USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 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 8 THR OG1 : rot -79:sc= -0.12 USER MOD Set 1.2: A 10 HIS : no HD1:sc= -1.08 K(o=-1.2,f=-3.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 139:sc= -0.31 (180deg=-1.73!) USER MOD Single : A 3 MET CE :methyl -157:sc= -0.348 (180deg=-2.02!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 12 MET CE :methyl -120:sc= -1.97 (180deg=-2.81) USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= -0.298 (180deg=-1.57) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.119) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.497 0.320 6.833 1.00 0.00 N ATOM 2 CA MET A 1 -4.082 0.650 6.502 1.00 0.00 C ATOM 3 C MET A 1 -3.169 -0.478 6.982 1.00 0.00 C ATOM 4 O MET A 1 -3.462 -1.159 7.946 1.00 0.00 O ATOM 5 CB MET A 1 -3.685 1.952 7.198 1.00 0.00 C ATOM 6 CG MET A 1 -4.014 1.854 8.690 1.00 0.00 C ATOM 7 SD MET A 1 -2.479 1.881 9.648 1.00 0.00 S ATOM 8 CE MET A 1 -2.975 3.155 10.835 1.00 0.00 C ATOM 0 H1 MET A 1 -5.982 1.174 7.174 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.979 -0.036 5.983 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.519 -0.409 7.574 1.00 0.00 H new ATOM 0 HA MET A 1 -3.981 0.767 5.423 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.620 2.140 7.061 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.217 2.792 6.752 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.656 2.684 8.987 1.00 0.00 H new ATOM 0 HG3 MET A 1 -4.566 0.936 8.892 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.161 3.335 11.537 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.206 4.078 10.303 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.857 2.820 11.381 1.00 0.00 H new ATOM 20 N CYS A 2 -2.065 -0.685 6.319 1.00 0.00 N ATOM 21 CA CYS A 2 -1.138 -1.772 6.741 1.00 0.00 C ATOM 22 C CYS A 2 0.234 -1.184 7.078 1.00 0.00 C ATOM 23 O CYS A 2 0.945 -1.691 7.924 1.00 0.00 O ATOM 24 CB CYS A 2 -0.992 -2.783 5.606 1.00 0.00 C ATOM 25 SG CYS A 2 -0.408 -4.359 6.282 1.00 0.00 S ATOM 0 H CYS A 2 -1.765 -0.149 5.504 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.543 -2.267 7.624 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.948 -2.922 5.102 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.290 -2.411 4.860 1.00 0.00 H new ATOM 30 N MET A 3 0.616 -0.124 6.421 1.00 0.00 N ATOM 31 CA MET A 3 1.945 0.487 6.703 1.00 0.00 C ATOM 32 C MET A 3 2.111 1.753 5.854 1.00 0.00 C ATOM 33 O MET A 3 1.178 2.194 5.211 1.00 0.00 O ATOM 34 CB MET A 3 3.045 -0.536 6.375 1.00 0.00 C ATOM 35 CG MET A 3 3.400 -0.479 4.885 1.00 0.00 C ATOM 36 SD MET A 3 3.779 -2.146 4.291 1.00 0.00 S ATOM 37 CE MET A 3 4.838 -2.640 5.672 1.00 0.00 C ATOM 0 H MET A 3 0.066 0.345 5.702 1.00 0.00 H new ATOM 0 HA MET A 3 2.020 0.762 7.755 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.932 -0.331 6.975 1.00 0.00 H new ATOM 0 HB3 MET A 3 2.708 -1.539 6.637 1.00 0.00 H new ATOM 0 HG2 MET A 3 2.569 -0.060 4.318 1.00 0.00 H new ATOM 0 HG3 MET A 3 4.256 0.178 4.729 1.00 0.00 H new ATOM 0 HE1 MET A 3 5.502 -3.443 5.352 1.00 0.00 H new ATOM 0 HE2 MET A 3 5.432 -1.786 5.999 1.00 0.00 H new ATOM 0 HE3 MET A 3 4.219 -2.989 6.498 1.00 0.00 H new ATOM 47 N PRO A 4 3.294 2.301 5.887 1.00 0.00 N ATOM 48 CA PRO A 4 3.532 3.529 5.102 1.00 0.00 C ATOM 49 C PRO A 4 3.907 3.166 3.661 1.00 0.00 C ATOM 50 O PRO A 4 3.710 2.050 3.225 1.00 0.00 O ATOM 51 CB PRO A 4 4.691 4.220 5.819 1.00 0.00 C ATOM 52 CG PRO A 4 5.428 3.123 6.612 1.00 0.00 C ATOM 53 CD PRO A 4 4.469 1.927 6.708 1.00 0.00 C ATOM 0 HA PRO A 4 2.654 4.172 5.039 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.360 4.698 5.104 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.325 5.001 6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.353 2.838 6.110 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.701 3.481 7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.937 1.017 6.333 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.182 1.735 7.742 1.00 0.00 H new ATOM 61 N CYS A 5 4.439 4.097 2.918 1.00 0.00 N ATOM 62 CA CYS A 5 4.815 3.795 1.514 1.00 0.00 C ATOM 63 C CYS A 5 6.225 4.314 1.229 1.00 0.00 C ATOM 64 O CYS A 5 6.869 4.895 2.080 1.00 0.00 O ATOM 65 CB CYS A 5 3.820 4.463 0.563 1.00 0.00 C ATOM 66 SG CYS A 5 2.544 3.268 0.097 1.00 0.00 S ATOM 0 H CYS A 5 4.628 5.051 3.224 1.00 0.00 H new ATOM 0 HA CYS A 5 4.795 2.716 1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.365 5.329 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.336 4.826 -0.326 1.00 0.00 H new ATOM 71 N PHE A 6 6.708 4.107 0.033 1.00 0.00 N ATOM 72 CA PHE A 6 8.076 4.583 -0.315 1.00 0.00 C ATOM 73 C PHE A 6 8.131 4.928 -1.805 1.00 0.00 C ATOM 74 O PHE A 6 7.119 4.999 -2.472 1.00 0.00 O ATOM 75 CB PHE A 6 9.091 3.481 -0.005 1.00 0.00 C ATOM 76 CG PHE A 6 9.231 3.336 1.490 1.00 0.00 C ATOM 77 CD1 PHE A 6 9.574 4.446 2.272 1.00 0.00 C ATOM 78 CD2 PHE A 6 9.018 2.092 2.097 1.00 0.00 C ATOM 79 CE1 PHE A 6 9.701 4.311 3.660 1.00 0.00 C ATOM 80 CE2 PHE A 6 9.146 1.958 3.484 1.00 0.00 C ATOM 81 CZ PHE A 6 9.488 3.067 4.266 1.00 0.00 C ATOM 0 H PHE A 6 6.212 3.628 -0.719 1.00 0.00 H new ATOM 0 HA PHE A 6 8.315 5.471 0.271 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.766 2.538 -0.444 1.00 0.00 H new ATOM 0 HB3 PHE A 6 10.056 3.724 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.740 5.405 1.805 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.755 1.235 1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.963 5.167 4.264 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.981 0.998 3.951 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.588 2.963 5.336 1.00 0.00 H new ATOM 91 N THR A 7 9.306 5.145 -2.332 1.00 0.00 N ATOM 92 CA THR A 7 9.419 5.489 -3.779 1.00 0.00 C ATOM 93 C THR A 7 10.440 4.567 -4.451 1.00 0.00 C ATOM 94 O THR A 7 10.915 3.616 -3.863 1.00 0.00 O ATOM 95 CB THR A 7 9.877 6.942 -3.922 1.00 0.00 C ATOM 96 OG1 THR A 7 10.094 7.499 -2.633 1.00 0.00 O ATOM 97 CG2 THR A 7 8.803 7.748 -4.656 1.00 0.00 C ATOM 0 H THR A 7 10.190 5.099 -1.825 1.00 0.00 H new ATOM 0 HA THR A 7 8.448 5.362 -4.257 1.00 0.00 H new ATOM 0 HB THR A 7 10.805 6.976 -4.492 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.389 8.429 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.130 8.783 -4.757 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.640 7.321 -5.645 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.873 7.716 -4.089 1.00 0.00 H new ATOM 105 N THR A 8 10.779 4.843 -5.682 1.00 0.00 N ATOM 106 CA THR A 8 11.768 3.986 -6.397 1.00 0.00 C ATOM 107 C THR A 8 11.164 2.601 -6.635 1.00 0.00 C ATOM 108 O THR A 8 10.103 2.283 -6.138 1.00 0.00 O ATOM 109 CB THR A 8 13.038 3.850 -5.551 1.00 0.00 C ATOM 110 OG1 THR A 8 12.910 2.731 -4.684 1.00 0.00 O ATOM 111 CG2 THR A 8 13.246 5.118 -4.722 1.00 0.00 C ATOM 0 H THR A 8 10.413 5.626 -6.224 1.00 0.00 H new ATOM 0 HA THR A 8 12.018 4.444 -7.354 1.00 0.00 H new ATOM 0 HB THR A 8 13.896 3.707 -6.208 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.350 2.973 -3.917 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.150 5.016 -4.122 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.347 5.975 -5.387 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.390 5.267 -4.065 1.00 0.00 H new ATOM 119 N ASP A 9 11.833 1.774 -7.390 1.00 0.00 N ATOM 120 CA ASP A 9 11.297 0.409 -7.657 1.00 0.00 C ATOM 121 C ASP A 9 11.806 -0.557 -6.586 1.00 0.00 C ATOM 122 O ASP A 9 12.893 -1.094 -6.685 1.00 0.00 O ATOM 123 CB ASP A 9 11.764 -0.063 -9.035 1.00 0.00 C ATOM 124 CG ASP A 9 10.553 -0.233 -9.956 1.00 0.00 C ATOM 125 OD1 ASP A 9 10.068 0.769 -10.455 1.00 0.00 O ATOM 126 OD2 ASP A 9 10.132 -1.362 -10.145 1.00 0.00 O ATOM 0 H ASP A 9 12.727 1.984 -7.834 1.00 0.00 H new ATOM 0 HA ASP A 9 10.208 0.436 -7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.460 0.659 -9.462 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.301 -1.007 -8.945 1.00 0.00 H new ATOM 131 N HIS A 10 11.031 -0.782 -5.560 1.00 0.00 N ATOM 132 CA HIS A 10 11.471 -1.711 -4.482 1.00 0.00 C ATOM 133 C HIS A 10 10.396 -2.777 -4.253 1.00 0.00 C ATOM 134 O HIS A 10 10.572 -3.689 -3.470 1.00 0.00 O ATOM 135 CB HIS A 10 11.691 -0.919 -3.190 1.00 0.00 C ATOM 136 CG HIS A 10 13.114 -0.433 -3.134 1.00 0.00 C ATOM 137 ND1 HIS A 10 13.434 0.884 -2.840 1.00 0.00 N ATOM 138 CD2 HIS A 10 14.311 -1.074 -3.328 1.00 0.00 C ATOM 139 CE1 HIS A 10 14.776 0.990 -2.866 1.00 0.00 C ATOM 140 NE2 HIS A 10 15.360 -0.175 -3.158 1.00 0.00 N ATOM 0 H HIS A 10 10.112 -0.362 -5.422 1.00 0.00 H new ATOM 0 HA HIS A 10 12.402 -2.196 -4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 10 11.005 -0.073 -3.148 1.00 0.00 H new ATOM 0 HB3 HIS A 10 11.476 -1.547 -2.325 1.00 0.00 H new ATOM 0 HD2 HIS A 10 14.423 -2.119 -3.575 1.00 0.00 H new ATOM 0 HE1 HIS A 10 15.315 1.906 -2.674 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.359 -0.365 -3.239 1.00 0.00 H new ATOM 148 N GLN A 11 9.283 -2.670 -4.928 1.00 0.00 N ATOM 149 CA GLN A 11 8.198 -3.678 -4.746 1.00 0.00 C ATOM 150 C GLN A 11 7.689 -3.626 -3.305 1.00 0.00 C ATOM 151 O GLN A 11 7.662 -4.621 -2.610 1.00 0.00 O ATOM 152 CB GLN A 11 8.740 -5.078 -5.046 1.00 0.00 C ATOM 153 CG GLN A 11 8.559 -5.388 -6.535 1.00 0.00 C ATOM 154 CD GLN A 11 9.309 -6.674 -6.885 1.00 0.00 C ATOM 155 OE1 GLN A 11 10.511 -6.751 -6.726 1.00 0.00 O ATOM 156 NE2 GLN A 11 8.647 -7.692 -7.361 1.00 0.00 N ATOM 0 H GLN A 11 9.078 -1.928 -5.598 1.00 0.00 H new ATOM 0 HA GLN A 11 7.379 -3.454 -5.429 1.00 0.00 H new ATOM 0 HB2 GLN A 11 9.795 -5.136 -4.777 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.216 -5.819 -4.443 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.500 -5.498 -6.768 1.00 0.00 H new ATOM 0 HG3 GLN A 11 8.934 -4.561 -7.137 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.638 -7.627 -7.494 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.138 -8.553 -7.600 1.00 0.00 H new ATOM 165 N MET A 12 7.287 -2.470 -2.852 1.00 0.00 N ATOM 166 CA MET A 12 6.779 -2.351 -1.456 1.00 0.00 C ATOM 167 C MET A 12 5.336 -1.840 -1.481 1.00 0.00 C ATOM 168 O MET A 12 4.431 -2.477 -0.978 1.00 0.00 O ATOM 169 CB MET A 12 7.652 -1.359 -0.682 1.00 0.00 C ATOM 170 CG MET A 12 7.690 -1.744 0.800 1.00 0.00 C ATOM 171 SD MET A 12 6.004 -1.999 1.409 1.00 0.00 S ATOM 172 CE MET A 12 5.436 -0.288 1.243 1.00 0.00 C ATOM 0 H MET A 12 7.288 -1.603 -3.389 1.00 0.00 H new ATOM 0 HA MET A 12 6.813 -3.327 -0.972 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.662 -1.354 -1.091 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.257 -0.349 -0.794 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.277 -2.653 0.934 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.180 -0.960 1.377 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.134 0.091 2.219 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.245 0.327 0.849 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.587 -0.251 0.561 1.00 0.00 H new ATOM 182 N ALA A 13 5.118 -0.691 -2.059 1.00 0.00 N ATOM 183 CA ALA A 13 3.737 -0.129 -2.113 1.00 0.00 C ATOM 184 C ALA A 13 2.817 -1.069 -2.901 1.00 0.00 C ATOM 185 O ALA A 13 1.612 -0.912 -2.900 1.00 0.00 O ATOM 186 CB ALA A 13 3.773 1.239 -2.800 1.00 0.00 C ATOM 0 H ALA A 13 5.837 -0.115 -2.497 1.00 0.00 H new ATOM 0 HA ALA A 13 3.354 -0.023 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.765 1.652 -2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.419 1.912 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.161 1.128 -3.813 1.00 0.00 H new ATOM 192 N ARG A 14 3.370 -2.042 -3.574 1.00 0.00 N ATOM 193 CA ARG A 14 2.517 -2.978 -4.359 1.00 0.00 C ATOM 194 C ARG A 14 1.986 -4.090 -3.449 1.00 0.00 C ATOM 195 O ARG A 14 0.938 -4.654 -3.694 1.00 0.00 O ATOM 196 CB ARG A 14 3.341 -3.596 -5.491 1.00 0.00 C ATOM 197 CG ARG A 14 2.531 -4.706 -6.166 1.00 0.00 C ATOM 198 CD ARG A 14 3.007 -6.067 -5.657 1.00 0.00 C ATOM 199 NE ARG A 14 4.303 -6.412 -6.306 1.00 0.00 N ATOM 200 CZ ARG A 14 4.491 -7.609 -6.788 1.00 0.00 C ATOM 201 NH1 ARG A 14 4.576 -8.632 -5.982 1.00 0.00 N ATOM 202 NH2 ARG A 14 4.593 -7.784 -8.078 1.00 0.00 N ATOM 0 H ARG A 14 4.372 -2.228 -3.614 1.00 0.00 H new ATOM 0 HA ARG A 14 1.676 -2.426 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.608 -2.831 -6.220 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.274 -4.000 -5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.470 -4.577 -5.953 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.648 -4.649 -7.248 1.00 0.00 H new ATOM 0 HD2 ARG A 14 3.126 -6.041 -4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.262 -6.831 -5.878 1.00 0.00 H new ATOM 0 HE ARG A 14 5.042 -5.713 -6.373 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.495 -8.495 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.723 -9.568 -6.360 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.526 -6.985 -8.708 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.740 -8.720 -8.456 1.00 0.00 H new ATOM 216 N LYS A 15 2.698 -4.418 -2.403 1.00 0.00 N ATOM 217 CA LYS A 15 2.230 -5.491 -1.494 1.00 0.00 C ATOM 218 C LYS A 15 1.253 -4.910 -0.468 1.00 0.00 C ATOM 219 O LYS A 15 0.331 -5.569 -0.033 1.00 0.00 O ATOM 220 CB LYS A 15 3.436 -6.085 -0.771 1.00 0.00 C ATOM 221 CG LYS A 15 4.260 -4.962 -0.141 1.00 0.00 C ATOM 222 CD LYS A 15 5.089 -5.528 1.014 1.00 0.00 C ATOM 223 CE LYS A 15 4.156 -6.003 2.131 1.00 0.00 C ATOM 224 NZ LYS A 15 3.176 -4.928 2.456 1.00 0.00 N ATOM 0 H LYS A 15 3.584 -3.985 -2.143 1.00 0.00 H new ATOM 0 HA LYS A 15 1.723 -6.266 -2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.104 -6.782 -0.002 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.050 -6.651 -1.471 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.915 -4.513 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.602 -4.172 0.222 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.703 -6.357 0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.770 -4.766 1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.631 -6.906 1.820 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.736 -6.261 3.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.932 -4.974 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.595 -4.000 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.316 -5.059 1.886 1.00 0.00 H new ATOM 238 N CYS A 16 1.451 -3.681 -0.077 1.00 0.00 N ATOM 239 CA CYS A 16 0.537 -3.057 0.922 1.00 0.00 C ATOM 240 C CYS A 16 -0.918 -3.318 0.521 1.00 0.00 C ATOM 241 O CYS A 16 -1.703 -3.832 1.293 1.00 0.00 O ATOM 242 CB CYS A 16 0.795 -1.552 0.967 1.00 0.00 C ATOM 243 SG CYS A 16 -0.400 -0.764 2.073 1.00 0.00 S ATOM 0 H CYS A 16 2.207 -3.081 -0.406 1.00 0.00 H new ATOM 0 HA CYS A 16 0.720 -3.489 1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.810 -1.357 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.713 -1.129 -0.034 1.00 0.00 H new ATOM 248 N ASP A 17 -1.283 -2.973 -0.684 1.00 0.00 N ATOM 249 CA ASP A 17 -2.684 -3.208 -1.139 1.00 0.00 C ATOM 250 C ASP A 17 -3.123 -4.611 -0.716 1.00 0.00 C ATOM 251 O ASP A 17 -4.153 -4.798 -0.099 1.00 0.00 O ATOM 252 CB ASP A 17 -2.738 -3.125 -2.662 1.00 0.00 C ATOM 253 CG ASP A 17 -4.196 -3.090 -3.121 1.00 0.00 C ATOM 254 OD1 ASP A 17 -5.045 -3.514 -2.356 1.00 0.00 O ATOM 255 OD2 ASP A 17 -4.437 -2.633 -4.224 1.00 0.00 O ATOM 0 H ASP A 17 -0.671 -2.538 -1.374 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.340 -2.458 -0.696 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.216 -2.232 -3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.228 -3.982 -3.102 1.00 0.00 H new ATOM 260 N ASP A 18 -2.344 -5.603 -1.059 1.00 0.00 N ATOM 261 CA ASP A 18 -2.698 -7.005 -0.696 1.00 0.00 C ATOM 262 C ASP A 18 -3.063 -7.068 0.784 1.00 0.00 C ATOM 263 O ASP A 18 -4.027 -7.697 1.172 1.00 0.00 O ATOM 264 CB ASP A 18 -1.503 -7.922 -0.962 1.00 0.00 C ATOM 265 CG ASP A 18 -1.904 -9.010 -1.960 1.00 0.00 C ATOM 266 OD1 ASP A 18 -2.797 -8.760 -2.752 1.00 0.00 O ATOM 267 OD2 ASP A 18 -1.310 -10.075 -1.914 1.00 0.00 O ATOM 0 H ASP A 18 -1.472 -5.500 -1.578 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.546 -7.331 -1.298 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.668 -7.343 -1.356 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.165 -8.376 -0.030 1.00 0.00 H new ATOM 272 N CYS A 19 -2.300 -6.417 1.613 1.00 0.00 N ATOM 273 CA CYS A 19 -2.605 -6.429 3.070 1.00 0.00 C ATOM 274 C CYS A 19 -4.078 -6.087 3.258 1.00 0.00 C ATOM 275 O CYS A 19 -4.794 -6.723 4.006 1.00 0.00 O ATOM 276 CB CYS A 19 -1.749 -5.377 3.775 1.00 0.00 C ATOM 277 SG CYS A 19 -1.695 -5.730 5.548 1.00 0.00 S ATOM 0 H CYS A 19 -1.477 -5.876 1.346 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.390 -7.411 3.491 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.740 -5.378 3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.162 -4.383 3.604 1.00 0.00 H new ATOM 282 N CYS A 20 -4.526 -5.079 2.572 1.00 0.00 N ATOM 283 CA CYS A 20 -5.950 -4.662 2.680 1.00 0.00 C ATOM 284 C CYS A 20 -6.860 -5.833 2.296 1.00 0.00 C ATOM 285 O CYS A 20 -7.898 -6.045 2.892 1.00 0.00 O ATOM 286 CB CYS A 20 -6.185 -3.487 1.733 1.00 0.00 C ATOM 287 SG CYS A 20 -5.470 -1.993 2.460 1.00 0.00 S ATOM 0 H CYS A 20 -3.962 -4.519 1.933 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.177 -4.363 3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.730 -3.688 0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.253 -3.349 1.562 1.00 0.00 H new ATOM 292 N GLY A 21 -6.481 -6.596 1.306 1.00 0.00 N ATOM 293 CA GLY A 21 -7.327 -7.753 0.890 1.00 0.00 C ATOM 294 C GLY A 21 -6.865 -8.257 -0.477 1.00 0.00 C ATOM 295 O GLY A 21 -6.729 -9.444 -0.702 1.00 0.00 O ATOM 0 H GLY A 21 -5.624 -6.469 0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.256 -8.553 1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.374 -7.454 0.844 1.00 0.00 H new ATOM 299 N GLY A 22 -6.622 -7.360 -1.392 1.00 0.00 N ATOM 300 CA GLY A 22 -6.167 -7.770 -2.748 1.00 0.00 C ATOM 301 C GLY A 22 -5.910 -6.518 -3.585 1.00 0.00 C ATOM 302 O GLY A 22 -6.131 -5.411 -3.140 1.00 0.00 O ATOM 0 H GLY A 22 -6.720 -6.354 -1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.258 -8.368 -2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.922 -8.394 -3.226 1.00 0.00 H new ATOM 306 N LYS A 23 -5.439 -6.673 -4.793 1.00 0.00 N ATOM 307 CA LYS A 23 -5.171 -5.476 -5.636 1.00 0.00 C ATOM 308 C LYS A 23 -6.473 -4.696 -5.843 1.00 0.00 C ATOM 309 O LYS A 23 -7.549 -5.261 -5.873 1.00 0.00 O ATOM 310 CB LYS A 23 -4.590 -5.910 -6.991 1.00 0.00 C ATOM 311 CG LYS A 23 -5.712 -6.323 -7.949 1.00 0.00 C ATOM 312 CD LYS A 23 -5.121 -6.601 -9.332 1.00 0.00 C ATOM 313 CE LYS A 23 -6.250 -6.860 -10.328 1.00 0.00 C ATOM 314 NZ LYS A 23 -6.273 -8.306 -10.682 1.00 0.00 N ATOM 0 H LYS A 23 -5.230 -7.571 -5.229 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.446 -4.834 -5.135 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.016 -5.092 -7.426 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.901 -6.743 -6.848 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.218 -7.212 -7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.460 -5.533 -8.013 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.521 -5.752 -9.660 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.456 -7.464 -9.288 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.206 -6.564 -9.896 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.105 -6.257 -11.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.041 -8.485 -11.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.364 -8.573 -11.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.431 -8.871 -9.823 1.00 0.00 H new ATOM 328 N GLY A 24 -6.381 -3.403 -5.991 1.00 0.00 N ATOM 329 CA GLY A 24 -7.608 -2.585 -6.201 1.00 0.00 C ATOM 330 C GLY A 24 -8.298 -2.317 -4.861 1.00 0.00 C ATOM 331 O GLY A 24 -9.425 -1.866 -4.817 1.00 0.00 O ATOM 0 H GLY A 24 -5.507 -2.877 -5.975 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.348 -1.641 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.291 -3.105 -6.873 1.00 0.00 H new ATOM 335 N ARG A 25 -7.640 -2.587 -3.764 1.00 0.00 N ATOM 336 CA ARG A 25 -8.284 -2.339 -2.439 1.00 0.00 C ATOM 337 C ARG A 25 -7.220 -1.965 -1.407 1.00 0.00 C ATOM 338 O ARG A 25 -7.306 -2.338 -0.257 1.00 0.00 O ATOM 339 CB ARG A 25 -9.025 -3.598 -1.961 1.00 0.00 C ATOM 340 CG ARG A 25 -9.114 -4.628 -3.091 1.00 0.00 C ATOM 341 CD ARG A 25 -9.724 -5.924 -2.554 1.00 0.00 C ATOM 342 NE ARG A 25 -11.210 -5.818 -2.586 1.00 0.00 N ATOM 343 CZ ARG A 25 -11.922 -6.310 -1.608 1.00 0.00 C ATOM 344 NH1 ARG A 25 -11.547 -7.411 -1.017 1.00 0.00 N ATOM 345 NH2 ARG A 25 -13.010 -5.701 -1.224 1.00 0.00 N ATOM 0 H ARG A 25 -6.693 -2.965 -3.727 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.996 -1.521 -2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.505 -4.031 -1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.027 -3.332 -1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.723 -4.237 -3.906 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.122 -4.822 -3.499 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.395 -6.771 -3.156 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.383 -6.105 -1.535 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.671 -5.361 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.697 -7.888 -1.319 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.103 -7.795 -0.253 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.304 -4.841 -1.688 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.567 -6.085 -0.460 1.00 0.00 H new ATOM 359 N GLY A 26 -6.223 -1.226 -1.805 1.00 0.00 N ATOM 360 CA GLY A 26 -5.162 -0.831 -0.836 1.00 0.00 C ATOM 361 C GLY A 26 -3.959 -0.241 -1.576 1.00 0.00 C ATOM 362 O GLY A 26 -3.597 -0.675 -2.649 1.00 0.00 O ATOM 0 H GLY A 26 -6.096 -0.879 -2.756 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.558 -0.100 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.850 -1.698 -0.254 1.00 0.00 H new ATOM 366 N LYS A 27 -3.338 0.755 -1.007 1.00 0.00 N ATOM 367 CA LYS A 27 -2.160 1.380 -1.672 1.00 0.00 C ATOM 368 C LYS A 27 -1.759 2.643 -0.909 1.00 0.00 C ATOM 369 O LYS A 27 -2.246 2.907 0.172 1.00 0.00 O ATOM 370 CB LYS A 27 -2.518 1.749 -3.112 1.00 0.00 C ATOM 371 CG LYS A 27 -1.415 1.257 -4.051 1.00 0.00 C ATOM 372 CD LYS A 27 -2.037 0.753 -5.355 1.00 0.00 C ATOM 373 CE LYS A 27 -1.352 -0.547 -5.776 1.00 0.00 C ATOM 374 NZ LYS A 27 0.085 -0.279 -6.063 1.00 0.00 N ATOM 0 H LYS A 27 -3.596 1.164 -0.109 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.329 0.674 -1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.472 1.301 -3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.635 2.829 -3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.714 2.065 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.848 0.458 -3.574 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.106 0.587 -5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.927 1.504 -6.137 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.444 -1.292 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.840 -0.959 -6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.495 -1.089 -6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.168 0.575 -6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.597 -0.135 -5.169 1.00 0.00 H new ATOM 388 N CYS A 28 -0.876 3.428 -1.465 1.00 0.00 N ATOM 389 CA CYS A 28 -0.447 4.675 -0.773 1.00 0.00 C ATOM 390 C CYS A 28 -1.558 5.725 -0.875 1.00 0.00 C ATOM 391 O CYS A 28 -1.504 6.615 -1.699 1.00 0.00 O ATOM 392 CB CYS A 28 0.820 5.217 -1.438 1.00 0.00 C ATOM 393 SG CYS A 28 1.969 3.854 -1.747 1.00 0.00 S ATOM 0 H CYS A 28 -0.434 3.259 -2.368 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.246 4.455 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.568 5.714 -2.375 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.289 5.964 -0.797 1.00 0.00 H new ATOM 398 N TYR A 29 -2.566 5.635 -0.046 1.00 0.00 N ATOM 399 CA TYR A 29 -3.666 6.635 -0.107 1.00 0.00 C ATOM 400 C TYR A 29 -3.434 7.696 0.968 1.00 0.00 C ATOM 401 O TYR A 29 -3.042 7.393 2.078 1.00 0.00 O ATOM 402 CB TYR A 29 -5.005 5.939 0.137 1.00 0.00 C ATOM 403 CG TYR A 29 -5.324 5.034 -1.028 1.00 0.00 C ATOM 404 CD1 TYR A 29 -5.712 5.584 -2.255 1.00 0.00 C ATOM 405 CD2 TYR A 29 -5.229 3.644 -0.884 1.00 0.00 C ATOM 406 CE1 TYR A 29 -6.007 4.746 -3.338 1.00 0.00 C ATOM 407 CE2 TYR A 29 -5.524 2.806 -1.966 1.00 0.00 C ATOM 408 CZ TYR A 29 -5.913 3.357 -3.192 1.00 0.00 C ATOM 409 OH TYR A 29 -6.203 2.532 -4.260 1.00 0.00 O ATOM 0 H TYR A 29 -2.672 4.914 0.667 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.683 7.106 -1.090 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.963 5.360 1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -5.794 6.680 0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.784 6.656 -2.367 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.928 3.219 0.062 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.307 5.171 -4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -5.451 1.734 -1.854 1.00 0.00 H new ATOM 0 HH TYR A 29 -6.088 1.597 -3.992 1.00 0.00 H new ATOM 419 N GLY A 30 -3.665 8.941 0.652 1.00 0.00 N ATOM 420 CA GLY A 30 -3.448 10.011 1.659 1.00 0.00 C ATOM 421 C GLY A 30 -1.949 10.157 1.922 1.00 0.00 C ATOM 422 O GLY A 30 -1.150 10.113 1.007 1.00 0.00 O ATOM 0 H GLY A 30 -3.994 9.260 -0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.860 10.954 1.300 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.970 9.767 2.584 1.00 0.00 H new ATOM 426 N PRO A 31 -1.617 10.319 3.170 1.00 0.00 N ATOM 427 CA PRO A 31 -0.190 10.462 3.529 1.00 0.00 C ATOM 428 C PRO A 31 0.397 9.104 3.927 1.00 0.00 C ATOM 429 O PRO A 31 1.544 9.003 4.314 1.00 0.00 O ATOM 430 CB PRO A 31 -0.190 11.422 4.720 1.00 0.00 C ATOM 431 CG PRO A 31 -1.598 11.339 5.339 1.00 0.00 C ATOM 432 CD PRO A 31 -2.525 10.796 4.238 1.00 0.00 C ATOM 0 HA PRO A 31 0.415 10.832 2.702 1.00 0.00 H new ATOM 0 HB2 PRO A 31 0.572 11.140 5.447 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.035 12.439 4.400 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -1.602 10.682 6.209 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -1.931 12.320 5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.151 9.987 4.614 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -3.195 11.572 3.868 1.00 0.00 H new ATOM 440 N GLN A 32 -0.381 8.060 3.834 1.00 0.00 N ATOM 441 CA GLN A 32 0.133 6.710 4.207 1.00 0.00 C ATOM 442 C GLN A 32 -0.490 5.651 3.293 1.00 0.00 C ATOM 443 O GLN A 32 -0.965 5.949 2.215 1.00 0.00 O ATOM 444 CB GLN A 32 -0.236 6.413 5.662 1.00 0.00 C ATOM 445 CG GLN A 32 0.102 7.628 6.527 1.00 0.00 C ATOM 446 CD GLN A 32 0.367 7.178 7.965 1.00 0.00 C ATOM 447 OE1 GLN A 32 -0.538 7.123 8.774 1.00 0.00 O ATOM 448 NE2 GLN A 32 1.580 6.852 8.322 1.00 0.00 N ATOM 0 H GLN A 32 -1.350 8.083 3.516 1.00 0.00 H new ATOM 0 HA GLN A 32 1.217 6.689 4.093 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.298 6.181 5.740 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.308 5.537 6.016 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.979 8.138 6.128 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.721 8.343 6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.341 6.898 7.644 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.767 6.552 9.279 1.00 0.00 H new ATOM 457 N CYS A 33 -0.490 4.413 3.715 1.00 0.00 N ATOM 458 CA CYS A 33 -1.079 3.335 2.870 1.00 0.00 C ATOM 459 C CYS A 33 -2.390 2.850 3.493 1.00 0.00 C ATOM 460 O CYS A 33 -2.396 2.117 4.464 1.00 0.00 O ATOM 461 CB CYS A 33 -0.098 2.164 2.775 1.00 0.00 C ATOM 462 SG CYS A 33 -0.545 1.122 1.365 1.00 0.00 S ATOM 0 H CYS A 33 -0.107 4.103 4.608 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.275 3.728 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.920 2.536 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.121 1.580 3.695 1.00 0.00 H new ATOM 467 N LEU A 34 -3.502 3.254 2.939 1.00 0.00 N ATOM 468 CA LEU A 34 -4.812 2.818 3.497 1.00 0.00 C ATOM 469 C LEU A 34 -5.474 1.827 2.535 1.00 0.00 C ATOM 470 O LEU A 34 -4.881 1.393 1.567 1.00 0.00 O ATOM 471 CB LEU A 34 -5.725 4.035 3.674 1.00 0.00 C ATOM 472 CG LEU A 34 -4.902 5.236 4.144 1.00 0.00 C ATOM 473 CD1 LEU A 34 -5.728 6.514 3.982 1.00 0.00 C ATOM 474 CD2 LEU A 34 -4.529 5.055 5.618 1.00 0.00 C ATOM 0 H LEU A 34 -3.558 3.866 2.125 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.650 2.339 4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.221 4.269 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.507 3.812 4.400 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.994 5.310 3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.143 7.370 4.317 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.995 6.644 2.933 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -6.636 6.439 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.943 5.911 5.953 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.437 4.981 6.217 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.942 4.144 5.735 1.00 0.00 H new ATOM 486 N CYS A 35 -6.701 1.466 2.797 1.00 0.00 N ATOM 487 CA CYS A 35 -7.408 0.506 1.903 1.00 0.00 C ATOM 488 C CYS A 35 -8.457 1.255 1.078 1.00 0.00 C ATOM 489 O CYS A 35 -8.736 2.413 1.319 1.00 0.00 O ATOM 490 CB CYS A 35 -8.100 -0.556 2.758 1.00 0.00 C ATOM 491 SG CYS A 35 -6.865 -1.386 3.786 1.00 0.00 S ATOM 0 H CYS A 35 -7.245 1.796 3.594 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.691 0.032 1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.863 -0.095 3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.607 -1.280 2.120 1.00 0.00 H new ATOM 496 N ARG A 36 -9.043 0.605 0.109 1.00 0.00 N ATOM 497 CA ARG A 36 -10.075 1.282 -0.727 1.00 0.00 C ATOM 498 C ARG A 36 -9.517 2.599 -1.267 1.00 0.00 C ATOM 499 O ARG A 36 -9.537 3.574 -0.534 1.00 0.00 O ATOM 500 CB ARG A 36 -11.317 1.562 0.124 1.00 0.00 C ATOM 501 CG ARG A 36 -12.215 0.324 0.135 1.00 0.00 C ATOM 502 CD ARG A 36 -12.653 0.019 1.570 1.00 0.00 C ATOM 503 NE ARG A 36 -14.030 0.545 1.793 1.00 0.00 N ATOM 504 CZ ARG A 36 -15.065 -0.200 1.518 1.00 0.00 C ATOM 505 NH1 ARG A 36 -15.375 -1.201 2.296 1.00 0.00 N ATOM 506 NH2 ARG A 36 -15.791 0.057 0.465 1.00 0.00 N ATOM 507 OXT ARG A 36 -9.077 2.612 -2.405 1.00 0.00 O ATOM 0 H ARG A 36 -8.852 -0.366 -0.140 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.345 0.636 -1.563 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.023 1.821 1.141 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.862 2.416 -0.278 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.089 0.491 -0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.680 -0.529 -0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.630 -1.056 1.748 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.960 0.474 2.277 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.163 1.487 2.161 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.808 -1.401 3.120 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.184 -1.783 2.080 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.549 0.840 -0.142 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.600 -0.525 0.249 1.00 0.00 H new