 C ATOM 75 SG CYS A 7 7.123 0.646 -0.670 1.00 0.00 S ATOM 0 H CYS A 7 5.697 -2.288 0.923 1.00 0.00 H new ATOM 0 HA CYS A 7 5.377 -1.179 -1.587 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.531 -1.505 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.099 -1.462 -1.316 1.00 0.00 H new ATOM 80 N ARG A 8 5.614 -3.005 -3.235 1.00 0.00 N ATOM 81 CA ARG A 8 5.814 -3.993 -4.282 1.00 0.00 C ATOM 82 C ARG A 8 5.336 -5.368 -3.812 1.00 0.00 C ATOM 83 O ARG A 8 5.840 -6.394 -4.267 1.00 0.00 O ATOM 84 CB ARG A 8 7.288 -4.082 -4.680 1.00 0.00 C ATOM 85 CG ARG A 8 7.552 -5.329 -5.525 1.00 0.00 C ATOM 86 CD ARG A 8 8.605 -5.052 -6.599 1.00 0.00 C ATOM 87 NE ARG A 8 9.703 -6.039 -6.501 1.00 0.00 N ATOM 88 CZ ARG A 8 10.697 -6.160 -7.407 1.00 0.00 C ATOM 89 NH1 ARG A 8 10.739 -5.355 -8.490 1.00 0.00 N ATOM 90 NH2 ARG A 8 11.626 -7.078 -7.219 1.00 0.00 N ATOM 0 H ARG A 8 4.886 -2.317 -3.431 1.00 0.00 H new ATOM 0 HA ARG A 8 5.233 -3.680 -5.150 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.572 -3.191 -5.241 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.909 -4.106 -3.785 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.888 -6.143 -4.883 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.625 -5.656 -5.996 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.149 -5.101 -7.588 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.001 -4.043 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 8 9.710 -6.668 -5.698 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.016 -4.649 -8.629 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.493 -5.453 -9.169 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.586 -7.683 -6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.384 -7.183 -7.894 1.00 0.00 H new ATOM 104 N GLN A 9 4.368 -5.346 -2.907 1.00 0.00 N ATOM 105 CA GLN A 9 3.816 -6.578 -2.371 1.00 0.00 C ATOM 106 C GLN A 9 2.408 -6.336 -1.824 1.00 0.00 C ATOM 107 O GLN A 9 1.421 -6.539 -2.530 1.00 0.00 O ATOM 108 CB GLN A 9 4.730 -7.165 -1.292 1.00 0.00 C ATOM 109 CG GLN A 9 5.928 -7.881 -1.919 1.00 0.00 C ATOM 110 CD GLN A 9 5.469 -8.946 -2.917 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.139 -10.106 -2.356 1.00 0.00 O flip ATOM 112 NE2 GLN A 9 5.420 -8.729 -4.116 1.00 0.00 N flip ATOM 0 H GLN A 9 3.952 -4.494 -2.532 1.00 0.00 H new ATOM 0 HA GLN A 9 3.750 -7.305 -3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.081 -6.369 -0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.167 -7.864 -0.674 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.566 -7.156 -2.424 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.529 -8.345 -1.137 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.688 -7.815 -4.480 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.111 -9.462 -4.755 1.00 0.00 H new ATOM 121 N CYS A 10 2.360 -5.906 -0.573 1.00 0.00 N ATOM 122 CA CYS A 10 1.088 -5.633 0.077 1.00 0.00 C ATOM 123 C CYS A 10 0.760 -4.150 -0.112 1.00 0.00 C ATOM 124 O CYS A 10 0.168 -3.526 0.767 1.00 0.00 O ATOM 125 CB CYS A 10 1.112 -6.029 1.554 1.00 0.00 C ATOM 126 SG CYS A 10 1.355 -4.638 2.718 1.00 0.00 S ATOM 0 H CYS A 10 3.181 -5.739 0.009 1.00 0.00 H new ATOM 0 HA CYS A 10 0.305 -6.238 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.174 -6.528 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.909 -6.756 1.708 1.00 0.00 H new ATOM 131 N LYS A 11 1.161 -3.631 -1.263 1.00 0.00 N ATOM 132 CA LYS A 11 0.917 -2.234 -1.578 1.00 0.00 C ATOM 133 C LYS A 11 0.561 -2.104 -3.060 1.00 0.00 C ATOM 134 O LYS A 11 0.822 -1.072 -3.676 1.00 0.00 O ATOM 135 CB LYS A 11 2.109 -1.373 -1.154 1.00 0.00 C ATOM 136 CG LYS A 11 2.928 -0.933 -2.369 1.00 0.00 C ATOM 137 CD LYS A 11 2.792 0.572 -2.607 1.00 0.00 C ATOM 138 CE LYS A 11 1.323 1.002 -2.578 1.00 0.00 C ATOM 139 NZ LYS A 11 1.183 2.325 -1.929 1.00 0.00 N ATOM 0 H LYS A 11 1.653 -4.153 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 11 0.065 -1.859 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.754 -0.496 -0.613 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.743 -1.935 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.977 -1.187 -2.216 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.594 -1.476 -3.253 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.349 1.116 -1.844 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.232 0.833 -3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.930 1.045 -3.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.732 0.262 -2.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.387 2.839 -2.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.005 2.196 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.058 2.871 -2.061 1.00 0.00 H new ATOM 153 N LEU A 12 -0.029 -3.165 -3.590 1.00 0.00 N ATOM 154 CA LEU A 12 -0.424 -3.183 -4.988 1.00 0.00 C ATOM 155 C LEU A 12 -1.119 -1.865 -5.334 1.00 0.00 C ATOM 156 O LEU A 12 -1.220 -1.501 -6.504 1.00 0.00 O ATOM 157 CB LEU A 12 -1.270 -4.422 -5.290 1.00 0.00 C ATOM 158 CG LEU A 12 -2.695 -4.412 -4.736 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.713 -4.718 -5.838 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.829 -5.370 -3.550 1.00 0.00 C ATOM 0 H LEU A 12 -0.243 -4.019 -3.076 1.00 0.00 H new ATOM 0 HA LEU A 12 0.453 -3.260 -5.631 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.323 -4.547 -6.372 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.753 -5.296 -4.893 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.911 -3.410 -4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.719 -4.705 -5.418 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.637 -3.965 -6.622 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.508 -5.702 -6.259 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.852 -5.344 -3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.586 -6.383 -3.871 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.144 -5.067 -2.758 1.00 0.00 H new ATOM 172 N LYS A 13 -1.580 -1.186 -4.295 1.00 0.00 N ATOM 173 CA LYS A 13 -2.262 0.085 -4.473 1.00 0.00 C ATOM 174 C LYS A 13 -1.549 0.893 -5.561 1.00 0.00 C ATOM 175 O LYS A 13 -0.404 0.604 -5.904 1.00 0.00 O ATOM 176 CB LYS A 13 -2.382 0.822 -3.138 1.00 0.00 C ATOM 177 CG LYS A 13 -3.067 -0.055 -2.087 1.00 0.00 C ATOM 178 CD LYS A 13 -2.046 -0.930 -1.356 1.00 0.00 C ATOM 179 CE LYS A 13 -2.382 -2.414 -1.514 1.00 0.00 C ATOM 180 NZ LYS A 13 -3.390 -2.826 -0.512 1.00 0.00 N ATOM 0 H LYS A 13 -1.495 -1.492 -3.326 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.285 -0.076 -4.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.391 1.110 -2.787 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.951 1.742 -3.276 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.593 0.574 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.816 -0.686 -2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.048 -0.736 -1.749 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.029 -0.668 -0.298 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.761 -2.602 -2.519 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.478 -3.012 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.806 -3.737 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.935 -2.924 0.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.139 -2.106 -0.457 1.00 0.00 H new ATOM 194 N PRO A 14 -2.274 1.917 -6.085 1.00 0.00 N ATOM 195 CA PRO A 14 -1.725 2.769 -7.124 1.00 0.00 C ATOM 196 C PRO A 14 -0.699 3.747 -6.546 1.00 0.00 C ATOM 197 O PRO A 14 -0.569 4.872 -7.027 1.00 0.00 O ATOM 198 CB PRO A 14 -2.927 3.465 -7.741 1.00 0.00 C ATOM 199 CG PRO A 14 -4.049 3.334 -6.726 1.00 0.00 C ATOM 200 CD PRO A 14 -3.634 2.289 -5.703 1.00 0.00 C ATOM 0 HA PRO A 14 -1.176 2.208 -7.880 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.708 4.512 -7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.202 3.003 -8.689 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.237 4.291 -6.239 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.976 3.039 -7.218 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.665 2.692 -4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.301 1.427 -5.724 1.00 0.00 H new ATOM 208 N ALA A 15 0.003 3.282 -5.524 1.00 0.00 N ATOM 209 CA ALA A 15 1.014 4.100 -4.874 1.00 0.00 C ATOM 210 C ALA A 15 0.361 5.373 -4.333 1.00 0.00 C ATOM 211 O ALA A 15 -0.070 6.231 -5.104 1.00 0.00 O ATOM 212 CB ALA A 15 2.142 4.399 -5.865 1.00 0.00 C ATOM 0 H ALA A 15 -0.108 2.348 -5.129 1.00 0.00 H new ATOM 0 HA ALA A 15 1.454 3.570 -4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.901 5.012 -5.379 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.591 3.463 -6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.739 4.935 -6.724 1.00 0.00 H new ATOM 218 N GLY A 16 0.307 5.456 -3.013 1.00 0.00 N ATOM 219 CA GLY A 16 -0.286 6.611 -2.359 1.00 0.00 C ATOM 220 C GLY A 16 0.793 7.558 -1.831 1.00 0.00 C ATOM 221 O GLY A 16 1.217 8.474 -2.535 1.00 0.00 O ATOM 0 H GLY A 16 0.664 4.743 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.928 7.142 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.920 6.281 -1.536 1.00 0.00 H new ATOM 225 N THR A 17 1.207 7.306 -0.598 1.00 0.00 N ATOM 226 CA THR A 17 2.230 8.123 0.030 1.00 0.00 C ATOM 227 C THR A 17 2.916 7.346 1.156 1.00 0.00 C ATOM 228 O THR A 17 3.658 6.399 0.900 1.00 0.00 O ATOM 229 CB THR A 17 1.573 9.422 0.500 1.00 0.00 C ATOM 230 OG1 THR A 17 1.268 10.115 -0.706 1.00 0.00 O ATOM 231 CG2 THR A 17 2.553 10.345 1.224 1.00 0.00 C ATOM 0 H THR A 17 0.852 6.547 -0.017 1.00 0.00 H new ATOM 0 HA THR A 17 3.021 8.378 -0.675 1.00 0.00 H new ATOM 0 HB THR A 17 0.740 9.187 1.162 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.765 9.713 -1.449 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.035 11.252 1.536 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.953 9.835 2.101 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.370 10.607 0.552 1.00 0.00 H new ATOM 239 N THR A 18 2.645 7.778 2.380 1.00 0.00 N ATOM 240 CA THR A 18 3.227 7.134 3.545 1.00 0.00 C ATOM 241 C THR A 18 2.235 7.144 4.710 1.00 0.00 C ATOM 242 O THR A 18 1.973 8.192 5.299 1.00 0.00 O ATOM 243 CB THR A 18 4.546 7.841 3.864 1.00 0.00 C ATOM 244 OG1 THR A 18 5.500 7.183 3.037 1.00 0.00 O ATOM 245 CG2 THR A 18 5.030 7.560 5.290 1.00 0.00 C ATOM 0 H THR A 18 2.031 8.565 2.589 1.00 0.00 H new ATOM 0 HA THR A 18 3.442 6.083 3.351 1.00 0.00 H new ATOM 0 HB THR A 18 4.426 8.916 3.727 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.040 6.753 2.286 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.969 8.085 5.465 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.282 7.907 6.003 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.184 6.488 5.418 1.00 0.00 H new ATOM 253 N CYS A 19 1.710 5.965 5.007 1.00 0.00 N ATOM 254 CA CYS A 19 0.752 5.823 6.091 1.00 0.00 C ATOM 255 C CYS A 19 -0.209 7.011 6.041 1.00 0.00 C ATOM 256 O CYS A 19 0.018 8.027 6.698 1.00 0.00 O ATOM 257 CB CYS A 19 1.449 5.709 7.449 1.00 0.00 C ATOM 258 SG CYS A 19 2.383 4.157 7.705 1.00 0.00 S ATOM 0 H CYS A 19 1.930 5.098 4.516 1.00 0.00 H new ATOM 0 HA CYS A 19 0.190 4.897 5.965 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.132 6.551 7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.699 5.799 8.235 1.00 0.00 H new ATOM 263 N TRP A 20 -1.263 6.847 5.254 1.00 0.00 N ATOM 264 CA TRP A 20 -2.259 7.893 5.109 1.00 0.00 C ATOM 265 C TRP A 20 -3.635 7.229 5.027 1.00 0.00 C ATOM 266 O TRP A 20 -4.558 7.612 5.745 1.00 0.00 O ATOM 267 CB TRP A 20 -1.952 8.781 3.901 1.00 0.00 C ATOM 268 CG TRP A 20 -2.501 10.204 4.017 1.00 0.00 C ATOM 269 CD1 TRP A 20 -2.171 11.145 4.913 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.497 10.813 3.169 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.878 12.311 4.704 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.712 12.104 3.610 1.00 0.00 C ATOM 273 CE3 TRP A 20 -4.194 10.292 2.066 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.621 12.980 3.007 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -5.101 11.179 1.474 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.327 12.481 1.906 1.00 0.00 C ATOM 0 H TRP A 20 -1.448 6.004 4.710 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.244 8.560 5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.872 8.830 3.765 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.366 8.315 3.007 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -1.443 11.008 5.699 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.803 13.168 5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -4.042 9.286 1.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.770 13.986 3.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.664 10.827 0.622 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.045 13.105 1.394 1.00 0.00 H new ATOM 287 N LYS A 21 -3.729 6.244 4.146 1.00 0.00 N ATOM 288 CA LYS A 21 -4.976 5.522 3.961 1.00 0.00 C ATOM 289 C LYS A 21 -5.980 6.424 3.241 1.00 0.00 C ATOM 290 O LYS A 21 -6.183 7.573 3.634 1.00 0.00 O ATOM 291 CB LYS A 21 -5.485 4.981 5.298 1.00 0.00 C ATOM 292 CG LYS A 21 -7.014 4.929 5.324 1.00 0.00 C ATOM 293 CD LYS A 21 -7.542 3.838 4.391 1.00 0.00 C ATOM 294 CE LYS A 21 -9.069 3.868 4.321 1.00 0.00 C ATOM 295 NZ LYS A 21 -9.657 3.526 5.637 1.00 0.00 N ATOM 0 H LYS A 21 -2.962 5.929 3.552 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.820 4.648 3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.081 3.983 5.468 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.125 5.613 6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.358 4.740 6.341 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.419 5.896 5.025 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.126 3.976 3.393 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.210 2.861 4.743 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.405 4.858 4.012 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.418 3.163 3.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.682 3.385 5.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -9.222 2.652 5.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.480 4.301 6.308 1.00 0.00 H new ATOM 309 N THR A 22 -6.583 5.871 2.198 1.00 0.00 N ATOM 310 CA THR A 22 -7.561 6.612 1.420 1.00 0.00 C ATOM 311 C THR A 22 -8.141 5.727 0.313 1.00 0.00 C ATOM 312 O THR A 22 -7.805 4.548 0.216 1.00 0.00 O ATOM 313 CB THR A 22 -6.884 7.878 0.893 1.00 0.00 C ATOM 314 OG1 THR A 22 -7.854 8.451 0.019 1.00 0.00 O ATOM 315 CG2 THR A 22 -5.695 7.572 -0.021 1.00 0.00 C ATOM 0 H THR A 22 -6.413 4.919 1.874 1.00 0.00 H new ATOM 0 HA THR A 22 -8.411 6.912 2.033 1.00 0.00 H new ATOM 0 HB THR A 22 -6.548 8.486 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.498 9.279 -0.367 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.252 8.506 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.950 6.999 0.531 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.035 6.993 -0.879 1.00 0.00 H new ATOM 323 N SER A 23 -9.001 6.332 -0.494 1.00 0.00 N ATOM 324 CA SER A 23 -9.631 5.615 -1.587 1.00 0.00 C ATOM 325 C SER A 23 -10.248 4.311 -1.075 1.00 0.00 C ATOM 326 O SER A 23 -10.416 3.360 -1.835 1.00 0.00 O ATOM 327 CB SER A 23 -8.627 5.323 -2.706 1.00 0.00 C ATOM 328 OG SER A 23 -8.976 5.976 -3.921 1.00 0.00 O ATOM 0 H SER A 23 -9.275 7.311 -0.412 1.00 0.00 H new ATOM 0 HA SER A 23 -10.420 6.245 -1.997 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.633 5.645 -2.394 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.575 4.247 -2.875 1.00 0.00 H new ATOM 0 HG SER A 23 -8.310 5.766 -4.608 1.00 0.00 H new ATOM 334 N LEU A 24 -10.568 4.313 0.212 1.00 0.00 N ATOM 335 CA LEU A 24 -11.162 3.143 0.834 1.00 0.00 C ATOM 336 C LEU A 24 -10.092 2.063 1.007 1.00 0.00 C ATOM 337 O LEU A 24 -10.395 0.945 1.421 1.00 0.00 O ATOM 338 CB LEU A 24 -12.386 2.676 0.042 1.00 0.00 C ATOM 339 CG LEU A 24 -12.940 1.300 0.414 1.00 0.00 C ATOM 340 CD1 LEU A 24 -14.469 1.300 0.391 1.00 0.00 C ATOM 341 CD2 LEU A 24 -12.353 0.211 -0.488 1.00 0.00 C ATOM 0 H LEU A 24 -10.427 5.105 0.839 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.531 3.388 1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -13.180 3.412 0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.127 2.667 -1.017 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.634 1.073 1.435 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.837 0.310 0.659 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.844 2.032 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.818 1.558 -0.609 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.763 -0.758 -0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.609 0.422 -1.526 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.269 0.193 -0.378 1.00 0.00 H new ATOM 353 N THR A 25 -8.863 2.435 0.680 1.00 0.00 N ATOM 354 CA THR A 25 -7.746 1.512 0.795 1.00 0.00 C ATOM 355 C THR A 25 -6.601 2.155 1.579 1.00 0.00 C ATOM 356 O THR A 25 -6.197 3.280 1.286 1.00 0.00 O ATOM 357 CB THR A 25 -7.347 1.078 -0.617 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.041 -0.152 -0.810 1.00 0.00 O ATOM 359 CG2 THR A 25 -5.871 0.691 -0.715 1.00 0.00 C ATOM 0 H THR A 25 -8.616 3.363 0.335 1.00 0.00 H new ATOM 0 HA THR A 25 -8.024 0.622 1.359 1.00 0.00 H new ATOM 0 HB THR A 25 -7.558 1.885 -1.318 1.00 0.00 H new ATOM 0 HG1 THR A 25 -7.841 -0.504 -1.702 1.00 0.00 H new ATOM 0 HG21 THR A 25 -5.641 0.391 -1.737 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.252 1.545 -0.439 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.667 -0.139 -0.039 1.00 0.00 H new ATOM 367 N SER A 26 -6.110 1.414 2.561 1.00 0.00 N ATOM 368 CA SER A 26 -5.019 1.897 3.391 1.00 0.00 C ATOM 369 C SER A 26 -3.786 2.168 2.527 1.00 0.00 C ATOM 370 O SER A 26 -2.803 1.432 2.591 1.00 0.00 O ATOM 371 CB SER A 26 -4.682 0.896 4.497 1.00 0.00 C ATOM 372 OG SER A 26 -5.459 1.116 5.672 1.00 0.00 O ATOM 0 H SER A 26 -6.448 0.482 2.801 1.00 0.00 H new ATOM 0 HA SER A 26 -5.335 2.826 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.854 -0.117 4.133 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.623 0.971 4.743 1.00 0.00 H new ATOM 0 HG SER A 26 -6.009 0.326 5.853 1.00 0.00 H new ATOM 378 N HIS A 27 -3.878 3.229 1.738 1.00 0.00 N ATOM 379 CA HIS A 27 -2.782 3.608 0.862 1.00 0.00 C ATOM 380 C HIS A 27 -1.460 3.519 1.627 1.00 0.00 C ATOM 381 O HIS A 27 -0.397 3.374 1.024 1.00 0.00 O ATOM 382 CB HIS A 27 -3.024 4.990 0.254 1.00 0.00 C ATOM 383 CG HIS A 27 -2.106 6.064 0.785 1.00 0.00 C ATOM 384 ND1 HIS A 27 -1.462 5.964 2.007 1.00 0.00 N ATOM 385 CD2 HIS A 27 -1.729 7.261 0.248 1.00 0.00 C ATOM 386 CE1 HIS A 27 -0.735 7.057 2.187 1.00 0.00 C ATOM 387 NE2 HIS A 27 -0.901 7.859 1.096 1.00 0.00 N ATOM 0 H HIS A 27 -4.695 3.838 1.687 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.725 2.913 0.024 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.904 4.926 -0.827 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.057 5.283 0.443 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.050 7.655 -0.705 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.119 7.275 3.047 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.461 8.768 0.955 1.00 0.00 H new ATOM 396 N TYR A 28 -1.568 3.612 2.943 1.00 0.00 N ATOM 397 CA TYR A 28 -0.395 3.544 3.799 1.00 0.00 C ATOM 398 C TYR A 28 0.767 2.853 3.080 1.00 0.00 C ATOM 399 O TYR A 28 1.056 1.687 3.340 1.00 0.00 O ATOM 400 CB TYR A 28 -0.802 2.703 5.010 1.00 0.00 C ATOM 401 CG TYR A 28 -1.214 3.529 6.230 1.00 0.00 C ATOM 402 CD1 TYR A 28 -2.276 4.408 6.141 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.526 3.397 7.419 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.664 5.186 7.289 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.915 4.174 8.566 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.965 5.031 8.445 1.00 0.00 C ATOM 407 OH TYR A 28 -2.332 5.764 9.530 1.00 0.00 O ATOM 0 H TYR A 28 -2.451 3.734 3.439 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.066 4.545 4.079 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.630 2.054 4.727 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.030 2.056 5.286 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.815 4.512 5.211 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.305 2.710 7.489 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.492 5.877 7.233 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.385 4.079 9.502 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.745 5.548 10.284 1.00 0.00 H new ATOM 417 N CYS A 29 1.402 3.604 2.192 1.00 0.00 N ATOM 418 CA CYS A 29 2.526 3.079 1.435 1.00 0.00 C ATOM 419 C CYS A 29 2.659 3.892 0.147 1.00 0.00 C ATOM 420 O CYS A 29 2.047 4.950 0.010 1.00 0.00 O ATOM 421 CB CYS A 29 2.367 1.583 1.152 1.00 0.00 C ATOM 422 SG CYS A 29 3.812 0.558 1.613 1.00 0.00 S ATOM 0 H CYS A 29 1.160 4.572 1.980 1.00 0.00 H new ATOM 0 HA CYS A 29 3.440 3.176 2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.493 1.217 1.690 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.167 1.448 0.089 1.00 0.00 H new ATOM 427 N THR A 30 3.465 3.368 -0.766 1.00 0.00 N ATOM 428 CA THR A 30 3.687 4.033 -2.038 1.00 0.00 C ATOM 429 C THR A 30 4.076 3.014 -3.112 1.00 0.00 C ATOM 430 O THR A 30 3.482 2.984 -4.188 1.00 0.00 O ATOM 431 CB THR A 30 4.741 5.122 -1.826 1.00 0.00 C ATOM 432 OG1 THR A 30 4.494 6.054 -2.875 1.00 0.00 O ATOM 433 CG2 THR A 30 6.161 4.624 -2.096 1.00 0.00 C ATOM 0 H THR A 30 3.972 2.491 -0.649 1.00 0.00 H new ATOM 0 HA THR A 30 2.775 4.509 -2.399 1.00 0.00 H new ATOM 0 HB THR A 30 4.676 5.495 -0.804 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.133 6.795 -2.812 1.00 0.00 H new ATOM 0 HG21 THR A 30 6.869 5.436 -1.931 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.392 3.799 -1.422 1.00 0.00 H new ATOM 0 HG23 THR A 30 6.236 4.281 -3.128 1.00 0.00 H new ATOM 441 N GLY A 31 5.070 2.204 -2.780 1.00 0.00 N ATOM 442 CA GLY A 31 5.544 1.186 -3.702 1.00 0.00 C ATOM 443 C GLY A 31 7.073 1.107 -3.693 1.00 0.00 C ATOM 444 O GLY A 31 7.749 2.042 -4.116 1.00 0.00 O ATOM 0 H GLY A 31 5.560 2.232 -1.886 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.125 0.218 -3.428 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.194 1.411 -4.709 1.00 0.00 H new ATOM 448 N LYS A 32 7.572 -0.020 -3.204 1.00 0.00 N ATOM 449 CA LYS A 32 9.007 -0.233 -3.133 1.00 0.00 C ATOM 450 C LYS A 32 9.588 0.608 -1.995 1.00 0.00 C ATOM 451 O LYS A 32 10.272 0.084 -1.118 1.00 0.00 O ATOM 452 CB LYS A 32 9.656 0.037 -4.492 1.00 0.00 C ATOM 453 CG LYS A 32 11.131 0.411 -4.329 1.00 0.00 C ATOM 454 CD LYS A 32 11.291 1.908 -4.052 1.00 0.00 C ATOM 455 CE LYS A 32 12.510 2.473 -4.783 1.00 0.00 C ATOM 456 NZ LYS A 32 12.095 3.157 -6.029 1.00 0.00 N ATOM 0 H LYS A 32 7.008 -0.794 -2.854 1.00 0.00 H new ATOM 0 HA LYS A 32 9.227 -1.275 -2.902 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.569 -0.847 -5.123 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.126 0.844 -4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 32 11.567 -0.162 -3.511 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.679 0.144 -5.232 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.393 2.438 -4.370 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.396 2.074 -2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.038 3.173 -4.135 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.207 1.668 -5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.934 3.535 -6.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.611 2.480 -6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.448 3.938 -5.798 1.00 0.00 H new ATOM 470 N SER A 33 9.293 1.899 -2.046 1.00 0.00 N ATOM 471 CA SER A 33 9.777 2.818 -1.031 1.00 0.00 C ATOM 472 C SER A 33 8.679 3.086 0.000 1.00 0.00 C ATOM 473 O SER A 33 8.072 4.157 0.002 1.00 0.00 O ATOM 474 CB SER A 33 10.249 4.132 -1.658 1.00 0.00 C ATOM 475 OG SER A 33 9.157 4.962 -2.044 1.00 0.00 O ATOM 0 H SER A 33 8.724 2.330 -2.775 1.00 0.00 H new ATOM 0 HA SER A 33 10.630 2.358 -0.532 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.878 4.668 -0.947 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.866 3.916 -2.530 1.00 0.00 H new ATOM 0 HG SER A 33 8.696 5.289 -1.244 1.00 0.00 H new ATOM 481 N CYS A 34 8.457 2.095 0.852 1.00 0.00 N ATOM 482 CA CYS A 34 7.443 2.211 1.885 1.00 0.00 C ATOM 483 C CYS A 34 7.586 1.020 2.835 1.00 0.00 C ATOM 484 O CYS A 34 8.603 0.327 2.818 1.00 0.00 O ATOM 485 CB CYS A 34 6.035 2.299 1.289 1.00 0.00 C ATOM 486 SG CYS A 34 5.406 0.736 0.574 1.00 0.00 S ATOM 0 H CYS A 34 8.962 1.209 0.847 1.00 0.00 H new ATOM 0 HA CYS A 34 7.591 3.137 2.440 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.346 2.630 2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.031 3.065 0.513 1.00 0.00 H new ATOM 491 N ASP A 35 6.555 0.818 3.642 1.00 0.00 N ATOM 492 CA ASP A 35 6.554 -0.276 4.596 1.00 0.00 C ATOM 493 C ASP A 35 5.391 -0.093 5.574 1.00 0.00 C ATOM 494 O ASP A 35 5.544 -0.317 6.774 1.00 0.00 O ATOM 495 CB ASP A 35 7.852 -0.304 5.404 1.00 0.00 C ATOM 496 CG ASP A 35 7.910 -1.370 6.499 1.00 0.00 C ATOM 497 OD1 ASP A 35 6.991 -2.190 6.642 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.970 -1.339 7.236 1.00 0.00 O ATOM 0 H ASP A 35 5.714 1.395 3.654 1.00 0.00 H new ATOM 0 HA ASP A 35 6.456 -1.208 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.685 -0.463 4.719 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.998 0.674 5.862 1.00 0.00 H new ATOM 504 N CYS A 36 4.256 0.311 5.026 1.00 0.00 N ATOM 505 CA CYS A 36 3.067 0.526 5.834 1.00 0.00 C ATOM 506 C CYS A 36 2.001 -0.478 5.397 1.00 0.00 C ATOM 507 O CYS A 36 2.052 -0.999 4.284 1.00 0.00 O ATOM 508 CB CYS A 36 2.570 1.969 5.734 1.00 0.00 C ATOM 509 SG CYS A 36 3.588 3.197 6.631 1.00 0.00 S ATOM 0 H CYS A 36 4.133 0.496 4.030 1.00 0.00 H new ATOM 0 HA CYS A 36 3.304 0.365 6.886 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.528 2.252 4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.550 2.014 6.117 1.00 0.00 H new ATOM 514 N PRO A 37 1.032 -0.726 6.320 1.00 0.00 N ATOM 515 CA PRO A 37 -0.046 -1.659 6.040 1.00 0.00 C ATOM 516 C PRO A 37 -1.069 -1.044 5.082 1.00 0.00 C ATOM 517 O PRO A 37 -1.337 0.156 5.142 1.00 0.00 O ATOM 518 CB PRO A 37 -0.635 -1.998 7.400 1.00 0.00 C ATOM 519 CG PRO A 37 -0.174 -0.896 8.340 1.00 0.00 C ATOM 520 CD PRO A 37 0.940 -0.128 7.648 1.00 0.00 C ATOM 0 HA PRO A 37 0.299 -2.561 5.533 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.723 -2.043 7.354 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.290 -2.974 7.743 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.002 -0.231 8.583 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.181 -1.320 9.280 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.710 0.936 7.588 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.881 -0.221 8.190 1.00 0.00 H new ATOM 528 N LEU A 38 -1.612 -1.893 4.223 1.00 0.00 N ATOM 529 CA LEU A 38 -2.598 -1.448 3.254 1.00 0.00 C ATOM 530 C LEU A 38 -3.757 -2.447 3.216 1.00 0.00 C ATOM 531 O LEU A 38 -4.036 -3.040 2.175 1.00 0.00 O ATOM 532 CB LEU A 38 -1.944 -1.213 1.891 1.00 0.00 C ATOM 533 CG LEU A 38 -0.668 -0.368 1.896 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.576 -1.255 1.817 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.699 0.678 0.780 1.00 0.00 C ATOM 0 H LEU A 38 -1.388 -2.887 4.178 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.015 -0.486 3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.712 -2.182 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.673 -0.731 1.239 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.619 0.172 2.841 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.469 -0.630 1.822 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.599 -1.927 2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.548 -1.840 0.898 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.219 1.265 0.806 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.783 0.178 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.555 1.337 0.923 1.00 0.00 H new ATOM 547 N TYR A 39 -4.398 -2.604 4.364 1.00 0.00 N ATOM 548 CA TYR A 39 -5.520 -3.521 4.476 1.00 0.00 C ATOM 549 C TYR A 39 -6.811 -2.772 4.812 1.00 0.00 C ATOM 550 O TYR A 39 -6.786 -1.779 5.537 1.00 0.00 O ATOM 551 CB TYR A 39 -5.180 -4.466 5.630 1.00 0.00 C ATOM 552 CG TYR A 39 -5.384 -5.947 5.302 1.00 0.00 C ATOM 553 CD1 TYR A 39 -5.043 -6.432 4.057 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.909 -6.797 6.255 1.00 0.00 C ATOM 555 CE1 TYR A 39 -5.235 -7.826 3.748 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.102 -8.191 5.946 1.00 0.00 C ATOM 557 CZ TYR A 39 -5.756 -8.636 4.709 1.00 0.00 C ATOM 558 OH TYR A 39 -5.938 -9.952 4.419 1.00 0.00 O ATOM 0 H TYR A 39 -4.162 -2.112 5.226 1.00 0.00 H new ATOM 0 HA TYR A 39 -5.678 -4.048 3.535 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.141 -4.309 5.921 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -5.795 -4.207 6.492 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.632 -5.766 3.313 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.175 -6.418 7.231 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.972 -8.219 2.777 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.513 -8.867 6.681 1.00 0.00 H new ATOM 0 HH TYR A 39 -6.316 -10.410 5.199 1.00 0.00 H new ATOM 568 N PRO A 40 -7.938 -3.290 4.253 1.00 0.00 N ATOM 569 CA PRO A 40 -9.236 -2.680 4.486 1.00 0.00 C ATOM 570 C PRO A 40 -9.745 -2.997 5.894 1.00 0.00 C ATOM 571 O PRO A 40 -9.697 -4.145 6.332 1.00 0.00 O ATOM 572 CB PRO A 40 -10.133 -3.233 3.392 1.00 0.00 C ATOM 573 CG PRO A 40 -9.435 -4.480 2.871 1.00 0.00 C ATOM 574 CD PRO A 40 -8.006 -4.464 3.389 1.00 0.00 C ATOM 0 HA PRO A 40 -9.203 -1.591 4.443 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.122 -3.473 3.782 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -10.273 -2.502 2.595 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.954 -5.377 3.209 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.446 -4.497 1.781 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.774 -5.375 3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.289 -4.396 2.571 1.00 0.00 H new ATOM 582 N GLY A 41 -10.223 -1.958 6.564 1.00 0.00 N ATOM 583 CA GLY A 41 -10.741 -2.111 7.913 1.00 0.00 C ATOM 584 C GLY A 41 -10.787 -0.766 8.639 1.00 0.00 C ATOM 585 O GLY A 41 -11.184 0.245 8.059 1.00 0.00 O ATOM 0 H GLY A 41 -10.262 -1.007 6.197 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.741 -2.542 7.875 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.114 -2.808 8.470 1.00 0.00 H new TER 589 GLY A 41