USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 156 hydrogens (28 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA HN2 : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 7 ABA H : A 7 ABA N : A 6 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA HN2 : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD NoAdj-H: A 16 ABA H : A 16 ABA N : A 15 VAL C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.264 -1.854 -3.934 1.00 0.00 N ATOM 2 CA GLY A 1 11.122 -3.226 -3.591 1.00 0.00 C ATOM 3 C GLY A 1 10.193 -3.469 -2.413 1.00 0.00 C ATOM 4 O GLY A 1 9.554 -4.524 -2.334 1.00 0.00 O ATOM 0 H2 GLY A 1 11.910 -1.764 -4.744 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.746 -3.771 -4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.104 -3.637 -3.358 1.00 0.00 H new ATOM 8 N VAL A 2 10.100 -2.511 -1.512 1.00 0.00 N ATOM 9 CA VAL A 2 9.273 -2.650 -0.339 1.00 0.00 C ATOM 10 C VAL A 2 7.832 -2.319 -0.698 1.00 0.00 C ATOM 11 O VAL A 2 7.470 -1.159 -0.894 1.00 0.00 O ATOM 12 CB VAL A 2 9.756 -1.744 0.817 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.945 -2.006 2.071 1.00 0.00 C ATOM 14 CG2 VAL A 2 11.238 -1.964 1.089 1.00 0.00 C ATOM 0 H VAL A 2 10.594 -1.621 -1.575 1.00 0.00 H new ATOM 0 HA VAL A 2 9.343 -3.681 0.007 1.00 0.00 H new ATOM 0 HB VAL A 2 9.611 -0.705 0.520 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.298 -1.360 2.875 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.893 -1.798 1.874 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.059 -3.049 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.558 -1.317 1.906 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.407 -3.005 1.363 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.811 -1.727 0.193 1.00 0.00 H new HETATM 24 N ABA A 3 7.037 -3.337 -0.817 1.00 0.00 N HETATM 25 CA ABA A 3 5.665 -3.196 -1.216 1.00 0.00 C HETATM 26 C ABA A 3 4.783 -2.843 -0.019 1.00 0.00 C HETATM 27 O ABA A 3 4.730 -3.577 0.968 1.00 0.00 O HETATM 28 CB ABA A 3 5.194 -4.483 -1.892 1.00 0.00 C HETATM 29 CG ABA A 3 3.786 -4.422 -2.426 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.712 -3.627 -3.168 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.095 -4.220 -1.608 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.531 -5.375 -2.889 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.264 -5.302 -1.176 1.00 0.00 H new HETATM 0 HB2 ABA A 3 5.872 -4.718 -2.713 1.00 0.00 H new HETATM 0 HA ABA A 3 5.584 -2.377 -1.931 1.00 0.00 H new ATOM 37 N ARG A 4 4.138 -1.707 -0.107 1.00 0.00 N ATOM 38 CA ARG A 4 3.231 -1.231 0.911 1.00 0.00 C ATOM 39 C ARG A 4 1.811 -1.453 0.451 1.00 0.00 C ATOM 40 O ARG A 4 1.395 -0.893 -0.562 1.00 0.00 O ATOM 41 CB ARG A 4 3.449 0.265 1.164 1.00 0.00 C ATOM 42 CG ARG A 4 4.846 0.627 1.628 1.00 0.00 C ATOM 43 CD ARG A 4 5.191 -0.100 2.904 1.00 0.00 C ATOM 44 NE ARG A 4 6.511 0.252 3.402 1.00 0.00 N ATOM 45 CZ ARG A 4 7.093 -0.295 4.469 1.00 0.00 C ATOM 46 NH1 ARG A 4 6.495 -1.291 5.135 1.00 0.00 N ATOM 47 NH2 ARG A 4 8.293 0.127 4.841 1.00 0.00 N ATOM 0 H ARG A 4 4.229 -1.074 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 4 3.418 -1.777 1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.232 0.811 0.246 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.732 0.602 1.913 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.569 0.373 0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.914 1.703 1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.445 0.132 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.146 -1.175 2.730 1.00 0.00 H new ATOM 0 HE ARG A 4 7.030 0.971 2.897 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.586 -1.637 4.827 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.948 -1.703 5.950 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.761 0.863 4.312 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.748 -0.284 5.656 1.00 0.00 H new ATOM 61 N CYS A 5 1.088 -2.273 1.154 1.00 0.00 N ATOM 62 CA CYS A 5 -0.284 -2.543 0.805 1.00 0.00 C ATOM 63 C CYS A 5 -1.214 -1.841 1.759 1.00 0.00 C ATOM 64 O CYS A 5 -1.203 -2.101 2.966 1.00 0.00 O ATOM 65 CB CYS A 5 -0.556 -4.034 0.789 1.00 0.00 C ATOM 66 SG CYS A 5 0.473 -4.962 -0.397 1.00 0.00 S ATOM 0 H CYS A 5 1.424 -2.772 1.978 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.464 -2.160 -0.199 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.390 -4.434 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.607 -4.199 0.550 1.00 0.00 H new ATOM 71 N VAL A 6 -1.988 -0.941 1.233 1.00 0.00 N ATOM 72 CA VAL A 6 -2.934 -0.172 2.012 1.00 0.00 C ATOM 73 C VAL A 6 -4.328 -0.481 1.494 1.00 0.00 C ATOM 74 O VAL A 6 -4.550 -0.493 0.284 1.00 0.00 O ATOM 75 CB VAL A 6 -2.669 1.357 1.895 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.569 2.145 2.835 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.202 1.694 2.142 1.00 0.00 C ATOM 0 H VAL A 6 -1.987 -0.711 0.239 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.831 -0.444 3.062 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.908 1.648 0.872 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.361 3.210 2.731 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.613 1.953 2.585 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.379 1.837 3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.056 2.770 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.918 1.372 3.144 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.582 1.181 1.407 1.00 0.00 H new HETATM 87 N ABA A 7 -5.240 -0.730 2.390 1.00 0.00 N HETATM 88 CA ABA A 7 -6.588 -1.096 2.026 1.00 0.00 C HETATM 89 C ABA A 7 -7.550 0.019 2.415 1.00 0.00 C HETATM 90 O ABA A 7 -7.873 0.200 3.591 1.00 0.00 O HETATM 91 CB ABA A 7 -6.986 -2.428 2.688 1.00 0.00 C HETATM 92 CG ABA A 7 -8.362 -2.933 2.292 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.396 -3.089 1.214 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -9.115 -2.198 2.576 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -8.564 -3.875 2.802 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -6.954 -2.307 3.771 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -6.245 -3.185 2.430 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.638 -1.235 0.946 1.00 0.00 H new ATOM 100 N ARG A 8 -7.975 0.776 1.441 1.00 0.00 N ATOM 101 CA ARG A 8 -8.895 1.872 1.661 1.00 0.00 C ATOM 102 C ARG A 8 -10.020 1.792 0.677 1.00 0.00 C ATOM 103 O ARG A 8 -9.783 1.538 -0.501 1.00 0.00 O ATOM 104 CB ARG A 8 -8.202 3.239 1.556 1.00 0.00 C ATOM 105 CG ARG A 8 -7.213 3.507 2.669 1.00 0.00 C ATOM 106 CD ARG A 8 -6.598 4.889 2.571 1.00 0.00 C ATOM 107 NE ARG A 8 -5.690 5.126 3.692 1.00 0.00 N ATOM 108 CZ ARG A 8 -5.265 6.316 4.126 1.00 0.00 C ATOM 109 NH1 ARG A 8 -5.563 7.430 3.467 1.00 0.00 N ATOM 110 NH2 ARG A 8 -4.513 6.376 5.215 1.00 0.00 N ATOM 0 H ARG A 8 -7.696 0.655 0.468 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.282 1.780 2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.684 3.301 0.599 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.960 4.022 1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.715 3.402 3.631 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.423 2.757 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.057 4.987 1.630 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.384 5.644 2.566 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.348 4.304 4.190 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.124 7.385 2.616 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.231 8.331 3.812 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.265 5.520 5.711 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.182 7.278 5.557 1.00 0.00 H new ATOM 124 N ARG A 9 -11.246 1.944 1.173 1.00 0.00 N ATOM 125 CA ARG A 9 -12.461 1.935 0.352 1.00 0.00 C ATOM 126 C ARG A 9 -12.593 0.573 -0.375 1.00 0.00 C ATOM 127 O ARG A 9 -13.043 0.463 -1.527 1.00 0.00 O ATOM 128 CB ARG A 9 -12.452 3.157 -0.606 1.00 0.00 C ATOM 129 CG ARG A 9 -13.729 3.400 -1.395 1.00 0.00 C ATOM 130 CD ARG A 9 -13.610 4.660 -2.239 1.00 0.00 C ATOM 131 NE ARG A 9 -13.451 5.880 -1.416 1.00 0.00 N ATOM 132 CZ ARG A 9 -13.205 7.111 -1.894 1.00 0.00 C ATOM 133 NH1 ARG A 9 -13.013 7.295 -3.192 1.00 0.00 N ATOM 134 NH2 ARG A 9 -13.139 8.152 -1.060 1.00 0.00 N ATOM 0 H ARG A 9 -11.429 2.079 2.167 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.349 2.037 0.976 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.236 4.050 -0.020 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.631 3.033 -1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.933 2.544 -2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.572 3.493 -0.711 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.757 4.565 -2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.497 4.760 -2.864 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.535 5.778 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.052 6.501 -3.831 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.826 8.231 -3.552 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.275 8.013 -0.059 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.952 9.086 -1.424 1.00 0.00 H new ATOM 148 N GLY A 10 -12.193 -0.457 0.342 1.00 0.00 N ATOM 149 CA GLY A 10 -12.214 -1.803 -0.148 1.00 0.00 C ATOM 150 C GLY A 10 -11.137 -2.120 -1.183 1.00 0.00 C ATOM 151 O GLY A 10 -11.114 -3.224 -1.737 1.00 0.00 O ATOM 0 H GLY A 10 -11.840 -0.372 1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.101 -2.484 0.695 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.191 -2.000 -0.588 1.00 0.00 H new ATOM 155 N VAL A 11 -10.260 -1.174 -1.450 1.00 0.00 N ATOM 156 CA VAL A 11 -9.203 -1.361 -2.422 1.00 0.00 C ATOM 157 C VAL A 11 -7.882 -1.620 -1.708 1.00 0.00 C ATOM 158 O VAL A 11 -7.413 -0.779 -0.933 1.00 0.00 O ATOM 159 CB VAL A 11 -9.056 -0.113 -3.347 1.00 0.00 C ATOM 160 CG1 VAL A 11 -7.974 -0.327 -4.402 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.384 0.235 -4.011 1.00 0.00 C ATOM 0 H VAL A 11 -10.260 -0.258 -1.001 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.465 -2.219 -3.041 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.754 0.725 -2.719 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.897 0.561 -5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.018 -0.508 -3.911 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.233 -1.187 -5.020 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.253 1.108 -4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.722 -0.608 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.128 0.454 -3.245 1.00 0.00 H new HETATM 171 N ABA A 12 -7.311 -2.784 -1.939 1.00 0.00 N HETATM 172 CA ABA A 12 -6.029 -3.145 -1.358 1.00 0.00 C HETATM 173 C ABA A 12 -4.929 -2.807 -2.367 1.00 0.00 C HETATM 174 O ABA A 12 -4.558 -3.628 -3.231 1.00 0.00 O HETATM 175 CB ABA A 12 -6.002 -4.637 -0.986 1.00 0.00 C HETATM 176 CG ABA A 12 -4.734 -5.076 -0.269 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.627 -4.513 0.658 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.871 -4.890 -0.909 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.794 -6.140 -0.042 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.116 -5.229 -1.894 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.860 -4.858 -0.351 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.865 -2.582 -0.439 1.00 0.00 H new ATOM 184 N ARG A 13 -4.438 -1.604 -2.277 1.00 0.00 N ATOM 185 CA ARG A 13 -3.458 -1.101 -3.207 1.00 0.00 C ATOM 186 C ARG A 13 -2.061 -1.341 -2.675 1.00 0.00 C ATOM 187 O ARG A 13 -1.725 -0.905 -1.571 1.00 0.00 O ATOM 188 CB ARG A 13 -3.671 0.398 -3.447 1.00 0.00 C ATOM 189 CG ARG A 13 -2.735 0.999 -4.493 1.00 0.00 C ATOM 190 CD ARG A 13 -2.918 2.504 -4.611 1.00 0.00 C ATOM 191 NE ARG A 13 -2.529 3.217 -3.377 1.00 0.00 N ATOM 192 CZ ARG A 13 -2.873 4.480 -3.091 1.00 0.00 C ATOM 193 NH1 ARG A 13 -3.610 5.174 -3.945 1.00 0.00 N ATOM 194 NH2 ARG A 13 -2.464 5.048 -1.960 1.00 0.00 N ATOM 0 H ARG A 13 -4.706 -0.937 -1.553 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.575 -1.631 -4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.702 0.562 -3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.535 0.929 -2.505 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.701 0.778 -4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.922 0.532 -5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.323 2.875 -5.445 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.961 2.724 -4.841 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.960 2.714 -2.696 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.915 4.747 -4.820 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.872 6.136 -3.728 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.885 4.522 -1.305 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.729 6.010 -1.747 1.00 0.00 H new ATOM 208 N CYS A 14 -1.274 -2.036 -3.433 1.00 0.00 N ATOM 209 CA CYS A 14 0.092 -2.294 -3.072 1.00 0.00 C ATOM 210 C CYS A 14 1.012 -1.450 -3.929 1.00 0.00 C ATOM 211 O CYS A 14 0.989 -1.532 -5.159 1.00 0.00 O ATOM 212 CB CYS A 14 0.413 -3.773 -3.207 1.00 0.00 C ATOM 213 SG CYS A 14 -0.588 -4.855 -2.129 1.00 0.00 S ATOM 0 H CYS A 14 -1.557 -2.444 -4.324 1.00 0.00 H new ATOM 0 HA CYS A 14 0.244 -2.022 -2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.263 -4.073 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.468 -3.927 -2.979 1.00 0.00 H new ATOM 218 N VAL A 15 1.776 -0.616 -3.287 1.00 0.00 N ATOM 219 CA VAL A 15 2.676 0.280 -3.962 1.00 0.00 C ATOM 220 C VAL A 15 4.102 -0.102 -3.606 1.00 0.00 C ATOM 221 O VAL A 15 4.432 -0.272 -2.433 1.00 0.00 O ATOM 222 CB VAL A 15 2.434 1.747 -3.538 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.183 2.703 -4.448 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.951 2.082 -3.491 1.00 0.00 C ATOM 0 H VAL A 15 1.794 -0.536 -2.270 1.00 0.00 H new ATOM 0 HA VAL A 15 2.504 0.198 -5.035 1.00 0.00 H new ATOM 0 HB VAL A 15 2.824 1.865 -2.527 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.997 3.729 -4.130 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.252 2.494 -4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.839 2.573 -5.474 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.822 3.121 -3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.513 1.934 -4.478 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.454 1.431 -2.772 1.00 0.00 H new HETATM 234 N ABA A 16 4.919 -0.238 -4.598 1.00 0.00 N HETATM 235 CA ABA A 16 6.284 -0.641 -4.413 1.00 0.00 C HETATM 236 C ABA A 16 7.177 0.565 -4.159 1.00 0.00 C HETATM 237 O ABA A 16 7.283 1.470 -4.999 1.00 0.00 O HETATM 238 CB ABA A 16 6.770 -1.419 -5.643 1.00 0.00 C HETATM 239 CG ABA A 16 8.192 -1.920 -5.539 1.00 0.00 C HETATM 0 HG3 ABA A 16 8.280 -2.589 -4.683 1.00 0.00 H new HETATM 0 HG2 ABA A 16 8.867 -1.074 -5.409 1.00 0.00 H new HETATM 0 HG1 ABA A 16 8.456 -2.459 -6.449 1.00 0.00 H new HETATM 0 HB3 ABA A 16 6.686 -0.778 -6.521 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.108 -2.270 -5.805 1.00 0.00 H new HETATM 0 HA ABA A 16 6.339 -1.289 -3.538 1.00 0.00 H new ATOM 247 N ARG A 17 7.774 0.601 -2.991 1.00 0.00 N ATOM 248 CA ARG A 17 8.738 1.616 -2.656 1.00 0.00 C ATOM 249 C ARG A 17 10.086 0.939 -2.565 1.00 0.00 C ATOM 250 O ARG A 17 10.409 0.335 -1.551 1.00 0.00 O ATOM 251 CB ARG A 17 8.391 2.271 -1.306 1.00 0.00 C ATOM 252 CG ARG A 17 7.020 2.924 -1.259 1.00 0.00 C ATOM 253 CD ARG A 17 6.888 4.011 -2.312 1.00 0.00 C ATOM 254 NE ARG A 17 5.562 4.625 -2.304 1.00 0.00 N ATOM 255 CZ ARG A 17 5.067 5.392 -3.288 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.804 5.665 -4.359 1.00 0.00 N ATOM 257 NH2 ARG A 17 3.833 5.870 -3.203 1.00 0.00 N ATOM 0 H ARG A 17 7.603 -0.075 -2.247 1.00 0.00 H new ATOM 0 HA ARG A 17 8.741 2.399 -3.414 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.446 1.514 -0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.146 3.023 -1.076 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.250 2.169 -1.415 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.852 3.351 -0.270 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.643 4.778 -2.138 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.085 3.587 -3.297 1.00 0.00 H new ATOM 0 HE ARG A 17 4.969 4.458 -1.491 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.750 5.291 -4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.424 6.248 -5.104 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.258 5.655 -2.389 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.459 6.453 -3.952 1.00 0.00 H new ATOM 271 N ARG A 18 10.840 1.022 -3.651 1.00 0.00 N ATOM 272 CA ARG A 18 12.156 0.387 -3.802 1.00 0.00 C ATOM 273 C ARG A 18 12.125 -1.079 -3.324 1.00 0.00 C ATOM 274 O ARG A 18 12.829 -1.477 -2.389 1.00 0.00 O ATOM 275 CB ARG A 18 13.262 1.186 -3.095 1.00 0.00 C ATOM 276 CG ARG A 18 14.659 0.680 -3.415 1.00 0.00 C ATOM 277 CD ARG A 18 15.733 1.454 -2.693 1.00 0.00 C ATOM 278 NE ARG A 18 17.065 0.945 -3.031 1.00 0.00 N ATOM 279 CZ ARG A 18 18.222 1.499 -2.655 1.00 0.00 C ATOM 280 NH1 ARG A 18 18.233 2.585 -1.879 1.00 0.00 N ATOM 281 NH2 ARG A 18 19.367 0.958 -3.050 1.00 0.00 N ATOM 0 H ARG A 18 10.552 1.545 -4.478 1.00 0.00 H new ATOM 0 HA ARG A 18 12.395 0.385 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.186 2.234 -3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 18 13.103 1.140 -2.018 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.731 -0.374 -3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.828 0.746 -4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.665 2.509 -2.957 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.575 1.384 -1.617 1.00 0.00 H new ATOM 0 HE ARG A 18 17.113 0.099 -3.599 1.00 0.00 H new ATOM 0 HH11 ARG A 18 17.354 2.999 -1.568 1.00 0.00 H new ATOM 0 HH12 ARG A 18 19.120 3.001 -1.597 1.00 0.00 H new ATOM 0 HH21 ARG A 18 19.361 0.124 -3.637 1.00 0.00 H new ATOM 0 HH22 ARG A 18 20.253 1.376 -2.766 1.00 0.00 H new TER 295 ARG A 18