USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=5 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 Set 1.1: A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 GLN : amide:sc= -3.14! C(o=-3.1!,f=-4.8!) USER MOD Single : A 1 MET N :NH3+ 160:sc= -0.439 (180deg=-1.46!) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -85:sc= -1.77! USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 11 GLN : amide:sc= -0.0491 X(o=-0.049,f=0) USER MOD Single : A 12 MET CE :methyl -151:sc= -2.82 (180deg=-4.53!) 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 ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.351 1.637 8.634 1.00 0.00 N ATOM 2 CA MET A 1 -4.316 1.712 7.564 1.00 0.00 C ATOM 3 C MET A 1 -3.309 0.571 7.741 1.00 0.00 C ATOM 4 O MET A 1 -3.103 0.075 8.831 1.00 0.00 O ATOM 5 CB MET A 1 -3.587 3.055 7.653 1.00 0.00 C ATOM 6 CG MET A 1 -3.427 3.456 9.121 1.00 0.00 C ATOM 7 SD MET A 1 -2.168 2.415 9.897 1.00 0.00 S ATOM 8 CE MET A 1 -2.129 3.256 11.497 1.00 0.00 C ATOM 0 H1 MET A 1 -5.818 2.561 8.730 1.00 0.00 H new ATOM 0 H2 MET A 1 -6.057 0.916 8.384 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.900 1.382 9.536 1.00 0.00 H new ATOM 0 HA MET A 1 -4.796 1.622 6.590 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.609 2.982 7.177 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.147 3.820 7.115 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.141 4.505 9.193 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.377 3.347 9.644 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.403 2.768 12.147 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.844 4.298 11.353 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.116 3.210 11.957 1.00 0.00 H new ATOM 20 N CYS A 2 -2.684 0.148 6.675 1.00 0.00 N ATOM 21 CA CYS A 2 -1.694 -0.961 6.783 1.00 0.00 C ATOM 22 C CYS A 2 -0.328 -0.488 6.279 1.00 0.00 C ATOM 23 O CYS A 2 -0.170 -0.128 5.129 1.00 0.00 O ATOM 24 CB CYS A 2 -2.164 -2.141 5.935 1.00 0.00 C ATOM 25 SG CYS A 2 -1.376 -3.658 6.526 1.00 0.00 S ATOM 0 H CYS A 2 -2.816 0.522 5.735 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.607 -1.266 7.826 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.248 -2.235 5.993 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.914 -1.973 4.888 1.00 0.00 H new ATOM 30 N MET A 3 0.663 -0.492 7.131 1.00 0.00 N ATOM 31 CA MET A 3 2.020 -0.048 6.701 1.00 0.00 C ATOM 32 C MET A 3 1.942 1.373 6.141 1.00 0.00 C ATOM 33 O MET A 3 0.877 1.857 5.815 1.00 0.00 O ATOM 34 CB MET A 3 2.543 -0.992 5.610 1.00 0.00 C ATOM 35 CG MET A 3 4.061 -1.165 5.728 1.00 0.00 C ATOM 36 SD MET A 3 4.498 -1.732 7.393 1.00 0.00 S ATOM 37 CE MET A 3 5.084 -3.378 6.926 1.00 0.00 C ATOM 0 H MET A 3 0.591 -0.784 8.106 1.00 0.00 H new ATOM 0 HA MET A 3 2.694 -0.066 7.558 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.053 -1.962 5.696 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.292 -0.594 4.627 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.411 -1.884 4.987 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.560 -0.220 5.515 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.409 -3.915 7.817 1.00 0.00 H new ATOM 0 HE2 MET A 3 4.276 -3.929 6.445 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.921 -3.284 6.234 1.00 0.00 H new ATOM 47 N PRO A 4 3.088 1.989 6.042 1.00 0.00 N ATOM 48 CA PRO A 4 3.131 3.365 5.501 1.00 0.00 C ATOM 49 C PRO A 4 3.792 3.368 4.121 1.00 0.00 C ATOM 50 O PRO A 4 3.874 2.352 3.459 1.00 0.00 O ATOM 51 CB PRO A 4 3.980 4.143 6.507 1.00 0.00 C ATOM 52 CG PRO A 4 4.837 3.102 7.246 1.00 0.00 C ATOM 53 CD PRO A 4 4.121 1.754 7.079 1.00 0.00 C ATOM 0 HA PRO A 4 2.139 3.799 5.375 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.609 4.875 6.001 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.349 4.693 7.205 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.844 3.061 6.830 1.00 0.00 H new ATOM 0 HG3 PRO A 4 4.938 3.360 8.300 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.817 0.974 6.772 1.00 0.00 H new ATOM 0 HD3 PRO A 4 3.671 1.428 8.017 1.00 0.00 H new ATOM 61 N CYS A 5 4.268 4.501 3.685 1.00 0.00 N ATOM 62 CA CYS A 5 4.925 4.570 2.357 1.00 0.00 C ATOM 63 C CYS A 5 6.031 5.626 2.389 1.00 0.00 C ATOM 64 O CYS A 5 5.834 6.733 2.854 1.00 0.00 O ATOM 65 CB CYS A 5 3.892 4.937 1.290 1.00 0.00 C ATOM 66 SG CYS A 5 3.592 3.503 0.228 1.00 0.00 S ATOM 0 H CYS A 5 4.228 5.383 4.195 1.00 0.00 H new ATOM 0 HA CYS A 5 5.359 3.599 2.117 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.962 5.255 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.250 5.776 0.694 1.00 0.00 H new ATOM 71 N PHE A 6 7.196 5.293 1.905 1.00 0.00 N ATOM 72 CA PHE A 6 8.316 6.275 1.911 1.00 0.00 C ATOM 73 C PHE A 6 8.572 6.770 0.487 1.00 0.00 C ATOM 74 O PHE A 6 9.413 6.249 -0.217 1.00 0.00 O ATOM 75 CB PHE A 6 9.577 5.602 2.456 1.00 0.00 C ATOM 76 CG PHE A 6 9.365 5.245 3.907 1.00 0.00 C ATOM 77 CD1 PHE A 6 9.665 6.176 4.909 1.00 0.00 C ATOM 78 CD2 PHE A 6 8.865 3.983 4.250 1.00 0.00 C ATOM 79 CE1 PHE A 6 9.467 5.845 6.254 1.00 0.00 C ATOM 80 CE2 PHE A 6 8.666 3.652 5.597 1.00 0.00 C ATOM 81 CZ PHE A 6 8.967 4.583 6.598 1.00 0.00 C ATOM 0 H PHE A 6 7.421 4.382 1.505 1.00 0.00 H new ATOM 0 HA PHE A 6 8.054 7.123 2.544 1.00 0.00 H new ATOM 0 HB2 PHE A 6 9.803 4.706 1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.432 6.270 2.355 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.049 7.150 4.644 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.633 3.265 3.477 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.700 6.563 7.027 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.280 2.679 5.863 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.814 4.328 7.636 1.00 0.00 H new ATOM 91 N THR A 7 7.857 7.783 0.070 1.00 0.00 N ATOM 92 CA THR A 7 8.051 8.333 -1.308 1.00 0.00 C ATOM 93 C THR A 7 8.313 7.184 -2.295 1.00 0.00 C ATOM 94 O THR A 7 7.606 6.197 -2.305 1.00 0.00 O ATOM 95 CB THR A 7 9.237 9.296 -1.287 1.00 0.00 C ATOM 96 OG1 THR A 7 9.196 10.070 -0.095 1.00 0.00 O ATOM 97 CG2 THR A 7 9.168 10.223 -2.502 1.00 0.00 C ATOM 0 H THR A 7 7.144 8.256 0.626 1.00 0.00 H new ATOM 0 HA THR A 7 7.155 8.865 -1.629 1.00 0.00 H new ATOM 0 HB THR A 7 10.166 8.727 -1.320 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.957 10.687 -0.079 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.015 10.909 -2.485 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.201 9.629 -3.415 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.239 10.793 -2.473 1.00 0.00 H new ATOM 105 N THR A 8 9.319 7.297 -3.127 1.00 0.00 N ATOM 106 CA THR A 8 9.606 6.206 -4.101 1.00 0.00 C ATOM 107 C THR A 8 8.314 5.812 -4.824 1.00 0.00 C ATOM 108 O THR A 8 7.941 6.407 -5.814 1.00 0.00 O ATOM 109 CB THR A 8 10.174 4.990 -3.362 1.00 0.00 C ATOM 110 OG1 THR A 8 9.501 4.835 -2.120 1.00 0.00 O ATOM 111 CG2 THR A 8 11.670 5.191 -3.112 1.00 0.00 C ATOM 0 H THR A 8 9.951 8.097 -3.172 1.00 0.00 H new ATOM 0 HA THR A 8 10.337 6.556 -4.830 1.00 0.00 H new ATOM 0 HB THR A 8 10.028 4.097 -3.970 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.923 5.407 -1.446 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.071 4.324 -2.586 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.186 5.308 -4.065 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.821 6.085 -2.506 1.00 0.00 H new ATOM 119 N ASP A 9 7.630 4.810 -4.339 1.00 0.00 N ATOM 120 CA ASP A 9 6.365 4.381 -5.002 1.00 0.00 C ATOM 121 C ASP A 9 6.693 3.652 -6.306 1.00 0.00 C ATOM 122 O ASP A 9 6.511 4.177 -7.387 1.00 0.00 O ATOM 123 CB ASP A 9 5.503 5.606 -5.305 1.00 0.00 C ATOM 124 CG ASP A 9 4.152 5.463 -4.601 1.00 0.00 C ATOM 125 OD1 ASP A 9 3.582 4.386 -4.669 1.00 0.00 O ATOM 126 OD2 ASP A 9 3.709 6.433 -4.007 1.00 0.00 O ATOM 0 H ASP A 9 7.892 4.271 -3.514 1.00 0.00 H new ATOM 0 HA ASP A 9 5.819 3.710 -4.338 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.007 6.512 -4.968 1.00 0.00 H new ATOM 0 HB3 ASP A 9 5.356 5.704 -6.381 1.00 0.00 H new ATOM 131 N HIS A 10 7.179 2.444 -6.214 1.00 0.00 N ATOM 132 CA HIS A 10 7.519 1.680 -7.446 1.00 0.00 C ATOM 133 C HIS A 10 7.095 0.220 -7.273 1.00 0.00 C ATOM 134 O HIS A 10 6.358 -0.322 -8.073 1.00 0.00 O ATOM 135 CB HIS A 10 9.029 1.745 -7.680 1.00 0.00 C ATOM 136 CG HIS A 10 9.359 2.958 -8.506 1.00 0.00 C ATOM 137 ND1 HIS A 10 9.829 4.131 -7.937 1.00 0.00 N ATOM 138 CD2 HIS A 10 9.299 3.195 -9.856 1.00 0.00 C ATOM 139 CE1 HIS A 10 10.030 5.013 -8.933 1.00 0.00 C ATOM 140 NE2 HIS A 10 9.722 4.493 -10.124 1.00 0.00 N ATOM 0 H HIS A 10 7.355 1.953 -5.337 1.00 0.00 H new ATOM 0 HA HIS A 10 6.997 2.112 -8.300 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.554 1.789 -6.726 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.368 0.843 -8.189 1.00 0.00 H new ATOM 0 HD2 HIS A 10 8.973 2.482 -10.598 1.00 0.00 H new ATOM 0 HE1 HIS A 10 10.396 6.019 -8.787 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.784 4.949 -11.034 1.00 0.00 H new ATOM 148 N GLN A 11 7.554 -0.420 -6.232 1.00 0.00 N ATOM 149 CA GLN A 11 7.178 -1.845 -6.008 1.00 0.00 C ATOM 150 C GLN A 11 7.047 -2.106 -4.504 1.00 0.00 C ATOM 151 O GLN A 11 7.010 -3.238 -4.063 1.00 0.00 O ATOM 152 CB GLN A 11 8.264 -2.754 -6.589 1.00 0.00 C ATOM 153 CG GLN A 11 7.612 -3.938 -7.303 1.00 0.00 C ATOM 154 CD GLN A 11 8.497 -5.176 -7.148 1.00 0.00 C ATOM 155 OE1 GLN A 11 9.017 -5.691 -8.118 1.00 0.00 O ATOM 156 NE2 GLN A 11 8.694 -5.679 -5.959 1.00 0.00 N ATOM 0 H GLN A 11 8.173 -0.018 -5.528 1.00 0.00 H new ATOM 0 HA GLN A 11 6.227 -2.053 -6.498 1.00 0.00 H new ATOM 0 HB2 GLN A 11 8.887 -2.194 -7.286 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.918 -3.111 -5.793 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.624 -4.129 -6.885 1.00 0.00 H new ATOM 0 HG3 GLN A 11 7.472 -3.708 -8.359 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.258 -5.248 -5.144 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.284 -6.503 -5.845 1.00 0.00 H new ATOM 165 N MET A 12 6.977 -1.070 -3.716 1.00 0.00 N ATOM 166 CA MET A 12 6.851 -1.261 -2.242 1.00 0.00 C ATOM 167 C MET A 12 5.374 -1.395 -1.874 1.00 0.00 C ATOM 168 O MET A 12 4.965 -2.336 -1.221 1.00 0.00 O ATOM 169 CB MET A 12 7.440 -0.048 -1.523 1.00 0.00 C ATOM 170 CG MET A 12 8.020 -0.482 -0.175 1.00 0.00 C ATOM 171 SD MET A 12 6.682 -1.049 0.903 1.00 0.00 S ATOM 172 CE MET A 12 5.641 0.425 0.764 1.00 0.00 C ATOM 0 H MET A 12 7.001 -0.099 -4.027 1.00 0.00 H new ATOM 0 HA MET A 12 7.387 -2.162 -1.943 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.218 0.408 -2.135 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.669 0.708 -1.372 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.748 -1.281 -0.320 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.549 0.350 0.290 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.058 0.546 1.677 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.271 1.302 0.616 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.966 0.315 -0.085 1.00 0.00 H new ATOM 182 N ALA A 13 4.572 -0.456 -2.291 1.00 0.00 N ATOM 183 CA ALA A 13 3.117 -0.514 -1.972 1.00 0.00 C ATOM 184 C ALA A 13 2.509 -1.795 -2.551 1.00 0.00 C ATOM 185 O ALA A 13 1.402 -2.170 -2.219 1.00 0.00 O ATOM 186 CB ALA A 13 2.416 0.702 -2.582 1.00 0.00 C ATOM 0 H ALA A 13 4.862 0.353 -2.841 1.00 0.00 H new ATOM 0 HA ALA A 13 2.985 -0.511 -0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.352 0.662 -2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.844 1.615 -2.167 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.552 0.696 -3.663 1.00 0.00 H new ATOM 192 N ARG A 14 3.221 -2.468 -3.413 1.00 0.00 N ATOM 193 CA ARG A 14 2.679 -3.722 -4.006 1.00 0.00 C ATOM 194 C ARG A 14 2.102 -4.600 -2.894 1.00 0.00 C ATOM 195 O ARG A 14 1.142 -5.319 -3.091 1.00 0.00 O ATOM 196 CB ARG A 14 3.805 -4.478 -4.717 1.00 0.00 C ATOM 197 CG ARG A 14 3.338 -4.900 -6.112 1.00 0.00 C ATOM 198 CD ARG A 14 3.882 -3.920 -7.153 1.00 0.00 C ATOM 199 NE ARG A 14 2.860 -2.872 -7.428 1.00 0.00 N ATOM 200 CZ ARG A 14 3.186 -1.609 -7.367 1.00 0.00 C ATOM 201 NH1 ARG A 14 4.032 -1.196 -6.464 1.00 0.00 N ATOM 202 NH2 ARG A 14 2.664 -0.760 -8.210 1.00 0.00 N ATOM 0 H ARG A 14 4.153 -2.204 -3.732 1.00 0.00 H new ATOM 0 HA ARG A 14 1.895 -3.477 -4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 14 4.689 -3.845 -4.794 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.091 -5.356 -4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.684 -5.910 -6.332 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.249 -4.921 -6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.801 -3.460 -6.790 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.132 -4.450 -8.072 1.00 0.00 H new ATOM 0 HE ARG A 14 1.905 -3.141 -7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.439 -1.860 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.286 -0.209 -6.417 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.002 -1.083 -8.916 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.918 0.227 -8.163 1.00 0.00 H new ATOM 216 N LYS A 15 2.685 -4.550 -1.727 1.00 0.00 N ATOM 217 CA LYS A 15 2.179 -5.381 -0.606 1.00 0.00 C ATOM 218 C LYS A 15 1.107 -4.613 0.174 1.00 0.00 C ATOM 219 O LYS A 15 0.160 -5.189 0.672 1.00 0.00 O ATOM 220 CB LYS A 15 3.342 -5.724 0.326 1.00 0.00 C ATOM 221 CG LYS A 15 4.180 -4.474 0.598 1.00 0.00 C ATOM 222 CD LYS A 15 4.374 -4.311 2.108 1.00 0.00 C ATOM 223 CE LYS A 15 5.742 -3.686 2.384 1.00 0.00 C ATOM 224 NZ LYS A 15 6.553 -4.617 3.217 1.00 0.00 N ATOM 0 H LYS A 15 3.492 -3.967 -1.505 1.00 0.00 H new ATOM 0 HA LYS A 15 1.740 -6.296 -1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.960 -6.127 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.964 -6.498 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.147 -4.556 0.103 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.685 -3.594 0.187 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.585 -3.682 2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.299 -5.280 2.601 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.256 -3.479 1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.621 -2.732 2.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.484 -4.193 3.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.064 -4.793 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.679 -5.516 2.710 1.00 0.00 H new ATOM 238 N CYS A 16 1.243 -3.319 0.285 1.00 0.00 N ATOM 239 CA CYS A 16 0.227 -2.525 1.034 1.00 0.00 C ATOM 240 C CYS A 16 -1.169 -2.924 0.557 1.00 0.00 C ATOM 241 O CYS A 16 -2.063 -3.165 1.344 1.00 0.00 O ATOM 242 CB CYS A 16 0.450 -1.033 0.774 1.00 0.00 C ATOM 243 SG CYS A 16 0.493 -0.146 2.351 1.00 0.00 S ATOM 0 H CYS A 16 2.012 -2.778 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 16 0.321 -2.722 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.385 -0.883 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.348 -0.639 0.145 1.00 0.00 H new ATOM 248 N ASP A 17 -1.356 -3.002 -0.729 1.00 0.00 N ATOM 249 CA ASP A 17 -2.685 -3.391 -1.274 1.00 0.00 C ATOM 250 C ASP A 17 -3.044 -4.793 -0.775 1.00 0.00 C ATOM 251 O ASP A 17 -4.133 -5.038 -0.294 1.00 0.00 O ATOM 252 CB ASP A 17 -2.604 -3.417 -2.798 1.00 0.00 C ATOM 253 CG ASP A 17 -4.011 -3.330 -3.385 1.00 0.00 C ATOM 254 OD1 ASP A 17 -4.948 -3.637 -2.666 1.00 0.00 O ATOM 255 OD2 ASP A 17 -4.127 -2.958 -4.539 1.00 0.00 O ATOM 0 H ASP A 17 -0.641 -2.812 -1.431 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.442 -2.677 -0.948 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.998 -2.584 -3.155 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.116 -4.333 -3.131 1.00 0.00 H new ATOM 260 N ASP A 18 -2.131 -5.716 -0.902 1.00 0.00 N ATOM 261 CA ASP A 18 -2.396 -7.113 -0.456 1.00 0.00 C ATOM 262 C ASP A 18 -2.882 -7.120 0.994 1.00 0.00 C ATOM 263 O ASP A 18 -3.669 -7.958 1.389 1.00 0.00 O ATOM 264 CB ASP A 18 -1.107 -7.927 -0.565 1.00 0.00 C ATOM 265 CG ASP A 18 -1.301 -9.061 -1.572 1.00 0.00 C ATOM 266 OD1 ASP A 18 -2.442 -9.410 -1.828 1.00 0.00 O ATOM 267 OD2 ASP A 18 -0.307 -9.562 -2.071 1.00 0.00 O ATOM 0 H ASP A 18 -1.204 -5.561 -1.299 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.167 -7.552 -1.089 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.285 -7.284 -0.879 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.839 -8.334 0.410 1.00 0.00 H new ATOM 272 N CYS A 19 -2.421 -6.200 1.792 1.00 0.00 N ATOM 273 CA CYS A 19 -2.862 -6.166 3.215 1.00 0.00 C ATOM 274 C CYS A 19 -4.375 -5.979 3.265 1.00 0.00 C ATOM 275 O CYS A 19 -5.092 -6.760 3.859 1.00 0.00 O ATOM 276 CB CYS A 19 -2.184 -4.999 3.933 1.00 0.00 C ATOM 277 SG CYS A 19 -2.481 -5.142 5.714 1.00 0.00 S ATOM 0 H CYS A 19 -1.760 -5.471 1.523 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.589 -7.101 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.113 -5.004 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.575 -4.052 3.562 1.00 0.00 H new ATOM 282 N CYS A 20 -4.864 -4.946 2.644 1.00 0.00 N ATOM 283 CA CYS A 20 -6.332 -4.695 2.650 1.00 0.00 C ATOM 284 C CYS A 20 -7.068 -5.931 2.130 1.00 0.00 C ATOM 285 O CYS A 20 -8.236 -6.128 2.398 1.00 0.00 O ATOM 286 CB CYS A 20 -6.649 -3.498 1.752 1.00 0.00 C ATOM 287 SG CYS A 20 -6.131 -1.977 2.584 1.00 0.00 S ATOM 0 H CYS A 20 -4.310 -4.261 2.130 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.657 -4.483 3.668 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.133 -3.598 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.717 -3.463 1.536 1.00 0.00 H new ATOM 292 N GLY A 21 -6.393 -6.764 1.389 1.00 0.00 N ATOM 293 CA GLY A 21 -7.055 -7.985 0.852 1.00 0.00 C ATOM 294 C GLY A 21 -6.272 -8.497 -0.358 1.00 0.00 C ATOM 295 O GLY A 21 -5.822 -9.625 -0.387 1.00 0.00 O ATOM 0 H GLY A 21 -5.412 -6.652 1.132 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.101 -8.755 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.082 -7.759 0.565 1.00 0.00 H new ATOM 299 N GLY A 22 -6.106 -7.676 -1.357 1.00 0.00 N ATOM 300 CA GLY A 22 -5.356 -8.111 -2.560 1.00 0.00 C ATOM 301 C GLY A 22 -6.059 -7.600 -3.817 1.00 0.00 C ATOM 302 O GLY A 22 -7.050 -6.902 -3.744 1.00 0.00 O ATOM 0 H GLY A 22 -6.460 -6.720 -1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.336 -7.730 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.289 -9.199 -2.585 1.00 0.00 H new ATOM 306 N LYS A 23 -5.555 -7.947 -4.969 1.00 0.00 N ATOM 307 CA LYS A 23 -6.190 -7.488 -6.237 1.00 0.00 C ATOM 308 C LYS A 23 -6.016 -5.971 -6.386 1.00 0.00 C ATOM 309 O LYS A 23 -5.109 -5.509 -7.051 1.00 0.00 O ATOM 310 CB LYS A 23 -7.678 -7.848 -6.228 1.00 0.00 C ATOM 311 CG LYS A 23 -8.287 -7.521 -7.593 1.00 0.00 C ATOM 312 CD LYS A 23 -8.258 -8.770 -8.477 1.00 0.00 C ATOM 313 CE LYS A 23 -8.403 -8.361 -9.943 1.00 0.00 C ATOM 314 NZ LYS A 23 -7.156 -8.709 -10.680 1.00 0.00 N ATOM 0 H LYS A 23 -4.727 -8.531 -5.087 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.709 -7.983 -7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.806 -8.907 -6.004 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.193 -7.292 -5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.313 -7.172 -7.471 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.730 -6.713 -8.068 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.323 -9.311 -8.330 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.065 -9.446 -8.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.257 -8.869 -10.391 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.595 -7.291 -10.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.253 -8.431 -11.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.351 -8.205 -10.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.992 -9.734 -10.621 1.00 0.00 H new ATOM 328 N GLY A 24 -6.873 -5.187 -5.783 1.00 0.00 N ATOM 329 CA GLY A 24 -6.735 -3.706 -5.910 1.00 0.00 C ATOM 330 C GLY A 24 -7.547 -3.001 -4.818 1.00 0.00 C ATOM 331 O GLY A 24 -8.283 -2.072 -5.087 1.00 0.00 O ATOM 0 H GLY A 24 -7.656 -5.506 -5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.685 -3.424 -5.832 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.079 -3.385 -6.893 1.00 0.00 H new ATOM 335 N ARG A 25 -7.424 -3.426 -3.588 1.00 0.00 N ATOM 336 CA ARG A 25 -8.197 -2.763 -2.498 1.00 0.00 C ATOM 337 C ARG A 25 -7.243 -2.197 -1.446 1.00 0.00 C ATOM 338 O ARG A 25 -7.524 -2.223 -0.266 1.00 0.00 O ATOM 339 CB ARG A 25 -9.128 -3.778 -1.834 1.00 0.00 C ATOM 340 CG ARG A 25 -8.424 -5.131 -1.732 1.00 0.00 C ATOM 341 CD ARG A 25 -9.299 -6.102 -0.939 1.00 0.00 C ATOM 342 NE ARG A 25 -9.239 -7.453 -1.566 1.00 0.00 N ATOM 343 CZ ARG A 25 -10.340 -8.117 -1.793 1.00 0.00 C ATOM 344 NH1 ARG A 25 -11.170 -7.706 -2.712 1.00 0.00 N ATOM 345 NH2 ARG A 25 -10.611 -9.189 -1.099 1.00 0.00 N ATOM 0 H ARG A 25 -6.826 -4.198 -3.293 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.783 -1.951 -2.929 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.413 -3.430 -0.841 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.046 -3.877 -2.413 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.231 -5.529 -2.728 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.457 -5.014 -1.243 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.958 -6.154 0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.329 -5.745 -0.917 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.338 -7.859 -1.818 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.958 -6.867 -3.252 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.031 -8.224 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.963 -9.508 -0.379 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.471 -9.708 -1.277 1.00 0.00 H new ATOM 359 N GLY A 26 -6.125 -1.679 -1.860 1.00 0.00 N ATOM 360 CA GLY A 26 -5.162 -1.109 -0.879 1.00 0.00 C ATOM 361 C GLY A 26 -3.996 -0.440 -1.604 1.00 0.00 C ATOM 362 O GLY A 26 -3.392 -1.002 -2.494 1.00 0.00 O ATOM 0 H GLY A 26 -5.834 -1.625 -2.836 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.668 -0.383 -0.243 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.788 -1.898 -0.226 1.00 0.00 H new ATOM 366 N LYS A 27 -3.684 0.769 -1.225 1.00 0.00 N ATOM 367 CA LYS A 27 -2.565 1.498 -1.880 1.00 0.00 C ATOM 368 C LYS A 27 -1.957 2.489 -0.883 1.00 0.00 C ATOM 369 O LYS A 27 -2.109 2.351 0.315 1.00 0.00 O ATOM 370 CB LYS A 27 -3.093 2.255 -3.100 1.00 0.00 C ATOM 371 CG LYS A 27 -2.290 1.851 -4.338 1.00 0.00 C ATOM 372 CD LYS A 27 -3.247 1.402 -5.444 1.00 0.00 C ATOM 373 CE LYS A 27 -3.315 2.478 -6.529 1.00 0.00 C ATOM 374 NZ LYS A 27 -3.161 1.843 -7.868 1.00 0.00 N ATOM 0 H LYS A 27 -4.160 1.285 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.802 0.788 -2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.149 2.033 -3.250 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.014 3.330 -2.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.687 2.691 -4.683 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.600 1.044 -4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.907 0.459 -5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.240 1.225 -5.030 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.266 3.007 -6.473 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.530 3.217 -6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.207 2.574 -8.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.243 1.357 -7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.926 1.154 -8.015 1.00 0.00 H new ATOM 388 N CYS A 28 -1.268 3.486 -1.367 1.00 0.00 N ATOM 389 CA CYS A 28 -0.649 4.481 -0.445 1.00 0.00 C ATOM 390 C CYS A 28 -1.186 5.885 -0.761 1.00 0.00 C ATOM 391 O CYS A 28 -0.663 6.573 -1.614 1.00 0.00 O ATOM 392 CB CYS A 28 0.868 4.472 -0.643 1.00 0.00 C ATOM 393 SG CYS A 28 1.605 3.176 0.381 1.00 0.00 S ATOM 0 H CYS A 28 -1.107 3.655 -2.360 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.894 4.221 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.107 4.300 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.286 5.443 -0.376 1.00 0.00 H new ATOM 398 N TYR A 29 -2.220 6.326 -0.086 1.00 0.00 N ATOM 399 CA TYR A 29 -2.760 7.688 -0.369 1.00 0.00 C ATOM 400 C TYR A 29 -2.162 8.692 0.618 1.00 0.00 C ATOM 401 O TYR A 29 -2.444 8.660 1.800 1.00 0.00 O ATOM 402 CB TYR A 29 -4.283 7.675 -0.223 1.00 0.00 C ATOM 403 CG TYR A 29 -4.917 7.349 -1.555 1.00 0.00 C ATOM 404 CD1 TYR A 29 -5.223 8.378 -2.455 1.00 0.00 C ATOM 405 CD2 TYR A 29 -5.200 6.019 -1.891 1.00 0.00 C ATOM 406 CE1 TYR A 29 -5.813 8.077 -3.689 1.00 0.00 C ATOM 407 CE2 TYR A 29 -5.790 5.719 -3.125 1.00 0.00 C ATOM 408 CZ TYR A 29 -6.095 6.747 -4.023 1.00 0.00 C ATOM 409 OH TYR A 29 -6.676 6.451 -5.240 1.00 0.00 O ATOM 0 H TYR A 29 -2.708 5.805 0.642 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.495 7.977 -1.386 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.581 6.938 0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.633 8.645 0.130 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.004 9.404 -2.197 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.963 5.225 -1.198 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.050 8.870 -4.382 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -6.010 4.694 -3.383 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.804 5.482 -5.315 1.00 0.00 H new ATOM 419 N GLY A 30 -1.340 9.588 0.143 1.00 0.00 N ATOM 420 CA GLY A 30 -0.728 10.592 1.051 1.00 0.00 C ATOM 421 C GLY A 30 0.381 9.935 1.872 1.00 0.00 C ATOM 422 O GLY A 30 1.229 9.248 1.338 1.00 0.00 O ATOM 0 H GLY A 30 -1.067 9.666 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.322 11.421 0.471 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.487 11.008 1.714 1.00 0.00 H new ATOM 426 N PRO A 31 0.332 10.171 3.153 1.00 0.00 N ATOM 427 CA PRO A 31 1.359 9.582 4.039 1.00 0.00 C ATOM 428 C PRO A 31 0.766 8.424 4.849 1.00 0.00 C ATOM 429 O PRO A 31 1.174 8.160 5.962 1.00 0.00 O ATOM 430 CB PRO A 31 1.772 10.730 4.960 1.00 0.00 C ATOM 431 CG PRO A 31 0.602 11.732 4.951 1.00 0.00 C ATOM 432 CD PRO A 31 -0.194 11.458 3.665 1.00 0.00 C ATOM 0 HA PRO A 31 2.204 9.172 3.485 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.967 10.368 5.970 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.690 11.201 4.608 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -0.027 11.603 5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 31 0.969 12.758 4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.263 11.394 3.869 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -0.056 12.258 2.938 1.00 0.00 H new ATOM 440 N GLN A 32 -0.194 7.731 4.296 1.00 0.00 N ATOM 441 CA GLN A 32 -0.810 6.591 5.034 1.00 0.00 C ATOM 442 C GLN A 32 -1.293 5.535 4.036 1.00 0.00 C ATOM 443 O GLN A 32 -1.545 5.824 2.883 1.00 0.00 O ATOM 444 CB GLN A 32 -1.999 7.097 5.856 1.00 0.00 C ATOM 445 CG GLN A 32 -1.516 7.535 7.241 1.00 0.00 C ATOM 446 CD GLN A 32 -2.138 6.632 8.306 1.00 0.00 C ATOM 447 OE1 GLN A 32 -1.484 5.753 8.830 1.00 0.00 O ATOM 448 NE2 GLN A 32 -3.383 6.815 8.653 1.00 0.00 N ATOM 0 H GLN A 32 -0.577 7.905 3.367 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.069 6.149 5.700 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.478 7.933 5.346 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.748 6.311 5.953 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.429 7.481 7.293 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.792 8.574 7.423 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.932 7.553 8.213 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.807 6.220 9.365 1.00 0.00 H new ATOM 457 N CYS A 33 -1.424 4.311 4.473 1.00 0.00 N ATOM 458 CA CYS A 33 -1.891 3.235 3.552 1.00 0.00 C ATOM 459 C CYS A 33 -3.383 2.987 3.779 1.00 0.00 C ATOM 460 O CYS A 33 -3.812 2.681 4.874 1.00 0.00 O ATOM 461 CB CYS A 33 -1.111 1.949 3.832 1.00 0.00 C ATOM 462 SG CYS A 33 -1.279 0.820 2.427 1.00 0.00 S ATOM 0 H CYS A 33 -1.228 4.010 5.428 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.725 3.541 2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.059 2.179 4.003 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.485 1.475 4.739 1.00 0.00 H new ATOM 467 N LEU A 34 -4.178 3.116 2.753 1.00 0.00 N ATOM 468 CA LEU A 34 -5.642 2.888 2.916 1.00 0.00 C ATOM 469 C LEU A 34 -6.058 1.649 2.121 1.00 0.00 C ATOM 470 O LEU A 34 -5.229 0.876 1.679 1.00 0.00 O ATOM 471 CB LEU A 34 -6.410 4.109 2.400 1.00 0.00 C ATOM 472 CG LEU A 34 -5.832 5.381 3.023 1.00 0.00 C ATOM 473 CD1 LEU A 34 -6.605 6.598 2.507 1.00 0.00 C ATOM 474 CD2 LEU A 34 -5.961 5.310 4.547 1.00 0.00 C ATOM 0 H LEU A 34 -3.879 3.369 1.811 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.870 2.735 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.342 4.161 1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.467 4.018 2.649 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.781 5.471 2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.194 7.505 2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.516 6.652 1.422 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.656 6.504 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.549 6.217 4.990 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -7.012 5.219 4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.414 4.444 4.919 1.00 0.00 H new ATOM 486 N CYS A 35 -7.335 1.452 1.935 1.00 0.00 N ATOM 487 CA CYS A 35 -7.804 0.264 1.168 1.00 0.00 C ATOM 488 C CYS A 35 -8.537 0.726 -0.091 1.00 0.00 C ATOM 489 O CYS A 35 -8.468 1.878 -0.475 1.00 0.00 O ATOM 490 CB CYS A 35 -8.750 -0.565 2.037 1.00 0.00 C ATOM 491 SG CYS A 35 -7.827 -1.270 3.425 1.00 0.00 S ATOM 0 H CYS A 35 -8.074 2.063 2.282 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.946 -0.346 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.564 0.059 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -9.202 -1.361 1.445 1.00 0.00 H new ATOM 496 N ARG A 36 -9.240 -0.162 -0.738 1.00 0.00 N ATOM 497 CA ARG A 36 -9.977 0.226 -1.974 1.00 0.00 C ATOM 498 C ARG A 36 -9.057 1.047 -2.879 1.00 0.00 C ATOM 499 O ARG A 36 -9.523 2.033 -3.426 1.00 0.00 O ATOM 500 CB ARG A 36 -11.200 1.064 -1.594 1.00 0.00 C ATOM 501 CG ARG A 36 -12.470 0.231 -1.782 1.00 0.00 C ATOM 502 CD ARG A 36 -13.346 0.353 -0.534 1.00 0.00 C ATOM 503 NE ARG A 36 -14.026 -0.946 -0.274 1.00 0.00 N ATOM 504 CZ ARG A 36 -13.870 -1.545 0.875 1.00 0.00 C ATOM 505 NH1 ARG A 36 -13.693 -0.840 1.960 1.00 0.00 N ATOM 506 NH2 ARG A 36 -13.889 -2.848 0.938 1.00 0.00 N ATOM 507 OXT ARG A 36 -7.902 0.676 -3.010 1.00 0.00 O ATOM 0 H ARG A 36 -9.336 -1.140 -0.464 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.300 -0.671 -2.503 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.120 1.395 -0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.246 1.960 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.018 0.575 -2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.211 -0.813 -1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.737 0.635 0.325 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.086 1.141 -0.672 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.613 -1.367 -0.994 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.677 0.179 1.909 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.571 -1.308 2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.026 -3.398 0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.767 -3.317 1.836 1.00 0.00 H new