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= -0.0219 (180deg=-0.0219) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.365 -2.009 -3.451 1.00 0.00 N ATOM 2 CA GLY A 1 11.114 -3.379 -3.135 1.00 0.00 C ATOM 3 C GLY A 1 10.166 -3.597 -1.958 1.00 0.00 C ATOM 4 O GLY A 1 9.845 -4.738 -1.627 1.00 0.00 O ATOM 0 H2 GLY A 1 12.017 -1.953 -4.260 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.699 -3.871 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.063 -3.867 -2.915 1.00 0.00 H new ATOM 8 N VAL A 2 9.733 -2.535 -1.323 1.00 0.00 N ATOM 9 CA VAL A 2 8.803 -2.643 -0.225 1.00 0.00 C ATOM 10 C VAL A 2 7.405 -2.426 -0.766 1.00 0.00 C ATOM 11 O VAL A 2 7.093 -1.352 -1.281 1.00 0.00 O ATOM 12 CB VAL A 2 9.104 -1.607 0.898 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.136 -1.763 2.063 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.543 -1.732 1.383 1.00 0.00 C ATOM 0 H VAL A 2 10.012 -1.580 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 2 8.899 -3.633 0.220 1.00 0.00 H new ATOM 0 HB VAL A 2 8.969 -0.612 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.370 -1.027 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.116 -1.609 1.712 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.228 -2.766 2.481 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.728 -0.998 2.167 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.708 -2.734 1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.224 -1.554 0.551 1.00 0.00 H new HETATM 24 N ABA A 3 6.591 -3.437 -0.690 1.00 0.00 N HETATM 25 CA ABA A 3 5.251 -3.369 -1.199 1.00 0.00 C HETATM 26 C ABA A 3 4.324 -2.858 -0.110 1.00 0.00 C HETATM 27 O ABA A 3 3.915 -3.606 0.783 1.00 0.00 O HETATM 28 CB ABA A 3 4.802 -4.746 -1.704 1.00 0.00 C HETATM 29 CG ABA A 3 3.426 -4.754 -2.329 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.411 -4.078 -3.184 1.00 0.00 H new HETATM 0 HG2 ABA A 3 2.691 -4.426 -1.594 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.183 -5.764 -2.660 1.00 0.00 H new HETATM 0 HB3 ABA A 3 4.815 -5.449 -0.871 1.00 0.00 H new HETATM 0 HB2 ABA A 3 5.524 -5.106 -2.437 1.00 0.00 H new HETATM 0 HA ABA A 3 5.216 -2.678 -2.042 1.00 0.00 H new ATOM 37 N ARG A 4 4.033 -1.594 -0.157 1.00 0.00 N ATOM 38 CA ARG A 4 3.171 -0.978 0.809 1.00 0.00 C ATOM 39 C ARG A 4 1.738 -1.105 0.345 1.00 0.00 C ATOM 40 O ARG A 4 1.354 -0.528 -0.673 1.00 0.00 O ATOM 41 CB ARG A 4 3.563 0.492 1.036 1.00 0.00 C ATOM 42 CG ARG A 4 2.749 1.176 2.125 1.00 0.00 C ATOM 43 CD ARG A 4 3.329 2.525 2.520 1.00 0.00 C ATOM 44 NE ARG A 4 3.209 3.553 1.474 1.00 0.00 N ATOM 45 CZ ARG A 4 4.087 4.550 1.286 1.00 0.00 C ATOM 46 NH1 ARG A 4 5.237 4.560 1.953 1.00 0.00 N ATOM 47 NH2 ARG A 4 3.810 5.521 0.426 1.00 0.00 N ATOM 0 H ARG A 4 4.388 -0.956 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 4 3.277 -1.486 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.620 0.542 1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.440 1.041 0.102 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.724 1.311 1.778 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.706 0.531 3.002 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.826 2.876 3.421 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.382 2.398 2.772 1.00 0.00 H new ATOM 0 HE ARG A 4 2.404 3.504 0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.453 3.809 2.609 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.903 5.319 1.809 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.931 5.509 -0.091 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.476 6.280 0.282 1.00 0.00 H new ATOM 61 N CYS A 5 0.975 -1.885 1.053 1.00 0.00 N ATOM 62 CA CYS A 5 -0.399 -2.118 0.715 1.00 0.00 C ATOM 63 C CYS A 5 -1.304 -1.318 1.598 1.00 0.00 C ATOM 64 O CYS A 5 -1.331 -1.490 2.819 1.00 0.00 O ATOM 65 CB CYS A 5 -0.738 -3.594 0.783 1.00 0.00 C ATOM 66 SG CYS A 5 0.202 -4.617 -0.401 1.00 0.00 S ATOM 0 H CYS A 5 1.290 -2.381 1.887 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.552 -1.791 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.547 -3.956 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.804 -3.722 0.594 1.00 0.00 H new ATOM 71 N VAL A 6 -2.013 -0.432 0.987 1.00 0.00 N ATOM 72 CA VAL A 6 -2.928 0.426 1.672 1.00 0.00 C ATOM 73 C VAL A 6 -4.323 -0.011 1.303 1.00 0.00 C ATOM 74 O VAL A 6 -4.688 -0.010 0.130 1.00 0.00 O ATOM 75 CB VAL A 6 -2.750 1.890 1.239 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.541 2.835 2.133 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.286 2.286 1.156 1.00 0.00 C ATOM 0 H VAL A 6 -1.975 -0.278 -0.021 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.747 0.360 2.745 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.156 1.978 0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.392 3.862 1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.601 2.585 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.197 2.735 3.162 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.208 3.328 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.819 2.162 2.133 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.778 1.653 0.429 1.00 0.00 H new HETATM 87 N ABA A 7 -5.070 -0.387 2.276 1.00 0.00 N HETATM 88 CA ABA A 7 -6.407 -0.866 2.080 1.00 0.00 C HETATM 89 C ABA A 7 -7.413 0.248 2.333 1.00 0.00 C HETATM 90 O ABA A 7 -7.748 0.581 3.475 1.00 0.00 O HETATM 91 CB ABA A 7 -6.680 -2.127 2.928 1.00 0.00 C HETATM 92 CG ABA A 7 -6.347 -2.004 4.409 1.00 0.00 C HETATM 0 HG3 ABA A 7 -6.940 -1.202 4.850 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -5.287 -1.778 4.526 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -6.575 -2.943 4.913 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -6.106 -2.955 2.512 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.734 -2.388 2.831 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.523 -1.170 1.040 1.00 0.00 H new ATOM 100 N ARG A 8 -7.850 0.856 1.274 1.00 0.00 N ATOM 101 CA ARG A 8 -8.782 1.942 1.361 1.00 0.00 C ATOM 102 C ARG A 8 -10.130 1.509 0.808 1.00 0.00 C ATOM 103 O ARG A 8 -10.314 1.441 -0.408 1.00 0.00 O ATOM 104 CB ARG A 8 -8.248 3.178 0.606 1.00 0.00 C ATOM 105 CG ARG A 8 -9.137 4.421 0.712 1.00 0.00 C ATOM 106 CD ARG A 8 -9.265 4.904 2.153 1.00 0.00 C ATOM 107 NE ARG A 8 -10.152 6.069 2.271 1.00 0.00 N ATOM 108 CZ ARG A 8 -10.562 6.613 3.428 1.00 0.00 C ATOM 109 NH1 ARG A 8 -10.170 6.098 4.586 1.00 0.00 N ATOM 110 NH2 ARG A 8 -11.365 7.664 3.415 1.00 0.00 N ATOM 0 H ARG A 8 -7.572 0.615 0.323 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.907 2.219 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.257 3.422 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.128 2.921 -0.447 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -8.721 5.219 0.097 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -10.127 4.195 0.315 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.648 4.094 2.773 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.278 5.161 2.537 1.00 0.00 H new ATOM 0 HE ARG A 8 -10.482 6.498 1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.554 5.285 4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.484 6.515 5.462 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.672 8.060 2.527 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -11.677 8.078 4.293 1.00 0.00 H new ATOM 124 N ARG A 9 -11.033 1.158 1.711 1.00 0.00 N ATOM 125 CA ARG A 9 -12.411 0.777 1.387 1.00 0.00 C ATOM 126 C ARG A 9 -12.440 -0.378 0.370 1.00 0.00 C ATOM 127 O ARG A 9 -13.079 -0.305 -0.696 1.00 0.00 O ATOM 128 CB ARG A 9 -13.194 2.007 0.887 1.00 0.00 C ATOM 129 CG ARG A 9 -14.680 1.782 0.706 1.00 0.00 C ATOM 130 CD ARG A 9 -15.337 3.000 0.117 1.00 0.00 C ATOM 131 NE ARG A 9 -16.737 2.756 -0.189 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.368 3.173 -1.287 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.693 3.776 -2.274 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.669 2.958 -1.419 1.00 0.00 N ATOM 0 H ARG A 9 -10.831 1.127 2.710 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.900 0.413 2.291 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.048 2.825 1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.771 2.328 -0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.846 0.923 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -15.136 1.546 1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.256 3.832 0.816 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.811 3.295 -0.791 1.00 0.00 H new ATOM 0 HE ARG A 9 -17.280 2.223 0.491 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.687 3.920 -2.190 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.185 4.091 -3.110 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -19.183 2.475 -0.682 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.156 3.275 -2.257 1.00 0.00 H new ATOM 148 N GLY A 10 -11.714 -1.422 0.678 1.00 0.00 N ATOM 149 CA GLY A 10 -11.665 -2.556 -0.176 1.00 0.00 C ATOM 150 C GLY A 10 -10.565 -2.480 -1.210 1.00 0.00 C ATOM 151 O GLY A 10 -10.138 -3.503 -1.741 1.00 0.00 O ATOM 0 H GLY A 10 -11.148 -1.500 1.523 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.524 -3.452 0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.624 -2.662 -0.683 1.00 0.00 H new ATOM 155 N VAL A 11 -10.103 -1.281 -1.507 1.00 0.00 N ATOM 156 CA VAL A 11 -9.060 -1.097 -2.488 1.00 0.00 C ATOM 157 C VAL A 11 -7.713 -1.327 -1.837 1.00 0.00 C ATOM 158 O VAL A 11 -7.229 -0.481 -1.084 1.00 0.00 O ATOM 159 CB VAL A 11 -9.109 0.328 -3.120 1.00 0.00 C ATOM 160 CG1 VAL A 11 -7.988 0.525 -4.139 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.466 0.585 -3.765 1.00 0.00 C ATOM 0 H VAL A 11 -10.438 -0.418 -1.079 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.215 -1.819 -3.290 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.962 1.050 -2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.051 1.528 -4.560 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.023 0.398 -3.648 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.088 -0.211 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.479 1.584 -4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.643 -0.153 -4.547 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.248 0.508 -3.010 1.00 0.00 H new HETATM 171 N ABA A 12 -7.135 -2.477 -2.092 1.00 0.00 N HETATM 172 CA ABA A 12 -5.835 -2.810 -1.569 1.00 0.00 C HETATM 173 C ABA A 12 -4.777 -2.354 -2.561 1.00 0.00 C HETATM 174 O ABA A 12 -4.290 -3.131 -3.402 1.00 0.00 O HETATM 175 CB ABA A 12 -5.723 -4.316 -1.291 1.00 0.00 C HETATM 176 CG ABA A 12 -4.425 -4.726 -0.611 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.340 -4.215 0.348 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.581 -4.453 -1.244 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.424 -5.804 -0.450 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -5.814 -4.857 -2.233 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.561 -4.623 -0.665 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.683 -2.298 -0.619 1.00 0.00 H new ATOM 184 N ARG A 13 -4.456 -1.096 -2.478 1.00 0.00 N ATOM 185 CA ARG A 13 -3.486 -0.490 -3.337 1.00 0.00 C ATOM 186 C ARG A 13 -2.095 -0.779 -2.822 1.00 0.00 C ATOM 187 O ARG A 13 -1.675 -0.253 -1.789 1.00 0.00 O ATOM 188 CB ARG A 13 -3.738 1.017 -3.449 1.00 0.00 C ATOM 189 CG ARG A 13 -2.686 1.783 -4.244 1.00 0.00 C ATOM 190 CD ARG A 13 -3.121 3.220 -4.483 1.00 0.00 C ATOM 191 NE ARG A 13 -4.305 3.285 -5.353 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.460 3.908 -5.060 1.00 0.00 C ATOM 193 NH1 ARG A 13 -5.634 4.492 -3.873 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.447 3.920 -5.953 1.00 0.00 N ATOM 0 H ARG A 13 -4.868 -0.454 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.576 -0.915 -4.337 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.711 1.175 -3.914 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.792 1.438 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.738 1.771 -3.705 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.516 1.287 -5.200 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.342 3.698 -3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.303 3.779 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.245 2.817 -6.257 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.887 4.468 -3.179 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.514 4.962 -3.660 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.325 3.458 -6.854 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.325 4.391 -5.736 1.00 0.00 H new ATOM 208 N CYS A 14 -1.421 -1.651 -3.501 1.00 0.00 N ATOM 209 CA CYS A 14 -0.074 -1.998 -3.162 1.00 0.00 C ATOM 210 C CYS A 14 0.886 -1.267 -4.067 1.00 0.00 C ATOM 211 O CYS A 14 0.825 -1.391 -5.301 1.00 0.00 O ATOM 212 CB CYS A 14 0.144 -3.503 -3.248 1.00 0.00 C ATOM 213 SG CYS A 14 -0.892 -4.492 -2.108 1.00 0.00 S ATOM 0 H CYS A 14 -1.790 -2.147 -4.312 1.00 0.00 H new ATOM 0 HA CYS A 14 0.112 -1.697 -2.131 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.053 -3.827 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.193 -3.717 -3.042 1.00 0.00 H new ATOM 218 N VAL A 15 1.722 -0.473 -3.468 1.00 0.00 N ATOM 219 CA VAL A 15 2.720 0.281 -4.182 1.00 0.00 C ATOM 220 C VAL A 15 4.072 -0.264 -3.786 1.00 0.00 C ATOM 221 O VAL A 15 4.363 -0.411 -2.599 1.00 0.00 O ATOM 222 CB VAL A 15 2.683 1.788 -3.817 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.607 2.602 -4.720 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.263 2.343 -3.827 1.00 0.00 C ATOM 0 H VAL A 15 1.734 -0.326 -2.459 1.00 0.00 H new ATOM 0 HA VAL A 15 2.528 0.187 -5.251 1.00 0.00 H new ATOM 0 HB VAL A 15 3.054 1.879 -2.796 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.558 3.654 -4.438 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.631 2.244 -4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.293 2.490 -5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.284 3.401 -3.566 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.832 2.223 -4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.656 1.802 -3.101 1.00 0.00 H new HETATM 234 N ABA A 16 4.868 -0.584 -4.743 1.00 0.00 N HETATM 235 CA ABA A 16 6.179 -1.091 -4.486 1.00 0.00 C HETATM 236 C ABA A 16 7.188 0.045 -4.505 1.00 0.00 C HETATM 237 O ABA A 16 7.432 0.668 -5.540 1.00 0.00 O HETATM 238 CB ABA A 16 6.549 -2.231 -5.465 1.00 0.00 C HETATM 239 CG ABA A 16 6.414 -1.884 -6.941 1.00 0.00 C HETATM 0 HG3 ABA A 16 7.068 -1.045 -7.179 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.381 -1.611 -7.158 1.00 0.00 H new HETATM 0 HG1 ABA A 16 6.696 -2.747 -7.545 1.00 0.00 H new HETATM 0 HB3 ABA A 16 5.916 -3.092 -5.251 1.00 0.00 H new HETATM 0 HB2 ABA A 16 7.578 -2.535 -5.272 1.00 0.00 H new HETATM 0 HA ABA A 16 6.196 -1.533 -3.490 1.00 0.00 H new ATOM 247 N ARG A 17 7.728 0.347 -3.362 1.00 0.00 N ATOM 248 CA ARG A 17 8.693 1.405 -3.235 1.00 0.00 C ATOM 249 C ARG A 17 9.982 0.820 -2.682 1.00 0.00 C ATOM 250 O ARG A 17 10.021 0.388 -1.524 1.00 0.00 O ATOM 251 CB ARG A 17 8.155 2.504 -2.307 1.00 0.00 C ATOM 252 CG ARG A 17 9.013 3.760 -2.262 1.00 0.00 C ATOM 253 CD ARG A 17 9.065 4.443 -3.623 1.00 0.00 C ATOM 254 NE ARG A 17 7.733 4.874 -4.072 1.00 0.00 N ATOM 255 CZ ARG A 17 7.311 4.900 -5.347 1.00 0.00 C ATOM 256 NH1 ARG A 17 8.107 4.500 -6.337 1.00 0.00 N ATOM 257 NH2 ARG A 17 6.090 5.330 -5.623 1.00 0.00 N ATOM 0 H ARG A 17 7.513 -0.133 -2.488 1.00 0.00 H new ATOM 0 HA ARG A 17 8.885 1.854 -4.210 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.150 2.776 -2.629 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.068 2.101 -1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.611 4.451 -1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.023 3.502 -1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.727 5.307 -3.570 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.491 3.759 -4.356 1.00 0.00 H new ATOM 0 HE ARG A 17 7.074 5.179 -3.355 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.050 4.169 -6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.774 4.525 -7.301 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.476 5.639 -4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.763 5.352 -6.589 1.00 0.00 H new ATOM 271 N ARG A 18 11.013 0.759 -3.527 1.00 0.00 N ATOM 272 CA ARG A 18 12.326 0.186 -3.168 1.00 0.00 C ATOM 273 C ARG A 18 12.144 -1.265 -2.701 1.00 0.00 C ATOM 274 O ARG A 18 12.644 -1.682 -1.665 1.00 0.00 O ATOM 275 CB ARG A 18 13.061 1.055 -2.100 1.00 0.00 C ATOM 276 CG ARG A 18 14.472 0.579 -1.737 1.00 0.00 C ATOM 277 CD ARG A 18 15.060 1.376 -0.596 1.00 0.00 C ATOM 278 NE ARG A 18 16.318 0.788 -0.121 1.00 0.00 N ATOM 279 CZ ARG A 18 16.838 0.974 1.096 1.00 0.00 C ATOM 280 NH1 ARG A 18 16.272 1.835 1.943 1.00 0.00 N ATOM 281 NH2 ARG A 18 17.938 0.316 1.453 1.00 0.00 N ATOM 0 H ARG A 18 10.968 1.105 -4.485 1.00 0.00 H new ATOM 0 HA ARG A 18 12.963 0.187 -4.053 1.00 0.00 H new ATOM 0 HB2 ARG A 18 13.123 2.079 -2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.457 1.077 -1.193 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.440 -0.476 -1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.119 0.663 -2.610 1.00 0.00 H new ATOM 0 HD2 ARG A 18 15.236 2.402 -0.920 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.345 1.420 0.225 1.00 0.00 H new ATOM 0 HE ARG A 18 16.834 0.193 -0.768 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.440 2.354 1.663 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.671 1.975 2.871 1.00 0.00 H new ATOM 0 HH21 ARG A 18 18.382 -0.328 0.799 1.00 0.00 H new ATOM 0 HH22 ARG A 18 18.337 0.456 2.381 1.00 0.00 H new TER 295 ARG A 18