USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=10 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 3 MET CE :methyl -135:sc=-0.00164 (180deg=-0.425) USER MOD Set 1.2: A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl -156:sc= -0.1 (180deg=-0.232) USER MOD Single : A 1 MET N :NH3+ -119:sc= 0.0481 (180deg=-0.463) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.874! USER MOD Single : A 10 HIS : no HD1:sc= -5.34! C(o=-5.3!,f=-7.6!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 MET CE :methyl 156:sc= -4.91 (180deg=-9.51!) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= -0.346 (180deg=-1.53!) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.506) 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 -1.748 2.232 9.709 1.00 0.00 N ATOM 2 CA MET A 1 -1.816 1.867 8.264 1.00 0.00 C ATOM 3 C MET A 1 -0.879 0.687 7.994 1.00 0.00 C ATOM 4 O MET A 1 -0.177 0.226 8.872 1.00 0.00 O ATOM 5 CB MET A 1 -1.389 3.067 7.415 1.00 0.00 C ATOM 6 CG MET A 1 0.111 3.314 7.593 1.00 0.00 C ATOM 7 SD MET A 1 0.438 5.095 7.568 1.00 0.00 S ATOM 8 CE MET A 1 2.206 5.001 7.189 1.00 0.00 C ATOM 0 H1 MET A 1 -2.687 2.118 10.140 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.068 1.611 10.192 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.441 3.221 9.803 1.00 0.00 H new ATOM 0 HA MET A 1 -2.837 1.586 8.005 1.00 0.00 H new ATOM 0 HB2 MET A 1 -1.615 2.881 6.365 1.00 0.00 H new ATOM 0 HB3 MET A 1 -1.951 3.953 7.710 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.452 2.884 8.535 1.00 0.00 H new ATOM 0 HG3 MET A 1 0.669 2.820 6.797 1.00 0.00 H new ATOM 0 HE1 MET A 1 2.701 5.909 7.534 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.641 4.137 7.692 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.342 4.900 6.112 1.00 0.00 H new ATOM 20 N CYS A 2 -0.859 0.193 6.784 1.00 0.00 N ATOM 21 CA CYS A 2 0.034 -0.956 6.463 1.00 0.00 C ATOM 22 C CYS A 2 1.226 -0.463 5.640 1.00 0.00 C ATOM 23 O CYS A 2 1.068 0.077 4.563 1.00 0.00 O ATOM 24 CB CYS A 2 -0.744 -2.002 5.657 1.00 0.00 C ATOM 25 SG CYS A 2 0.013 -3.631 5.885 1.00 0.00 S ATOM 0 H CYS A 2 -1.422 0.536 6.006 1.00 0.00 H new ATOM 0 HA CYS A 2 0.392 -1.405 7.390 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.785 -2.025 5.981 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.745 -1.735 4.600 1.00 0.00 H new ATOM 30 N MET A 3 2.420 -0.646 6.137 1.00 0.00 N ATOM 31 CA MET A 3 3.622 -0.189 5.384 1.00 0.00 C ATOM 32 C MET A 3 3.550 1.325 5.165 1.00 0.00 C ATOM 33 O MET A 3 2.525 1.937 5.390 1.00 0.00 O ATOM 34 CB MET A 3 3.669 -0.882 4.020 1.00 0.00 C ATOM 35 CG MET A 3 5.118 -1.149 3.603 1.00 0.00 C ATOM 36 SD MET A 3 5.958 -2.133 4.869 1.00 0.00 S ATOM 37 CE MET A 3 7.648 -1.853 4.283 1.00 0.00 C ATOM 0 H MET A 3 2.614 -1.093 7.033 1.00 0.00 H new ATOM 0 HA MET A 3 4.515 -0.438 5.958 1.00 0.00 H new ATOM 0 HB2 MET A 3 3.118 -1.822 4.064 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.178 -0.259 3.272 1.00 0.00 H new ATOM 0 HG2 MET A 3 5.139 -1.675 2.649 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.643 -0.205 3.458 1.00 0.00 H new ATOM 0 HE1 MET A 3 8.194 -2.796 4.282 1.00 0.00 H new ATOM 0 HE2 MET A 3 7.620 -1.449 3.271 1.00 0.00 H new ATOM 0 HE3 MET A 3 8.149 -1.145 4.943 1.00 0.00 H new ATOM 47 N PRO A 4 4.648 1.874 4.718 1.00 0.00 N ATOM 48 CA PRO A 4 4.675 3.330 4.457 1.00 0.00 C ATOM 49 C PRO A 4 4.985 3.602 2.983 1.00 0.00 C ATOM 50 O PRO A 4 6.129 3.754 2.599 1.00 0.00 O ATOM 51 CB PRO A 4 5.803 3.858 5.340 1.00 0.00 C ATOM 52 CG PRO A 4 6.728 2.663 5.617 1.00 0.00 C ATOM 53 CD PRO A 4 5.886 1.401 5.388 1.00 0.00 C ATOM 0 HA PRO A 4 3.719 3.807 4.673 1.00 0.00 H new ATOM 0 HB2 PRO A 4 6.344 4.661 4.840 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.409 4.269 6.270 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.592 2.679 4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.109 2.695 6.638 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.418 0.680 4.768 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.658 0.904 6.331 1.00 0.00 H new ATOM 61 N CYS A 5 3.982 3.670 2.152 1.00 0.00 N ATOM 62 CA CYS A 5 4.230 3.937 0.707 1.00 0.00 C ATOM 63 C CYS A 5 5.136 5.164 0.568 1.00 0.00 C ATOM 64 O CYS A 5 5.508 5.787 1.543 1.00 0.00 O ATOM 65 CB CYS A 5 2.897 4.197 0.003 1.00 0.00 C ATOM 66 SG CYS A 5 1.910 2.679 0.011 1.00 0.00 S ATOM 0 H CYS A 5 3.002 3.552 2.410 1.00 0.00 H new ATOM 0 HA CYS A 5 4.716 3.074 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.357 4.998 0.507 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.072 4.525 -1.022 1.00 0.00 H new ATOM 71 N PHE A 6 5.494 5.518 -0.637 1.00 0.00 N ATOM 72 CA PHE A 6 6.376 6.705 -0.836 1.00 0.00 C ATOM 73 C PHE A 6 7.632 6.558 0.027 1.00 0.00 C ATOM 74 O PHE A 6 7.851 5.542 0.655 1.00 0.00 O ATOM 75 CB PHE A 6 5.620 7.972 -0.433 1.00 0.00 C ATOM 76 CG PHE A 6 4.756 8.432 -1.584 1.00 0.00 C ATOM 77 CD1 PHE A 6 5.341 9.057 -2.692 1.00 0.00 C ATOM 78 CD2 PHE A 6 3.372 8.230 -1.545 1.00 0.00 C ATOM 79 CE1 PHE A 6 4.541 9.482 -3.759 1.00 0.00 C ATOM 80 CE2 PHE A 6 2.572 8.655 -2.613 1.00 0.00 C ATOM 81 CZ PHE A 6 3.156 9.280 -3.719 1.00 0.00 C ATOM 0 H PHE A 6 5.214 5.037 -1.492 1.00 0.00 H new ATOM 0 HA PHE A 6 6.665 6.774 -1.885 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.002 7.776 0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.325 8.756 -0.157 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.409 9.211 -2.723 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.921 7.746 -0.691 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.992 9.966 -4.613 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.504 8.500 -2.582 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.539 9.607 -4.543 1.00 0.00 H new ATOM 91 N THR A 7 8.461 7.567 0.061 1.00 0.00 N ATOM 92 CA THR A 7 9.706 7.479 0.887 1.00 0.00 C ATOM 93 C THR A 7 10.569 6.319 0.385 1.00 0.00 C ATOM 94 O THR A 7 11.495 5.889 1.045 1.00 0.00 O ATOM 95 CB THR A 7 9.322 7.233 2.347 1.00 0.00 C ATOM 96 OG1 THR A 7 8.630 8.367 2.848 1.00 0.00 O ATOM 97 CG2 THR A 7 10.583 6.995 3.178 1.00 0.00 C ATOM 0 H THR A 7 8.334 8.444 -0.443 1.00 0.00 H new ATOM 0 HA THR A 7 10.268 8.410 0.806 1.00 0.00 H new ATOM 0 HB THR A 7 8.679 6.355 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.381 8.212 3.783 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.306 6.820 4.218 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.114 6.125 2.793 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.229 7.870 3.117 1.00 0.00 H new ATOM 105 N THR A 8 10.274 5.810 -0.780 1.00 0.00 N ATOM 106 CA THR A 8 11.078 4.678 -1.325 1.00 0.00 C ATOM 107 C THR A 8 10.500 4.242 -2.673 1.00 0.00 C ATOM 108 O THR A 8 9.486 4.742 -3.116 1.00 0.00 O ATOM 109 CB THR A 8 11.045 3.496 -0.348 1.00 0.00 C ATOM 110 OG1 THR A 8 11.093 2.279 -1.082 1.00 0.00 O ATOM 111 CG2 THR A 8 9.762 3.542 0.485 1.00 0.00 C ATOM 0 H THR A 8 9.512 6.128 -1.378 1.00 0.00 H new ATOM 0 HA THR A 8 12.109 5.004 -1.458 1.00 0.00 H new ATOM 0 HB THR A 8 11.904 3.557 0.320 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.074 1.521 -0.461 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.746 2.699 1.176 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.727 4.474 1.049 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.897 3.485 -0.176 1.00 0.00 H new ATOM 119 N ASP A 9 11.143 3.313 -3.330 1.00 0.00 N ATOM 120 CA ASP A 9 10.634 2.845 -4.650 1.00 0.00 C ATOM 121 C ASP A 9 11.364 1.561 -5.053 1.00 0.00 C ATOM 122 O ASP A 9 12.228 1.570 -5.907 1.00 0.00 O ATOM 123 CB ASP A 9 10.889 3.924 -5.704 1.00 0.00 C ATOM 124 CG ASP A 9 9.554 4.457 -6.226 1.00 0.00 C ATOM 125 OD1 ASP A 9 8.753 3.655 -6.677 1.00 0.00 O ATOM 126 OD2 ASP A 9 9.355 5.659 -6.167 1.00 0.00 O ATOM 0 H ASP A 9 11.998 2.859 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 9 9.564 2.649 -4.578 1.00 0.00 H new ATOM 0 HB2 ASP A 9 11.473 4.737 -5.273 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.474 3.512 -6.526 1.00 0.00 H new ATOM 131 N HIS A 10 11.023 0.457 -4.447 1.00 0.00 N ATOM 132 CA HIS A 10 11.701 -0.823 -4.800 1.00 0.00 C ATOM 133 C HIS A 10 10.831 -2.003 -4.361 1.00 0.00 C ATOM 134 O HIS A 10 11.258 -2.853 -3.604 1.00 0.00 O ATOM 135 CB HIS A 10 13.053 -0.896 -4.090 1.00 0.00 C ATOM 136 CG HIS A 10 13.971 0.159 -4.647 1.00 0.00 C ATOM 137 ND1 HIS A 10 14.011 1.447 -4.139 1.00 0.00 N ATOM 138 CD2 HIS A 10 14.886 0.131 -5.671 1.00 0.00 C ATOM 139 CE1 HIS A 10 14.921 2.136 -4.850 1.00 0.00 C ATOM 140 NE2 HIS A 10 15.485 1.380 -5.796 1.00 0.00 N ATOM 0 H HIS A 10 10.306 0.385 -3.725 1.00 0.00 H new ATOM 0 HA HIS A 10 11.853 -0.866 -5.879 1.00 0.00 H new ATOM 0 HB2 HIS A 10 12.921 -0.749 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 10 13.493 -1.884 -4.224 1.00 0.00 H new ATOM 0 HD2 HIS A 10 15.107 -0.729 -6.285 1.00 0.00 H new ATOM 0 HE1 HIS A 10 15.166 3.174 -4.677 1.00 0.00 H new ATOM 0 HE2 HIS A 10 16.201 1.659 -6.466 1.00 0.00 H new ATOM 148 N GLN A 11 9.613 -2.063 -4.829 1.00 0.00 N ATOM 149 CA GLN A 11 8.717 -3.188 -4.438 1.00 0.00 C ATOM 150 C GLN A 11 8.205 -2.955 -3.015 1.00 0.00 C ATOM 151 O GLN A 11 8.512 -3.700 -2.106 1.00 0.00 O ATOM 152 CB GLN A 11 9.496 -4.503 -4.493 1.00 0.00 C ATOM 153 CG GLN A 11 8.704 -5.533 -5.302 1.00 0.00 C ATOM 154 CD GLN A 11 8.544 -6.816 -4.484 1.00 0.00 C ATOM 155 OE1 GLN A 11 7.593 -6.962 -3.743 1.00 0.00 O ATOM 156 NE2 GLN A 11 9.441 -7.758 -4.590 1.00 0.00 N ATOM 0 H GLN A 11 9.200 -1.381 -5.465 1.00 0.00 H new ATOM 0 HA GLN A 11 7.873 -3.239 -5.125 1.00 0.00 H new ATOM 0 HB2 GLN A 11 10.473 -4.340 -4.949 1.00 0.00 H new ATOM 0 HB3 GLN A 11 9.673 -4.876 -3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 11 7.725 -5.131 -5.562 1.00 0.00 H new ATOM 0 HG3 GLN A 11 9.219 -5.749 -6.238 1.00 0.00 H new ATOM 0 HE21 GLN A 11 10.239 -7.634 -5.213 1.00 0.00 H new ATOM 0 HE22 GLN A 11 9.344 -8.618 -4.050 1.00 0.00 H new ATOM 165 N MET A 12 7.429 -1.926 -2.812 1.00 0.00 N ATOM 166 CA MET A 12 6.902 -1.646 -1.446 1.00 0.00 C ATOM 167 C MET A 12 5.383 -1.489 -1.507 1.00 0.00 C ATOM 168 O MET A 12 4.647 -2.177 -0.828 1.00 0.00 O ATOM 169 CB MET A 12 7.524 -0.350 -0.920 1.00 0.00 C ATOM 170 CG MET A 12 7.650 -0.423 0.603 1.00 0.00 C ATOM 171 SD MET A 12 6.721 0.936 1.355 1.00 0.00 S ATOM 172 CE MET A 12 5.068 0.366 0.890 1.00 0.00 C ATOM 0 H MET A 12 7.137 -1.267 -3.533 1.00 0.00 H new ATOM 0 HA MET A 12 7.156 -2.472 -0.782 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.505 -0.197 -1.369 1.00 0.00 H new ATOM 0 HB3 MET A 12 6.907 0.503 -1.204 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.271 -1.379 0.964 1.00 0.00 H new ATOM 0 HG3 MET A 12 8.699 -0.365 0.894 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.332 0.784 1.577 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.843 0.693 -0.125 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.032 -0.722 0.937 1.00 0.00 H new ATOM 182 N ALA A 13 4.909 -0.583 -2.315 1.00 0.00 N ATOM 183 CA ALA A 13 3.437 -0.372 -2.422 1.00 0.00 C ATOM 184 C ALA A 13 2.781 -1.595 -3.068 1.00 0.00 C ATOM 185 O ALA A 13 1.572 -1.713 -3.104 1.00 0.00 O ATOM 186 CB ALA A 13 3.163 0.865 -3.280 1.00 0.00 C ATOM 0 H ALA A 13 5.478 0.022 -2.907 1.00 0.00 H new ATOM 0 HA ALA A 13 3.021 -0.227 -1.425 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.087 1.021 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.623 1.738 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.583 0.718 -4.275 1.00 0.00 H new ATOM 192 N ARG A 14 3.564 -2.506 -3.580 1.00 0.00 N ATOM 193 CA ARG A 14 2.973 -3.715 -4.223 1.00 0.00 C ATOM 194 C ARG A 14 2.297 -4.582 -3.159 1.00 0.00 C ATOM 195 O ARG A 14 1.299 -5.227 -3.413 1.00 0.00 O ATOM 196 CB ARG A 14 4.077 -4.521 -4.908 1.00 0.00 C ATOM 197 CG ARG A 14 4.038 -4.262 -6.415 1.00 0.00 C ATOM 198 CD ARG A 14 5.288 -4.855 -7.070 1.00 0.00 C ATOM 199 NE ARG A 14 5.096 -6.319 -7.276 1.00 0.00 N ATOM 200 CZ ARG A 14 5.497 -6.880 -8.384 1.00 0.00 C ATOM 201 NH1 ARG A 14 5.260 -6.302 -9.531 1.00 0.00 N ATOM 202 NH2 ARG A 14 6.136 -8.018 -8.346 1.00 0.00 N ATOM 0 H ARG A 14 4.583 -2.466 -3.581 1.00 0.00 H new ATOM 0 HA ARG A 14 2.235 -3.406 -4.963 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.050 -4.240 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.944 -5.584 -4.707 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.142 -4.707 -6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.987 -3.191 -6.609 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.478 -4.365 -8.025 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.160 -4.677 -6.441 1.00 0.00 H new ATOM 0 HE ARG A 14 4.651 -6.882 -6.551 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.762 -5.412 -9.561 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.573 -6.740 -10.397 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.322 -8.469 -7.450 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.449 -8.456 -9.212 1.00 0.00 H new ATOM 216 N LYS A 15 2.835 -4.609 -1.970 1.00 0.00 N ATOM 217 CA LYS A 15 2.232 -5.436 -0.894 1.00 0.00 C ATOM 218 C LYS A 15 1.268 -4.585 -0.061 1.00 0.00 C ATOM 219 O LYS A 15 0.384 -5.097 0.595 1.00 0.00 O ATOM 220 CB LYS A 15 3.348 -5.967 0.003 1.00 0.00 C ATOM 221 CG LYS A 15 4.344 -4.846 0.298 1.00 0.00 C ATOM 222 CD LYS A 15 4.902 -5.019 1.712 1.00 0.00 C ATOM 223 CE LYS A 15 6.367 -5.451 1.633 1.00 0.00 C ATOM 224 NZ LYS A 15 6.978 -5.387 2.990 1.00 0.00 N ATOM 0 H LYS A 15 3.670 -4.090 -1.699 1.00 0.00 H new ATOM 0 HA LYS A 15 1.681 -6.266 -1.335 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.929 -6.350 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.855 -6.799 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 15 5.155 -4.865 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.855 -3.876 0.205 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.817 -4.084 2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.321 -5.764 2.255 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.437 -6.465 1.238 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.912 -4.803 0.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.000 -5.565 2.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.818 -4.444 3.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.543 -6.107 3.601 1.00 0.00 H new ATOM 238 N CYS A 16 1.433 -3.290 -0.080 1.00 0.00 N ATOM 239 CA CYS A 16 0.526 -2.408 0.714 1.00 0.00 C ATOM 240 C CYS A 16 -0.930 -2.776 0.423 1.00 0.00 C ATOM 241 O CYS A 16 -1.677 -3.133 1.313 1.00 0.00 O ATOM 242 CB CYS A 16 0.773 -0.948 0.326 1.00 0.00 C ATOM 243 SG CYS A 16 1.083 0.033 1.816 1.00 0.00 S ATOM 0 H CYS A 16 2.156 -2.804 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 16 0.726 -2.542 1.777 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.625 -0.880 -0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.090 -0.552 -0.209 1.00 0.00 H new ATOM 248 N ASP A 17 -1.340 -2.694 -0.811 1.00 0.00 N ATOM 249 CA ASP A 17 -2.748 -3.043 -1.152 1.00 0.00 C ATOM 250 C ASP A 17 -3.030 -4.479 -0.711 1.00 0.00 C ATOM 251 O ASP A 17 -3.979 -4.748 -0.003 1.00 0.00 O ATOM 252 CB ASP A 17 -2.946 -2.931 -2.665 1.00 0.00 C ATOM 253 CG ASP A 17 -4.438 -2.821 -2.982 1.00 0.00 C ATOM 254 OD1 ASP A 17 -5.179 -3.692 -2.558 1.00 0.00 O ATOM 255 OD2 ASP A 17 -4.816 -1.869 -3.643 1.00 0.00 O ATOM 0 H ASP A 17 -0.762 -2.401 -1.599 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.429 -2.361 -0.643 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.418 -2.057 -3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.522 -3.803 -3.163 1.00 0.00 H new ATOM 260 N ASP A 18 -2.206 -5.405 -1.121 1.00 0.00 N ATOM 261 CA ASP A 18 -2.423 -6.823 -0.720 1.00 0.00 C ATOM 262 C ASP A 18 -2.674 -6.883 0.787 1.00 0.00 C ATOM 263 O ASP A 18 -3.332 -7.775 1.284 1.00 0.00 O ATOM 264 CB ASP A 18 -1.183 -7.650 -1.067 1.00 0.00 C ATOM 265 CG ASP A 18 -1.527 -8.645 -2.178 1.00 0.00 C ATOM 266 OD1 ASP A 18 -2.113 -8.225 -3.162 1.00 0.00 O ATOM 267 OD2 ASP A 18 -1.199 -9.810 -2.025 1.00 0.00 O ATOM 0 H ASP A 18 -1.393 -5.241 -1.715 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.284 -7.228 -1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.374 -6.994 -1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.829 -8.182 -0.184 1.00 0.00 H new ATOM 272 N CYS A 19 -2.160 -5.930 1.515 1.00 0.00 N ATOM 273 CA CYS A 19 -2.370 -5.914 2.988 1.00 0.00 C ATOM 274 C CYS A 19 -3.865 -5.784 3.270 1.00 0.00 C ATOM 275 O CYS A 19 -4.437 -6.537 4.033 1.00 0.00 O ATOM 276 CB CYS A 19 -1.625 -4.716 3.584 1.00 0.00 C ATOM 277 SG CYS A 19 -1.446 -4.935 5.372 1.00 0.00 S ATOM 0 H CYS A 19 -1.601 -5.159 1.150 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.993 -6.834 3.435 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.644 -4.619 3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.170 -3.796 3.374 1.00 0.00 H new ATOM 282 N CYS A 20 -4.498 -4.833 2.646 1.00 0.00 N ATOM 283 CA CYS A 20 -5.960 -4.635 2.850 1.00 0.00 C ATOM 284 C CYS A 20 -6.743 -5.797 2.236 1.00 0.00 C ATOM 285 O CYS A 20 -7.805 -6.157 2.707 1.00 0.00 O ATOM 286 CB CYS A 20 -6.381 -3.317 2.198 1.00 0.00 C ATOM 287 SG CYS A 20 -6.313 -2.003 3.438 1.00 0.00 S ATOM 0 H CYS A 20 -4.062 -4.178 1.997 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.175 -4.601 3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.721 -3.082 1.363 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.390 -3.402 1.793 1.00 0.00 H new ATOM 292 N GLY A 21 -6.235 -6.390 1.195 1.00 0.00 N ATOM 293 CA GLY A 21 -6.960 -7.530 0.566 1.00 0.00 C ATOM 294 C GLY A 21 -6.192 -8.013 -0.663 1.00 0.00 C ATOM 295 O GLY A 21 -5.635 -9.092 -0.676 1.00 0.00 O ATOM 0 H GLY A 21 -5.352 -6.137 0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.068 -8.344 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.965 -7.221 0.280 1.00 0.00 H new ATOM 299 N GLY A 22 -6.161 -7.223 -1.700 1.00 0.00 N ATOM 300 CA GLY A 22 -5.434 -7.635 -2.928 1.00 0.00 C ATOM 301 C GLY A 22 -5.621 -6.573 -4.011 1.00 0.00 C ATOM 302 O GLY A 22 -6.298 -5.584 -3.812 1.00 0.00 O ATOM 0 H GLY A 22 -6.610 -6.308 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.374 -7.764 -2.710 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.807 -8.597 -3.279 1.00 0.00 H new ATOM 306 N LYS A 23 -5.026 -6.767 -5.154 1.00 0.00 N ATOM 307 CA LYS A 23 -5.174 -5.767 -6.248 1.00 0.00 C ATOM 308 C LYS A 23 -6.639 -5.338 -6.353 1.00 0.00 C ATOM 309 O LYS A 23 -7.449 -6.013 -6.956 1.00 0.00 O ATOM 310 CB LYS A 23 -4.729 -6.391 -7.574 1.00 0.00 C ATOM 311 CG LYS A 23 -3.233 -6.705 -7.516 1.00 0.00 C ATOM 312 CD LYS A 23 -2.669 -6.771 -8.936 1.00 0.00 C ATOM 313 CE LYS A 23 -2.957 -8.148 -9.536 1.00 0.00 C ATOM 314 NZ LYS A 23 -2.336 -9.199 -8.681 1.00 0.00 N ATOM 0 H LYS A 23 -4.444 -7.574 -5.378 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.555 -4.897 -6.030 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.295 -7.302 -7.767 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.936 -5.707 -8.397 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.712 -5.939 -6.942 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.069 -7.653 -7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.117 -5.993 -9.553 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.595 -6.587 -8.921 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.033 -8.309 -9.606 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.560 -8.206 -10.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.073 -10.015 -9.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.486 -8.815 -8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.016 -9.501 -7.954 1.00 0.00 H new ATOM 328 N GLY A 24 -6.986 -4.219 -5.778 1.00 0.00 N ATOM 329 CA GLY A 24 -8.400 -3.752 -5.857 1.00 0.00 C ATOM 330 C GLY A 24 -8.928 -3.427 -4.457 1.00 0.00 C ATOM 331 O GLY A 24 -10.099 -3.160 -4.276 1.00 0.00 O ATOM 0 H GLY A 24 -6.354 -3.609 -5.259 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.464 -2.868 -6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.020 -4.521 -6.318 1.00 0.00 H new ATOM 335 N ARG A 25 -8.080 -3.441 -3.466 1.00 0.00 N ATOM 336 CA ARG A 25 -8.550 -3.128 -2.086 1.00 0.00 C ATOM 337 C ARG A 25 -7.436 -2.420 -1.314 1.00 0.00 C ATOM 338 O ARG A 25 -7.218 -2.671 -0.148 1.00 0.00 O ATOM 339 CB ARG A 25 -8.927 -4.426 -1.363 1.00 0.00 C ATOM 340 CG ARG A 25 -9.452 -5.449 -2.377 1.00 0.00 C ATOM 341 CD ARG A 25 -10.150 -6.592 -1.637 1.00 0.00 C ATOM 342 NE ARG A 25 -11.040 -7.326 -2.581 1.00 0.00 N ATOM 343 CZ ARG A 25 -12.050 -8.015 -2.123 1.00 0.00 C ATOM 344 NH1 ARG A 25 -11.861 -8.904 -1.186 1.00 0.00 N ATOM 345 NH2 ARG A 25 -13.249 -7.813 -2.599 1.00 0.00 N ATOM 0 H ARG A 25 -7.086 -3.655 -3.551 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.423 -2.478 -2.142 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.058 -4.829 -0.842 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.687 -4.225 -0.608 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.148 -4.970 -3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.629 -5.839 -2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.410 -7.272 -1.215 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.732 -6.198 -0.804 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.860 -7.290 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.925 -9.060 -0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.649 -9.443 -0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.397 -7.116 -3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.037 -8.352 -2.241 1.00 0.00 H new ATOM 359 N GLY A 26 -6.735 -1.532 -1.958 1.00 0.00 N ATOM 360 CA GLY A 26 -5.634 -0.802 -1.272 1.00 0.00 C ATOM 361 C GLY A 26 -5.183 0.394 -2.112 1.00 0.00 C ATOM 362 O GLY A 26 -5.280 0.393 -3.324 1.00 0.00 O ATOM 0 H GLY A 26 -6.878 -1.279 -2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.970 -0.461 -0.293 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.793 -1.474 -1.104 1.00 0.00 H new ATOM 366 N LYS A 27 -4.696 1.420 -1.468 1.00 0.00 N ATOM 367 CA LYS A 27 -4.238 2.627 -2.207 1.00 0.00 C ATOM 368 C LYS A 27 -3.343 3.467 -1.295 1.00 0.00 C ATOM 369 O LYS A 27 -3.687 3.747 -0.164 1.00 0.00 O ATOM 370 CB LYS A 27 -5.454 3.458 -2.625 1.00 0.00 C ATOM 371 CG LYS A 27 -5.324 3.851 -4.095 1.00 0.00 C ATOM 372 CD LYS A 27 -6.718 4.027 -4.698 1.00 0.00 C ATOM 373 CE LYS A 27 -6.648 3.820 -6.211 1.00 0.00 C ATOM 374 NZ LYS A 27 -5.536 4.639 -6.770 1.00 0.00 N ATOM 0 H LYS A 27 -4.596 1.472 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.680 2.324 -3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.369 2.886 -2.470 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.528 4.351 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.756 4.777 -4.187 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.774 3.085 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.411 3.312 -4.254 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.100 5.023 -4.474 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.488 2.766 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.593 4.106 -6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.694 4.791 -7.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.503 5.558 -6.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.634 4.141 -6.630 1.00 0.00 H new ATOM 388 N CYS A 28 -2.198 3.869 -1.773 1.00 0.00 N ATOM 389 CA CYS A 28 -1.285 4.689 -0.929 1.00 0.00 C ATOM 390 C CYS A 28 -1.751 6.151 -0.941 1.00 0.00 C ATOM 391 O CYS A 28 -1.236 6.963 -1.684 1.00 0.00 O ATOM 392 CB CYS A 28 0.136 4.611 -1.494 1.00 0.00 C ATOM 393 SG CYS A 28 0.665 2.883 -1.567 1.00 0.00 S ATOM 0 H CYS A 28 -1.855 3.665 -2.712 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.297 4.309 0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.167 5.054 -2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.819 5.185 -0.868 1.00 0.00 H new ATOM 398 N TYR A 29 -2.713 6.502 -0.125 1.00 0.00 N ATOM 399 CA TYR A 29 -3.184 7.917 -0.106 1.00 0.00 C ATOM 400 C TYR A 29 -2.223 8.743 0.744 1.00 0.00 C ATOM 401 O TYR A 29 -2.106 8.536 1.934 1.00 0.00 O ATOM 402 CB TYR A 29 -4.585 7.991 0.507 1.00 0.00 C ATOM 403 CG TYR A 29 -5.627 7.820 -0.573 1.00 0.00 C ATOM 404 CD1 TYR A 29 -5.666 8.705 -1.656 1.00 0.00 C ATOM 405 CD2 TYR A 29 -6.560 6.778 -0.486 1.00 0.00 C ATOM 406 CE1 TYR A 29 -6.636 8.549 -2.653 1.00 0.00 C ATOM 407 CE2 TYR A 29 -7.530 6.622 -1.483 1.00 0.00 C ATOM 408 CZ TYR A 29 -7.568 7.508 -2.566 1.00 0.00 C ATOM 409 OH TYR A 29 -8.526 7.356 -3.549 1.00 0.00 O ATOM 0 H TYR A 29 -3.188 5.874 0.523 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.217 8.304 -1.124 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.702 7.215 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -4.722 8.949 1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.948 9.509 -1.723 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.531 6.095 0.350 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -6.665 9.232 -3.489 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.249 5.819 -1.417 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.093 6.585 -3.337 1.00 0.00 H new ATOM 419 N GLY A 30 -1.525 9.671 0.152 1.00 0.00 N ATOM 420 CA GLY A 30 -0.572 10.489 0.950 1.00 0.00 C ATOM 421 C GLY A 30 0.415 9.558 1.652 1.00 0.00 C ATOM 422 O GLY A 30 0.983 8.675 1.042 1.00 0.00 O ATOM 0 H GLY A 30 -1.572 9.897 -0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.038 11.184 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.112 11.088 1.684 1.00 0.00 H new ATOM 426 N PRO A 31 0.576 9.788 2.922 1.00 0.00 N ATOM 427 CA PRO A 31 1.503 8.942 3.706 1.00 0.00 C ATOM 428 C PRO A 31 0.736 7.815 4.404 1.00 0.00 C ATOM 429 O PRO A 31 1.310 6.987 5.083 1.00 0.00 O ATOM 430 CB PRO A 31 2.110 9.897 4.735 1.00 0.00 C ATOM 431 CG PRO A 31 1.120 11.069 4.871 1.00 0.00 C ATOM 432 CD PRO A 31 0.289 11.083 3.577 1.00 0.00 C ATOM 0 HA PRO A 31 2.261 8.464 3.085 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.255 9.397 5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.088 10.250 4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.480 10.938 5.743 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.650 12.012 5.003 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -0.774 11.189 3.792 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.570 11.919 2.937 1.00 0.00 H new ATOM 440 N GLN A 32 -0.560 7.782 4.249 1.00 0.00 N ATOM 441 CA GLN A 32 -1.362 6.715 4.913 1.00 0.00 C ATOM 442 C GLN A 32 -1.688 5.596 3.918 1.00 0.00 C ATOM 443 O GLN A 32 -2.376 5.801 2.934 1.00 0.00 O ATOM 444 CB GLN A 32 -2.666 7.318 5.438 1.00 0.00 C ATOM 445 CG GLN A 32 -2.350 8.365 6.508 1.00 0.00 C ATOM 446 CD GLN A 32 -3.641 9.067 6.930 1.00 0.00 C ATOM 447 OE1 GLN A 32 -4.142 9.920 6.225 1.00 0.00 O ATOM 448 NE2 GLN A 32 -4.206 8.744 8.062 1.00 0.00 N ATOM 0 H GLN A 32 -1.097 8.447 3.692 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.783 6.298 5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.223 7.775 4.620 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.299 6.535 5.856 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.883 7.890 7.371 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.637 9.093 6.121 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.787 8.028 8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.067 9.208 8.353 1.00 0.00 H new ATOM 457 N CYS A 33 -1.207 4.409 4.177 1.00 0.00 N ATOM 458 CA CYS A 33 -1.494 3.267 3.265 1.00 0.00 C ATOM 459 C CYS A 33 -2.742 2.537 3.764 1.00 0.00 C ATOM 460 O CYS A 33 -2.709 1.848 4.765 1.00 0.00 O ATOM 461 CB CYS A 33 -0.309 2.301 3.267 1.00 0.00 C ATOM 462 SG CYS A 33 -0.709 0.863 2.241 1.00 0.00 S ATOM 0 H CYS A 33 -0.626 4.182 4.984 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.658 3.636 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.582 2.799 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.084 1.985 4.286 1.00 0.00 H new ATOM 467 N LEU A 34 -3.843 2.685 3.083 1.00 0.00 N ATOM 468 CA LEU A 34 -5.086 2.002 3.532 1.00 0.00 C ATOM 469 C LEU A 34 -5.625 1.116 2.409 1.00 0.00 C ATOM 470 O LEU A 34 -4.919 0.762 1.487 1.00 0.00 O ATOM 471 CB LEU A 34 -6.134 3.052 3.908 1.00 0.00 C ATOM 472 CG LEU A 34 -5.501 4.098 4.827 1.00 0.00 C ATOM 473 CD1 LEU A 34 -6.194 5.447 4.621 1.00 0.00 C ATOM 474 CD2 LEU A 34 -5.664 3.661 6.285 1.00 0.00 C ATOM 0 H LEU A 34 -3.936 3.248 2.237 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.864 1.381 4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.524 3.530 3.009 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.978 2.576 4.408 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.441 4.194 4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.742 6.192 5.276 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.080 5.760 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.254 5.351 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.213 4.406 6.941 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -6.724 3.565 6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -5.171 2.700 6.434 1.00 0.00 H new ATOM 486 N CYS A 35 -6.873 0.750 2.489 1.00 0.00 N ATOM 487 CA CYS A 35 -7.472 -0.123 1.438 1.00 0.00 C ATOM 488 C CYS A 35 -7.907 0.728 0.245 1.00 0.00 C ATOM 489 O CYS A 35 -7.580 1.893 0.145 1.00 0.00 O ATOM 490 CB CYS A 35 -8.686 -0.838 2.028 1.00 0.00 C ATOM 491 SG CYS A 35 -8.245 -1.468 3.662 1.00 0.00 S ATOM 0 H CYS A 35 -7.508 1.019 3.240 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.737 -0.854 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -9.530 -0.152 2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.996 -1.656 1.378 1.00 0.00 H new ATOM 496 N ARG A 36 -8.646 0.152 -0.662 1.00 0.00 N ATOM 497 CA ARG A 36 -9.105 0.919 -1.850 1.00 0.00 C ATOM 498 C ARG A 36 -10.109 1.987 -1.409 1.00 0.00 C ATOM 499 O ARG A 36 -9.673 3.056 -1.016 1.00 0.00 O ATOM 500 CB ARG A 36 -9.772 -0.031 -2.846 1.00 0.00 C ATOM 501 CG ARG A 36 -10.365 0.776 -4.002 1.00 0.00 C ATOM 502 CD ARG A 36 -11.307 -0.114 -4.817 1.00 0.00 C ATOM 503 NE ARG A 36 -11.982 0.702 -5.866 1.00 0.00 N ATOM 504 CZ ARG A 36 -12.785 1.673 -5.523 1.00 0.00 C ATOM 505 NH1 ARG A 36 -13.325 1.686 -4.335 1.00 0.00 N ATOM 506 NH2 ARG A 36 -13.050 2.631 -6.370 1.00 0.00 N ATOM 507 OXT ARG A 36 -11.297 1.715 -1.468 1.00 0.00 O ATOM 0 H ARG A 36 -8.952 -0.820 -0.630 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.250 1.399 -2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.043 -0.748 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.555 -0.604 -2.350 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.907 1.640 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.567 1.159 -4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.747 -0.927 -5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.050 -0.570 -4.163 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.817 0.502 -6.852 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.120 0.937 -3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.952 2.445 -4.068 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.630 2.621 -7.299 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.677 3.389 -6.102 1.00 0.00 H new TER 521 ARG A 36