USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 251 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 136:sc= -0.0911 (180deg=-0.965) USER MOD Single : A 3 MET CE :methyl -169:sc= -1.23 (180deg=-2.01) USER MOD Single : A 7 THR OG1 : rot -170:sc= -2.55! USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.315 USER MOD Single : A 10 HIS : no HD1:sc= -2.93! K(o=-2.9!,f=-1.4) USER MOD Single : A 11 GLN : amide:sc= -0.647 X(o=-0.65,f=-0.37) USER MOD Single : A 12 MET CE :methyl -121:sc= -0.818 (180deg=-5.44!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.592 X(o=-0.59,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.065 1.666 8.005 1.00 0.00 N ATOM 2 CA MET A 1 -4.791 1.633 7.233 1.00 0.00 C ATOM 3 C MET A 1 -4.056 0.323 7.519 1.00 0.00 C ATOM 4 O MET A 1 -4.264 -0.307 8.537 1.00 0.00 O ATOM 5 CB MET A 1 -3.914 2.818 7.647 1.00 0.00 C ATOM 6 CG MET A 1 -3.610 2.735 9.145 1.00 0.00 C ATOM 7 SD MET A 1 -4.046 4.302 9.939 1.00 0.00 S ATOM 8 CE MET A 1 -4.084 3.696 11.643 1.00 0.00 C ATOM 0 H1 MET A 1 -6.185 2.604 8.437 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.863 1.475 7.366 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.038 0.942 8.751 1.00 0.00 H new ATOM 0 HA MET A 1 -5.008 1.699 6.167 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.985 2.812 7.077 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.422 3.756 7.420 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.173 1.918 9.596 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.553 2.518 9.301 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.338 4.516 12.315 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.832 2.908 11.732 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.105 3.299 11.910 1.00 0.00 H new ATOM 20 N CYS A 2 -3.197 -0.093 6.628 1.00 0.00 N ATOM 21 CA CYS A 2 -2.452 -1.364 6.851 1.00 0.00 C ATOM 22 C CYS A 2 -0.954 -1.110 6.668 1.00 0.00 C ATOM 23 O CYS A 2 -0.401 -1.369 5.621 1.00 0.00 O ATOM 24 CB CYS A 2 -2.917 -2.410 5.836 1.00 0.00 C ATOM 25 SG CYS A 2 -2.793 -4.062 6.569 1.00 0.00 S ATOM 0 H CYS A 2 -2.980 0.392 5.757 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.641 -1.727 7.861 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.946 -2.210 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.307 -2.354 4.935 1.00 0.00 H new ATOM 30 N MET A 3 -0.304 -0.599 7.681 1.00 0.00 N ATOM 31 CA MET A 3 1.159 -0.312 7.588 1.00 0.00 C ATOM 32 C MET A 3 1.371 1.062 6.944 1.00 0.00 C ATOM 33 O MET A 3 0.425 1.731 6.578 1.00 0.00 O ATOM 34 CB MET A 3 1.869 -1.420 6.778 1.00 0.00 C ATOM 35 CG MET A 3 2.091 -0.990 5.320 1.00 0.00 C ATOM 36 SD MET A 3 1.985 -2.439 4.241 1.00 0.00 S ATOM 37 CE MET A 3 3.254 -3.432 5.063 1.00 0.00 C ATOM 0 H MET A 3 -0.729 -0.366 8.578 1.00 0.00 H new ATOM 0 HA MET A 3 1.592 -0.298 8.588 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.828 -1.654 7.240 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.272 -2.332 6.804 1.00 0.00 H new ATOM 0 HG2 MET A 3 1.344 -0.252 5.030 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.066 -0.515 5.214 1.00 0.00 H new ATOM 0 HE1 MET A 3 3.495 -4.297 4.446 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.150 -2.829 5.209 1.00 0.00 H new ATOM 0 HE3 MET A 3 2.882 -3.769 6.031 1.00 0.00 H new ATOM 47 N PRO A 4 2.615 1.432 6.836 1.00 0.00 N ATOM 48 CA PRO A 4 2.938 2.746 6.234 1.00 0.00 C ATOM 49 C PRO A 4 3.121 2.616 4.718 1.00 0.00 C ATOM 50 O PRO A 4 3.004 1.544 4.158 1.00 0.00 O ATOM 51 CB PRO A 4 4.252 3.152 6.904 1.00 0.00 C ATOM 52 CG PRO A 4 4.903 1.847 7.403 1.00 0.00 C ATOM 53 CD PRO A 4 3.773 0.811 7.516 1.00 0.00 C ATOM 0 HA PRO A 4 2.147 3.481 6.385 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.905 3.668 6.200 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.071 3.838 7.732 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.673 1.508 6.710 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.388 1.999 8.367 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.051 -0.130 7.041 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.545 0.587 8.558 1.00 0.00 H new ATOM 61 N CYS A 5 3.411 3.702 4.052 1.00 0.00 N ATOM 62 CA CYS A 5 3.604 3.651 2.581 1.00 0.00 C ATOM 63 C CYS A 5 4.778 4.554 2.191 1.00 0.00 C ATOM 64 O CYS A 5 4.664 5.400 1.326 1.00 0.00 O ATOM 65 CB CYS A 5 2.332 4.133 1.877 1.00 0.00 C ATOM 66 SG CYS A 5 1.579 2.758 0.969 1.00 0.00 S ATOM 0 H CYS A 5 3.522 4.626 4.470 1.00 0.00 H new ATOM 0 HA CYS A 5 3.816 2.625 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.627 4.528 2.609 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.570 4.947 1.192 1.00 0.00 H new ATOM 71 N PHE A 6 5.907 4.381 2.824 1.00 0.00 N ATOM 72 CA PHE A 6 7.086 5.229 2.491 1.00 0.00 C ATOM 73 C PHE A 6 8.370 4.452 2.779 1.00 0.00 C ATOM 74 O PHE A 6 8.964 4.582 3.831 1.00 0.00 O ATOM 75 CB PHE A 6 7.059 6.498 3.342 1.00 0.00 C ATOM 76 CG PHE A 6 5.893 7.358 2.921 1.00 0.00 C ATOM 77 CD1 PHE A 6 6.036 8.261 1.860 1.00 0.00 C ATOM 78 CD2 PHE A 6 4.668 7.252 3.588 1.00 0.00 C ATOM 79 CE1 PHE A 6 4.955 9.057 1.467 1.00 0.00 C ATOM 80 CE2 PHE A 6 3.585 8.047 3.195 1.00 0.00 C ATOM 81 CZ PHE A 6 3.728 8.950 2.134 1.00 0.00 C ATOM 0 H PHE A 6 6.063 3.689 3.557 1.00 0.00 H new ATOM 0 HA PHE A 6 7.052 5.498 1.435 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.972 6.240 4.397 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.992 7.048 3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.982 8.343 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.558 6.556 4.407 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.066 9.754 0.649 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.639 7.964 3.710 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.893 9.563 1.830 1.00 0.00 H new ATOM 91 N THR A 7 8.803 3.642 1.853 1.00 0.00 N ATOM 92 CA THR A 7 10.047 2.855 2.072 1.00 0.00 C ATOM 93 C THR A 7 11.008 3.085 0.905 1.00 0.00 C ATOM 94 O THR A 7 11.958 3.835 1.008 1.00 0.00 O ATOM 95 CB THR A 7 9.701 1.366 2.158 1.00 0.00 C ATOM 96 OG1 THR A 7 8.334 1.180 1.814 1.00 0.00 O ATOM 97 CG2 THR A 7 9.950 0.862 3.582 1.00 0.00 C ATOM 0 H THR A 7 8.348 3.491 0.953 1.00 0.00 H new ATOM 0 HA THR A 7 10.519 3.174 3.001 1.00 0.00 H new ATOM 0 HB THR A 7 10.328 0.805 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.068 0.259 2.018 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.703 -0.198 3.641 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.999 1.005 3.840 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.325 1.420 4.280 1.00 0.00 H new ATOM 105 N THR A 8 10.768 2.443 -0.206 1.00 0.00 N ATOM 106 CA THR A 8 11.667 2.620 -1.380 1.00 0.00 C ATOM 107 C THR A 8 10.885 2.339 -2.666 1.00 0.00 C ATOM 108 O THR A 8 9.768 1.863 -2.632 1.00 0.00 O ATOM 109 CB THR A 8 12.842 1.646 -1.268 1.00 0.00 C ATOM 110 OG1 THR A 8 13.592 1.670 -2.474 1.00 0.00 O ATOM 111 CG2 THR A 8 12.316 0.230 -1.020 1.00 0.00 C ATOM 0 H THR A 8 9.987 1.803 -0.351 1.00 0.00 H new ATOM 0 HA THR A 8 12.044 3.642 -1.404 1.00 0.00 H new ATOM 0 HB THR A 8 13.480 1.943 -0.436 1.00 0.00 H new ATOM 0 HG1 THR A 8 14.346 1.048 -2.403 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.155 -0.461 -0.941 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.742 0.212 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.675 -0.071 -1.849 1.00 0.00 H new ATOM 119 N ASP A 9 11.462 2.631 -3.802 1.00 0.00 N ATOM 120 CA ASP A 9 10.747 2.380 -5.087 1.00 0.00 C ATOM 121 C ASP A 9 11.012 0.944 -5.547 1.00 0.00 C ATOM 122 O ASP A 9 11.826 0.700 -6.415 1.00 0.00 O ATOM 123 CB ASP A 9 11.249 3.359 -6.150 1.00 0.00 C ATOM 124 CG ASP A 9 10.110 4.296 -6.559 1.00 0.00 C ATOM 125 OD1 ASP A 9 8.989 3.827 -6.650 1.00 0.00 O ATOM 126 OD2 ASP A 9 10.381 5.466 -6.772 1.00 0.00 O ATOM 0 H ASP A 9 12.395 3.032 -3.895 1.00 0.00 H new ATOM 0 HA ASP A 9 9.676 2.522 -4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.087 3.937 -5.761 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.615 2.813 -7.019 1.00 0.00 H new ATOM 131 N HIS A 10 10.327 -0.007 -4.972 1.00 0.00 N ATOM 132 CA HIS A 10 10.536 -1.426 -5.374 1.00 0.00 C ATOM 133 C HIS A 10 9.259 -2.220 -5.091 1.00 0.00 C ATOM 134 O HIS A 10 9.258 -3.168 -4.330 1.00 0.00 O ATOM 135 CB HIS A 10 11.698 -2.016 -4.572 1.00 0.00 C ATOM 136 CG HIS A 10 12.986 -1.791 -5.318 1.00 0.00 C ATOM 137 ND1 HIS A 10 14.224 -1.864 -4.698 1.00 0.00 N ATOM 138 CD2 HIS A 10 13.244 -1.491 -6.634 1.00 0.00 C ATOM 139 CE1 HIS A 10 15.160 -1.614 -5.631 1.00 0.00 C ATOM 140 NE2 HIS A 10 14.618 -1.380 -6.829 1.00 0.00 N ATOM 0 H HIS A 10 9.631 0.138 -4.241 1.00 0.00 H new ATOM 0 HA HIS A 10 10.770 -1.478 -6.437 1.00 0.00 H new ATOM 0 HB2 HIS A 10 11.749 -1.550 -3.588 1.00 0.00 H new ATOM 0 HB3 HIS A 10 11.539 -3.082 -4.412 1.00 0.00 H new ATOM 0 HD2 HIS A 10 12.495 -1.361 -7.401 1.00 0.00 H new ATOM 0 HE1 HIS A 10 16.222 -1.604 -5.435 1.00 0.00 H new ATOM 0 HE2 HIS A 10 15.106 -1.166 -7.699 1.00 0.00 H new ATOM 148 N GLN A 11 8.168 -1.831 -5.692 1.00 0.00 N ATOM 149 CA GLN A 11 6.884 -2.550 -5.458 1.00 0.00 C ATOM 150 C GLN A 11 6.427 -2.308 -4.018 1.00 0.00 C ATOM 151 O GLN A 11 5.941 -3.200 -3.351 1.00 0.00 O ATOM 152 CB GLN A 11 7.082 -4.050 -5.688 1.00 0.00 C ATOM 153 CG GLN A 11 6.181 -4.510 -6.835 1.00 0.00 C ATOM 154 CD GLN A 11 6.435 -3.634 -8.062 1.00 0.00 C ATOM 155 OE1 GLN A 11 5.511 -3.245 -8.748 1.00 0.00 O ATOM 156 NE2 GLN A 11 7.660 -3.304 -8.370 1.00 0.00 N ATOM 0 H GLN A 11 8.111 -1.043 -6.337 1.00 0.00 H new ATOM 0 HA GLN A 11 6.128 -2.179 -6.150 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.125 -4.259 -5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 11 6.844 -4.603 -4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.381 -5.555 -7.073 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.134 -4.445 -6.538 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.436 -3.630 -7.794 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.841 -2.720 -9.186 1.00 0.00 H new ATOM 165 N MET A 12 6.579 -1.105 -3.535 1.00 0.00 N ATOM 166 CA MET A 12 6.154 -0.800 -2.140 1.00 0.00 C ATOM 167 C MET A 12 4.658 -1.053 -2.004 1.00 0.00 C ATOM 168 O MET A 12 4.208 -1.731 -1.103 1.00 0.00 O ATOM 169 CB MET A 12 6.437 0.668 -1.832 1.00 0.00 C ATOM 170 CG MET A 12 6.741 0.827 -0.341 1.00 0.00 C ATOM 171 SD MET A 12 5.328 1.603 0.481 1.00 0.00 S ATOM 172 CE MET A 12 4.625 0.096 1.195 1.00 0.00 C ATOM 0 H MET A 12 6.980 -0.319 -4.047 1.00 0.00 H new ATOM 0 HA MET A 12 6.704 -1.436 -1.446 1.00 0.00 H new ATOM 0 HB2 MET A 12 7.281 1.019 -2.426 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.578 1.280 -2.106 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.946 -0.146 0.105 1.00 0.00 H new ATOM 0 HG3 MET A 12 7.635 1.435 -0.204 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.607 -0.039 0.829 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.232 -0.762 0.905 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.612 0.180 2.282 1.00 0.00 H new ATOM 182 N ALA A 13 3.883 -0.502 -2.893 1.00 0.00 N ATOM 183 CA ALA A 13 2.409 -0.698 -2.826 1.00 0.00 C ATOM 184 C ALA A 13 2.077 -2.185 -2.979 1.00 0.00 C ATOM 185 O ALA A 13 0.962 -2.605 -2.747 1.00 0.00 O ATOM 186 CB ALA A 13 1.735 0.092 -3.949 1.00 0.00 C ATOM 0 H ALA A 13 4.208 0.078 -3.667 1.00 0.00 H new ATOM 0 HA ALA A 13 2.044 -0.344 -1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.656 -0.053 -3.899 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.965 1.152 -3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.103 -0.259 -4.913 1.00 0.00 H new ATOM 192 N ARG A 14 3.031 -2.985 -3.367 1.00 0.00 N ATOM 193 CA ARG A 14 2.758 -4.441 -3.528 1.00 0.00 C ATOM 194 C ARG A 14 2.362 -5.035 -2.176 1.00 0.00 C ATOM 195 O ARG A 14 1.694 -6.047 -2.103 1.00 0.00 O ATOM 196 CB ARG A 14 4.015 -5.143 -4.043 1.00 0.00 C ATOM 197 CG ARG A 14 3.621 -6.226 -5.048 1.00 0.00 C ATOM 198 CD ARG A 14 4.620 -7.383 -4.972 1.00 0.00 C ATOM 199 NE ARG A 14 4.693 -8.059 -6.297 1.00 0.00 N ATOM 200 CZ ARG A 14 5.827 -8.550 -6.718 1.00 0.00 C ATOM 201 NH1 ARG A 14 6.351 -9.582 -6.115 1.00 0.00 N ATOM 202 NH2 ARG A 14 6.436 -8.008 -7.739 1.00 0.00 N ATOM 0 H ARG A 14 3.986 -2.695 -3.579 1.00 0.00 H new ATOM 0 HA ARG A 14 1.946 -4.582 -4.241 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.681 -4.420 -4.514 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.563 -5.586 -3.212 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.615 -6.586 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.604 -5.812 -6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.604 -7.011 -4.686 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.313 -8.094 -4.205 1.00 0.00 H new ATOM 0 HE ARG A 14 3.857 -8.138 -6.876 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.875 -10.003 -5.317 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.237 -9.968 -6.442 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.025 -7.201 -8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.322 -8.392 -8.067 1.00 0.00 H new ATOM 216 N LYS A 15 2.769 -4.413 -1.105 1.00 0.00 N ATOM 217 CA LYS A 15 2.419 -4.938 0.242 1.00 0.00 C ATOM 218 C LYS A 15 1.374 -4.025 0.887 1.00 0.00 C ATOM 219 O LYS A 15 0.753 -4.376 1.869 1.00 0.00 O ATOM 220 CB LYS A 15 3.673 -4.989 1.125 1.00 0.00 C ATOM 221 CG LYS A 15 4.710 -3.976 0.628 1.00 0.00 C ATOM 222 CD LYS A 15 5.998 -4.119 1.440 1.00 0.00 C ATOM 223 CE LYS A 15 5.916 -3.229 2.682 1.00 0.00 C ATOM 224 NZ LYS A 15 7.009 -3.593 3.626 1.00 0.00 N ATOM 0 H LYS A 15 3.330 -3.561 -1.106 1.00 0.00 H new ATOM 0 HA LYS A 15 2.013 -5.945 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.408 -4.771 2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.097 -5.993 1.109 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.915 -4.140 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.319 -2.963 0.724 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.143 -5.159 1.733 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.858 -3.836 0.832 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.001 -2.180 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.947 -3.350 3.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.954 -2.989 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.908 -4.589 3.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.929 -3.456 3.161 1.00 0.00 H new ATOM 238 N CYS A 16 1.168 -2.860 0.337 1.00 0.00 N ATOM 239 CA CYS A 16 0.154 -1.929 0.912 1.00 0.00 C ATOM 240 C CYS A 16 -1.213 -2.260 0.311 1.00 0.00 C ATOM 241 O CYS A 16 -2.245 -1.943 0.867 1.00 0.00 O ATOM 242 CB CYS A 16 0.544 -0.486 0.569 1.00 0.00 C ATOM 243 SG CYS A 16 -0.864 0.625 0.835 1.00 0.00 S ATOM 0 H CYS A 16 1.658 -2.511 -0.487 1.00 0.00 H new ATOM 0 HA CYS A 16 0.110 -2.038 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.385 -0.173 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.872 -0.427 -0.469 1.00 0.00 H new ATOM 248 N ASP A 17 -1.219 -2.905 -0.820 1.00 0.00 N ATOM 249 CA ASP A 17 -2.504 -3.276 -1.474 1.00 0.00 C ATOM 250 C ASP A 17 -2.954 -4.634 -0.936 1.00 0.00 C ATOM 251 O ASP A 17 -4.079 -4.811 -0.515 1.00 0.00 O ATOM 252 CB ASP A 17 -2.280 -3.384 -2.984 1.00 0.00 C ATOM 253 CG ASP A 17 -3.624 -3.365 -3.714 1.00 0.00 C ATOM 254 OD1 ASP A 17 -4.634 -3.570 -3.061 1.00 0.00 O ATOM 255 OD2 ASP A 17 -3.621 -3.144 -4.914 1.00 0.00 O ATOM 0 H ASP A 17 -0.381 -3.194 -1.325 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.263 -2.522 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.658 -2.557 -3.328 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.744 -4.304 -3.216 1.00 0.00 H new ATOM 260 N ASP A 18 -2.070 -5.597 -0.951 1.00 0.00 N ATOM 261 CA ASP A 18 -2.427 -6.953 -0.445 1.00 0.00 C ATOM 262 C ASP A 18 -2.802 -6.864 1.035 1.00 0.00 C ATOM 263 O ASP A 18 -3.647 -7.593 1.514 1.00 0.00 O ATOM 264 CB ASP A 18 -1.228 -7.889 -0.612 1.00 0.00 C ATOM 265 CG ASP A 18 -1.333 -8.613 -1.956 1.00 0.00 C ATOM 266 OD1 ASP A 18 -1.690 -7.967 -2.927 1.00 0.00 O ATOM 267 OD2 ASP A 18 -1.056 -9.801 -1.991 1.00 0.00 O ATOM 0 H ASP A 18 -1.114 -5.501 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.274 -7.341 -1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.299 -7.321 -0.564 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.201 -8.613 0.203 1.00 0.00 H new ATOM 272 N CYS A 19 -2.180 -5.978 1.762 1.00 0.00 N ATOM 273 CA CYS A 19 -2.506 -5.845 3.208 1.00 0.00 C ATOM 274 C CYS A 19 -4.007 -5.592 3.345 1.00 0.00 C ATOM 275 O CYS A 19 -4.642 -6.017 4.290 1.00 0.00 O ATOM 276 CB CYS A 19 -1.736 -4.657 3.786 1.00 0.00 C ATOM 277 SG CYS A 19 -1.329 -4.978 5.521 1.00 0.00 S ATOM 0 H CYS A 19 -1.461 -5.342 1.417 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.230 -6.753 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.824 -4.490 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.334 -3.749 3.705 1.00 0.00 H new ATOM 282 N CYS A 20 -4.571 -4.901 2.396 1.00 0.00 N ATOM 283 CA CYS A 20 -6.030 -4.604 2.437 1.00 0.00 C ATOM 284 C CYS A 20 -6.821 -5.873 2.111 1.00 0.00 C ATOM 285 O CYS A 20 -7.921 -6.068 2.587 1.00 0.00 O ATOM 286 CB CYS A 20 -6.347 -3.526 1.399 1.00 0.00 C ATOM 287 SG CYS A 20 -5.458 -2.011 1.828 1.00 0.00 S ATOM 0 H CYS A 20 -4.079 -4.525 1.585 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.306 -4.254 3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.055 -3.864 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.420 -3.337 1.369 1.00 0.00 H new ATOM 292 N GLY A 21 -6.268 -6.735 1.304 1.00 0.00 N ATOM 293 CA GLY A 21 -6.987 -7.990 0.945 1.00 0.00 C ATOM 294 C GLY A 21 -6.408 -8.552 -0.354 1.00 0.00 C ATOM 295 O GLY A 21 -6.190 -9.740 -0.484 1.00 0.00 O ATOM 0 H GLY A 21 -5.348 -6.625 0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.888 -8.721 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.052 -7.791 0.825 1.00 0.00 H new ATOM 299 N GLY A 22 -6.153 -7.706 -1.316 1.00 0.00 N ATOM 300 CA GLY A 22 -5.586 -8.188 -2.604 1.00 0.00 C ATOM 301 C GLY A 22 -5.467 -7.018 -3.584 1.00 0.00 C ATOM 302 O GLY A 22 -6.076 -5.982 -3.407 1.00 0.00 O ATOM 0 H GLY A 22 -6.314 -6.700 -1.263 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.607 -8.636 -2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.224 -8.965 -3.025 1.00 0.00 H new ATOM 306 N LYS A 23 -4.687 -7.176 -4.621 1.00 0.00 N ATOM 307 CA LYS A 23 -4.530 -6.071 -5.611 1.00 0.00 C ATOM 308 C LYS A 23 -5.912 -5.615 -6.086 1.00 0.00 C ATOM 309 O LYS A 23 -6.605 -6.327 -6.787 1.00 0.00 O ATOM 310 CB LYS A 23 -3.711 -6.565 -6.808 1.00 0.00 C ATOM 311 CG LYS A 23 -4.330 -7.849 -7.366 1.00 0.00 C ATOM 312 CD LYS A 23 -3.341 -8.516 -8.324 1.00 0.00 C ATOM 313 CE LYS A 23 -3.722 -8.182 -9.769 1.00 0.00 C ATOM 314 NZ LYS A 23 -3.654 -9.418 -10.600 1.00 0.00 N ATOM 0 H LYS A 23 -4.153 -8.021 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.012 -5.234 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.682 -5.798 -7.582 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.681 -6.750 -6.504 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.579 -8.529 -6.552 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.260 -7.621 -7.887 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.328 -8.172 -8.115 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.347 -9.596 -8.176 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.728 -7.763 -9.803 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.047 -7.425 -10.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.913 -9.191 -11.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.687 -9.799 -10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.315 -10.127 -10.223 1.00 0.00 H new ATOM 328 N GLY A 24 -6.320 -4.434 -5.709 1.00 0.00 N ATOM 329 CA GLY A 24 -7.657 -3.936 -6.138 1.00 0.00 C ATOM 330 C GLY A 24 -8.339 -3.220 -4.971 1.00 0.00 C ATOM 331 O GLY A 24 -9.376 -2.610 -5.131 1.00 0.00 O ATOM 0 H GLY A 24 -5.785 -3.793 -5.123 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.548 -3.255 -6.982 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.274 -4.768 -6.477 1.00 0.00 H new ATOM 335 N ARG A 25 -7.769 -3.289 -3.799 1.00 0.00 N ATOM 336 CA ARG A 25 -8.402 -2.610 -2.631 1.00 0.00 C ATOM 337 C ARG A 25 -7.323 -2.103 -1.671 1.00 0.00 C ATOM 338 O ARG A 25 -7.470 -2.178 -0.468 1.00 0.00 O ATOM 339 CB ARG A 25 -9.325 -3.586 -1.885 1.00 0.00 C ATOM 340 CG ARG A 25 -9.047 -5.030 -2.321 1.00 0.00 C ATOM 341 CD ARG A 25 -9.313 -5.979 -1.150 1.00 0.00 C ATOM 342 NE ARG A 25 -10.631 -6.645 -1.341 1.00 0.00 N ATOM 343 CZ ARG A 25 -10.826 -7.852 -0.882 1.00 0.00 C ATOM 344 NH1 ARG A 25 -10.301 -8.877 -1.498 1.00 0.00 N ATOM 345 NH2 ARG A 25 -11.547 -8.035 0.189 1.00 0.00 N ATOM 0 H ARG A 25 -6.899 -3.782 -3.599 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.989 -1.767 -2.997 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.173 -3.489 -0.810 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.367 -3.334 -2.084 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.681 -5.294 -3.167 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.014 -5.128 -2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.522 -6.726 -1.086 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.306 -5.426 -0.211 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.382 -6.158 -1.831 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.739 -8.735 -2.337 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.453 -9.820 -1.140 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.959 -7.235 0.669 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.699 -8.978 0.547 1.00 0.00 H new ATOM 359 N GLY A 26 -6.247 -1.578 -2.187 1.00 0.00 N ATOM 360 CA GLY A 26 -5.173 -1.064 -1.292 1.00 0.00 C ATOM 361 C GLY A 26 -4.069 -0.387 -2.107 1.00 0.00 C ATOM 362 O GLY A 26 -3.644 -0.875 -3.134 1.00 0.00 O ATOM 0 H GLY A 26 -6.065 -1.483 -3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.594 -0.354 -0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.752 -1.885 -0.712 1.00 0.00 H new ATOM 366 N LYS A 27 -3.609 0.746 -1.647 1.00 0.00 N ATOM 367 CA LYS A 27 -2.535 1.481 -2.377 1.00 0.00 C ATOM 368 C LYS A 27 -1.921 2.527 -1.442 1.00 0.00 C ATOM 369 O LYS A 27 -2.313 2.654 -0.300 1.00 0.00 O ATOM 370 CB LYS A 27 -3.138 2.178 -3.599 1.00 0.00 C ATOM 371 CG LYS A 27 -2.318 1.834 -4.844 1.00 0.00 C ATOM 372 CD LYS A 27 -3.218 1.144 -5.872 1.00 0.00 C ATOM 373 CE LYS A 27 -2.472 -0.039 -6.494 1.00 0.00 C ATOM 374 NZ LYS A 27 -2.986 -0.280 -7.872 1.00 0.00 N ATOM 0 H LYS A 27 -3.933 1.197 -0.791 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.764 0.783 -2.703 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.173 1.864 -3.735 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.149 3.257 -3.446 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.888 2.740 -5.271 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.487 1.182 -4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.135 0.798 -5.394 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.510 1.852 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.402 0.167 -6.524 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.608 -0.931 -5.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.480 -1.084 -8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.003 -0.494 -7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.834 0.569 -8.453 1.00 0.00 H new ATOM 388 N CYS A 28 -0.965 3.281 -1.913 1.00 0.00 N ATOM 389 CA CYS A 28 -0.339 4.317 -1.039 1.00 0.00 C ATOM 390 C CYS A 28 -1.096 5.645 -1.204 1.00 0.00 C ATOM 391 O CYS A 28 -1.217 6.155 -2.300 1.00 0.00 O ATOM 392 CB CYS A 28 1.120 4.521 -1.451 1.00 0.00 C ATOM 393 SG CYS A 28 2.099 3.082 -0.957 1.00 0.00 S ATOM 0 H CYS A 28 -0.591 3.226 -2.860 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.384 3.990 -0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.187 4.666 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.518 5.422 -0.983 1.00 0.00 H new ATOM 398 N TYR A 29 -1.607 6.221 -0.141 1.00 0.00 N ATOM 399 CA TYR A 29 -2.340 7.510 -0.285 1.00 0.00 C ATOM 400 C TYR A 29 -2.120 8.359 0.966 1.00 0.00 C ATOM 401 O TYR A 29 -1.836 7.848 2.032 1.00 0.00 O ATOM 402 CB TYR A 29 -3.833 7.230 -0.451 1.00 0.00 C ATOM 403 CG TYR A 29 -4.144 6.975 -1.907 1.00 0.00 C ATOM 404 CD1 TYR A 29 -4.056 8.020 -2.835 1.00 0.00 C ATOM 405 CD2 TYR A 29 -4.525 5.694 -2.326 1.00 0.00 C ATOM 406 CE1 TYR A 29 -4.349 7.783 -4.183 1.00 0.00 C ATOM 407 CE2 TYR A 29 -4.817 5.459 -3.675 1.00 0.00 C ATOM 408 CZ TYR A 29 -4.730 6.502 -4.603 1.00 0.00 C ATOM 409 OH TYR A 29 -5.023 6.269 -5.932 1.00 0.00 O ATOM 0 H TYR A 29 -1.547 5.855 0.809 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.970 8.044 -1.160 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.120 6.366 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.414 8.077 -0.088 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.762 9.008 -2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.593 4.889 -1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.281 8.588 -4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.110 4.471 -3.999 1.00 0.00 H new ATOM 0 HH TYR A 29 -5.268 5.328 -6.053 1.00 0.00 H new ATOM 419 N GLY A 30 -2.248 9.651 0.852 1.00 0.00 N ATOM 420 CA GLY A 30 -2.044 10.519 2.041 1.00 0.00 C ATOM 421 C GLY A 30 -0.685 10.204 2.668 1.00 0.00 C ATOM 422 O GLY A 30 0.309 10.102 1.976 1.00 0.00 O ATOM 0 H GLY A 30 -2.484 10.141 -0.011 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.089 11.569 1.752 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.840 10.354 2.767 1.00 0.00 H new ATOM 426 N PRO A 31 -0.688 10.057 3.965 1.00 0.00 N ATOM 427 CA PRO A 31 0.585 9.749 4.652 1.00 0.00 C ATOM 428 C PRO A 31 0.546 8.340 5.253 1.00 0.00 C ATOM 429 O PRO A 31 1.051 8.105 6.334 1.00 0.00 O ATOM 430 CB PRO A 31 0.690 10.802 5.755 1.00 0.00 C ATOM 431 CG PRO A 31 -0.746 11.289 6.022 1.00 0.00 C ATOM 432 CD PRO A 31 -1.565 10.942 4.769 1.00 0.00 C ATOM 0 HA PRO A 31 1.438 9.772 3.974 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.131 10.378 6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.330 11.628 5.445 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.163 10.803 6.904 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -0.763 12.362 6.211 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -2.496 10.440 5.033 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -1.834 11.840 4.213 1.00 0.00 H new ATOM 440 N GLN A 32 -0.046 7.401 4.565 1.00 0.00 N ATOM 441 CA GLN A 32 -0.107 6.013 5.107 1.00 0.00 C ATOM 442 C GLN A 32 -0.698 5.063 4.061 1.00 0.00 C ATOM 443 O GLN A 32 -1.100 5.472 2.989 1.00 0.00 O ATOM 444 CB GLN A 32 -0.982 5.993 6.362 1.00 0.00 C ATOM 445 CG GLN A 32 -0.253 5.243 7.477 1.00 0.00 C ATOM 446 CD GLN A 32 0.297 6.244 8.494 1.00 0.00 C ATOM 447 OE1 GLN A 32 -0.446 6.799 9.280 1.00 0.00 O ATOM 448 NE2 GLN A 32 1.575 6.501 8.513 1.00 0.00 N ATOM 0 H GLN A 32 -0.488 7.534 3.655 1.00 0.00 H new ATOM 0 HA GLN A 32 0.902 5.686 5.356 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.205 7.012 6.679 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.935 5.510 6.147 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.935 4.548 7.968 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.560 4.650 7.059 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.199 6.035 7.854 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.951 7.168 9.187 1.00 0.00 H new ATOM 457 N CYS A 33 -0.749 3.795 4.370 1.00 0.00 N ATOM 458 CA CYS A 33 -1.307 2.803 3.406 1.00 0.00 C ATOM 459 C CYS A 33 -2.835 2.792 3.513 1.00 0.00 C ATOM 460 O CYS A 33 -3.388 2.587 4.574 1.00 0.00 O ATOM 461 CB CYS A 33 -0.761 1.415 3.750 1.00 0.00 C ATOM 462 SG CYS A 33 -1.529 0.169 2.685 1.00 0.00 S ATOM 0 H CYS A 33 -0.426 3.402 5.254 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.019 3.072 2.390 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.321 1.398 3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.961 1.185 4.796 1.00 0.00 H new ATOM 467 N LEU A 34 -3.523 3.015 2.424 1.00 0.00 N ATOM 468 CA LEU A 34 -5.014 3.021 2.477 1.00 0.00 C ATOM 469 C LEU A 34 -5.563 1.719 1.882 1.00 0.00 C ATOM 470 O LEU A 34 -4.824 0.824 1.523 1.00 0.00 O ATOM 471 CB LEU A 34 -5.553 4.216 1.682 1.00 0.00 C ATOM 472 CG LEU A 34 -5.140 5.528 2.362 1.00 0.00 C ATOM 473 CD1 LEU A 34 -6.027 6.668 1.855 1.00 0.00 C ATOM 474 CD2 LEU A 34 -5.304 5.404 3.880 1.00 0.00 C ATOM 0 H LEU A 34 -3.119 3.192 1.504 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.333 3.102 3.516 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.168 4.188 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.639 4.158 1.614 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.097 5.737 2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.733 7.600 2.338 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.911 6.767 0.776 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.069 6.450 2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.009 6.339 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.346 5.189 4.117 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.674 4.595 4.249 1.00 0.00 H new ATOM 486 N CYS A 35 -6.862 1.611 1.783 1.00 0.00 N ATOM 487 CA CYS A 35 -7.480 0.373 1.224 1.00 0.00 C ATOM 488 C CYS A 35 -8.643 0.758 0.304 1.00 0.00 C ATOM 489 O CYS A 35 -8.758 1.890 -0.124 1.00 0.00 O ATOM 490 CB CYS A 35 -7.998 -0.487 2.377 1.00 0.00 C ATOM 491 SG CYS A 35 -6.589 -1.177 3.277 1.00 0.00 S ATOM 0 H CYS A 35 -7.525 2.332 2.067 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.740 -0.188 0.653 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.615 0.113 3.046 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.629 -1.289 1.994 1.00 0.00 H new ATOM 496 N ARG A 36 -9.508 -0.170 -0.002 1.00 0.00 N ATOM 497 CA ARG A 36 -10.662 0.146 -0.887 1.00 0.00 C ATOM 498 C ARG A 36 -11.604 -1.060 -0.943 1.00 0.00 C ATOM 499 O ARG A 36 -11.341 -2.025 -0.244 1.00 0.00 O ATOM 500 CB ARG A 36 -10.158 0.466 -2.296 1.00 0.00 C ATOM 501 CG ARG A 36 -11.002 1.591 -2.899 1.00 0.00 C ATOM 502 CD ARG A 36 -10.669 2.912 -2.204 1.00 0.00 C ATOM 503 NE ARG A 36 -11.353 4.032 -2.910 1.00 0.00 N ATOM 504 CZ ARG A 36 -10.951 5.261 -2.727 1.00 0.00 C ATOM 505 NH1 ARG A 36 -10.633 5.670 -1.528 1.00 0.00 N ATOM 506 NH2 ARG A 36 -10.866 6.078 -3.741 1.00 0.00 N ATOM 507 OXT ARG A 36 -12.573 -0.997 -1.681 1.00 0.00 O ATOM 0 H ARG A 36 -9.464 -1.135 0.324 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.197 1.009 -0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.110 0.763 -2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.216 -0.423 -2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.807 1.672 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.062 1.365 -2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.987 2.877 -1.162 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.591 3.073 -2.203 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.135 3.839 -3.536 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.699 5.030 -0.737 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.319 6.630 -1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.114 5.757 -4.677 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.552 7.038 -3.598 1.00 0.00 H new TER 521 ARG A 36