USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 438 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 41 THR OG1 : rot 124:sc= 1.34 USER MOD Set 1.2: A 43 SER OG : rot 80:sc= 0.835 USER MOD Set 2.1: A 15 THR OG1 : rot 124:sc= 0.942 USER MOD Set 2.2: A 17 SER OG : rot -154:sc= 0.79 USER MOD Set 2.3: A 21 GLN : amide:sc= -1.53 K(o=0.2,f=-0.53!) USER MOD Single : A 1 THR N :NH3+ -120:sc= 0.0453 (180deg=-0.134) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00551) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -141:sc= 0.21 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00494) USER MOD Single : A 32 HIS : no HD1:sc= -0.332 K(o=-0.33,f=-3.1!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00731) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.12) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 124:sc= 0.19 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot 180:sc= 0.113 USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.120 12.919 9.713 1.00 0.00 N ATOM 2 CA THR A 1 -9.324 13.501 8.618 1.00 0.00 C ATOM 3 C THR A 1 -10.218 13.960 7.465 1.00 0.00 C ATOM 4 O THR A 1 -11.347 13.489 7.331 1.00 0.00 O ATOM 5 CB THR A 1 -8.276 12.503 8.107 1.00 0.00 C ATOM 6 OG1 THR A 1 -8.911 11.298 7.729 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.206 12.202 9.161 1.00 0.00 C ATOM 0 H1 THR A 1 -9.965 13.466 10.584 1.00 0.00 H new ATOM 0 H2 THR A 1 -11.129 12.947 9.462 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.829 11.933 9.868 1.00 0.00 H new ATOM 0 HA THR A 1 -8.807 14.372 9.020 1.00 0.00 H new ATOM 0 HB THR A 1 -7.782 12.957 7.248 1.00 0.00 H new ATOM 0 HG1 THR A 1 -8.240 10.663 7.402 1.00 0.00 H new ATOM 0 HG21 THR A 1 -6.486 11.491 8.756 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.693 13.125 9.432 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.677 11.776 10.047 1.00 0.00 H new ATOM 17 N LYS A 2 -9.699 14.866 6.628 1.00 0.00 N ATOM 18 CA LYS A 2 -10.321 15.234 5.364 1.00 0.00 C ATOM 19 C LYS A 2 -9.998 14.179 4.305 1.00 0.00 C ATOM 20 O LYS A 2 -9.144 13.318 4.516 1.00 0.00 O ATOM 21 CB LYS A 2 -9.834 16.621 4.923 1.00 0.00 C ATOM 22 CG LYS A 2 -10.261 17.691 5.933 1.00 0.00 C ATOM 23 CD LYS A 2 -9.893 19.087 5.420 1.00 0.00 C ATOM 24 CE LYS A 2 -10.081 20.149 6.510 1.00 0.00 C ATOM 25 NZ LYS A 2 -11.491 20.289 6.919 1.00 0.00 N ATOM 0 H LYS A 2 -8.829 15.364 6.816 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.403 15.278 5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.748 16.617 4.827 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.240 16.859 3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.336 17.631 6.103 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.776 17.509 6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.857 19.091 5.081 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.512 19.335 4.558 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.478 19.885 7.379 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -9.714 21.109 6.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.575 21.053 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.073 20.517 6.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -11.821 19.396 7.338 1.00 0.00 H new ATOM 39 N SER A 3 -10.691 14.252 3.165 1.00 0.00 N ATOM 40 CA SER A 3 -10.516 13.322 2.061 1.00 0.00 C ATOM 41 C SER A 3 -9.125 13.495 1.448 1.00 0.00 C ATOM 42 O SER A 3 -8.842 14.523 0.834 1.00 0.00 O ATOM 43 CB SER A 3 -11.617 13.555 1.021 1.00 0.00 C ATOM 44 OG SER A 3 -11.527 12.585 -0.001 1.00 0.00 O ATOM 0 H SER A 3 -11.395 14.968 2.987 1.00 0.00 H new ATOM 0 HA SER A 3 -10.596 12.297 2.424 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.596 13.504 1.498 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.522 14.554 0.595 1.00 0.00 H new ATOM 0 HG SER A 3 -12.235 12.739 -0.661 1.00 0.00 H new ATOM 50 N THR A 4 -8.263 12.487 1.622 1.00 0.00 N ATOM 51 CA THR A 4 -6.924 12.448 1.055 1.00 0.00 C ATOM 52 C THR A 4 -6.490 10.990 0.908 1.00 0.00 C ATOM 53 O THR A 4 -6.879 10.143 1.714 1.00 0.00 O ATOM 54 CB THR A 4 -5.951 13.274 1.917 1.00 0.00 C ATOM 55 OG1 THR A 4 -4.707 13.398 1.257 1.00 0.00 O ATOM 56 CG2 THR A 4 -5.724 12.683 3.314 1.00 0.00 C ATOM 0 H THR A 4 -8.489 11.660 2.175 1.00 0.00 H new ATOM 0 HA THR A 4 -6.918 12.902 0.064 1.00 0.00 H new ATOM 0 HB THR A 4 -6.415 14.251 2.053 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.094 13.926 1.810 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.029 13.314 3.867 1.00 0.00 H new ATOM 0 HG22 THR A 4 -6.673 12.635 3.847 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.308 11.680 3.221 1.00 0.00 H new ATOM 64 N THR A 5 -5.700 10.698 -0.132 1.00 0.00 N ATOM 65 CA THR A 5 -5.211 9.357 -0.421 1.00 0.00 C ATOM 66 C THR A 5 -3.908 9.441 -1.230 1.00 0.00 C ATOM 67 O THR A 5 -3.705 8.718 -2.204 1.00 0.00 O ATOM 68 CB THR A 5 -6.333 8.525 -1.076 1.00 0.00 C ATOM 69 OG1 THR A 5 -5.961 7.165 -1.102 1.00 0.00 O ATOM 70 CG2 THR A 5 -6.733 9.004 -2.479 1.00 0.00 C ATOM 0 H THR A 5 -5.382 11.399 -0.801 1.00 0.00 H new ATOM 0 HA THR A 5 -4.950 8.826 0.495 1.00 0.00 H new ATOM 0 HB THR A 5 -7.221 8.663 -0.459 1.00 0.00 H new ATOM 0 HG1 THR A 5 -6.252 6.762 -1.947 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.527 8.367 -2.869 1.00 0.00 H new ATOM 0 HG22 THR A 5 -7.088 10.033 -2.425 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.869 8.953 -3.141 1.00 0.00 H new ATOM 78 N THR A 6 -3.003 10.333 -0.808 1.00 0.00 N ATOM 79 CA THR A 6 -1.705 10.541 -1.436 1.00 0.00 C ATOM 80 C THR A 6 -0.855 9.269 -1.368 1.00 0.00 C ATOM 81 O THR A 6 -1.129 8.387 -0.555 1.00 0.00 O ATOM 82 CB THR A 6 -1.009 11.727 -0.759 1.00 0.00 C ATOM 83 OG1 THR A 6 -0.967 11.531 0.640 1.00 0.00 O ATOM 84 CG2 THR A 6 -1.736 13.041 -1.067 1.00 0.00 C ATOM 0 H THR A 6 -3.162 10.940 -0.004 1.00 0.00 H new ATOM 0 HA THR A 6 -1.841 10.771 -2.493 1.00 0.00 H new ATOM 0 HB THR A 6 0.006 11.789 -1.151 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.519 12.293 1.064 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.221 13.866 -0.574 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.743 13.209 -2.144 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.761 12.984 -0.702 1.00 0.00 H new ATOM 92 N ALA A 7 0.162 9.164 -2.236 1.00 0.00 N ATOM 93 CA ALA A 7 0.968 7.957 -2.365 1.00 0.00 C ATOM 94 C ALA A 7 1.784 7.696 -1.103 1.00 0.00 C ATOM 95 O ALA A 7 2.867 8.251 -0.923 1.00 0.00 O ATOM 96 CB ALA A 7 1.837 7.998 -3.619 1.00 0.00 C ATOM 0 H ALA A 7 0.443 9.917 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 7 0.288 7.113 -2.481 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.425 7.083 -3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.201 8.084 -4.500 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.507 8.857 -3.570 1.00 0.00 H new ATOM 102 N CYS A 8 1.230 6.844 -0.235 1.00 0.00 N ATOM 103 CA CYS A 8 1.775 6.492 1.062 1.00 0.00 C ATOM 104 C CYS A 8 1.868 4.979 1.188 1.00 0.00 C ATOM 105 O CYS A 8 1.545 4.236 0.262 1.00 0.00 O ATOM 106 CB CYS A 8 0.868 7.047 2.166 1.00 0.00 C ATOM 107 SG CYS A 8 -0.725 6.191 2.352 1.00 0.00 S ATOM 0 H CYS A 8 0.352 6.365 -0.434 1.00 0.00 H new ATOM 0 HA CYS A 8 2.772 6.921 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.403 6.998 3.114 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.676 8.101 1.963 1.00 0.00 H new ATOM 112 N CYS A 9 2.276 4.560 2.384 1.00 0.00 N ATOM 113 CA CYS A 9 2.301 3.187 2.860 1.00 0.00 C ATOM 114 C CYS A 9 2.654 3.227 4.349 1.00 0.00 C ATOM 115 O CYS A 9 3.190 4.229 4.815 1.00 0.00 O ATOM 116 CB CYS A 9 3.324 2.374 2.058 1.00 0.00 C ATOM 117 SG CYS A 9 3.382 0.600 2.424 1.00 0.00 S ATOM 0 H CYS A 9 2.619 5.215 3.087 1.00 0.00 H new ATOM 0 HA CYS A 9 1.334 2.703 2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.109 2.500 0.997 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.314 2.795 2.235 1.00 0.00 H new ATOM 122 N ASP A 10 2.356 2.156 5.092 1.00 0.00 N ATOM 123 CA ASP A 10 2.792 1.977 6.474 1.00 0.00 C ATOM 124 C ASP A 10 3.862 0.886 6.478 1.00 0.00 C ATOM 125 O ASP A 10 5.051 1.188 6.562 1.00 0.00 O ATOM 126 CB ASP A 10 1.587 1.629 7.365 1.00 0.00 C ATOM 127 CG ASP A 10 1.964 1.262 8.801 1.00 0.00 C ATOM 128 OD1 ASP A 10 3.080 1.531 9.240 1.00 0.00 O ATOM 129 OD2 ASP A 10 0.989 0.628 9.513 1.00 0.00 O ATOM 0 H ASP A 10 1.796 1.379 4.741 1.00 0.00 H new ATOM 0 HA ASP A 10 3.219 2.893 6.883 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.905 2.479 7.385 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.045 0.796 6.918 1.00 0.00 H new ATOM 135 N PHE A 11 3.436 -0.376 6.369 1.00 0.00 N ATOM 136 CA PHE A 11 4.320 -1.525 6.328 1.00 0.00 C ATOM 137 C PHE A 11 4.702 -1.772 4.875 1.00 0.00 C ATOM 138 O PHE A 11 3.844 -2.162 4.085 1.00 0.00 O ATOM 139 CB PHE A 11 3.594 -2.744 6.901 1.00 0.00 C ATOM 140 CG PHE A 11 2.978 -2.549 8.272 1.00 0.00 C ATOM 141 CD1 PHE A 11 3.772 -2.117 9.350 1.00 0.00 C ATOM 142 CD2 PHE A 11 1.609 -2.809 8.474 1.00 0.00 C ATOM 143 CE1 PHE A 11 3.205 -1.966 10.626 1.00 0.00 C ATOM 144 CE2 PHE A 11 1.044 -2.667 9.752 1.00 0.00 C ATOM 145 CZ PHE A 11 1.842 -2.245 10.830 1.00 0.00 C ATOM 0 H PHE A 11 2.448 -0.623 6.306 1.00 0.00 H new ATOM 0 HA PHE A 11 5.216 -1.346 6.922 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.807 -3.037 6.206 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.299 -3.574 6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.819 -1.901 9.196 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.992 -3.119 7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.817 -1.635 11.452 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.003 -2.882 9.907 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.409 -2.135 11.813 1.00 0.00 H new ATOM 155 N CYS A 12 5.975 -1.541 4.535 1.00 0.00 N ATOM 156 CA CYS A 12 6.510 -1.668 3.187 1.00 0.00 C ATOM 157 C CYS A 12 7.605 -2.744 3.118 1.00 0.00 C ATOM 158 O CYS A 12 8.767 -2.419 2.880 1.00 0.00 O ATOM 159 CB CYS A 12 7.013 -0.298 2.713 1.00 0.00 C ATOM 160 SG CYS A 12 8.285 0.514 3.717 1.00 0.00 S ATOM 0 H CYS A 12 6.678 -1.252 5.216 1.00 0.00 H new ATOM 0 HA CYS A 12 5.718 -1.997 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.404 -0.414 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.156 0.372 2.648 1.00 0.00 H new ATOM 165 N PRO A 13 7.269 -4.033 3.309 1.00 0.00 N ATOM 166 CA PRO A 13 8.239 -5.116 3.236 1.00 0.00 C ATOM 167 C PRO A 13 8.706 -5.320 1.791 1.00 0.00 C ATOM 168 O PRO A 13 7.928 -5.137 0.854 1.00 0.00 O ATOM 169 CB PRO A 13 7.510 -6.350 3.774 1.00 0.00 C ATOM 170 CG PRO A 13 6.050 -6.072 3.424 1.00 0.00 C ATOM 171 CD PRO A 13 5.942 -4.557 3.585 1.00 0.00 C ATOM 0 HA PRO A 13 9.137 -4.907 3.817 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.869 -7.266 3.305 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.652 -6.465 4.849 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.811 -6.388 2.409 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.367 -6.599 4.091 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.207 -4.142 2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.619 -4.293 4.592 1.00 0.00 H new ATOM 179 N CYS A 14 9.981 -5.694 1.621 1.00 0.00 N ATOM 180 CA CYS A 14 10.600 -5.910 0.323 1.00 0.00 C ATOM 181 C CYS A 14 11.367 -7.226 0.298 1.00 0.00 C ATOM 182 O CYS A 14 11.751 -7.756 1.340 1.00 0.00 O ATOM 183 CB CYS A 14 11.553 -4.757 -0.008 1.00 0.00 C ATOM 184 SG CYS A 14 10.873 -3.076 0.020 1.00 0.00 S ATOM 0 H CYS A 14 10.617 -5.856 2.402 1.00 0.00 H new ATOM 0 HA CYS A 14 9.808 -5.952 -0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.385 -4.795 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.966 -4.936 -1.000 1.00 0.00 H new ATOM 189 N THR A 15 11.599 -7.735 -0.916 1.00 0.00 N ATOM 190 CA THR A 15 12.349 -8.948 -1.171 1.00 0.00 C ATOM 191 C THR A 15 13.822 -8.591 -1.350 1.00 0.00 C ATOM 192 O THR A 15 14.154 -7.458 -1.701 1.00 0.00 O ATOM 193 CB THR A 15 11.804 -9.615 -2.441 1.00 0.00 C ATOM 194 OG1 THR A 15 12.089 -8.797 -3.557 1.00 0.00 O ATOM 195 CG2 THR A 15 10.292 -9.855 -2.362 1.00 0.00 C ATOM 0 H THR A 15 11.255 -7.293 -1.769 1.00 0.00 H new ATOM 0 HA THR A 15 12.249 -9.640 -0.335 1.00 0.00 H new ATOM 0 HB THR A 15 12.290 -10.585 -2.542 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.599 -9.311 -4.218 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.950 -10.329 -3.282 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.071 -10.505 -1.515 1.00 0.00 H new ATOM 0 HG23 THR A 15 9.779 -8.902 -2.232 1.00 0.00 H new ATOM 203 N ARG A 16 14.696 -9.577 -1.137 1.00 0.00 N ATOM 204 CA ARG A 16 16.131 -9.446 -1.334 1.00 0.00 C ATOM 205 C ARG A 16 16.552 -10.241 -2.574 1.00 0.00 C ATOM 206 O ARG A 16 17.634 -10.824 -2.604 1.00 0.00 O ATOM 207 CB ARG A 16 16.847 -9.927 -0.068 1.00 0.00 C ATOM 208 CG ARG A 16 16.480 -9.065 1.151 1.00 0.00 C ATOM 209 CD ARG A 16 17.173 -9.544 2.432 1.00 0.00 C ATOM 210 NE ARG A 16 16.621 -10.822 2.909 1.00 0.00 N ATOM 211 CZ ARG A 16 17.133 -12.047 2.691 1.00 0.00 C ATOM 212 NH1 ARG A 16 18.253 -12.215 1.974 1.00 0.00 N ATOM 213 NH2 ARG A 16 16.508 -13.119 3.197 1.00 0.00 N ATOM 0 H ARG A 16 14.415 -10.504 -0.817 1.00 0.00 H new ATOM 0 HA ARG A 16 16.407 -8.406 -1.506 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.583 -10.966 0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.925 -9.896 -0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 16 16.756 -8.029 0.957 1.00 0.00 H new ATOM 0 HG3 ARG A 16 15.400 -9.085 1.296 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.241 -9.656 2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.062 -8.788 3.209 1.00 0.00 H new ATOM 0 HE ARG A 16 15.764 -10.774 3.460 1.00 0.00 H new ATOM 0 HH11 ARG A 16 18.734 -11.405 1.582 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.624 -13.152 1.821 1.00 0.00 H new ATOM 0 HH21 ARG A 16 15.653 -13.001 3.741 1.00 0.00 H new ATOM 0 HH22 ARG A 16 16.887 -14.053 3.038 1.00 0.00 H new ATOM 227 N SER A 17 15.690 -10.256 -3.598 1.00 0.00 N ATOM 228 CA SER A 17 15.946 -10.863 -4.888 1.00 0.00 C ATOM 229 C SER A 17 16.601 -9.853 -5.827 1.00 0.00 C ATOM 230 O SER A 17 16.898 -8.724 -5.437 1.00 0.00 O ATOM 231 CB SER A 17 14.618 -11.365 -5.460 1.00 0.00 C ATOM 232 OG SER A 17 13.685 -10.312 -5.587 1.00 0.00 O ATOM 0 H SER A 17 14.766 -9.828 -3.538 1.00 0.00 H new ATOM 0 HA SER A 17 16.632 -11.703 -4.778 1.00 0.00 H new ATOM 0 HB2 SER A 17 14.789 -11.822 -6.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 14.210 -12.140 -4.811 1.00 0.00 H new ATOM 0 HG SER A 17 12.775 -10.675 -5.548 1.00 0.00 H new ATOM 238 N ILE A 18 16.820 -10.285 -7.072 1.00 0.00 N ATOM 239 CA ILE A 18 17.436 -9.495 -8.128 1.00 0.00 C ATOM 240 C ILE A 18 16.551 -9.566 -9.381 1.00 0.00 C ATOM 241 O ILE A 18 16.448 -10.637 -9.977 1.00 0.00 O ATOM 242 CB ILE A 18 18.850 -10.025 -8.416 1.00 0.00 C ATOM 243 CG1 ILE A 18 19.812 -9.830 -7.228 1.00 0.00 C ATOM 244 CG2 ILE A 18 19.438 -9.411 -9.695 1.00 0.00 C ATOM 245 CD1 ILE A 18 20.173 -8.367 -6.946 1.00 0.00 C ATOM 0 H ILE A 18 16.564 -11.224 -7.377 1.00 0.00 H new ATOM 0 HA ILE A 18 17.525 -8.454 -7.818 1.00 0.00 H new ATOM 0 HB ILE A 18 18.742 -11.099 -8.571 1.00 0.00 H new ATOM 0 HG12 ILE A 18 19.360 -10.260 -6.334 1.00 0.00 H new ATOM 0 HG13 ILE A 18 20.728 -10.388 -7.421 1.00 0.00 H new ATOM 0 HG21 ILE A 18 20.438 -9.811 -9.864 1.00 0.00 H new ATOM 0 HG22 ILE A 18 18.800 -9.658 -10.544 1.00 0.00 H new ATOM 0 HG23 ILE A 18 19.494 -8.328 -9.586 1.00 0.00 H new ATOM 0 HD11 ILE A 18 20.853 -8.317 -6.096 1.00 0.00 H new ATOM 0 HD12 ILE A 18 20.656 -7.936 -7.823 1.00 0.00 H new ATOM 0 HD13 ILE A 18 19.267 -7.806 -6.719 1.00 0.00 H new ATOM 257 N PRO A 19 15.924 -8.455 -9.809 1.00 0.00 N ATOM 258 CA PRO A 19 15.826 -7.192 -9.090 1.00 0.00 C ATOM 259 C PRO A 19 14.910 -7.377 -7.869 1.00 0.00 C ATOM 260 O PRO A 19 14.021 -8.224 -7.911 1.00 0.00 O ATOM 261 CB PRO A 19 15.211 -6.209 -10.093 1.00 0.00 C ATOM 262 CG PRO A 19 14.353 -7.108 -10.984 1.00 0.00 C ATOM 263 CD PRO A 19 15.156 -8.407 -11.041 1.00 0.00 C ATOM 0 HA PRO A 19 16.788 -6.834 -8.724 1.00 0.00 H new ATOM 0 HB2 PRO A 19 14.612 -5.447 -9.594 1.00 0.00 H new ATOM 0 HB3 PRO A 19 15.977 -5.687 -10.667 1.00 0.00 H new ATOM 0 HG2 PRO A 19 13.361 -7.266 -10.561 1.00 0.00 H new ATOM 0 HG3 PRO A 19 14.212 -6.677 -11.975 1.00 0.00 H new ATOM 0 HD2 PRO A 19 14.496 -9.271 -11.124 1.00 0.00 H new ATOM 0 HD3 PRO A 19 15.812 -8.423 -11.911 1.00 0.00 H new ATOM 271 N PRO A 20 15.099 -6.609 -6.784 1.00 0.00 N ATOM 272 CA PRO A 20 14.257 -6.681 -5.601 1.00 0.00 C ATOM 273 C PRO A 20 12.919 -5.998 -5.887 1.00 0.00 C ATOM 274 O PRO A 20 12.890 -4.879 -6.397 1.00 0.00 O ATOM 275 CB PRO A 20 15.042 -5.957 -4.505 1.00 0.00 C ATOM 276 CG PRO A 20 15.837 -4.909 -5.283 1.00 0.00 C ATOM 277 CD PRO A 20 16.136 -5.605 -6.614 1.00 0.00 C ATOM 0 HA PRO A 20 14.028 -7.704 -5.301 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.380 -5.498 -3.771 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.697 -6.638 -3.961 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.262 -3.995 -5.428 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.752 -4.630 -4.761 1.00 0.00 H new ATOM 0 HD2 PRO A 20 16.127 -4.891 -7.438 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.125 -6.064 -6.601 1.00 0.00 H new ATOM 285 N GLN A 21 11.816 -6.665 -5.531 1.00 0.00 N ATOM 286 CA GLN A 21 10.475 -6.124 -5.604 1.00 0.00 C ATOM 287 C GLN A 21 10.031 -5.780 -4.184 1.00 0.00 C ATOM 288 O GLN A 21 10.284 -6.539 -3.249 1.00 0.00 O ATOM 289 CB GLN A 21 9.513 -7.094 -6.311 1.00 0.00 C ATOM 290 CG GLN A 21 9.418 -8.552 -5.828 1.00 0.00 C ATOM 291 CD GLN A 21 10.580 -9.473 -6.217 1.00 0.00 C ATOM 292 OE1 GLN A 21 10.719 -10.554 -5.651 1.00 0.00 O ATOM 293 NE2 GLN A 21 11.411 -9.080 -7.182 1.00 0.00 N ATOM 0 H GLN A 21 11.843 -7.621 -5.176 1.00 0.00 H new ATOM 0 HA GLN A 21 10.463 -5.218 -6.210 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.513 -6.664 -6.251 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.788 -7.116 -7.366 1.00 0.00 H new ATOM 0 HG2 GLN A 21 9.334 -8.548 -4.741 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.495 -8.982 -6.217 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.274 -8.177 -7.637 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.184 -9.682 -7.466 1.00 0.00 H new ATOM 302 N CYS A 22 9.394 -4.614 -4.039 1.00 0.00 N ATOM 303 CA CYS A 22 8.825 -4.119 -2.798 1.00 0.00 C ATOM 304 C CYS A 22 7.310 -4.202 -2.888 1.00 0.00 C ATOM 305 O CYS A 22 6.731 -4.104 -3.969 1.00 0.00 O ATOM 306 CB CYS A 22 9.262 -2.678 -2.526 1.00 0.00 C ATOM 307 SG CYS A 22 10.957 -2.452 -1.935 1.00 0.00 S ATOM 0 H CYS A 22 9.259 -3.970 -4.818 1.00 0.00 H new ATOM 0 HA CYS A 22 9.184 -4.732 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.141 -2.105 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.583 -2.248 -1.790 1.00 0.00 H new ATOM 312 N GLN A 23 6.684 -4.398 -1.728 1.00 0.00 N ATOM 313 CA GLN A 23 5.248 -4.540 -1.567 1.00 0.00 C ATOM 314 C GLN A 23 4.812 -3.703 -0.369 1.00 0.00 C ATOM 315 O GLN A 23 5.652 -3.181 0.362 1.00 0.00 O ATOM 316 CB GLN A 23 4.891 -6.022 -1.368 1.00 0.00 C ATOM 317 CG GLN A 23 5.236 -6.846 -2.617 1.00 0.00 C ATOM 318 CD GLN A 23 4.727 -8.285 -2.538 1.00 0.00 C ATOM 319 OE1 GLN A 23 4.027 -8.661 -1.601 1.00 0.00 O ATOM 320 NE2 GLN A 23 5.081 -9.102 -3.532 1.00 0.00 N ATOM 0 H GLN A 23 7.188 -4.464 -0.844 1.00 0.00 H new ATOM 0 HA GLN A 23 4.727 -4.189 -2.457 1.00 0.00 H new ATOM 0 HB2 GLN A 23 5.431 -6.417 -0.507 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.828 -6.117 -1.148 1.00 0.00 H new ATOM 0 HG2 GLN A 23 4.808 -6.362 -3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 23 6.317 -6.855 -2.753 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.663 -8.755 -4.294 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.769 -10.073 -3.530 1.00 0.00 H new ATOM 329 N CYS A 24 3.495 -3.589 -0.173 1.00 0.00 N ATOM 330 CA CYS A 24 2.896 -2.974 0.997 1.00 0.00 C ATOM 331 C CYS A 24 1.888 -3.950 1.589 1.00 0.00 C ATOM 332 O CYS A 24 1.107 -4.556 0.860 1.00 0.00 O ATOM 333 CB CYS A 24 2.275 -1.619 0.639 1.00 0.00 C ATOM 334 SG CYS A 24 3.509 -0.287 0.572 1.00 0.00 S ATOM 0 H CYS A 24 2.807 -3.932 -0.843 1.00 0.00 H new ATOM 0 HA CYS A 24 3.654 -2.765 1.752 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.774 -1.696 -0.326 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.512 -1.367 1.375 1.00 0.00 H new ATOM 339 N THR A 25 1.933 -4.111 2.917 1.00 0.00 N ATOM 340 CA THR A 25 0.988 -4.913 3.682 1.00 0.00 C ATOM 341 C THR A 25 0.193 -4.017 4.633 1.00 0.00 C ATOM 342 O THR A 25 -0.319 -4.488 5.647 1.00 0.00 O ATOM 343 CB THR A 25 1.741 -6.025 4.426 1.00 0.00 C ATOM 344 OG1 THR A 25 2.705 -5.481 5.304 1.00 0.00 O ATOM 345 CG2 THR A 25 2.435 -6.956 3.431 1.00 0.00 C ATOM 0 H THR A 25 2.648 -3.673 3.498 1.00 0.00 H new ATOM 0 HA THR A 25 0.273 -5.389 3.011 1.00 0.00 H new ATOM 0 HB THR A 25 1.012 -6.590 5.006 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.171 -6.207 5.768 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.965 -7.739 3.974 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.691 -7.408 2.776 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.145 -6.385 2.833 1.00 0.00 H new ATOM 353 N ASP A 26 0.072 -2.729 4.293 1.00 0.00 N ATOM 354 CA ASP A 26 -0.777 -1.792 4.999 1.00 0.00 C ATOM 355 C ASP A 26 -2.240 -2.116 4.723 1.00 0.00 C ATOM 356 O ASP A 26 -2.595 -2.634 3.665 1.00 0.00 O ATOM 357 CB ASP A 26 -0.437 -0.360 4.577 1.00 0.00 C ATOM 358 CG ASP A 26 -1.294 0.706 5.261 1.00 0.00 C ATOM 359 OD1 ASP A 26 -1.684 1.671 4.609 1.00 0.00 O ATOM 360 OD2 ASP A 26 -1.572 0.508 6.581 1.00 0.00 O ATOM 0 H ASP A 26 0.572 -2.313 3.508 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.604 -1.878 6.072 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.613 -0.166 4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.557 -0.271 3.497 1.00 0.00 H new ATOM 366 N VAL A 27 -3.066 -1.792 5.715 1.00 0.00 N ATOM 367 CA VAL A 27 -4.501 -2.000 5.738 1.00 0.00 C ATOM 368 C VAL A 27 -5.110 -0.717 6.303 1.00 0.00 C ATOM 369 O VAL A 27 -4.670 -0.236 7.347 1.00 0.00 O ATOM 370 CB VAL A 27 -4.829 -3.249 6.577 1.00 0.00 C ATOM 371 CG1 VAL A 27 -6.344 -3.482 6.627 1.00 0.00 C ATOM 372 CG2 VAL A 27 -4.129 -4.496 6.012 1.00 0.00 C ATOM 0 H VAL A 27 -2.726 -1.352 6.570 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.917 -2.189 4.749 1.00 0.00 H new ATOM 0 HB VAL A 27 -4.462 -3.074 7.588 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.556 -4.369 7.224 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.831 -2.617 7.077 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.723 -3.626 5.615 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.379 -5.362 6.624 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.461 -4.667 4.988 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -3.050 -4.343 6.022 1.00 0.00 H new ATOM 382 N ARG A 28 -6.060 -0.122 5.573 1.00 0.00 N ATOM 383 CA ARG A 28 -6.521 1.241 5.806 1.00 0.00 C ATOM 384 C ARG A 28 -7.841 1.446 5.049 1.00 0.00 C ATOM 385 O ARG A 28 -8.549 0.479 4.765 1.00 0.00 O ATOM 386 CB ARG A 28 -5.395 2.223 5.396 1.00 0.00 C ATOM 387 CG ARG A 28 -4.991 3.183 6.527 1.00 0.00 C ATOM 388 CD ARG A 28 -5.993 4.316 6.763 1.00 0.00 C ATOM 389 NE ARG A 28 -6.073 5.201 5.593 1.00 0.00 N ATOM 390 CZ ARG A 28 -6.883 6.267 5.487 1.00 0.00 C ATOM 391 NH1 ARG A 28 -7.701 6.606 6.493 1.00 0.00 N ATOM 392 NH2 ARG A 28 -6.878 6.987 4.358 1.00 0.00 N ATOM 0 H ARG A 28 -6.533 -0.583 4.796 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.731 1.433 6.858 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.521 1.653 5.082 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.724 2.804 4.534 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.876 2.614 7.450 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.017 3.614 6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.977 3.898 6.975 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.696 4.892 7.639 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.467 4.990 4.800 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.712 6.052 7.350 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.312 7.418 6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.263 6.724 3.588 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.490 7.798 4.268 1.00 0.00 H new ATOM 406 N GLU A 29 -8.176 2.701 4.727 1.00 0.00 N ATOM 407 CA GLU A 29 -9.331 3.075 3.930 1.00 0.00 C ATOM 408 C GLU A 29 -9.000 2.830 2.450 1.00 0.00 C ATOM 409 O GLU A 29 -8.392 1.813 2.128 1.00 0.00 O ATOM 410 CB GLU A 29 -9.676 4.534 4.268 1.00 0.00 C ATOM 411 CG GLU A 29 -11.149 4.877 4.026 1.00 0.00 C ATOM 412 CD GLU A 29 -11.456 6.340 4.348 1.00 0.00 C ATOM 413 OE1 GLU A 29 -10.562 7.078 4.760 1.00 0.00 O ATOM 414 OE2 GLU A 29 -12.747 6.728 4.148 1.00 0.00 O ATOM 0 H GLU A 29 -7.626 3.505 5.029 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.215 2.476 4.149 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.432 4.726 5.313 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -9.052 5.197 3.668 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -11.403 4.674 2.986 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.777 4.231 4.639 1.00 0.00 H new ATOM 422 N LYS A 30 -9.372 3.739 1.540 1.00 0.00 N ATOM 423 CA LYS A 30 -9.165 3.547 0.112 1.00 0.00 C ATOM 424 C LYS A 30 -7.675 3.462 -0.240 1.00 0.00 C ATOM 425 O LYS A 30 -6.809 3.866 0.536 1.00 0.00 O ATOM 426 CB LYS A 30 -9.843 4.669 -0.685 1.00 0.00 C ATOM 427 CG LYS A 30 -11.354 4.832 -0.451 1.00 0.00 C ATOM 428 CD LYS A 30 -12.132 3.555 -0.802 1.00 0.00 C ATOM 429 CE LYS A 30 -13.651 3.777 -0.824 1.00 0.00 C ATOM 430 NZ LYS A 30 -14.091 4.537 -2.010 1.00 0.00 N ATOM 0 H LYS A 30 -9.823 4.622 1.779 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.621 2.596 -0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.352 5.611 -0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.676 4.488 -1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.533 5.090 0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.727 5.661 -1.053 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.807 3.193 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.893 2.777 -0.077 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.157 2.812 -0.806 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -13.951 4.311 0.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.128 4.617 -2.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.670 5.488 -1.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.786 4.042 -2.872 1.00 0.00 H new ATOM 444 N CYS A 31 -7.398 2.919 -1.430 1.00 0.00 N ATOM 445 CA CYS A 31 -6.064 2.649 -1.942 1.00 0.00 C ATOM 446 C CYS A 31 -5.433 3.966 -2.400 1.00 0.00 C ATOM 447 O CYS A 31 -6.156 4.886 -2.784 1.00 0.00 O ATOM 448 CB CYS A 31 -6.135 1.657 -3.111 1.00 0.00 C ATOM 449 SG CYS A 31 -7.457 0.403 -3.100 1.00 0.00 S ATOM 0 H CYS A 31 -8.132 2.647 -2.084 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.453 2.206 -1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.231 2.234 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.180 1.133 -3.161 1.00 0.00 H new ATOM 454 N HIS A 32 -4.096 4.070 -2.367 1.00 0.00 N ATOM 455 CA HIS A 32 -3.437 5.333 -2.653 1.00 0.00 C ATOM 456 C HIS A 32 -3.384 5.674 -4.137 1.00 0.00 C ATOM 457 O HIS A 32 -3.617 4.834 -5.003 1.00 0.00 O ATOM 458 CB HIS A 32 -2.072 5.466 -1.973 1.00 0.00 C ATOM 459 CG HIS A 32 -0.988 4.483 -2.345 1.00 0.00 C ATOM 460 ND1 HIS A 32 -0.066 4.706 -3.354 1.00 0.00 N ATOM 461 CD2 HIS A 32 -0.675 3.284 -1.767 1.00 0.00 C ATOM 462 CE1 HIS A 32 0.776 3.663 -3.345 1.00 0.00 C ATOM 463 NE2 HIS A 32 0.451 2.782 -2.388 1.00 0.00 N ATOM 0 H HIS A 32 -3.465 3.300 -2.147 1.00 0.00 H new ATOM 0 HA HIS A 32 -4.078 6.090 -2.202 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.696 6.469 -2.176 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.229 5.397 -0.897 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.217 2.810 -0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.609 3.547 -4.022 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.938 1.914 -2.164 1.00 0.00 H new ATOM 472 N SER A 33 -3.059 6.945 -4.391 1.00 0.00 N ATOM 473 CA SER A 33 -2.951 7.556 -5.709 1.00 0.00 C ATOM 474 C SER A 33 -2.096 6.716 -6.657 1.00 0.00 C ATOM 475 O SER A 33 -2.428 6.579 -7.833 1.00 0.00 O ATOM 476 CB SER A 33 -2.377 8.966 -5.564 1.00 0.00 C ATOM 477 OG SER A 33 -2.375 9.642 -6.804 1.00 0.00 O ATOM 0 H SER A 33 -2.855 7.605 -3.641 1.00 0.00 H new ATOM 0 HA SER A 33 -3.947 7.610 -6.148 1.00 0.00 H new ATOM 0 HB2 SER A 33 -2.965 9.529 -4.840 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.360 8.910 -5.175 1.00 0.00 H new ATOM 0 HG SER A 33 -2.005 10.542 -6.685 1.00 0.00 H new ATOM 483 N ALA A 34 -1.002 6.159 -6.128 1.00 0.00 N ATOM 484 CA ALA A 34 -0.037 5.369 -6.882 1.00 0.00 C ATOM 485 C ALA A 34 -0.140 3.881 -6.549 1.00 0.00 C ATOM 486 O ALA A 34 0.867 3.175 -6.581 1.00 0.00 O ATOM 487 CB ALA A 34 1.371 5.900 -6.598 1.00 0.00 C ATOM 0 H ALA A 34 -0.762 6.250 -5.141 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.256 5.467 -7.945 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.100 5.315 -7.158 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.434 6.945 -6.902 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.582 5.819 -5.532 1.00 0.00 H new ATOM 493 N CYS A 35 -1.349 3.403 -6.232 1.00 0.00 N ATOM 494 CA CYS A 35 -1.617 1.997 -5.973 1.00 0.00 C ATOM 495 C CYS A 35 -2.227 1.362 -7.225 1.00 0.00 C ATOM 496 O CYS A 35 -3.216 1.877 -7.744 1.00 0.00 O ATOM 497 CB CYS A 35 -2.544 1.832 -4.766 1.00 0.00 C ATOM 498 SG CYS A 35 -2.627 0.112 -4.219 1.00 0.00 S ATOM 0 H CYS A 35 -2.175 3.996 -6.149 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.681 1.490 -5.736 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.190 2.458 -3.947 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -3.544 2.181 -5.024 1.00 0.00 H new ATOM 503 N LYS A 36 -1.638 0.259 -7.710 1.00 0.00 N ATOM 504 CA LYS A 36 -2.035 -0.401 -8.952 1.00 0.00 C ATOM 505 C LYS A 36 -2.775 -1.701 -8.660 1.00 0.00 C ATOM 506 O LYS A 36 -3.824 -1.962 -9.246 1.00 0.00 O ATOM 507 CB LYS A 36 -0.799 -0.670 -9.816 1.00 0.00 C ATOM 508 CG LYS A 36 -1.207 -0.869 -11.280 1.00 0.00 C ATOM 509 CD LYS A 36 0.021 -1.140 -12.156 1.00 0.00 C ATOM 510 CE LYS A 36 -0.326 -1.058 -13.648 1.00 0.00 C ATOM 511 NZ LYS A 36 -1.317 -2.071 -14.052 1.00 0.00 N ATOM 0 H LYS A 36 -0.860 -0.203 -7.239 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.712 0.257 -9.497 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -0.102 0.164 -9.736 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -0.279 -1.556 -9.453 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.905 -1.702 -11.357 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.728 0.018 -11.641 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.803 -0.417 -11.923 1.00 0.00 H new ATOM 0 HD3 LYS A 36 0.422 -2.128 -11.928 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -0.714 -0.065 -13.874 1.00 0.00 H new ATOM 0 HE3 LYS A 36 0.582 -1.187 -14.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.480 -2.008 -15.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.960 -3.019 -13.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.211 -1.902 -13.548 1.00 0.00 H new ATOM 525 N SER A 37 -2.228 -2.489 -7.732 1.00 0.00 N ATOM 526 CA SER A 37 -2.868 -3.685 -7.202 1.00 0.00 C ATOM 527 C SER A 37 -3.366 -3.350 -5.804 1.00 0.00 C ATOM 528 O SER A 37 -2.598 -2.874 -4.974 1.00 0.00 O ATOM 529 CB SER A 37 -1.882 -4.855 -7.147 1.00 0.00 C ATOM 530 OG SER A 37 -2.495 -5.994 -6.581 1.00 0.00 O ATOM 0 H SER A 37 -1.311 -2.307 -7.323 1.00 0.00 H new ATOM 0 HA SER A 37 -3.693 -3.988 -7.847 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.528 -5.087 -8.151 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.009 -4.575 -6.558 1.00 0.00 H new ATOM 0 HG SER A 37 -1.852 -6.733 -6.555 1.00 0.00 H new ATOM 536 N CYS A 38 -4.656 -3.585 -5.564 1.00 0.00 N ATOM 537 CA CYS A 38 -5.317 -3.329 -4.298 1.00 0.00 C ATOM 538 C CYS A 38 -6.413 -4.369 -4.116 1.00 0.00 C ATOM 539 O CYS A 38 -7.071 -4.748 -5.086 1.00 0.00 O ATOM 540 CB CYS A 38 -5.913 -1.919 -4.295 1.00 0.00 C ATOM 541 SG CYS A 38 -6.535 -1.379 -2.681 1.00 0.00 S ATOM 0 H CYS A 38 -5.283 -3.970 -6.271 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.603 -3.396 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.153 -1.215 -4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.728 -1.880 -5.018 1.00 0.00 H new ATOM 546 N LEU A 39 -6.597 -4.835 -2.879 1.00 0.00 N ATOM 547 CA LEU A 39 -7.610 -5.820 -2.537 1.00 0.00 C ATOM 548 C LEU A 39 -8.084 -5.553 -1.112 1.00 0.00 C ATOM 549 O LEU A 39 -7.339 -5.000 -0.305 1.00 0.00 O ATOM 550 CB LEU A 39 -7.024 -7.231 -2.706 1.00 0.00 C ATOM 551 CG LEU A 39 -8.033 -8.375 -2.497 1.00 0.00 C ATOM 552 CD1 LEU A 39 -9.179 -8.351 -3.518 1.00 0.00 C ATOM 553 CD2 LEU A 39 -7.311 -9.722 -2.611 1.00 0.00 C ATOM 0 H LEU A 39 -6.038 -4.532 -2.082 1.00 0.00 H new ATOM 0 HA LEU A 39 -8.473 -5.747 -3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.600 -7.316 -3.707 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.203 -7.356 -2.000 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.464 -8.239 -1.505 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.859 -9.180 -3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -9.722 -7.409 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.772 -8.446 -4.525 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -8.026 -10.532 -2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -6.861 -9.811 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -6.532 -9.783 -1.851 1.00 0.00 H new ATOM 565 N CYS A 40 -9.337 -5.919 -0.822 1.00 0.00 N ATOM 566 CA CYS A 40 -10.004 -5.606 0.431 1.00 0.00 C ATOM 567 C CYS A 40 -10.553 -6.869 1.083 1.00 0.00 C ATOM 568 O CYS A 40 -10.647 -7.919 0.448 1.00 0.00 O ATOM 569 CB CYS A 40 -11.137 -4.598 0.182 1.00 0.00 C ATOM 570 SG CYS A 40 -10.776 -3.200 -0.919 1.00 0.00 S ATOM 0 H CYS A 40 -9.920 -6.451 -1.468 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.276 -5.163 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.988 -5.141 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.450 -4.197 1.146 1.00 0.00 H new ATOM 575 N THR A 41 -10.928 -6.749 2.360 1.00 0.00 N ATOM 576 CA THR A 41 -11.629 -7.794 3.087 1.00 0.00 C ATOM 577 C THR A 41 -13.123 -7.709 2.791 1.00 0.00 C ATOM 578 O THR A 41 -13.644 -6.627 2.527 1.00 0.00 O ATOM 579 CB THR A 41 -11.396 -7.632 4.591 1.00 0.00 C ATOM 580 OG1 THR A 41 -11.719 -6.315 4.996 1.00 0.00 O ATOM 581 CG2 THR A 41 -9.953 -7.965 4.972 1.00 0.00 C ATOM 0 H THR A 41 -10.749 -5.914 2.917 1.00 0.00 H new ATOM 0 HA THR A 41 -11.249 -8.765 2.769 1.00 0.00 H new ATOM 0 HB THR A 41 -12.048 -8.335 5.109 1.00 0.00 H new ATOM 0 HG1 THR A 41 -12.392 -6.347 5.707 1.00 0.00 H new ATOM 0 HG21 THR A 41 -9.822 -7.840 6.047 1.00 0.00 H new ATOM 0 HG22 THR A 41 -9.733 -8.997 4.698 1.00 0.00 H new ATOM 0 HG23 THR A 41 -9.274 -7.296 4.443 1.00 0.00 H new ATOM 589 N ARG A 42 -13.812 -8.849 2.906 1.00 0.00 N ATOM 590 CA ARG A 42 -15.262 -8.928 2.815 1.00 0.00 C ATOM 591 C ARG A 42 -15.934 -8.697 4.177 1.00 0.00 C ATOM 592 O ARG A 42 -17.114 -9.003 4.335 1.00 0.00 O ATOM 593 CB ARG A 42 -15.663 -10.263 2.173 1.00 0.00 C ATOM 594 CG ARG A 42 -15.313 -11.493 3.015 1.00 0.00 C ATOM 595 CD ARG A 42 -15.772 -12.770 2.303 1.00 0.00 C ATOM 596 NE ARG A 42 -15.505 -13.960 3.122 1.00 0.00 N ATOM 597 CZ ARG A 42 -15.751 -15.225 2.739 1.00 0.00 C ATOM 598 NH1 ARG A 42 -16.272 -15.486 1.531 1.00 0.00 N ATOM 599 NH2 ARG A 42 -15.474 -16.235 3.576 1.00 0.00 N ATOM 0 H ARG A 42 -13.366 -9.752 3.067 1.00 0.00 H new ATOM 0 HA ARG A 42 -15.622 -8.124 2.173 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.737 -10.257 1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -15.173 -10.349 1.203 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -14.237 -11.531 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -15.790 -11.421 3.992 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.838 -12.706 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.258 -12.861 1.346 1.00 0.00 H new ATOM 0 HE ARG A 42 -15.104 -13.816 4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -16.486 -14.721 0.892 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -16.454 -16.450 1.252 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.079 -16.041 4.496 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.658 -17.197 3.292 1.00 0.00 H new ATOM 613 N SER A 43 -15.196 -8.163 5.161 1.00 0.00 N ATOM 614 CA SER A 43 -15.687 -7.894 6.496 1.00 0.00 C ATOM 615 C SER A 43 -16.552 -6.636 6.534 1.00 0.00 C ATOM 616 O SER A 43 -16.812 -6.001 5.512 1.00 0.00 O ATOM 617 CB SER A 43 -14.496 -7.769 7.453 1.00 0.00 C ATOM 618 OG SER A 43 -13.627 -6.720 7.074 1.00 0.00 O ATOM 0 H SER A 43 -14.218 -7.904 5.034 1.00 0.00 H new ATOM 0 HA SER A 43 -16.321 -8.723 6.811 1.00 0.00 H new ATOM 0 HB2 SER A 43 -14.860 -7.592 8.465 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.945 -8.709 7.472 1.00 0.00 H new ATOM 0 HG SER A 43 -13.998 -5.864 7.374 1.00 0.00 H new ATOM 624 N PHE A 44 -16.977 -6.288 7.751 1.00 0.00 N ATOM 625 CA PHE A 44 -17.717 -5.079 8.060 1.00 0.00 C ATOM 626 C PHE A 44 -17.119 -4.440 9.319 1.00 0.00 C ATOM 627 O PHE A 44 -17.202 -5.048 10.386 1.00 0.00 O ATOM 628 CB PHE A 44 -19.196 -5.415 8.259 1.00 0.00 C ATOM 629 CG PHE A 44 -20.045 -4.178 8.466 1.00 0.00 C ATOM 630 CD1 PHE A 44 -20.400 -3.377 7.364 1.00 0.00 C ATOM 631 CD2 PHE A 44 -20.448 -3.803 9.762 1.00 0.00 C ATOM 632 CE1 PHE A 44 -21.128 -2.191 7.561 1.00 0.00 C ATOM 633 CE2 PHE A 44 -21.177 -2.618 9.957 1.00 0.00 C ATOM 634 CZ PHE A 44 -21.510 -1.808 8.858 1.00 0.00 C ATOM 0 H PHE A 44 -16.805 -6.867 8.573 1.00 0.00 H new ATOM 0 HA PHE A 44 -17.642 -4.369 7.236 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -19.562 -5.962 7.390 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.304 -6.075 9.120 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -20.113 -3.674 6.366 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.196 -4.427 10.607 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -21.394 -1.574 6.715 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -21.482 -2.329 10.952 1.00 0.00 H new ATOM 0 HZ PHE A 44 -22.060 -0.891 9.010 1.00 0.00 H new ATOM 644 N PRO A 45 -16.519 -3.239 9.235 1.00 0.00 N ATOM 645 CA PRO A 45 -16.334 -2.440 8.031 1.00 0.00 C ATOM 646 C PRO A 45 -15.285 -3.096 7.120 1.00 0.00 C ATOM 647 O PRO A 45 -14.307 -3.645 7.625 1.00 0.00 O ATOM 648 CB PRO A 45 -15.861 -1.072 8.534 1.00 0.00 C ATOM 649 CG PRO A 45 -15.118 -1.409 9.826 1.00 0.00 C ATOM 650 CD PRO A 45 -15.945 -2.564 10.388 1.00 0.00 C ATOM 0 HA PRO A 45 -17.245 -2.353 7.439 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.209 -0.581 7.811 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.699 -0.399 8.716 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.086 -1.703 9.636 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.087 -0.561 10.510 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -15.322 -3.244 10.969 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.725 -2.198 11.055 1.00 0.00 H new ATOM 658 N PRO A 46 -15.461 -3.059 5.788 1.00 0.00 N ATOM 659 CA PRO A 46 -14.500 -3.611 4.849 1.00 0.00 C ATOM 660 C PRO A 46 -13.255 -2.724 4.828 1.00 0.00 C ATOM 661 O PRO A 46 -13.351 -1.518 4.603 1.00 0.00 O ATOM 662 CB PRO A 46 -15.216 -3.625 3.496 1.00 0.00 C ATOM 663 CG PRO A 46 -16.180 -2.445 3.602 1.00 0.00 C ATOM 664 CD PRO A 46 -16.583 -2.464 5.078 1.00 0.00 C ATOM 0 HA PRO A 46 -14.168 -4.615 5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.517 -3.501 2.669 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -15.745 -4.564 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -15.701 -1.506 3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -17.042 -2.567 2.946 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -16.785 -1.456 5.441 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -17.493 -3.045 5.227 1.00 0.00 H new ATOM 672 N GLN A 47 -12.088 -3.330 5.061 1.00 0.00 N ATOM 673 CA GLN A 47 -10.812 -2.647 5.107 1.00 0.00 C ATOM 674 C GLN A 47 -10.061 -2.998 3.830 1.00 0.00 C ATOM 675 O GLN A 47 -9.959 -4.173 3.478 1.00 0.00 O ATOM 676 CB GLN A 47 -10.036 -3.125 6.338 1.00 0.00 C ATOM 677 CG GLN A 47 -10.699 -2.713 7.660 1.00 0.00 C ATOM 678 CD GLN A 47 -10.799 -1.196 7.818 1.00 0.00 C ATOM 679 OE1 GLN A 47 -11.895 -0.649 7.920 1.00 0.00 O ATOM 680 NE2 GLN A 47 -9.653 -0.512 7.842 1.00 0.00 N ATOM 0 H GLN A 47 -12.013 -4.334 5.226 1.00 0.00 H new ATOM 0 HA GLN A 47 -10.938 -1.567 5.178 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.946 -4.211 6.305 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.024 -2.720 6.303 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.698 -3.147 7.712 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.128 -3.125 8.492 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.764 -1.004 7.754 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.667 0.502 7.948 1.00 0.00 H new ATOM 689 N CYS A 48 -9.551 -1.974 3.137 1.00 0.00 N ATOM 690 CA CYS A 48 -8.882 -2.118 1.859 1.00 0.00 C ATOM 691 C CYS A 48 -7.385 -1.933 2.051 1.00 0.00 C ATOM 692 O CYS A 48 -6.934 -1.261 2.978 1.00 0.00 O ATOM 693 CB CYS A 48 -9.451 -1.126 0.850 1.00 0.00 C ATOM 694 SG CYS A 48 -11.098 -1.525 0.220 1.00 0.00 S ATOM 0 H CYS A 48 -9.597 -1.009 3.463 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.054 -3.118 1.462 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.486 -0.140 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.764 -1.056 0.006 1.00 0.00 H new ATOM 699 N ARG A 49 -6.624 -2.625 1.202 1.00 0.00 N ATOM 700 CA ARG A 49 -5.229 -2.934 1.434 1.00 0.00 C ATOM 701 C ARG A 49 -4.509 -2.837 0.095 1.00 0.00 C ATOM 702 O ARG A 49 -4.860 -3.542 -0.852 1.00 0.00 O ATOM 703 CB ARG A 49 -5.093 -4.348 2.006 1.00 0.00 C ATOM 704 CG ARG A 49 -6.245 -4.776 2.915 1.00 0.00 C ATOM 705 CD ARG A 49 -6.081 -6.223 3.372 1.00 0.00 C ATOM 706 NE ARG A 49 -6.689 -7.149 2.407 1.00 0.00 N ATOM 707 CZ ARG A 49 -6.077 -7.782 1.393 1.00 0.00 C ATOM 708 NH1 ARG A 49 -4.765 -7.648 1.155 1.00 0.00 N ATOM 709 NH2 ARG A 49 -6.806 -8.571 0.597 1.00 0.00 N ATOM 0 H ARG A 49 -6.976 -2.990 0.317 1.00 0.00 H new ATOM 0 HA ARG A 49 -4.795 -2.237 2.152 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.016 -5.055 1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.161 -4.411 2.567 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.288 -4.120 3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.191 -4.665 2.385 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -5.022 -6.455 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.544 -6.355 4.350 1.00 0.00 H new ATOM 0 HE ARG A 49 -7.686 -7.331 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.197 -7.049 1.754 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.335 -8.145 0.375 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.806 -8.682 0.766 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.362 -9.062 -0.179 1.00 0.00 H new ATOM 723 N CYS A 50 -3.511 -1.959 0.012 1.00 0.00 N ATOM 724 CA CYS A 50 -2.762 -1.751 -1.214 1.00 0.00 C ATOM 725 C CYS A 50 -1.663 -2.807 -1.310 1.00 0.00 C ATOM 726 O CYS A 50 -0.861 -2.936 -0.389 1.00 0.00 O ATOM 727 CB CYS A 50 -2.174 -0.337 -1.247 1.00 0.00 C ATOM 728 SG CYS A 50 -1.209 -0.029 -2.746 1.00 0.00 S ATOM 0 H CYS A 50 -3.204 -1.377 0.792 1.00 0.00 H new ATOM 0 HA CYS A 50 -3.426 -1.851 -2.073 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.982 0.392 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.540 -0.189 -0.373 1.00 0.00 H new ATOM 733 N TYR A 51 -1.640 -3.553 -2.422 1.00 0.00 N ATOM 734 CA TYR A 51 -0.688 -4.622 -2.699 1.00 0.00 C ATOM 735 C TYR A 51 0.157 -4.310 -3.936 1.00 0.00 C ATOM 736 O TYR A 51 0.637 -5.224 -4.607 1.00 0.00 O ATOM 737 CB TYR A 51 -1.449 -5.950 -2.860 1.00 0.00 C ATOM 738 CG TYR A 51 -0.854 -7.062 -2.022 1.00 0.00 C ATOM 739 CD1 TYR A 51 -1.034 -7.053 -0.628 1.00 0.00 C ATOM 740 CD2 TYR A 51 -0.091 -8.081 -2.625 1.00 0.00 C ATOM 741 CE1 TYR A 51 -0.439 -8.047 0.166 1.00 0.00 C ATOM 742 CE2 TYR A 51 0.484 -9.090 -1.832 1.00 0.00 C ATOM 743 CZ TYR A 51 0.308 -9.074 -0.436 1.00 0.00 C ATOM 744 OH TYR A 51 0.853 -10.059 0.335 1.00 0.00 O ATOM 0 H TYR A 51 -2.311 -3.419 -3.178 1.00 0.00 H new ATOM 0 HA TYR A 51 0.003 -4.708 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.492 -5.804 -2.578 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.441 -6.245 -3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -1.631 -6.280 -0.167 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.052 -8.087 -3.695 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.556 -8.022 1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.061 -9.877 -2.294 1.00 0.00 H new ATOM 0 HH TYR A 51 1.337 -10.691 -0.236 1.00 0.00 H new ATOM 754 N ASP A 52 0.339 -3.020 -4.242 1.00 0.00 N ATOM 755 CA ASP A 52 1.082 -2.567 -5.407 1.00 0.00 C ATOM 756 C ASP A 52 2.505 -3.119 -5.371 1.00 0.00 C ATOM 757 O ASP A 52 3.085 -3.256 -4.294 1.00 0.00 O ATOM 758 CB ASP A 52 1.085 -1.034 -5.433 1.00 0.00 C ATOM 759 CG ASP A 52 1.738 -0.466 -6.692 1.00 0.00 C ATOM 760 OD1 ASP A 52 1.590 -1.047 -7.762 1.00 0.00 O ATOM 761 OD2 ASP A 52 2.446 0.687 -6.531 1.00 0.00 O ATOM 0 H ASP A 52 -0.033 -2.258 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 52 0.606 -2.935 -6.316 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.059 -0.672 -5.366 1.00 0.00 H new ATOM 0 HB3 ASP A 52 1.613 -0.661 -4.555 1.00 0.00 H new ATOM 767 N ILE A 53 3.071 -3.392 -6.552 1.00 0.00 N ATOM 768 CA ILE A 53 4.429 -3.893 -6.674 1.00 0.00 C ATOM 769 C ILE A 53 5.281 -2.709 -7.095 1.00 0.00 C ATOM 770 O ILE A 53 4.915 -1.952 -7.994 1.00 0.00 O ATOM 771 CB ILE A 53 4.543 -5.034 -7.700 1.00 0.00 C ATOM 772 CG1 ILE A 53 3.507 -6.148 -7.468 1.00 0.00 C ATOM 773 CG2 ILE A 53 5.977 -5.597 -7.682 1.00 0.00 C ATOM 774 CD1 ILE A 53 3.520 -6.725 -6.050 1.00 0.00 C ATOM 0 H ILE A 53 2.594 -3.269 -7.445 1.00 0.00 H new ATOM 0 HA ILE A 53 4.759 -4.316 -5.725 1.00 0.00 H new ATOM 0 HB ILE A 53 4.325 -4.621 -8.685 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.513 -5.755 -7.680 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.690 -6.954 -8.179 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.060 -6.406 -8.408 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.682 -4.806 -7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.206 -5.979 -6.687 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.762 -7.504 -5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.501 -7.150 -5.839 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.306 -5.933 -5.333 1.00 0.00 H new ATOM 786 N THR A 54 6.390 -2.531 -6.381 1.00 0.00 N ATOM 787 CA THR A 54 7.256 -1.374 -6.467 1.00 0.00 C ATOM 788 C THR A 54 8.705 -1.857 -6.393 1.00 0.00 C ATOM 789 O THR A 54 8.963 -3.059 -6.436 1.00 0.00 O ATOM 790 CB THR A 54 6.887 -0.397 -5.333 1.00 0.00 C ATOM 791 OG1 THR A 54 6.886 -1.059 -4.085 1.00 0.00 O ATOM 792 CG2 THR A 54 5.509 0.236 -5.554 1.00 0.00 C ATOM 0 H THR A 54 6.716 -3.219 -5.703 1.00 0.00 H new ATOM 0 HA THR A 54 7.133 -0.837 -7.408 1.00 0.00 H new ATOM 0 HB THR A 54 7.641 0.390 -5.337 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.491 -0.596 -3.469 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.286 0.918 -4.733 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.508 0.787 -6.494 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.751 -0.546 -5.592 1.00 0.00 H new ATOM 800 N ASP A 55 9.650 -0.919 -6.282 1.00 0.00 N ATOM 801 CA ASP A 55 11.064 -1.194 -6.046 1.00 0.00 C ATOM 802 C ASP A 55 11.568 -0.361 -4.858 1.00 0.00 C ATOM 803 O ASP A 55 12.770 -0.177 -4.685 1.00 0.00 O ATOM 804 CB ASP A 55 11.829 -0.868 -7.335 1.00 0.00 C ATOM 805 CG ASP A 55 13.001 -1.816 -7.581 1.00 0.00 C ATOM 806 OD1 ASP A 55 13.011 -2.509 -8.596 1.00 0.00 O ATOM 807 OD2 ASP A 55 13.981 -1.829 -6.636 1.00 0.00 O ATOM 0 H ASP A 55 9.444 0.077 -6.356 1.00 0.00 H new ATOM 0 HA ASP A 55 11.222 -2.242 -5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 55 11.144 -0.917 -8.181 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.200 0.156 -7.284 1.00 0.00 H new ATOM 813 N PHE A 56 10.636 0.184 -4.070 1.00 0.00 N ATOM 814 CA PHE A 56 10.877 1.235 -3.099 1.00 0.00 C ATOM 815 C PHE A 56 9.766 1.254 -2.047 1.00 0.00 C ATOM 816 O PHE A 56 8.797 0.502 -2.139 1.00 0.00 O ATOM 817 CB PHE A 56 10.940 2.572 -3.852 1.00 0.00 C ATOM 818 CG PHE A 56 9.867 2.744 -4.919 1.00 0.00 C ATOM 819 CD1 PHE A 56 8.564 3.135 -4.558 1.00 0.00 C ATOM 820 CD2 PHE A 56 10.164 2.477 -6.270 1.00 0.00 C ATOM 821 CE1 PHE A 56 7.552 3.191 -5.532 1.00 0.00 C ATOM 822 CE2 PHE A 56 9.150 2.529 -7.241 1.00 0.00 C ATOM 823 CZ PHE A 56 7.841 2.878 -6.871 1.00 0.00 C ATOM 0 H PHE A 56 9.660 -0.111 -4.098 1.00 0.00 H new ATOM 0 HA PHE A 56 11.818 1.060 -2.577 1.00 0.00 H new ATOM 0 HB2 PHE A 56 10.853 3.385 -3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.920 2.665 -4.321 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.342 3.392 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.175 2.231 -6.560 1.00 0.00 H new ATOM 0 HE1 PHE A 56 6.549 3.476 -5.250 1.00 0.00 H new ATOM 0 HE2 PHE A 56 9.377 2.301 -8.272 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.058 2.906 -7.614 1.00 0.00 H new ATOM 833 N CYS A 57 9.918 2.144 -1.061 1.00 0.00 N ATOM 834 CA CYS A 57 8.949 2.400 0.000 1.00 0.00 C ATOM 835 C CYS A 57 8.569 3.880 0.002 1.00 0.00 C ATOM 836 O CYS A 57 9.404 4.743 -0.268 1.00 0.00 O ATOM 837 CB CYS A 57 9.540 1.995 1.354 1.00 0.00 C ATOM 838 SG CYS A 57 8.490 2.332 2.795 1.00 0.00 S ATOM 0 H CYS A 57 10.752 2.726 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 57 8.051 1.807 -0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.762 0.928 1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 57 10.488 2.515 1.487 1.00 0.00 H new ATOM 843 N TYR A 58 7.300 4.155 0.320 1.00 0.00 N ATOM 844 CA TYR A 58 6.741 5.485 0.477 1.00 0.00 C ATOM 845 C TYR A 58 6.836 5.906 1.948 1.00 0.00 C ATOM 846 O TYR A 58 6.902 5.044 2.824 1.00 0.00 O ATOM 847 CB TYR A 58 5.274 5.435 0.036 1.00 0.00 C ATOM 848 CG TYR A 58 5.065 5.314 -1.461 1.00 0.00 C ATOM 849 CD1 TYR A 58 5.396 6.394 -2.300 1.00 0.00 C ATOM 850 CD2 TYR A 58 4.538 4.133 -2.017 1.00 0.00 C ATOM 851 CE1 TYR A 58 5.192 6.302 -3.686 1.00 0.00 C ATOM 852 CE2 TYR A 58 4.339 4.039 -3.405 1.00 0.00 C ATOM 853 CZ TYR A 58 4.647 5.129 -4.237 1.00 0.00 C ATOM 854 OH TYR A 58 4.422 5.044 -5.581 1.00 0.00 O ATOM 0 H TYR A 58 6.612 3.419 0.480 1.00 0.00 H new ATOM 0 HA TYR A 58 7.288 6.208 -0.128 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.790 4.590 0.526 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.772 6.337 0.387 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.809 7.297 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.287 3.300 -1.377 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.453 7.131 -4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 58 3.949 3.128 -3.833 1.00 0.00 H new ATOM 0 HH TYR A 58 4.044 4.166 -5.794 1.00 0.00 H new ATOM 864 N PRO A 59 6.816 7.216 2.249 1.00 0.00 N ATOM 865 CA PRO A 59 6.779 7.714 3.616 1.00 0.00 C ATOM 866 C PRO A 59 5.474 7.305 4.309 1.00 0.00 C ATOM 867 O PRO A 59 4.507 6.908 3.655 1.00 0.00 O ATOM 868 CB PRO A 59 6.928 9.234 3.505 1.00 0.00 C ATOM 869 CG PRO A 59 6.377 9.544 2.114 1.00 0.00 C ATOM 870 CD PRO A 59 6.790 8.318 1.301 1.00 0.00 C ATOM 0 HA PRO A 59 7.577 7.294 4.229 1.00 0.00 H new ATOM 0 HB2 PRO A 59 6.367 9.751 4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 59 7.968 9.544 3.603 1.00 0.00 H new ATOM 0 HG2 PRO A 59 5.295 9.673 2.128 1.00 0.00 H new ATOM 0 HG3 PRO A 59 6.802 10.461 1.706 1.00 0.00 H new ATOM 0 HD2 PRO A 59 6.083 8.125 0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 59 7.767 8.463 0.841 1.00 0.00 H new ATOM 878 N SER A 60 5.463 7.382 5.646 1.00 0.00 N ATOM 879 CA SER A 60 4.377 6.896 6.473 1.00 0.00 C ATOM 880 C SER A 60 3.072 7.644 6.207 1.00 0.00 C ATOM 881 O SER A 60 3.064 8.864 6.049 1.00 0.00 O ATOM 882 CB SER A 60 4.769 6.943 7.952 1.00 0.00 C ATOM 883 OG SER A 60 5.785 7.899 8.194 1.00 0.00 O ATOM 0 H SER A 60 6.227 7.793 6.182 1.00 0.00 H new ATOM 0 HA SER A 60 4.193 5.856 6.204 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.892 7.183 8.553 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.113 5.958 8.269 1.00 0.00 H new ATOM 0 HG SER A 60 6.009 7.904 9.148 1.00 0.00 H new ATOM 889 N CYS A 61 1.970 6.887 6.166 1.00 0.00 N ATOM 890 CA CYS A 61 0.634 7.418 5.919 1.00 0.00 C ATOM 891 C CYS A 61 0.024 8.005 7.192 1.00 0.00 C ATOM 892 O CYS A 61 0.589 7.888 8.280 1.00 0.00 O ATOM 893 CB CYS A 61 -0.284 6.329 5.343 1.00 0.00 C ATOM 894 SG CYS A 61 -1.473 6.932 4.112 1.00 0.00 S ATOM 0 H CYS A 61 1.986 5.877 6.306 1.00 0.00 H new ATOM 0 HA CYS A 61 0.728 8.221 5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.332 5.554 4.887 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.831 5.861 6.161 1.00 0.00 H new ATOM 899 N SER A 62 -1.157 8.609 7.038 1.00 0.00 N ATOM 900 CA SER A 62 -1.994 9.122 8.106 1.00 0.00 C ATOM 901 C SER A 62 -3.467 8.937 7.729 1.00 0.00 C ATOM 902 O SER A 62 -4.308 9.107 8.638 1.00 0.00 O ATOM 903 CB SER A 62 -1.685 10.601 8.331 1.00 0.00 C ATOM 904 OG SER A 62 -0.331 10.786 8.688 1.00 0.00 O ATOM 905 OXT SER A 62 -3.735 8.643 6.541 1.00 0.00 O ATOM 0 H SER A 62 -1.569 8.757 6.116 1.00 0.00 H new ATOM 0 HA SER A 62 -1.793 8.577 9.028 1.00 0.00 H new ATOM 0 HB2 SER A 62 -1.906 11.164 7.425 1.00 0.00 H new ATOM 0 HB3 SER A 62 -2.329 10.995 9.117 1.00 0.00 H new ATOM 0 HG SER A 62 -0.156 11.740 8.825 1.00 0.00 H new TER 911 SER A 62