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= -0.0641 (180deg=-0.0641) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.540 -1.507 -3.640 1.00 0.00 N ATOM 2 CA GLY A 1 11.335 -2.847 -3.211 1.00 0.00 C ATOM 3 C GLY A 1 10.406 -2.964 -2.014 1.00 0.00 C ATOM 4 O GLY A 1 10.017 -4.072 -1.635 1.00 0.00 O ATOM 0 H2 GLY A 1 12.182 -1.499 -4.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.924 -3.426 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.298 -3.291 -2.958 1.00 0.00 H new ATOM 8 N VAL A 2 10.044 -1.844 -1.425 1.00 0.00 N ATOM 9 CA VAL A 2 9.171 -1.838 -0.281 1.00 0.00 C ATOM 10 C VAL A 2 7.737 -1.838 -0.773 1.00 0.00 C ATOM 11 O VAL A 2 7.266 -0.848 -1.346 1.00 0.00 O ATOM 12 CB VAL A 2 9.419 -0.606 0.641 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.523 -0.657 1.875 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.886 -0.526 1.054 1.00 0.00 C ATOM 0 H VAL A 2 10.347 -0.918 -1.728 1.00 0.00 H new ATOM 0 HA VAL A 2 9.375 -2.727 0.316 1.00 0.00 H new ATOM 0 HB VAL A 2 9.169 0.291 0.074 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.716 0.214 2.501 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.478 -0.657 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.734 -1.565 2.441 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.036 0.341 1.697 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.161 -1.431 1.595 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.510 -0.431 0.165 1.00 0.00 H new HETATM 24 N ABA A 3 7.074 -2.951 -0.595 1.00 0.00 N HETATM 25 CA ABA A 3 5.716 -3.109 -1.037 1.00 0.00 C HETATM 26 C ABA A 3 4.787 -3.061 0.150 1.00 0.00 C HETATM 27 O ABA A 3 4.819 -3.941 1.025 1.00 0.00 O HETATM 28 CB ABA A 3 5.536 -4.418 -1.808 1.00 0.00 C HETATM 29 CG ABA A 3 4.135 -4.613 -2.366 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.900 -3.799 -3.052 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.415 -4.618 -1.548 1.00 0.00 H new HETATM 0 HG1 ABA A 3 4.085 -5.562 -2.899 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.774 -5.253 -1.149 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.252 -4.446 -2.630 1.00 0.00 H new HETATM 0 HA ABA A 3 5.473 -2.290 -1.714 1.00 0.00 H new ATOM 37 N ARG A 4 3.988 -2.042 0.192 1.00 0.00 N ATOM 38 CA ARG A 4 3.048 -1.849 1.255 1.00 0.00 C ATOM 39 C ARG A 4 1.634 -1.989 0.727 1.00 0.00 C ATOM 40 O ARG A 4 1.224 -1.248 -0.173 1.00 0.00 O ATOM 41 CB ARG A 4 3.259 -0.477 1.901 1.00 0.00 C ATOM 42 CG ARG A 4 2.274 -0.145 3.010 1.00 0.00 C ATOM 43 CD ARG A 4 2.614 1.175 3.673 1.00 0.00 C ATOM 44 NE ARG A 4 2.608 2.302 2.735 1.00 0.00 N ATOM 45 CZ ARG A 4 3.461 3.334 2.775 1.00 0.00 C ATOM 46 NH1 ARG A 4 4.447 3.364 3.678 1.00 0.00 N ATOM 47 NH2 ARG A 4 3.333 4.327 1.909 1.00 0.00 N ATOM 0 H ARG A 4 3.968 -1.311 -0.519 1.00 0.00 H new ATOM 0 HA ARG A 4 3.206 -2.612 2.017 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.270 -0.431 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.189 0.289 1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.265 -0.099 2.601 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.280 -0.941 3.755 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.898 1.370 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.597 1.100 4.137 1.00 0.00 H new ATOM 0 HE ARG A 4 1.903 2.300 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.553 2.598 4.343 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.093 4.153 3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.587 4.305 1.214 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.981 5.114 1.937 1.00 0.00 H new ATOM 61 N CYS A 5 0.919 -2.953 1.244 1.00 0.00 N ATOM 62 CA CYS A 5 -0.454 -3.161 0.870 1.00 0.00 C ATOM 63 C CYS A 5 -1.366 -2.558 1.907 1.00 0.00 C ATOM 64 O CYS A 5 -1.230 -2.826 3.109 1.00 0.00 O ATOM 65 CB CYS A 5 -0.761 -4.645 0.695 1.00 0.00 C ATOM 66 SG CYS A 5 0.195 -5.464 -0.628 1.00 0.00 S ATOM 0 H CYS A 5 1.272 -3.615 1.935 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.624 -2.669 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.566 -5.157 1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.824 -4.761 0.483 1.00 0.00 H new ATOM 71 N VAL A 6 -2.233 -1.706 1.464 1.00 0.00 N ATOM 72 CA VAL A 6 -3.199 -1.080 2.307 1.00 0.00 C ATOM 73 C VAL A 6 -4.542 -1.049 1.610 1.00 0.00 C ATOM 74 O VAL A 6 -4.635 -0.737 0.422 1.00 0.00 O ATOM 75 CB VAL A 6 -2.736 0.343 2.734 1.00 0.00 C ATOM 76 CG1 VAL A 6 -2.376 1.220 1.537 1.00 0.00 C ATOM 77 CG2 VAL A 6 -3.753 1.035 3.631 1.00 0.00 C ATOM 0 H VAL A 6 -2.290 -1.420 0.487 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.302 -1.664 3.222 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.827 0.200 3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.059 2.202 1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.564 0.756 0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.247 1.329 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.385 2.024 3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.700 1.133 3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.903 0.444 4.534 1.00 0.00 H new HETATM 87 N ABA A 7 -5.558 -1.411 2.326 1.00 0.00 N HETATM 88 CA ABA A 7 -6.890 -1.438 1.778 1.00 0.00 C HETATM 89 C ABA A 7 -7.564 -0.081 1.923 1.00 0.00 C HETATM 90 O ABA A 7 -8.153 0.251 2.958 1.00 0.00 O HETATM 91 CB ABA A 7 -7.721 -2.599 2.358 1.00 0.00 C HETATM 92 CG ABA A 7 -7.744 -2.673 3.869 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.168 -1.753 4.272 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -6.728 -2.798 4.243 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -8.353 -3.521 4.183 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.328 -3.538 1.969 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -8.746 -2.509 1.998 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.818 -1.635 0.708 1.00 0.00 H new ATOM 100 N ARG A 8 -7.467 0.691 0.881 1.00 0.00 N ATOM 101 CA ARG A 8 -7.966 2.034 0.864 1.00 0.00 C ATOM 102 C ARG A 8 -9.356 2.043 0.275 1.00 0.00 C ATOM 103 O ARG A 8 -9.530 1.806 -0.939 1.00 0.00 O ATOM 104 CB ARG A 8 -7.050 2.935 0.038 1.00 0.00 C ATOM 105 CG ARG A 8 -5.597 2.917 0.474 1.00 0.00 C ATOM 106 CD ARG A 8 -4.792 3.958 -0.275 1.00 0.00 C ATOM 107 NE ARG A 8 -5.287 5.310 0.009 1.00 0.00 N ATOM 108 CZ ARG A 8 -4.814 6.448 -0.514 1.00 0.00 C ATOM 109 NH1 ARG A 8 -3.800 6.429 -1.388 1.00 0.00 N ATOM 110 NH2 ARG A 8 -5.365 7.606 -0.167 1.00 0.00 N ATOM 0 H ARG A 8 -7.032 0.400 0.005 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.996 2.414 1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.107 2.631 -1.007 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.421 3.958 0.093 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.533 3.105 1.546 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.173 1.928 0.298 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.742 3.884 0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.847 3.764 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.063 5.390 0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.379 5.541 -1.662 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.448 7.302 -1.780 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.142 7.623 0.493 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.011 8.478 -0.561 1.00 0.00 H new ATOM 124 N ARG A 9 -10.336 2.260 1.142 1.00 0.00 N ATOM 125 CA ARG A 9 -11.751 2.330 0.783 1.00 0.00 C ATOM 126 C ARG A 9 -12.170 1.045 0.043 1.00 0.00 C ATOM 127 O ARG A 9 -12.759 1.077 -1.047 1.00 0.00 O ATOM 128 CB ARG A 9 -12.052 3.618 -0.037 1.00 0.00 C ATOM 129 CG ARG A 9 -13.537 3.915 -0.258 1.00 0.00 C ATOM 130 CD ARG A 9 -14.258 4.097 1.064 1.00 0.00 C ATOM 131 NE ARG A 9 -15.686 4.350 0.902 1.00 0.00 N ATOM 132 CZ ARG A 9 -16.627 3.957 1.771 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.294 3.253 2.849 1.00 0.00 N ATOM 134 NH2 ARG A 9 -17.898 4.252 1.547 1.00 0.00 N ATOM 0 H ARG A 9 -10.168 2.396 2.139 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.351 2.395 1.691 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.599 4.469 0.473 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.566 3.533 -1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -13.645 4.816 -0.862 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.995 3.099 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.119 3.204 1.674 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.806 4.927 1.607 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.988 4.860 0.072 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.318 3.010 3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.015 2.957 3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.160 4.778 0.713 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -18.615 3.953 2.208 1.00 0.00 H new ATOM 148 N GLY A 10 -11.795 -0.078 0.624 1.00 0.00 N ATOM 149 CA GLY A 10 -12.117 -1.355 0.082 1.00 0.00 C ATOM 150 C GLY A 10 -11.140 -1.844 -0.976 1.00 0.00 C ATOM 151 O GLY A 10 -11.056 -3.051 -1.237 1.00 0.00 O ATOM 0 H GLY A 10 -11.256 -0.115 1.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.153 -2.083 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.116 -1.312 -0.353 1.00 0.00 H new ATOM 155 N VAL A 11 -10.391 -0.942 -1.577 1.00 0.00 N ATOM 156 CA VAL A 11 -9.478 -1.311 -2.643 1.00 0.00 C ATOM 157 C VAL A 11 -8.093 -1.561 -2.072 1.00 0.00 C ATOM 158 O VAL A 11 -7.497 -0.671 -1.465 1.00 0.00 O ATOM 159 CB VAL A 11 -9.399 -0.209 -3.736 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.461 -0.620 -4.867 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.785 0.114 -4.284 1.00 0.00 C ATOM 0 H VAL A 11 -10.395 0.052 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.858 -2.221 -3.107 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.995 0.690 -3.270 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.426 0.171 -5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.460 -0.786 -4.468 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.825 -1.539 -5.326 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.703 0.888 -5.047 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.221 -0.784 -4.723 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.423 0.469 -3.474 1.00 0.00 H new HETATM 171 N ABA A 12 -7.593 -2.757 -2.251 1.00 0.00 N HETATM 172 CA ABA A 12 -6.288 -3.106 -1.753 1.00 0.00 C HETATM 173 C ABA A 12 -5.233 -2.543 -2.680 1.00 0.00 C HETATM 174 O ABA A 12 -5.114 -2.959 -3.837 1.00 0.00 O HETATM 175 CB ABA A 12 -6.139 -4.624 -1.608 1.00 0.00 C HETATM 176 CG ABA A 12 -4.810 -5.050 -1.016 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.699 -4.616 -0.022 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.999 -4.704 -1.656 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.776 -6.137 -0.943 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.256 -5.087 -2.588 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.945 -5.001 -0.979 1.00 0.00 H new HETATM 0 HA ABA A 12 -6.159 -2.674 -0.761 1.00 0.00 H new ATOM 184 N ARG A 13 -4.513 -1.580 -2.195 1.00 0.00 N ATOM 185 CA ARG A 13 -3.490 -0.938 -2.957 1.00 0.00 C ATOM 186 C ARG A 13 -2.135 -1.348 -2.428 1.00 0.00 C ATOM 187 O ARG A 13 -1.820 -1.112 -1.261 1.00 0.00 O ATOM 188 CB ARG A 13 -3.646 0.584 -2.872 1.00 0.00 C ATOM 189 CG ARG A 13 -2.686 1.371 -3.763 1.00 0.00 C ATOM 190 CD ARG A 13 -2.901 1.043 -5.238 1.00 0.00 C ATOM 191 NE ARG A 13 -4.290 1.287 -5.642 1.00 0.00 N ATOM 192 CZ ARG A 13 -4.906 0.758 -6.707 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.243 -0.031 -7.554 1.00 0.00 N ATOM 194 NH2 ARG A 13 -6.185 1.033 -6.929 1.00 0.00 N ATOM 0 H ARG A 13 -4.621 -1.214 -1.249 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.577 -1.241 -4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.669 0.847 -3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.498 0.894 -1.838 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.830 2.439 -3.601 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.658 1.142 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.231 1.648 -5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.645 -0.000 -5.422 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.838 1.918 -5.057 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.257 -0.237 -7.394 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.722 -0.429 -8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.694 1.644 -6.290 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.660 0.633 -7.738 1.00 0.00 H new ATOM 208 N CYS A 14 -1.373 -2.000 -3.250 1.00 0.00 N ATOM 209 CA CYS A 14 -0.033 -2.367 -2.901 1.00 0.00 C ATOM 210 C CYS A 14 0.919 -1.508 -3.666 1.00 0.00 C ATOM 211 O CYS A 14 1.035 -1.628 -4.882 1.00 0.00 O ATOM 212 CB CYS A 14 0.252 -3.826 -3.190 1.00 0.00 C ATOM 213 SG CYS A 14 -0.835 -5.008 -2.314 1.00 0.00 S ATOM 0 H CYS A 14 -1.661 -2.294 -4.183 1.00 0.00 H new ATOM 0 HA CYS A 14 0.091 -2.218 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.158 -3.994 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.287 -4.039 -2.923 1.00 0.00 H new ATOM 218 N VAL A 15 1.574 -0.642 -2.971 1.00 0.00 N ATOM 219 CA VAL A 15 2.511 0.259 -3.589 1.00 0.00 C ATOM 220 C VAL A 15 3.889 -0.262 -3.323 1.00 0.00 C ATOM 221 O VAL A 15 4.241 -0.540 -2.170 1.00 0.00 O ATOM 222 CB VAL A 15 2.408 1.700 -3.030 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.317 2.664 -3.799 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.973 2.196 -3.016 1.00 0.00 C ATOM 0 H VAL A 15 1.482 -0.531 -1.961 1.00 0.00 H new ATOM 0 HA VAL A 15 2.287 0.307 -4.655 1.00 0.00 H new ATOM 0 HB VAL A 15 2.753 1.669 -1.997 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.221 3.666 -3.381 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.352 2.334 -3.714 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.026 2.679 -4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.942 3.210 -2.617 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.577 2.193 -4.032 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.368 1.541 -2.389 1.00 0.00 H new HETATM 234 N ABA A 16 4.639 -0.420 -4.357 1.00 0.00 N HETATM 235 CA ABA A 16 5.975 -0.924 -4.253 1.00 0.00 C HETATM 236 C ABA A 16 6.953 0.144 -4.688 1.00 0.00 C HETATM 237 O ABA A 16 6.955 0.571 -5.851 1.00 0.00 O HETATM 238 CB ABA A 16 6.143 -2.200 -5.082 1.00 0.00 C HETATM 239 CG ABA A 16 7.503 -2.849 -4.938 1.00 0.00 C HETATM 0 HG3 ABA A 16 7.669 -3.118 -3.895 1.00 0.00 H new HETATM 0 HG2 ABA A 16 8.275 -2.151 -5.260 1.00 0.00 H new HETATM 0 HG1 ABA A 16 7.545 -3.747 -5.555 1.00 0.00 H new HETATM 0 HB3 ABA A 16 5.973 -1.964 -6.133 1.00 0.00 H new HETATM 0 HB2 ABA A 16 5.376 -2.917 -4.788 1.00 0.00 H new HETATM 0 HA ABA A 16 6.178 -1.183 -3.214 1.00 0.00 H new ATOM 247 N ARG A 17 7.727 0.609 -3.753 1.00 0.00 N ATOM 248 CA ARG A 17 8.719 1.621 -4.003 1.00 0.00 C ATOM 249 C ARG A 17 10.007 1.226 -3.321 1.00 0.00 C ATOM 250 O ARG A 17 10.020 0.981 -2.115 1.00 0.00 O ATOM 251 CB ARG A 17 8.218 2.980 -3.516 1.00 0.00 C ATOM 252 CG ARG A 17 9.209 4.123 -3.673 1.00 0.00 C ATOM 253 CD ARG A 17 8.545 5.452 -3.362 1.00 0.00 C ATOM 254 NE ARG A 17 7.483 5.754 -4.336 1.00 0.00 N ATOM 255 CZ ARG A 17 6.337 6.403 -4.083 1.00 0.00 C ATOM 256 NH1 ARG A 17 6.069 6.861 -2.854 1.00 0.00 N ATOM 257 NH2 ARG A 17 5.462 6.587 -5.065 1.00 0.00 N ATOM 0 H ARG A 17 7.690 0.295 -2.783 1.00 0.00 H new ATOM 0 HA ARG A 17 8.905 1.707 -5.074 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.307 3.231 -4.060 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.948 2.895 -2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.058 3.970 -3.007 1.00 0.00 H new ATOM 0 HG3 ARG A 17 9.600 4.135 -4.690 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.124 5.426 -2.357 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.291 6.247 -3.374 1.00 0.00 H new ATOM 0 HE ARG A 17 7.633 5.440 -5.295 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.740 6.718 -2.099 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.194 7.353 -2.673 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.665 6.236 -6.001 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.587 7.079 -4.883 1.00 0.00 H new ATOM 271 N ARG A 18 11.064 1.115 -4.107 1.00 0.00 N ATOM 272 CA ARG A 18 12.400 0.727 -3.649 1.00 0.00 C ATOM 273 C ARG A 18 12.336 -0.669 -3.016 1.00 0.00 C ATOM 274 O ARG A 18 12.947 -0.962 -1.985 1.00 0.00 O ATOM 275 CB ARG A 18 12.992 1.791 -2.695 1.00 0.00 C ATOM 276 CG ARG A 18 14.485 1.632 -2.401 1.00 0.00 C ATOM 277 CD ARG A 18 15.310 1.709 -3.683 1.00 0.00 C ATOM 278 NE ARG A 18 15.082 2.966 -4.406 1.00 0.00 N ATOM 279 CZ ARG A 18 15.303 3.157 -5.712 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.771 2.170 -6.472 1.00 0.00 N ATOM 281 NH2 ARG A 18 15.053 4.342 -6.254 1.00 0.00 N ATOM 0 H ARG A 18 11.022 1.296 -5.110 1.00 0.00 H new ATOM 0 HA ARG A 18 13.079 0.676 -4.500 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.824 2.778 -3.126 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.445 1.758 -1.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.808 2.411 -1.710 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.662 0.676 -1.908 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.368 1.617 -3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 18 15.057 0.868 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 18 14.727 3.758 -3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.965 1.257 -6.060 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.936 2.326 -7.466 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.694 5.102 -5.676 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.220 4.493 -7.249 1.00 0.00 H new TER 295 ARG A 18