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= -0.0539 (180deg=-0.0539) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.314 -0.566 1.213 1.00 0.00 N ATOM 2 CA GLY A 1 -11.707 -1.943 1.369 1.00 0.00 C ATOM 3 C GLY A 1 -10.810 -2.934 0.650 1.00 0.00 C ATOM 4 O GLY A 1 -10.835 -4.129 0.957 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.976 0.045 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.720 -2.187 2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.727 -2.061 1.002 1.00 0.00 H new ATOM 8 N VAL A 2 -10.008 -2.460 -0.275 1.00 0.00 N ATOM 9 CA VAL A 2 -9.166 -3.342 -1.060 1.00 0.00 C ATOM 10 C VAL A 2 -7.789 -3.440 -0.434 1.00 0.00 C ATOM 11 O VAL A 2 -7.119 -2.421 -0.217 1.00 0.00 O ATOM 12 CB VAL A 2 -9.039 -2.846 -2.530 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.175 -3.789 -3.368 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.411 -2.690 -3.164 1.00 0.00 C ATOM 0 H VAL A 2 -9.919 -1.470 -0.505 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.634 -4.327 -1.071 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.549 -1.873 -2.506 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.108 -3.411 -4.388 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.176 -3.847 -2.937 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.624 -4.782 -3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.300 -2.342 -4.191 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.925 -3.651 -3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.994 -1.964 -2.597 1.00 0.00 H new HETATM 24 N ABA A 3 -7.387 -4.642 -0.114 1.00 0.00 N HETATM 25 CA ABA A 3 -6.075 -4.872 0.421 1.00 0.00 C HETATM 26 C ABA A 3 -5.109 -4.982 -0.740 1.00 0.00 C HETATM 27 O ABA A 3 -5.138 -5.958 -1.505 1.00 0.00 O HETATM 28 CB ABA A 3 -6.037 -6.142 1.282 1.00 0.00 C HETATM 29 CG ABA A 3 -4.675 -6.419 1.895 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.387 -5.584 2.534 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.937 -6.541 1.102 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.722 -7.331 2.490 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.331 -6.995 0.670 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.774 -6.052 2.080 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.793 -4.042 1.070 1.00 0.00 H new ATOM 37 N ARG A 4 -4.306 -3.984 -0.894 1.00 0.00 N ATOM 38 CA ARG A 4 -3.361 -3.915 -1.964 1.00 0.00 C ATOM 39 C ARG A 4 -2.047 -3.453 -1.364 1.00 0.00 C ATOM 40 O ARG A 4 -2.041 -2.667 -0.416 1.00 0.00 O ATOM 41 CB ARG A 4 -3.877 -2.938 -3.034 1.00 0.00 C ATOM 42 CG ARG A 4 -3.054 -2.901 -4.306 1.00 0.00 C ATOM 43 CD ARG A 4 -3.671 -1.966 -5.337 1.00 0.00 C ATOM 44 NE ARG A 4 -2.886 -1.933 -6.574 1.00 0.00 N ATOM 45 CZ ARG A 4 -3.126 -1.155 -7.638 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.163 -0.318 -7.649 1.00 0.00 N ATOM 47 NH2 ARG A 4 -2.325 -1.226 -8.693 1.00 0.00 N ATOM 0 H ARG A 4 -4.285 -3.177 -0.270 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.220 -4.880 -2.450 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.902 -3.207 -3.288 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.907 -1.935 -2.607 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.040 -2.574 -4.076 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.978 -3.906 -4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.688 -2.289 -5.559 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.740 -0.960 -4.922 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.083 -2.560 -6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.784 -0.265 -6.842 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.336 0.269 -8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.534 -1.869 -8.690 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.501 -0.637 -9.507 1.00 0.00 H new ATOM 61 N CYS A 5 -0.955 -3.954 -1.846 1.00 0.00 N ATOM 62 CA CYS A 5 0.297 -3.607 -1.243 1.00 0.00 C ATOM 63 C CYS A 5 1.032 -2.575 -2.067 1.00 0.00 C ATOM 64 O CYS A 5 0.957 -2.571 -3.296 1.00 0.00 O ATOM 65 CB CYS A 5 1.159 -4.845 -0.996 1.00 0.00 C ATOM 66 SG CYS A 5 0.269 -6.234 -0.175 1.00 0.00 S ATOM 0 H CYS A 5 -0.900 -4.593 -2.640 1.00 0.00 H new ATOM 0 HA CYS A 5 0.084 -3.161 -0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.554 -5.195 -1.950 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.014 -4.562 -0.381 1.00 0.00 H new ATOM 71 N VAL A 6 1.701 -1.694 -1.384 1.00 0.00 N ATOM 72 CA VAL A 6 2.449 -0.621 -2.003 1.00 0.00 C ATOM 73 C VAL A 6 3.908 -0.765 -1.608 1.00 0.00 C ATOM 74 O VAL A 6 4.212 -0.933 -0.428 1.00 0.00 O ATOM 75 CB VAL A 6 1.937 0.767 -1.511 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.661 1.913 -2.206 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.438 0.891 -1.697 1.00 0.00 C ATOM 0 H VAL A 6 1.748 -1.694 -0.365 1.00 0.00 H new ATOM 0 HA VAL A 6 2.324 -0.679 -3.084 1.00 0.00 H new ATOM 0 HB VAL A 6 2.158 0.834 -0.446 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.276 2.864 -1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.729 1.848 -1.998 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.496 1.848 -3.282 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.107 1.868 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.192 0.783 -2.753 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.065 0.111 -1.126 1.00 0.00 H new ATOM 87 N CYS A 7 4.795 -0.731 -2.556 1.00 0.00 N ATOM 88 CA CYS A 7 6.196 -0.816 -2.240 1.00 0.00 C ATOM 89 C CYS A 7 6.840 0.541 -2.382 1.00 0.00 C ATOM 90 O CYS A 7 6.669 1.230 -3.401 1.00 0.00 O ATOM 91 CB CYS A 7 6.913 -1.868 -3.068 1.00 0.00 C ATOM 92 SG CYS A 7 6.204 -3.559 -2.913 1.00 0.00 S ATOM 0 H CYS A 7 4.580 -0.646 -3.549 1.00 0.00 H new ATOM 0 HA CYS A 7 6.286 -1.137 -1.202 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.887 -1.570 -4.116 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.961 -1.897 -2.771 1.00 0.00 H new ATOM 97 N ARG A 8 7.545 0.919 -1.361 1.00 0.00 N ATOM 98 CA ARG A 8 8.169 2.218 -1.267 1.00 0.00 C ATOM 99 C ARG A 8 9.458 2.118 -0.471 1.00 0.00 C ATOM 100 O ARG A 8 9.488 1.481 0.566 1.00 0.00 O ATOM 101 CB ARG A 8 7.213 3.209 -0.572 1.00 0.00 C ATOM 102 CG ARG A 8 7.784 4.614 -0.360 1.00 0.00 C ATOM 103 CD ARG A 8 6.775 5.534 0.327 1.00 0.00 C ATOM 104 NE ARG A 8 5.552 5.696 -0.474 1.00 0.00 N ATOM 105 CZ ARG A 8 4.658 6.690 -0.360 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.817 7.640 0.558 1.00 0.00 N ATOM 107 NH2 ARG A 8 3.612 6.724 -1.189 1.00 0.00 N ATOM 0 H ARG A 8 7.711 0.326 -0.548 1.00 0.00 H new ATOM 0 HA ARG A 8 8.393 2.575 -2.272 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.302 3.289 -1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.928 2.798 0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.690 4.552 0.243 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.070 5.040 -1.322 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.518 5.126 1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.230 6.510 0.498 1.00 0.00 H new ATOM 0 HE ARG A 8 5.366 4.986 -1.183 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.623 7.616 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.132 8.392 0.638 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.500 6.000 -1.898 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.925 7.474 -1.113 1.00 0.00 H new ATOM 121 N ARG A 9 10.524 2.694 -1.010 1.00 0.00 N ATOM 122 CA ARG A 9 11.831 2.828 -0.336 1.00 0.00 C ATOM 123 C ARG A 9 12.472 1.460 0.037 1.00 0.00 C ATOM 124 O ARG A 9 13.397 1.378 0.862 1.00 0.00 O ATOM 125 CB ARG A 9 11.701 3.765 0.886 1.00 0.00 C ATOM 126 CG ARG A 9 13.019 4.254 1.484 1.00 0.00 C ATOM 127 CD ARG A 9 13.849 4.979 0.441 1.00 0.00 C ATOM 128 NE ARG A 9 15.082 5.533 0.991 1.00 0.00 N ATOM 129 CZ ARG A 9 16.204 5.730 0.292 1.00 0.00 C ATOM 130 NH1 ARG A 9 16.279 5.360 -0.979 1.00 0.00 N ATOM 131 NH2 ARG A 9 17.246 6.312 0.861 1.00 0.00 N ATOM 0 H ARG A 9 10.515 3.094 -1.948 1.00 0.00 H new ATOM 0 HA ARG A 9 12.522 3.279 -1.048 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.110 4.633 0.595 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.141 3.245 1.663 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.818 4.921 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.581 3.407 1.878 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.094 4.289 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.256 5.783 0.005 1.00 0.00 H new ATOM 0 HE ARG A 9 15.088 5.788 1.979 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.477 4.921 -1.431 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.139 5.514 -1.505 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.194 6.611 1.835 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.102 6.462 0.326 1.00 0.00 H new ATOM 145 N GLY A 10 12.002 0.412 -0.578 1.00 0.00 N ATOM 146 CA GLY A 10 12.543 -0.880 -0.332 1.00 0.00 C ATOM 147 C GLY A 10 11.756 -1.667 0.691 1.00 0.00 C ATOM 148 O GLY A 10 12.252 -2.667 1.228 1.00 0.00 O ATOM 0 H GLY A 10 11.240 0.435 -1.256 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.573 -1.439 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.573 -0.777 0.011 1.00 0.00 H new ATOM 152 N VAL A 11 10.565 -1.219 0.995 1.00 0.00 N ATOM 153 CA VAL A 11 9.689 -1.934 1.893 1.00 0.00 C ATOM 154 C VAL A 11 8.292 -1.976 1.279 1.00 0.00 C ATOM 155 O VAL A 11 7.884 -1.040 0.586 1.00 0.00 O ATOM 156 CB VAL A 11 9.675 -1.316 3.342 1.00 0.00 C ATOM 157 CG1 VAL A 11 9.184 0.119 3.360 1.00 0.00 C ATOM 158 CG2 VAL A 11 8.872 -2.176 4.317 1.00 0.00 C ATOM 0 H VAL A 11 10.174 -0.351 0.629 1.00 0.00 H new ATOM 0 HA VAL A 11 10.064 -2.950 2.016 1.00 0.00 H new ATOM 0 HB VAL A 11 10.713 -1.305 3.675 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.195 0.495 4.383 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.836 0.735 2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.167 0.161 2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.887 -1.716 5.305 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.842 -2.256 3.969 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.314 -3.171 4.374 1.00 0.00 H new ATOM 168 N CYS A 12 7.592 -3.053 1.473 1.00 0.00 N ATOM 169 CA CYS A 12 6.284 -3.191 0.922 1.00 0.00 C ATOM 170 C CYS A 12 5.271 -3.198 2.026 1.00 0.00 C ATOM 171 O CYS A 12 5.329 -4.012 2.957 1.00 0.00 O ATOM 172 CB CYS A 12 6.160 -4.432 0.028 1.00 0.00 C ATOM 173 SG CYS A 12 7.280 -4.437 -1.422 1.00 0.00 S ATOM 0 H CYS A 12 7.912 -3.855 2.015 1.00 0.00 H new ATOM 0 HA CYS A 12 6.092 -2.334 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.360 -5.319 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.131 -4.510 -0.323 1.00 0.00 H new ATOM 178 N ARG A 13 4.385 -2.277 1.946 1.00 0.00 N ATOM 179 CA ARG A 13 3.372 -2.084 2.914 1.00 0.00 C ATOM 180 C ARG A 13 2.039 -2.511 2.355 1.00 0.00 C ATOM 181 O ARG A 13 1.561 -1.951 1.370 1.00 0.00 O ATOM 182 CB ARG A 13 3.345 -0.613 3.290 1.00 0.00 C ATOM 183 CG ARG A 13 2.235 -0.216 4.263 1.00 0.00 C ATOM 184 CD ARG A 13 2.301 1.262 4.599 1.00 0.00 C ATOM 185 NE ARG A 13 3.610 1.646 5.147 1.00 0.00 N ATOM 186 CZ ARG A 13 3.892 2.822 5.720 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.922 3.708 5.951 1.00 0.00 N ATOM 188 NH2 ARG A 13 5.139 3.101 6.084 1.00 0.00 N ATOM 0 H ARG A 13 4.344 -1.611 1.175 1.00 0.00 H new ATOM 0 HA ARG A 13 3.576 -2.686 3.800 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.306 -0.348 3.731 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.238 -0.023 2.380 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.264 -0.449 3.826 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.322 -0.803 5.177 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.098 1.847 3.702 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.521 1.505 5.321 1.00 0.00 H new ATOM 0 HE ARG A 13 4.364 0.961 5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.960 3.491 5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.142 4.603 6.388 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.881 2.419 5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.354 3.997 6.521 1.00 0.00 H new ATOM 202 N CYS A 14 1.475 -3.512 2.934 1.00 0.00 N ATOM 203 CA CYS A 14 0.178 -3.945 2.556 1.00 0.00 C ATOM 204 C CYS A 14 -0.840 -3.154 3.307 1.00 0.00 C ATOM 205 O CYS A 14 -0.802 -3.077 4.546 1.00 0.00 O ATOM 206 CB CYS A 14 0.010 -5.438 2.738 1.00 0.00 C ATOM 207 SG CYS A 14 1.123 -6.403 1.666 1.00 0.00 S ATOM 0 H CYS A 14 1.902 -4.054 3.685 1.00 0.00 H new ATOM 0 HA CYS A 14 0.033 -3.764 1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.200 -5.697 3.780 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.023 -5.713 2.524 1.00 0.00 H new ATOM 212 N VAL A 15 -1.703 -2.521 2.577 1.00 0.00 N ATOM 213 CA VAL A 15 -2.654 -1.623 3.162 1.00 0.00 C ATOM 214 C VAL A 15 -4.061 -1.871 2.597 1.00 0.00 C ATOM 215 O VAL A 15 -4.217 -2.271 1.441 1.00 0.00 O ATOM 216 CB VAL A 15 -2.187 -0.146 2.929 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.104 0.208 1.450 1.00 0.00 C ATOM 218 CG2 VAL A 15 -3.038 0.852 3.693 1.00 0.00 C ATOM 0 H VAL A 15 -1.770 -2.610 1.563 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.707 -1.803 4.236 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.176 -0.079 3.330 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.776 1.242 1.341 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.391 -0.453 0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.086 0.089 0.992 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.676 1.862 3.500 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.075 0.770 3.368 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.975 0.642 4.761 1.00 0.00 H new HETATM 228 N ABA A 16 -5.058 -1.684 3.421 1.00 0.00 N HETATM 229 CA ABA A 16 -6.425 -1.848 3.011 1.00 0.00 C HETATM 230 C ABA A 16 -6.998 -0.486 2.672 1.00 0.00 C HETATM 231 O ABA A 16 -7.393 0.282 3.558 1.00 0.00 O HETATM 232 CB ABA A 16 -7.241 -2.528 4.117 1.00 0.00 C HETATM 233 CG ABA A 16 -8.676 -2.816 3.734 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.696 -3.477 2.867 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.182 -1.882 3.489 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -9.186 -3.297 4.569 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.233 -1.893 5.003 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.754 -3.464 4.391 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.472 -2.488 2.130 1.00 0.00 H new ATOM 241 N ARG A 17 -7.032 -0.181 1.407 1.00 0.00 N ATOM 242 CA ARG A 17 -7.501 1.097 0.946 1.00 0.00 C ATOM 243 C ARG A 17 -8.788 0.962 0.177 1.00 0.00 C ATOM 244 O ARG A 17 -8.872 0.212 -0.817 1.00 0.00 O ATOM 245 CB ARG A 17 -6.414 1.853 0.186 1.00 0.00 C ATOM 246 CG ARG A 17 -5.341 2.344 1.130 1.00 0.00 C ATOM 247 CD ARG A 17 -4.198 3.058 0.445 1.00 0.00 C ATOM 248 NE ARG A 17 -3.327 3.705 1.431 1.00 0.00 N ATOM 249 CZ ARG A 17 -2.195 4.354 1.157 1.00 0.00 C ATOM 250 NH1 ARG A 17 -1.713 4.375 -0.084 1.00 0.00 N ATOM 251 NH2 ARG A 17 -1.534 4.959 2.132 1.00 0.00 N ATOM 0 H ARG A 17 -6.735 -0.812 0.663 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.733 1.710 1.817 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.971 1.202 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.855 2.699 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.793 3.018 1.858 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.944 1.494 1.686 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.621 2.347 -0.147 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.590 3.804 -0.246 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.611 3.654 2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.210 3.893 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.846 4.874 -0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.891 4.927 3.087 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.667 5.457 1.928 1.00 0.00 H new ATOM 265 N ARG A 18 -9.804 1.643 0.697 1.00 0.00 N ATOM 266 CA ARG A 18 -11.171 1.615 0.206 1.00 0.00 C ATOM 267 C ARG A 18 -11.671 0.163 0.166 1.00 0.00 C ATOM 268 O ARG A 18 -12.297 -0.296 -0.798 1.00 0.00 O ATOM 269 CB ARG A 18 -11.310 2.322 -1.147 1.00 0.00 C ATOM 270 CG ARG A 18 -12.757 2.617 -1.537 1.00 0.00 C ATOM 271 CD ARG A 18 -12.858 3.314 -2.880 1.00 0.00 C ATOM 272 NE ARG A 18 -14.251 3.614 -3.223 1.00 0.00 N ATOM 273 CZ ARG A 18 -14.678 4.146 -4.376 1.00 0.00 C ATOM 274 NH1 ARG A 18 -13.831 4.342 -5.381 1.00 0.00 N ATOM 275 NH2 ARG A 18 -15.961 4.462 -4.522 1.00 0.00 N ATOM 0 H ARG A 18 -9.689 2.254 1.506 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.804 2.175 0.894 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.752 3.258 -1.117 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.853 1.703 -1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.320 1.684 -1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.218 3.240 -0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.280 4.238 -2.856 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.419 2.683 -3.653 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.959 3.398 -2.521 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.849 4.087 -5.277 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.163 4.747 -6.256 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.616 4.299 -3.758 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.290 4.867 -5.398 1.00 0.00 H new TER 289 ARG A 18