USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 150 hydrogens (14 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 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= -0.0909 (180deg=-0.0909) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.194 -0.938 1.890 1.00 0.00 N ATOM 2 CA GLY A 1 -11.480 -2.343 1.818 1.00 0.00 C ATOM 3 C GLY A 1 -10.644 -3.057 0.765 1.00 0.00 C ATOM 4 O GLY A 1 -10.476 -4.269 0.823 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.789 -0.500 2.621 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.297 -2.798 2.792 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.537 -2.484 1.594 1.00 0.00 H new ATOM 8 N VAL A 2 -10.090 -2.302 -0.165 1.00 0.00 N ATOM 9 CA VAL A 2 -9.320 -2.859 -1.258 1.00 0.00 C ATOM 10 C VAL A 2 -7.874 -3.032 -0.824 1.00 0.00 C ATOM 11 O VAL A 2 -7.157 -2.053 -0.588 1.00 0.00 O ATOM 12 CB VAL A 2 -9.381 -1.943 -2.520 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.639 -2.571 -3.694 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.827 -1.639 -2.904 1.00 0.00 C ATOM 0 H VAL A 2 -10.162 -1.285 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.749 -3.826 -1.519 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.887 -1.004 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.699 -1.910 -4.558 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.594 -2.722 -3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.093 -3.531 -3.940 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.842 -0.999 -3.786 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.349 -2.571 -3.122 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.323 -1.130 -2.078 1.00 0.00 H new HETATM 24 N ABA A 3 -7.458 -4.260 -0.692 1.00 0.00 N HETATM 25 CA ABA A 3 -6.116 -4.551 -0.267 1.00 0.00 C HETATM 26 C ABA A 3 -5.158 -4.473 -1.439 1.00 0.00 C HETATM 27 O ABA A 3 -5.210 -5.291 -2.365 1.00 0.00 O HETATM 28 CB ABA A 3 -6.038 -5.922 0.409 1.00 0.00 C HETATM 29 CG ABA A 3 -4.663 -6.264 0.953 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.371 -5.522 1.696 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.939 -6.266 0.138 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.690 -7.250 1.416 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.334 -6.687 -0.309 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.759 -5.955 1.226 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.823 -3.800 0.467 1.00 0.00 H new ATOM 37 N ARG A 4 -4.337 -3.470 -1.426 1.00 0.00 N ATOM 38 CA ARG A 4 -3.309 -3.296 -2.414 1.00 0.00 C ATOM 39 C ARG A 4 -1.995 -3.238 -1.692 1.00 0.00 C ATOM 40 O ARG A 4 -1.888 -2.583 -0.656 1.00 0.00 O ATOM 41 CB ARG A 4 -3.512 -1.998 -3.225 1.00 0.00 C ATOM 42 CG ARG A 4 -4.784 -1.960 -4.059 1.00 0.00 C ATOM 43 CD ARG A 4 -4.905 -0.661 -4.855 1.00 0.00 C ATOM 44 NE ARG A 4 -3.795 -0.474 -5.811 1.00 0.00 N ATOM 45 CZ ARG A 4 -3.732 0.481 -6.764 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.716 1.366 -6.908 1.00 0.00 N ATOM 47 NH2 ARG A 4 -2.671 0.543 -7.560 1.00 0.00 N ATOM 0 H ARG A 4 -4.359 -2.735 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.340 -4.127 -3.119 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.520 -1.153 -2.536 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.656 -1.862 -3.886 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.794 -2.808 -4.744 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.650 -2.067 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.851 -0.658 -5.397 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.931 0.182 -4.165 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.009 -1.121 -5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.530 1.328 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.656 2.082 -7.632 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.911 -0.128 -7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.616 1.261 -8.282 1.00 0.00 H new ATOM 61 N CYS A 5 -1.024 -3.937 -2.162 1.00 0.00 N ATOM 62 CA CYS A 5 0.262 -3.855 -1.541 1.00 0.00 C ATOM 63 C CYS A 5 1.149 -2.986 -2.373 1.00 0.00 C ATOM 64 O CYS A 5 1.059 -2.987 -3.605 1.00 0.00 O ATOM 65 CB CYS A 5 0.913 -5.219 -1.317 1.00 0.00 C ATOM 66 SG CYS A 5 -0.067 -6.409 -0.324 1.00 0.00 S ATOM 0 H CYS A 5 -1.086 -4.566 -2.963 1.00 0.00 H new ATOM 0 HA CYS A 5 0.121 -3.422 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.120 -5.667 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.874 -5.067 -0.825 1.00 0.00 H new ATOM 71 N VAL A 6 1.967 -2.234 -1.722 1.00 0.00 N ATOM 72 CA VAL A 6 2.873 -1.354 -2.394 1.00 0.00 C ATOM 73 C VAL A 6 4.240 -1.378 -1.722 1.00 0.00 C ATOM 74 O VAL A 6 4.340 -1.368 -0.490 1.00 0.00 O ATOM 75 CB VAL A 6 2.299 0.104 -2.469 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.061 0.711 -1.083 1.00 0.00 C ATOM 77 CG2 VAL A 6 3.178 1.013 -3.327 1.00 0.00 C ATOM 0 H VAL A 6 2.031 -2.208 -0.704 1.00 0.00 H new ATOM 0 HA VAL A 6 2.994 -1.708 -3.418 1.00 0.00 H new ATOM 0 HB VAL A 6 1.326 0.028 -2.954 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.664 1.720 -1.191 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.347 0.097 -0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.003 0.749 -0.536 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.748 2.014 -3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.179 1.060 -2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.235 0.614 -4.340 1.00 0.00 H new ATOM 87 N CYS A 7 5.269 -1.497 -2.513 1.00 0.00 N ATOM 88 CA CYS A 7 6.615 -1.412 -2.010 1.00 0.00 C ATOM 89 C CYS A 7 7.213 -0.127 -2.462 1.00 0.00 C ATOM 90 O CYS A 7 7.093 0.251 -3.636 1.00 0.00 O ATOM 91 CB CYS A 7 7.474 -2.573 -2.461 1.00 0.00 C ATOM 92 SG CYS A 7 6.890 -4.205 -1.904 1.00 0.00 S ATOM 0 H CYS A 7 5.202 -1.655 -3.518 1.00 0.00 H new ATOM 0 HA CYS A 7 6.575 -1.455 -0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.523 -2.571 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.490 -2.421 -2.096 1.00 0.00 H new ATOM 97 N ARG A 8 7.816 0.554 -1.572 1.00 0.00 N ATOM 98 CA ARG A 8 8.406 1.822 -1.876 1.00 0.00 C ATOM 99 C ARG A 8 9.581 2.052 -0.969 1.00 0.00 C ATOM 100 O ARG A 8 9.491 1.809 0.217 1.00 0.00 O ATOM 101 CB ARG A 8 7.369 2.941 -1.724 1.00 0.00 C ATOM 102 CG ARG A 8 7.830 4.271 -2.270 1.00 0.00 C ATOM 103 CD ARG A 8 6.741 5.317 -2.198 1.00 0.00 C ATOM 104 NE ARG A 8 7.135 6.551 -2.890 1.00 0.00 N ATOM 105 CZ ARG A 8 6.282 7.476 -3.348 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.976 7.349 -3.127 1.00 0.00 N ATOM 107 NH2 ARG A 8 6.737 8.539 -4.005 1.00 0.00 N ATOM 0 H ARG A 8 7.923 0.259 -0.602 1.00 0.00 H new ATOM 0 HA ARG A 8 8.752 1.825 -2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.452 2.647 -2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.124 3.057 -0.668 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.699 4.613 -1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.148 4.148 -3.305 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.827 4.924 -2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.517 5.539 -1.155 1.00 0.00 H new ATOM 0 HE ARG A 8 8.132 6.716 -3.032 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.622 6.546 -2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.328 8.055 -3.477 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.739 8.652 -4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.084 9.242 -4.352 1.00 0.00 H new ATOM 121 N ARG A 9 10.700 2.440 -1.552 1.00 0.00 N ATOM 122 CA ARG A 9 11.934 2.749 -0.827 1.00 0.00 C ATOM 123 C ARG A 9 12.463 1.520 -0.048 1.00 0.00 C ATOM 124 O ARG A 9 13.148 1.643 0.968 1.00 0.00 O ATOM 125 CB ARG A 9 11.735 3.980 0.089 1.00 0.00 C ATOM 126 CG ARG A 9 13.016 4.605 0.679 1.00 0.00 C ATOM 127 CD ARG A 9 13.917 5.233 -0.392 1.00 0.00 C ATOM 128 NE ARG A 9 14.459 4.247 -1.343 1.00 0.00 N ATOM 129 CZ ARG A 9 14.502 4.409 -2.677 1.00 0.00 C ATOM 130 NH1 ARG A 9 14.121 5.562 -3.227 1.00 0.00 N ATOM 131 NH2 ARG A 9 14.949 3.419 -3.450 1.00 0.00 N ATOM 0 H ARG A 9 10.786 2.554 -2.562 1.00 0.00 H new ATOM 0 HA ARG A 9 12.701 3.004 -1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.209 4.748 -0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.084 3.691 0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.741 5.367 1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.576 3.838 1.215 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.349 5.984 -0.941 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.743 5.751 0.095 1.00 0.00 H new ATOM 0 HE ARG A 9 14.829 3.377 -0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.795 6.326 -2.635 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.155 5.680 -4.240 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.257 2.542 -3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.983 3.538 -4.462 1.00 0.00 H new ATOM 145 N GLY A 10 12.127 0.345 -0.529 1.00 0.00 N ATOM 146 CA GLY A 10 12.585 -0.868 0.085 1.00 0.00 C ATOM 147 C GLY A 10 11.662 -1.384 1.179 1.00 0.00 C ATOM 148 O GLY A 10 11.925 -2.431 1.767 1.00 0.00 O ATOM 0 H GLY A 10 11.535 0.209 -1.348 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.691 -1.636 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.576 -0.700 0.507 1.00 0.00 H new ATOM 152 N VAL A 11 10.585 -0.673 1.454 1.00 0.00 N ATOM 153 CA VAL A 11 9.653 -1.102 2.475 1.00 0.00 C ATOM 154 C VAL A 11 8.323 -1.410 1.813 1.00 0.00 C ATOM 155 O VAL A 11 7.947 -0.754 0.844 1.00 0.00 O ATOM 156 CB VAL A 11 9.502 -0.050 3.643 1.00 0.00 C ATOM 157 CG1 VAL A 11 8.944 1.281 3.172 1.00 0.00 C ATOM 158 CG2 VAL A 11 8.670 -0.602 4.785 1.00 0.00 C ATOM 0 H VAL A 11 10.336 0.199 0.987 1.00 0.00 H new ATOM 0 HA VAL A 11 10.042 -2.002 2.951 1.00 0.00 H new ATOM 0 HB VAL A 11 10.511 0.139 4.008 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.863 1.962 4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.610 1.710 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.957 1.128 2.735 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.587 0.149 5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.675 -0.857 4.420 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.149 -1.495 5.186 1.00 0.00 H new ATOM 168 N CYS A 12 7.640 -2.406 2.285 1.00 0.00 N ATOM 169 CA CYS A 12 6.414 -2.805 1.675 1.00 0.00 C ATOM 170 C CYS A 12 5.265 -2.704 2.653 1.00 0.00 C ATOM 171 O CYS A 12 5.377 -3.109 3.816 1.00 0.00 O ATOM 172 CB CYS A 12 6.525 -4.227 1.123 1.00 0.00 C ATOM 173 SG CYS A 12 7.843 -4.448 -0.125 1.00 0.00 S ATOM 0 H CYS A 12 7.915 -2.960 3.096 1.00 0.00 H new ATOM 0 HA CYS A 12 6.214 -2.127 0.845 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.706 -4.913 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.570 -4.508 0.679 1.00 0.00 H new ATOM 178 N ARG A 13 4.183 -2.152 2.196 1.00 0.00 N ATOM 179 CA ARG A 13 3.007 -2.016 2.993 1.00 0.00 C ATOM 180 C ARG A 13 1.810 -2.534 2.244 1.00 0.00 C ATOM 181 O ARG A 13 1.597 -2.195 1.074 1.00 0.00 O ATOM 182 CB ARG A 13 2.801 -0.553 3.426 1.00 0.00 C ATOM 183 CG ARG A 13 1.452 -0.270 4.108 1.00 0.00 C ATOM 184 CD ARG A 13 1.412 1.118 4.717 1.00 0.00 C ATOM 185 NE ARG A 13 2.372 1.243 5.819 1.00 0.00 N ATOM 186 CZ ARG A 13 2.650 2.369 6.484 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.060 3.522 6.159 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.520 2.337 7.488 1.00 0.00 N ATOM 0 H ARG A 13 4.093 -1.780 1.250 1.00 0.00 H new ATOM 0 HA ARG A 13 3.130 -2.612 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.604 -0.274 4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.891 0.088 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.648 -0.371 3.379 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.274 -1.014 4.885 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.636 1.860 3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.407 1.329 5.082 1.00 0.00 H new ATOM 0 HE ARG A 13 2.870 0.399 6.102 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.386 3.552 5.394 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.283 4.372 6.676 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.969 1.458 7.746 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.738 3.191 8.001 1.00 0.00 H new ATOM 202 N CYS A 14 1.071 -3.389 2.877 1.00 0.00 N ATOM 203 CA CYS A 14 -0.154 -3.842 2.325 1.00 0.00 C ATOM 204 C CYS A 14 -1.252 -3.054 2.912 1.00 0.00 C ATOM 205 O CYS A 14 -1.515 -3.113 4.114 1.00 0.00 O ATOM 206 CB CYS A 14 -0.377 -5.323 2.492 1.00 0.00 C ATOM 207 SG CYS A 14 0.787 -6.342 1.526 1.00 0.00 S ATOM 0 H CYS A 14 1.303 -3.788 3.787 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.119 -3.688 1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.285 -5.580 3.547 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.397 -5.566 2.192 1.00 0.00 H new ATOM 212 N VAL A 15 -1.870 -2.292 2.094 1.00 0.00 N ATOM 213 CA VAL A 15 -2.845 -1.367 2.564 1.00 0.00 C ATOM 214 C VAL A 15 -4.252 -1.762 2.131 1.00 0.00 C ATOM 215 O VAL A 15 -4.525 -1.967 0.945 1.00 0.00 O ATOM 216 CB VAL A 15 -2.486 0.112 2.159 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.440 0.325 0.650 1.00 0.00 C ATOM 218 CG2 VAL A 15 -3.410 1.116 2.823 1.00 0.00 C ATOM 0 H VAL A 15 -1.722 -2.285 1.085 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.832 -1.405 3.653 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.475 0.285 2.529 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.188 1.364 0.437 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.685 -0.329 0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.414 0.093 0.220 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.130 2.125 2.519 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.439 0.918 2.522 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.326 1.027 3.906 1.00 0.00 H new HETATM 228 N ABA A 16 -5.116 -1.925 3.106 1.00 0.00 N HETATM 229 CA ABA A 16 -6.513 -2.193 2.859 1.00 0.00 C HETATM 230 C ABA A 16 -7.187 -0.854 2.743 1.00 0.00 C HETATM 231 O ABA A 16 -7.723 -0.308 3.716 1.00 0.00 O HETATM 232 CB ABA A 16 -7.134 -3.021 3.997 1.00 0.00 C HETATM 233 CG ABA A 16 -6.507 -4.387 4.176 1.00 0.00 C HETATM 0 HG3 ABA A 16 -5.447 -4.274 4.402 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -6.623 -4.964 3.258 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -6.999 -4.909 4.997 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -8.200 -3.144 3.804 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -7.041 -2.465 4.930 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.639 -2.780 1.949 1.00 0.00 H new ATOM 241 N ARG A 17 -7.110 -0.300 1.582 1.00 0.00 N ATOM 242 CA ARG A 17 -7.573 1.019 1.358 1.00 0.00 C ATOM 243 C ARG A 17 -8.972 0.946 0.829 1.00 0.00 C ATOM 244 O ARG A 17 -9.196 0.428 -0.264 1.00 0.00 O ATOM 245 CB ARG A 17 -6.657 1.732 0.367 1.00 0.00 C ATOM 246 CG ARG A 17 -6.627 3.235 0.534 1.00 0.00 C ATOM 247 CD ARG A 17 -6.068 3.589 1.903 1.00 0.00 C ATOM 248 NE ARG A 17 -5.897 5.018 2.098 1.00 0.00 N ATOM 249 CZ ARG A 17 -5.560 5.584 3.259 1.00 0.00 C ATOM 250 NH1 ARG A 17 -5.448 4.835 4.364 1.00 0.00 N ATOM 251 NH2 ARG A 17 -5.351 6.894 3.316 1.00 0.00 N ATOM 0 H ARG A 17 -6.720 -0.756 0.757 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.565 1.585 2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.645 1.343 0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.980 1.495 -0.647 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.014 3.685 -0.247 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.632 3.643 0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.735 3.201 2.672 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.106 3.093 2.035 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.044 5.629 1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.620 3.831 4.319 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.190 5.269 5.250 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.448 7.463 2.475 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.093 7.331 4.201 1.00 0.00 H new ATOM 265 N ARG A 18 -9.920 1.403 1.639 1.00 0.00 N ATOM 266 CA ARG A 18 -11.332 1.393 1.292 1.00 0.00 C ATOM 267 C ARG A 18 -11.792 -0.061 1.102 1.00 0.00 C ATOM 268 O ARG A 18 -12.621 -0.385 0.260 1.00 0.00 O ATOM 269 CB ARG A 18 -11.552 2.251 0.044 1.00 0.00 C ATOM 270 CG ARG A 18 -12.985 2.514 -0.355 1.00 0.00 C ATOM 271 CD ARG A 18 -13.026 3.368 -1.600 1.00 0.00 C ATOM 272 NE ARG A 18 -12.398 4.675 -1.383 1.00 0.00 N ATOM 273 CZ ARG A 18 -11.521 5.262 -2.200 1.00 0.00 C ATOM 274 NH1 ARG A 18 -11.089 4.635 -3.286 1.00 0.00 N ATOM 275 NH2 ARG A 18 -11.069 6.474 -1.913 1.00 0.00 N ATOM 0 H ARG A 18 -9.727 1.793 2.561 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.934 1.825 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.061 3.211 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.049 1.768 -0.794 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.500 1.570 -0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.511 3.015 0.457 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.517 2.850 -2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.061 3.509 -1.911 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.654 5.179 -0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.427 3.697 -3.502 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.419 5.091 -3.905 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.391 6.953 -1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.399 6.928 -2.533 1.00 0.00 H new TER 289 ARG A 18