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= -0.139 (180deg=-0.139) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.341 -0.296 -3.213 1.00 0.00 N ATOM 2 CA GLY A 1 11.510 -1.690 -3.412 1.00 0.00 C ATOM 3 C GLY A 1 10.719 -2.550 -2.434 1.00 0.00 C ATOM 4 O GLY A 1 10.825 -3.768 -2.459 1.00 0.00 O ATOM 0 H2 GLY A 1 11.907 0.226 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.209 -1.942 -4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.568 -1.935 -3.323 1.00 0.00 H new ATOM 8 N VAL A 2 9.942 -1.939 -1.577 1.00 0.00 N ATOM 9 CA VAL A 2 9.167 -2.687 -0.606 1.00 0.00 C ATOM 10 C VAL A 2 7.703 -2.730 -1.015 1.00 0.00 C ATOM 11 O VAL A 2 7.050 -1.688 -1.138 1.00 0.00 O ATOM 12 CB VAL A 2 9.295 -2.091 0.819 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.504 -2.913 1.826 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.751 -2.013 1.235 1.00 0.00 C ATOM 0 H VAL A 2 9.825 -0.927 -1.527 1.00 0.00 H new ATOM 0 HA VAL A 2 9.569 -3.700 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 2 8.882 -1.083 0.800 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.610 -2.474 2.818 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.451 -2.920 1.543 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.883 -3.935 1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.821 -1.592 2.238 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.185 -3.013 1.230 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.296 -1.378 0.536 1.00 0.00 H new HETATM 24 N ABA A 3 7.201 -3.920 -1.247 1.00 0.00 N HETATM 25 CA ABA A 3 5.822 -4.106 -1.634 1.00 0.00 C HETATM 26 C ABA A 3 4.912 -4.019 -0.414 1.00 0.00 C HETATM 27 O ABA A 3 4.892 -4.922 0.441 1.00 0.00 O HETATM 28 CB ABA A 3 5.637 -5.448 -2.354 1.00 0.00 C HETATM 29 CG ABA A 3 4.228 -5.680 -2.869 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.966 -4.895 -3.578 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.528 -5.663 -2.034 1.00 0.00 H new HETATM 0 HG1 ABA A 3 4.177 -6.649 -3.365 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.901 -6.255 -1.671 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.333 -5.499 -3.192 1.00 0.00 H new HETATM 0 HA ABA A 3 5.548 -3.310 -2.326 1.00 0.00 H new ATOM 37 N ARG A 4 4.198 -2.943 -0.330 1.00 0.00 N ATOM 38 CA ARG A 4 3.268 -2.703 0.737 1.00 0.00 C ATOM 39 C ARG A 4 1.886 -2.615 0.157 1.00 0.00 C ATOM 40 O ARG A 4 1.731 -2.460 -1.054 1.00 0.00 O ATOM 41 CB ARG A 4 3.622 -1.418 1.486 1.00 0.00 C ATOM 42 CG ARG A 4 3.697 -0.168 0.615 1.00 0.00 C ATOM 43 CD ARG A 4 4.059 1.049 1.448 1.00 0.00 C ATOM 44 NE ARG A 4 5.304 0.833 2.194 1.00 0.00 N ATOM 45 CZ ARG A 4 6.021 1.770 2.812 1.00 0.00 C ATOM 46 NH1 ARG A 4 5.635 3.026 2.786 1.00 0.00 N ATOM 47 NH2 ARG A 4 7.104 1.432 3.486 1.00 0.00 N ATOM 0 H ARG A 4 4.243 -2.187 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 4 3.314 -3.523 1.454 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.881 -1.254 2.268 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.583 -1.556 1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.439 -0.311 -0.170 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.739 -0.005 0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.168 1.918 0.799 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.249 1.270 2.144 1.00 0.00 H new ATOM 0 HE ARG A 4 5.653 -0.124 2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.782 3.287 2.291 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.188 3.739 3.261 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.391 0.454 3.533 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.654 2.148 3.960 1.00 0.00 H new ATOM 61 N CYS A 5 0.898 -2.702 0.977 1.00 0.00 N ATOM 62 CA CYS A 5 -0.446 -2.665 0.501 1.00 0.00 C ATOM 63 C CYS A 5 -1.247 -1.661 1.288 1.00 0.00 C ATOM 64 O CYS A 5 -1.206 -1.639 2.520 1.00 0.00 O ATOM 65 CB CYS A 5 -1.076 -4.066 0.528 1.00 0.00 C ATOM 66 SG CYS A 5 -0.109 -5.336 -0.388 1.00 0.00 S ATOM 0 H CYS A 5 0.993 -2.800 1.988 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.447 -2.342 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.185 -4.385 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.079 -4.011 0.104 1.00 0.00 H new ATOM 71 N VAL A 6 -1.901 -0.791 0.578 1.00 0.00 N ATOM 72 CA VAL A 6 -2.718 0.239 1.153 1.00 0.00 C ATOM 73 C VAL A 6 -4.158 -0.165 0.986 1.00 0.00 C ATOM 74 O VAL A 6 -4.599 -0.459 -0.126 1.00 0.00 O ATOM 75 CB VAL A 6 -2.528 1.588 0.419 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.272 2.721 1.118 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.059 1.927 0.209 1.00 0.00 C ATOM 0 H VAL A 6 -1.882 -0.776 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.437 0.361 2.199 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.969 1.471 -0.571 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.114 3.651 0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.338 2.494 1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.897 2.829 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.977 2.882 -0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.559 1.995 1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.588 1.147 -0.389 1.00 0.00 H new HETATM 87 N ABA A 7 -4.867 -0.198 2.047 1.00 0.00 N HETATM 88 CA ABA A 7 -6.260 -0.518 2.020 1.00 0.00 C HETATM 89 C ABA A 7 -7.062 0.773 2.002 1.00 0.00 C HETATM 90 O ABA A 7 -7.397 1.359 3.047 1.00 0.00 O HETATM 91 CB ABA A 7 -6.648 -1.460 3.183 1.00 0.00 C HETATM 92 CG ABA A 7 -6.219 -1.003 4.567 1.00 0.00 C HETATM 0 HG3 ABA A 7 -6.675 -0.038 4.789 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -5.134 -0.908 4.599 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -6.541 -1.735 5.308 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -6.213 -2.441 2.993 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.731 -1.585 3.180 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.494 -1.073 1.112 1.00 0.00 H new ATOM 100 N ARG A 8 -7.330 1.248 0.821 1.00 0.00 N ATOM 101 CA ARG A 8 -8.004 2.500 0.661 1.00 0.00 C ATOM 102 C ARG A 8 -9.460 2.269 0.288 1.00 0.00 C ATOM 103 O ARG A 8 -9.773 1.918 -0.859 1.00 0.00 O ATOM 104 CB ARG A 8 -7.295 3.354 -0.392 1.00 0.00 C ATOM 105 CG ARG A 8 -7.818 4.775 -0.481 1.00 0.00 C ATOM 106 CD ARG A 8 -7.077 5.581 -1.538 1.00 0.00 C ATOM 107 NE ARG A 8 -5.625 5.624 -1.299 1.00 0.00 N ATOM 108 CZ ARG A 8 -4.900 6.728 -1.064 1.00 0.00 C ATOM 109 NH1 ARG A 8 -5.499 7.898 -0.849 1.00 0.00 N ATOM 110 NH2 ARG A 8 -3.573 6.647 -1.018 1.00 0.00 N ATOM 0 H ARG A 8 -7.089 0.781 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.977 3.040 1.608 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.229 3.383 -0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.401 2.876 -1.366 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.882 4.757 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.714 5.263 0.488 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.268 5.148 -2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.469 6.598 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.126 4.735 -1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.517 7.960 -0.862 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.940 8.732 -0.671 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.112 5.749 -1.161 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.017 7.483 -0.840 1.00 0.00 H new ATOM 124 N ARG A 9 -10.323 2.404 1.285 1.00 0.00 N ATOM 125 CA ARG A 9 -11.775 2.276 1.145 1.00 0.00 C ATOM 126 C ARG A 9 -12.146 0.922 0.519 1.00 0.00 C ATOM 127 O ARG A 9 -12.843 0.836 -0.495 1.00 0.00 O ATOM 128 CB ARG A 9 -12.359 3.475 0.365 1.00 0.00 C ATOM 129 CG ARG A 9 -13.881 3.522 0.312 1.00 0.00 C ATOM 130 CD ARG A 9 -14.364 4.753 -0.424 1.00 0.00 C ATOM 131 NE ARG A 9 -14.013 5.994 0.285 1.00 0.00 N ATOM 132 CZ ARG A 9 -13.780 7.176 -0.294 1.00 0.00 C ATOM 133 NH1 ARG A 9 -13.793 7.291 -1.613 1.00 0.00 N ATOM 134 NH2 ARG A 9 -13.537 8.240 0.459 1.00 0.00 N ATOM 0 H ARG A 9 -10.030 2.611 2.240 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.227 2.297 2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.997 4.397 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.974 3.449 -0.655 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.258 2.627 -0.183 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.283 3.519 1.325 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.929 4.771 -1.423 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -15.446 4.700 -0.548 1.00 0.00 H new ATOM 0 HE ARG A 9 -13.942 5.948 1.301 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.982 6.474 -2.194 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -13.614 8.196 -2.048 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -13.528 8.154 1.475 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.359 9.144 0.022 1.00 0.00 H new ATOM 148 N GLY A 10 -11.619 -0.124 1.101 1.00 0.00 N ATOM 149 CA GLY A 10 -11.895 -1.442 0.645 1.00 0.00 C ATOM 150 C GLY A 10 -11.079 -1.873 -0.555 1.00 0.00 C ATOM 151 O GLY A 10 -11.187 -3.020 -0.994 1.00 0.00 O ATOM 0 H GLY A 10 -10.989 -0.076 1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.715 -2.141 1.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.953 -1.512 0.393 1.00 0.00 H new ATOM 155 N VAL A 11 -10.289 -0.978 -1.108 1.00 0.00 N ATOM 156 CA VAL A 11 -9.451 -1.323 -2.224 1.00 0.00 C ATOM 157 C VAL A 11 -8.032 -1.497 -1.735 1.00 0.00 C ATOM 158 O VAL A 11 -7.358 -0.520 -1.386 1.00 0.00 O ATOM 159 CB VAL A 11 -9.503 -0.250 -3.351 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.617 -0.650 -4.528 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.942 -0.036 -3.823 1.00 0.00 C ATOM 0 H VAL A 11 -10.213 -0.009 -0.800 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.820 -2.254 -2.654 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.125 0.686 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.671 0.116 -5.301 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.586 -0.751 -4.189 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.960 -1.601 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.958 0.717 -4.611 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.341 -0.974 -4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.553 0.301 -2.986 1.00 0.00 H new HETATM 171 N ABA A 12 -7.603 -2.731 -1.651 1.00 0.00 N HETATM 172 CA ABA A 12 -6.265 -3.046 -1.213 1.00 0.00 C HETATM 173 C ABA A 12 -5.317 -2.956 -2.395 1.00 0.00 C HETATM 174 O ABA A 12 -5.260 -3.858 -3.242 1.00 0.00 O HETATM 175 CB ABA A 12 -6.214 -4.443 -0.573 1.00 0.00 C HETATM 176 CG ABA A 12 -4.849 -4.828 -0.033 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.546 -4.114 0.733 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -4.121 -4.821 -0.845 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.898 -5.826 0.401 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.521 -5.181 -1.313 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.939 -4.485 0.240 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.958 -2.327 -0.454 1.00 0.00 H new ATOM 184 N ARG A 13 -4.610 -1.876 -2.470 1.00 0.00 N ATOM 185 CA ARG A 13 -3.678 -1.635 -3.540 1.00 0.00 C ATOM 186 C ARG A 13 -2.270 -1.928 -3.069 1.00 0.00 C ATOM 187 O ARG A 13 -1.793 -1.330 -2.110 1.00 0.00 O ATOM 188 CB ARG A 13 -3.776 -0.184 -4.011 1.00 0.00 C ATOM 189 CG ARG A 13 -2.778 0.180 -5.099 1.00 0.00 C ATOM 190 CD ARG A 13 -2.906 1.626 -5.514 1.00 0.00 C ATOM 191 NE ARG A 13 -4.229 1.927 -6.071 1.00 0.00 N ATOM 192 CZ ARG A 13 -4.594 3.115 -6.546 1.00 0.00 C ATOM 193 NH1 ARG A 13 -3.718 4.104 -6.594 1.00 0.00 N ATOM 194 NH2 ARG A 13 -5.830 3.305 -6.982 1.00 0.00 N ATOM 0 H ARG A 13 -4.659 -1.122 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.923 -2.292 -4.374 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.785 0.000 -4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.624 0.476 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.766 -0.008 -4.741 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.934 -0.462 -5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.722 2.267 -4.652 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.140 1.859 -6.254 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.916 1.174 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.763 3.956 -6.267 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.997 5.015 -6.958 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.504 2.540 -6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.108 4.216 -7.346 1.00 0.00 H new ATOM 208 N CYS A 14 -1.624 -2.850 -3.709 1.00 0.00 N ATOM 209 CA CYS A 14 -0.267 -3.162 -3.380 1.00 0.00 C ATOM 210 C CYS A 14 0.670 -2.398 -4.296 1.00 0.00 C ATOM 211 O CYS A 14 0.491 -2.379 -5.523 1.00 0.00 O ATOM 212 CB CYS A 14 -0.026 -4.670 -3.396 1.00 0.00 C ATOM 213 SG CYS A 14 -1.065 -5.583 -2.180 1.00 0.00 S ATOM 0 H CYS A 14 -2.017 -3.405 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.058 -2.841 -2.360 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.227 -5.053 -4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.025 -4.866 -3.185 1.00 0.00 H new ATOM 218 N VAL A 15 1.610 -1.722 -3.696 1.00 0.00 N ATOM 219 CA VAL A 15 2.536 -0.880 -4.391 1.00 0.00 C ATOM 220 C VAL A 15 3.925 -1.043 -3.790 1.00 0.00 C ATOM 221 O VAL A 15 4.076 -1.282 -2.580 1.00 0.00 O ATOM 222 CB VAL A 15 2.072 0.619 -4.330 1.00 0.00 C ATOM 223 CG1 VAL A 15 1.938 1.124 -2.895 1.00 0.00 C ATOM 224 CG2 VAL A 15 2.969 1.542 -5.153 1.00 0.00 C ATOM 0 H VAL A 15 1.755 -1.744 -2.687 1.00 0.00 H new ATOM 0 HA VAL A 15 2.570 -1.176 -5.440 1.00 0.00 H new ATOM 0 HB VAL A 15 1.080 0.644 -4.782 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.615 2.165 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.202 0.520 -2.364 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.901 1.048 -2.391 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.604 2.566 -5.077 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.990 1.491 -4.774 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.954 1.228 -6.197 1.00 0.00 H new HETATM 234 N ABA A 16 4.909 -0.958 -4.622 1.00 0.00 N HETATM 235 CA ABA A 16 6.274 -1.087 -4.211 1.00 0.00 C HETATM 236 C ABA A 16 6.866 0.282 -3.963 1.00 0.00 C HETATM 237 O ABA A 16 7.028 1.073 -4.898 1.00 0.00 O HETATM 238 CB ABA A 16 7.097 -1.830 -5.271 1.00 0.00 C HETATM 239 CG ABA A 16 6.614 -3.238 -5.553 1.00 0.00 C HETATM 0 HG3 ABA A 16 5.585 -3.205 -5.911 1.00 0.00 H new HETATM 0 HG2 ABA A 16 6.661 -3.829 -4.638 1.00 0.00 H new HETATM 0 HG1 ABA A 16 7.248 -3.695 -6.313 1.00 0.00 H new HETATM 0 HB3 ABA A 16 8.136 -1.872 -4.945 1.00 0.00 H new HETATM 0 HB2 ABA A 16 7.077 -1.258 -6.198 1.00 0.00 H new HETATM 0 HA ABA A 16 6.303 -1.666 -3.288 1.00 0.00 H new ATOM 247 N ARG A 17 7.162 0.573 -2.720 1.00 0.00 N ATOM 248 CA ARG A 17 7.808 1.815 -2.352 1.00 0.00 C ATOM 249 C ARG A 17 9.194 1.510 -1.845 1.00 0.00 C ATOM 250 O ARG A 17 9.346 0.756 -0.888 1.00 0.00 O ATOM 251 CB ARG A 17 7.013 2.595 -1.289 1.00 0.00 C ATOM 252 CG ARG A 17 7.759 3.836 -0.792 1.00 0.00 C ATOM 253 CD ARG A 17 6.956 4.654 0.196 1.00 0.00 C ATOM 254 NE ARG A 17 5.736 5.239 -0.390 1.00 0.00 N ATOM 255 CZ ARG A 17 5.239 6.451 -0.071 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.940 7.276 0.710 1.00 0.00 N ATOM 257 NH2 ARG A 17 4.065 6.845 -0.570 1.00 0.00 N ATOM 0 H ARG A 17 6.963 -0.043 -1.932 1.00 0.00 H new ATOM 0 HA ARG A 17 7.857 2.449 -3.237 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.052 2.896 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.802 1.939 -0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.694 3.528 -0.324 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.020 4.462 -1.645 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.679 4.023 1.040 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.583 5.455 0.589 1.00 0.00 H new ATOM 0 HE ARG A 17 5.233 4.688 -1.085 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.852 6.990 1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.564 8.193 0.951 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.543 6.229 -1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.690 7.762 -0.328 1.00 0.00 H new ATOM 271 N ARG A 18 10.194 2.040 -2.538 1.00 0.00 N ATOM 272 CA ARG A 18 11.610 1.861 -2.206 1.00 0.00 C ATOM 273 C ARG A 18 11.959 0.363 -2.258 1.00 0.00 C ATOM 274 O ARG A 18 12.735 -0.175 -1.457 1.00 0.00 O ATOM 275 CB ARG A 18 11.948 2.514 -0.841 1.00 0.00 C ATOM 276 CG ARG A 18 13.435 2.599 -0.529 1.00 0.00 C ATOM 277 CD ARG A 18 13.694 3.270 0.806 1.00 0.00 C ATOM 278 NE ARG A 18 13.121 2.537 1.950 1.00 0.00 N ATOM 279 CZ ARG A 18 13.060 3.022 3.204 1.00 0.00 C ATOM 280 NH1 ARG A 18 13.579 4.219 3.483 1.00 0.00 N ATOM 281 NH2 ARG A 18 12.507 2.306 4.171 1.00 0.00 N ATOM 0 H ARG A 18 10.045 2.619 -3.364 1.00 0.00 H new ATOM 0 HA ARG A 18 12.230 2.372 -2.943 1.00 0.00 H new ATOM 0 HB2 ARG A 18 11.528 3.520 -0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.456 1.947 -0.050 1.00 0.00 H new ATOM 0 HG2 ARG A 18 13.862 1.596 -0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 18 13.941 3.154 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.770 3.371 0.951 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.279 4.278 0.785 1.00 0.00 H new ATOM 0 HE ARG A 18 12.747 1.603 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.022 4.767 2.746 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.532 4.586 4.434 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.125 1.383 3.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.463 2.678 5.120 1.00 0.00 H new TER 295 ARG A 18