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= -0.0752 (180deg=-0.0752) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.309 -1.297 -3.621 1.00 0.00 N ATOM 2 CA GLY A 1 11.279 -2.707 -3.419 1.00 0.00 C ATOM 3 C GLY A 1 10.370 -3.144 -2.285 1.00 0.00 C ATOM 4 O GLY A 1 10.092 -4.336 -2.126 1.00 0.00 O ATOM 0 H2 GLY A 1 11.949 -1.073 -4.409 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.953 -3.190 -4.340 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.291 -3.057 -3.217 1.00 0.00 H new ATOM 8 N VAL A 2 9.898 -2.201 -1.515 1.00 0.00 N ATOM 9 CA VAL A 2 9.028 -2.483 -0.413 1.00 0.00 C ATOM 10 C VAL A 2 7.598 -2.402 -0.898 1.00 0.00 C ATOM 11 O VAL A 2 7.119 -1.327 -1.276 1.00 0.00 O ATOM 12 CB VAL A 2 9.244 -1.491 0.766 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.341 -1.832 1.950 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.704 -1.476 1.199 1.00 0.00 C ATOM 0 H VAL A 2 10.109 -1.211 -1.638 1.00 0.00 H new ATOM 0 HA VAL A 2 9.252 -3.482 -0.039 1.00 0.00 H new ATOM 0 HB VAL A 2 8.976 -0.495 0.413 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.516 -1.121 2.757 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.298 -1.779 1.639 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.565 -2.840 2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.832 -0.776 2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.998 -2.475 1.522 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.329 -1.167 0.361 1.00 0.00 H new HETATM 24 N ABA A 3 6.953 -3.533 -0.960 1.00 0.00 N HETATM 25 CA ABA A 3 5.580 -3.590 -1.355 1.00 0.00 C HETATM 26 C ABA A 3 4.724 -3.446 -0.112 1.00 0.00 C HETATM 27 O ABA A 3 4.726 -4.320 0.764 1.00 0.00 O HETATM 28 CB ABA A 3 5.272 -4.907 -2.080 1.00 0.00 C HETATM 29 CG ABA A 3 3.848 -5.008 -2.599 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.660 -4.200 -3.306 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.150 -4.929 -1.765 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.710 -5.967 -3.098 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.459 -5.737 -1.399 1.00 0.00 H new HETATM 0 HB2 ABA A 3 5.962 -5.019 -2.917 1.00 0.00 H new HETATM 0 HA ABA A 3 5.362 -2.781 -2.052 1.00 0.00 H new ATOM 37 N ARG A 4 4.056 -2.342 0.000 1.00 0.00 N ATOM 38 CA ARG A 4 3.201 -2.106 1.124 1.00 0.00 C ATOM 39 C ARG A 4 1.775 -2.005 0.640 1.00 0.00 C ATOM 40 O ARG A 4 1.471 -1.216 -0.254 1.00 0.00 O ATOM 41 CB ARG A 4 3.621 -0.840 1.887 1.00 0.00 C ATOM 42 CG ARG A 4 2.851 -0.611 3.192 1.00 0.00 C ATOM 43 CD ARG A 4 3.023 -1.788 4.159 1.00 0.00 C ATOM 44 NE ARG A 4 4.436 -2.021 4.506 1.00 0.00 N ATOM 45 CZ ARG A 4 5.084 -3.204 4.430 1.00 0.00 C ATOM 46 NH1 ARG A 4 4.477 -4.290 3.952 1.00 0.00 N ATOM 47 NH2 ARG A 4 6.352 -3.283 4.821 1.00 0.00 N ATOM 0 H ARG A 4 4.086 -1.582 -0.679 1.00 0.00 H new ATOM 0 HA ARG A 4 3.286 -2.938 1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.686 -0.901 2.112 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.481 0.025 1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.202 0.306 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.793 -0.471 2.972 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.454 -1.595 5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.608 -2.690 3.709 1.00 0.00 H new ATOM 0 HE ARG A 4 4.973 -1.217 4.833 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.509 -4.236 3.637 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.981 -5.175 3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.829 -2.454 5.175 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.848 -4.173 4.767 1.00 0.00 H new ATOM 61 N CYS A 5 0.927 -2.827 1.180 1.00 0.00 N ATOM 62 CA CYS A 5 -0.454 -2.834 0.793 1.00 0.00 C ATOM 63 C CYS A 5 -1.299 -2.077 1.790 1.00 0.00 C ATOM 64 O CYS A 5 -1.402 -2.453 2.958 1.00 0.00 O ATOM 65 CB CYS A 5 -0.958 -4.257 0.608 1.00 0.00 C ATOM 66 SG CYS A 5 0.054 -5.261 -0.553 1.00 0.00 S ATOM 0 H CYS A 5 1.170 -3.509 1.898 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.540 -2.324 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.980 -4.753 1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.985 -4.224 0.244 1.00 0.00 H new ATOM 71 N VAL A 6 -1.859 -0.999 1.324 1.00 0.00 N ATOM 72 CA VAL A 6 -2.722 -0.141 2.104 1.00 0.00 C ATOM 73 C VAL A 6 -4.117 -0.286 1.541 1.00 0.00 C ATOM 74 O VAL A 6 -4.307 -0.191 0.342 1.00 0.00 O ATOM 75 CB VAL A 6 -2.299 1.347 1.979 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.127 2.246 2.887 1.00 0.00 C ATOM 77 CG2 VAL A 6 -0.807 1.535 2.231 1.00 0.00 C ATOM 0 H VAL A 6 -1.728 -0.678 0.365 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.665 -0.426 3.155 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.497 1.646 0.950 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.801 3.280 2.771 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.180 2.165 2.617 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.994 1.938 3.924 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.552 2.590 2.134 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.562 1.193 3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.239 0.956 1.503 1.00 0.00 H new HETATM 87 N ABA A 7 -5.067 -0.516 2.369 1.00 0.00 N HETATM 88 CA ABA A 7 -6.415 -0.720 1.907 1.00 0.00 C HETATM 89 C ABA A 7 -7.222 0.545 2.062 1.00 0.00 C HETATM 90 O ABA A 7 -7.355 1.079 3.163 1.00 0.00 O HETATM 91 CB ABA A 7 -7.079 -1.880 2.641 1.00 0.00 C HETATM 92 CG ABA A 7 -6.406 -3.214 2.414 1.00 0.00 C HETATM 0 HG3 ABA A 7 -5.373 -3.164 2.758 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -6.423 -3.454 1.351 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -6.936 -3.988 2.969 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -8.119 -1.950 2.323 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.086 -1.665 3.710 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.375 -0.977 0.848 1.00 0.00 H new ATOM 100 N ARG A 8 -7.723 1.038 0.967 1.00 0.00 N ATOM 101 CA ARG A 8 -8.527 2.233 0.962 1.00 0.00 C ATOM 102 C ARG A 8 -9.840 1.966 0.274 1.00 0.00 C ATOM 103 O ARG A 8 -9.883 1.710 -0.925 1.00 0.00 O ATOM 104 CB ARG A 8 -7.769 3.404 0.319 1.00 0.00 C ATOM 105 CG ARG A 8 -6.605 3.909 1.164 1.00 0.00 C ATOM 106 CD ARG A 8 -7.109 4.612 2.420 1.00 0.00 C ATOM 107 NE ARG A 8 -6.035 4.928 3.368 1.00 0.00 N ATOM 108 CZ ARG A 8 -5.672 6.161 3.753 1.00 0.00 C ATOM 109 NH1 ARG A 8 -6.137 7.236 3.122 1.00 0.00 N ATOM 110 NH2 ARG A 8 -4.816 6.309 4.749 1.00 0.00 N ATOM 0 H ARG A 8 -7.587 0.623 0.045 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.739 2.522 1.991 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.393 3.092 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.464 4.225 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.963 3.073 1.443 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.996 4.597 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.618 5.533 2.135 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.847 3.979 2.913 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.520 4.144 3.769 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.777 7.128 2.335 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.853 8.168 3.425 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.435 5.489 5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.536 7.244 5.046 1.00 0.00 H new ATOM 124 N ARG A 9 -10.890 1.962 1.070 1.00 0.00 N ATOM 125 CA ARG A 9 -12.265 1.717 0.644 1.00 0.00 C ATOM 126 C ARG A 9 -12.367 0.340 -0.023 1.00 0.00 C ATOM 127 O ARG A 9 -12.946 0.175 -1.099 1.00 0.00 O ATOM 128 CB ARG A 9 -12.793 2.848 -0.279 1.00 0.00 C ATOM 129 CG ARG A 9 -14.309 2.829 -0.478 1.00 0.00 C ATOM 130 CD ARG A 9 -15.013 3.043 0.847 1.00 0.00 C ATOM 131 NE ARG A 9 -16.466 2.963 0.757 1.00 0.00 N ATOM 132 CZ ARG A 9 -17.276 3.034 1.824 1.00 0.00 C ATOM 133 NH1 ARG A 9 -16.757 3.222 3.033 1.00 0.00 N ATOM 134 NH2 ARG A 9 -18.590 2.927 1.687 1.00 0.00 N ATOM 0 H ARG A 9 -10.812 2.136 2.072 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.905 1.719 1.526 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.504 3.811 0.141 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.308 2.766 -1.252 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.600 3.608 -1.183 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.614 1.876 -0.911 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.660 2.298 1.560 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.735 4.020 1.243 1.00 0.00 H new ATOM 0 HE ARG A 9 -16.888 2.847 -0.164 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.747 3.312 3.146 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -17.368 3.277 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -18.997 2.789 0.762 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -19.194 2.983 2.507 1.00 0.00 H new ATOM 148 N GLY A 10 -11.731 -0.624 0.598 1.00 0.00 N ATOM 149 CA GLY A 10 -11.738 -1.958 0.113 1.00 0.00 C ATOM 150 C GLY A 10 -10.717 -2.202 -0.985 1.00 0.00 C ATOM 151 O GLY A 10 -10.416 -3.356 -1.318 1.00 0.00 O ATOM 0 H GLY A 10 -11.196 -0.491 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.541 -2.639 0.941 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.732 -2.195 -0.266 1.00 0.00 H new ATOM 155 N VAL A 11 -10.170 -1.138 -1.542 1.00 0.00 N ATOM 156 CA VAL A 11 -9.200 -1.254 -2.597 1.00 0.00 C ATOM 157 C VAL A 11 -7.838 -1.441 -1.977 1.00 0.00 C ATOM 158 O VAL A 11 -7.319 -0.539 -1.301 1.00 0.00 O ATOM 159 CB VAL A 11 -9.174 0.002 -3.508 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.243 -0.202 -4.700 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.570 0.368 -3.977 1.00 0.00 C ATOM 0 H VAL A 11 -10.388 -0.179 -1.273 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.473 -2.107 -3.218 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.788 0.831 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.245 0.694 -5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.231 -0.394 -4.343 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.587 -1.052 -5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.520 1.252 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -10.993 -0.462 -4.542 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.201 0.578 -3.113 1.00 0.00 H new HETATM 171 N ABA A 12 -7.284 -2.606 -2.152 1.00 0.00 N HETATM 172 CA ABA A 12 -5.985 -2.895 -1.639 1.00 0.00 C HETATM 173 C ABA A 12 -4.959 -2.306 -2.581 1.00 0.00 C HETATM 174 O ABA A 12 -4.861 -2.712 -3.732 1.00 0.00 O HETATM 175 CB ABA A 12 -5.784 -4.407 -1.493 1.00 0.00 C HETATM 176 CG ABA A 12 -4.450 -4.794 -0.881 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.367 -4.360 0.116 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.640 -4.420 -1.508 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.383 -5.880 -0.811 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -5.870 -4.872 -2.475 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.587 -4.812 -0.877 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.872 -2.454 -0.648 1.00 0.00 H new ATOM 184 N ARG A 13 -4.271 -1.320 -2.123 1.00 0.00 N ATOM 185 CA ARG A 13 -3.242 -0.682 -2.887 1.00 0.00 C ATOM 186 C ARG A 13 -1.915 -1.237 -2.476 1.00 0.00 C ATOM 187 O ARG A 13 -1.433 -0.935 -1.394 1.00 0.00 O ATOM 188 CB ARG A 13 -3.239 0.831 -2.617 1.00 0.00 C ATOM 189 CG ARG A 13 -4.487 1.564 -3.055 1.00 0.00 C ATOM 190 CD ARG A 13 -4.634 1.511 -4.555 1.00 0.00 C ATOM 191 NE ARG A 13 -5.769 2.284 -5.021 1.00 0.00 N ATOM 192 CZ ARG A 13 -5.957 2.666 -6.275 1.00 0.00 C ATOM 193 NH1 ARG A 13 -5.049 2.384 -7.207 1.00 0.00 N ATOM 194 NH2 ARG A 13 -7.041 3.353 -6.593 1.00 0.00 N ATOM 0 H ARG A 13 -4.405 -0.923 -1.193 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.425 -0.863 -3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.097 0.993 -1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.381 1.273 -3.123 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.362 1.118 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.441 2.602 -2.725 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.724 1.888 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.748 0.474 -4.871 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.473 2.553 -4.334 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.203 1.871 -6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.199 2.681 -8.171 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.726 3.586 -5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.192 3.650 -7.557 1.00 0.00 H new ATOM 208 N CYS A 14 -1.341 -2.060 -3.288 1.00 0.00 N ATOM 209 CA CYS A 14 -0.023 -2.525 -3.013 1.00 0.00 C ATOM 210 C CYS A 14 0.933 -1.680 -3.767 1.00 0.00 C ATOM 211 O CYS A 14 1.002 -1.726 -4.997 1.00 0.00 O ATOM 212 CB CYS A 14 0.157 -3.990 -3.334 1.00 0.00 C ATOM 213 SG CYS A 14 -0.905 -5.109 -2.344 1.00 0.00 S ATOM 0 H CYS A 14 -1.761 -2.423 -4.144 1.00 0.00 H new ATOM 0 HA CYS A 14 0.166 -2.439 -1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.054 -4.148 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.201 -4.261 -3.173 1.00 0.00 H new ATOM 218 N VAL A 15 1.621 -0.880 -3.045 1.00 0.00 N ATOM 219 CA VAL A 15 2.529 0.061 -3.606 1.00 0.00 C ATOM 220 C VAL A 15 3.921 -0.462 -3.440 1.00 0.00 C ATOM 221 O VAL A 15 4.346 -0.780 -2.331 1.00 0.00 O ATOM 222 CB VAL A 15 2.435 1.434 -2.908 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.287 2.476 -3.624 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.993 1.906 -2.764 1.00 0.00 C ATOM 0 H VAL A 15 1.572 -0.855 -2.026 1.00 0.00 H new ATOM 0 HA VAL A 15 2.275 0.194 -4.658 1.00 0.00 H new ATOM 0 HB VAL A 15 2.832 1.308 -1.901 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.200 3.433 -3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.329 2.157 -3.623 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.941 2.585 -4.652 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.976 2.876 -2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.539 1.995 -3.751 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.432 1.185 -2.170 1.00 0.00 H new HETATM 234 N ABA A 16 4.597 -0.579 -4.525 1.00 0.00 N HETATM 235 CA ABA A 16 5.954 -1.035 -4.540 1.00 0.00 C HETATM 236 C ABA A 16 6.850 0.177 -4.535 1.00 0.00 C HETATM 237 O ABA A 16 7.023 0.847 -5.564 1.00 0.00 O HETATM 238 CB ABA A 16 6.225 -1.907 -5.773 1.00 0.00 C HETATM 239 CG ABA A 16 5.410 -3.181 -5.820 1.00 0.00 C HETATM 0 HG3 ABA A 16 4.348 -2.934 -5.830 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.633 -3.788 -4.943 1.00 0.00 H new HETATM 0 HG1 ABA A 16 5.660 -3.740 -6.722 1.00 0.00 H new HETATM 0 HB3 ABA A 16 7.284 -2.165 -5.797 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.019 -1.323 -6.670 1.00 0.00 H new HETATM 0 HA ABA A 16 6.150 -1.651 -3.662 1.00 0.00 H new ATOM 247 N ARG A 17 7.365 0.495 -3.396 1.00 0.00 N ATOM 248 CA ARG A 17 8.191 1.651 -3.247 1.00 0.00 C ATOM 249 C ARG A 17 9.544 1.210 -2.738 1.00 0.00 C ATOM 250 O ARG A 17 9.639 0.692 -1.631 1.00 0.00 O ATOM 251 CB ARG A 17 7.536 2.609 -2.256 1.00 0.00 C ATOM 252 CG ARG A 17 8.157 3.993 -2.200 1.00 0.00 C ATOM 253 CD ARG A 17 7.522 4.818 -1.095 1.00 0.00 C ATOM 254 NE ARG A 17 7.878 4.299 0.232 1.00 0.00 N ATOM 255 CZ ARG A 17 7.038 4.077 1.251 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.717 4.182 1.093 1.00 0.00 N ATOM 257 NH2 ARG A 17 7.527 3.721 2.428 1.00 0.00 N ATOM 0 H ARG A 17 7.226 -0.039 -2.538 1.00 0.00 H new ATOM 0 HA ARG A 17 8.312 2.163 -4.201 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.482 2.710 -2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.581 2.166 -1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.230 3.910 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.026 4.496 -3.158 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.846 5.855 -1.181 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.438 4.812 -1.211 1.00 0.00 H new ATOM 0 HE ARG A 17 8.863 4.087 0.393 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.331 4.435 0.184 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.094 4.009 1.882 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.534 3.618 2.552 1.00 0.00 H new ATOM 0 HH22 ARG A 17 6.897 3.549 3.211 1.00 0.00 H new ATOM 271 N ARG A 18 10.568 1.349 -3.576 1.00 0.00 N ATOM 272 CA ARG A 18 11.955 0.987 -3.220 1.00 0.00 C ATOM 273 C ARG A 18 12.043 -0.522 -2.874 1.00 0.00 C ATOM 274 O ARG A 18 12.727 -0.964 -1.942 1.00 0.00 O ATOM 275 CB ARG A 18 12.463 1.903 -2.076 1.00 0.00 C ATOM 276 CG ARG A 18 13.884 1.651 -1.610 1.00 0.00 C ATOM 277 CD ARG A 18 14.223 2.529 -0.440 1.00 0.00 C ATOM 278 NE ARG A 18 15.458 2.112 0.204 1.00 0.00 N ATOM 279 CZ ARG A 18 16.032 2.729 1.229 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.564 3.908 1.662 1.00 0.00 N ATOM 281 NH2 ARG A 18 17.085 2.176 1.816 1.00 0.00 N ATOM 0 H ARG A 18 10.469 1.715 -4.523 1.00 0.00 H new ATOM 0 HA ARG A 18 12.613 1.150 -4.074 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.387 2.939 -2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.795 1.790 -1.222 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.000 0.604 -1.331 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.579 1.842 -2.428 1.00 0.00 H new ATOM 0 HD2 ARG A 18 14.318 3.562 -0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 18 13.408 2.502 0.283 1.00 0.00 H new ATOM 0 HE ARG A 18 15.920 1.279 -0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 18 14.761 4.338 1.203 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.011 4.376 2.451 1.00 0.00 H new ATOM 0 HH21 ARG A 18 17.447 1.284 1.479 1.00 0.00 H new ATOM 0 HH22 ARG A 18 17.533 2.643 2.605 1.00 0.00 H new TER 295 ARG A 18