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=-0.00551 (180deg=-0.00551) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.678 -1.470 -3.728 1.00 0.00 N ATOM 2 CA GLY A 1 11.749 -2.789 -3.222 1.00 0.00 C ATOM 3 C GLY A 1 10.789 -3.074 -2.086 1.00 0.00 C ATOM 4 O GLY A 1 10.599 -4.228 -1.727 1.00 0.00 O ATOM 0 H2 GLY A 1 12.365 -1.357 -4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.550 -3.488 -4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.766 -2.980 -2.879 1.00 0.00 H new ATOM 8 N VAL A 2 10.191 -2.051 -1.508 1.00 0.00 N ATOM 9 CA VAL A 2 9.257 -2.260 -0.419 1.00 0.00 C ATOM 10 C VAL A 2 7.825 -2.187 -0.918 1.00 0.00 C ATOM 11 O VAL A 2 7.345 -1.120 -1.296 1.00 0.00 O ATOM 12 CB VAL A 2 9.466 -1.246 0.736 1.00 0.00 C ATOM 13 CG1 VAL A 2 8.466 -1.487 1.865 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.888 -1.337 1.265 1.00 0.00 C ATOM 0 H VAL A 2 10.333 -1.076 -1.771 1.00 0.00 H new ATOM 0 HA VAL A 2 9.451 -3.257 -0.024 1.00 0.00 H new ATOM 0 HB VAL A 2 9.298 -0.244 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.635 -0.762 2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.451 -1.376 1.482 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.597 -2.495 2.258 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.021 -0.620 2.075 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.074 -2.344 1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.590 -1.112 0.462 1.00 0.00 H new HETATM 24 N ABA A 3 7.172 -3.313 -0.948 1.00 0.00 N HETATM 25 CA ABA A 3 5.787 -3.389 -1.338 1.00 0.00 C HETATM 26 C ABA A 3 4.926 -3.359 -0.080 1.00 0.00 C HETATM 27 O ABA A 3 5.180 -4.104 0.881 1.00 0.00 O HETATM 28 CB ABA A 3 5.522 -4.661 -2.156 1.00 0.00 C HETATM 29 CG ABA A 3 4.106 -4.768 -2.689 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.897 -3.919 -3.339 1.00 0.00 H new HETATM 0 HG2 ABA A 3 3.403 -4.769 -1.856 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.999 -5.693 -3.255 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.732 -5.531 -1.534 1.00 0.00 H new HETATM 0 HB2 ABA A 3 6.218 -4.693 -2.994 1.00 0.00 H new HETATM 0 HA ABA A 3 5.535 -2.538 -1.971 1.00 0.00 H new ATOM 37 N ARG A 4 3.960 -2.482 -0.062 1.00 0.00 N ATOM 38 CA ARG A 4 3.090 -2.326 1.065 1.00 0.00 C ATOM 39 C ARG A 4 1.663 -2.220 0.580 1.00 0.00 C ATOM 40 O ARG A 4 1.349 -1.393 -0.274 1.00 0.00 O ATOM 41 CB ARG A 4 3.520 -1.088 1.855 1.00 0.00 C ATOM 42 CG ARG A 4 2.776 -0.854 3.158 1.00 0.00 C ATOM 43 CD ARG A 4 3.544 0.135 4.020 1.00 0.00 C ATOM 44 NE ARG A 4 4.894 -0.387 4.333 1.00 0.00 N ATOM 45 CZ ARG A 4 5.898 0.302 4.902 1.00 0.00 C ATOM 46 NH1 ARG A 4 5.736 1.581 5.250 1.00 0.00 N ATOM 47 NH2 ARG A 4 7.073 -0.294 5.123 1.00 0.00 N ATOM 0 H ARG A 4 3.755 -1.851 -0.837 1.00 0.00 H new ATOM 0 HA ARG A 4 3.153 -3.189 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.585 -1.170 2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.392 -0.211 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.776 -0.471 2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.653 -1.797 3.692 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.628 1.090 3.501 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.997 0.322 4.944 1.00 0.00 H new ATOM 0 HE ARG A 4 5.079 -1.361 4.094 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.843 2.045 5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.505 2.094 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.207 -1.270 4.860 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.836 0.227 5.555 1.00 0.00 H new ATOM 61 N CYS A 5 0.829 -3.076 1.083 1.00 0.00 N ATOM 62 CA CYS A 5 -0.559 -3.129 0.696 1.00 0.00 C ATOM 63 C CYS A 5 -1.438 -2.555 1.780 1.00 0.00 C ATOM 64 O CYS A 5 -1.405 -3.000 2.931 1.00 0.00 O ATOM 65 CB CYS A 5 -0.964 -4.564 0.372 1.00 0.00 C ATOM 66 SG CYS A 5 0.058 -5.357 -0.927 1.00 0.00 S ATOM 0 H CYS A 5 1.090 -3.770 1.784 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.692 -2.523 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.903 -5.161 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.007 -4.573 0.054 1.00 0.00 H new ATOM 71 N VAL A 6 -2.185 -1.541 1.419 1.00 0.00 N ATOM 72 CA VAL A 6 -3.097 -0.879 2.320 1.00 0.00 C ATOM 73 C VAL A 6 -4.455 -0.816 1.643 1.00 0.00 C ATOM 74 O VAL A 6 -4.543 -0.533 0.444 1.00 0.00 O ATOM 75 CB VAL A 6 -2.645 0.576 2.625 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.539 1.211 3.674 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.184 0.640 3.048 1.00 0.00 C ATOM 0 H VAL A 6 -2.177 -1.147 0.478 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.128 -1.435 3.257 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.740 1.145 1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.203 2.229 3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.567 1.232 3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.490 0.629 4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.909 1.675 3.252 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.039 0.042 3.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.556 0.249 2.248 1.00 0.00 H new HETATM 87 N ABA A 7 -5.492 -1.089 2.374 1.00 0.00 N HETATM 88 CA ABA A 7 -6.818 -1.016 1.827 1.00 0.00 C HETATM 89 C ABA A 7 -7.320 0.419 1.835 1.00 0.00 C HETATM 90 O ABA A 7 -7.398 1.070 2.878 1.00 0.00 O HETATM 91 CB ABA A 7 -7.789 -1.991 2.525 1.00 0.00 C HETATM 92 CG ABA A 7 -7.862 -1.853 4.031 1.00 0.00 C HETATM 0 HG3 ABA A 7 -8.192 -0.847 4.289 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -6.877 -2.033 4.461 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -8.570 -2.580 4.429 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -7.492 -3.011 2.283 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -8.787 -1.843 2.113 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.773 -1.340 0.787 1.00 0.00 H new ATOM 100 N ARG A 8 -7.569 0.923 0.665 1.00 0.00 N ATOM 101 CA ARG A 8 -8.073 2.251 0.480 1.00 0.00 C ATOM 102 C ARG A 8 -9.446 2.125 -0.131 1.00 0.00 C ATOM 103 O ARG A 8 -9.578 1.644 -1.271 1.00 0.00 O ATOM 104 CB ARG A 8 -7.162 3.049 -0.460 1.00 0.00 C ATOM 105 CG ARG A 8 -5.711 3.167 -0.004 1.00 0.00 C ATOM 106 CD ARG A 8 -5.589 3.904 1.316 1.00 0.00 C ATOM 107 NE ARG A 8 -4.192 4.040 1.728 1.00 0.00 N ATOM 108 CZ ARG A 8 -3.765 4.632 2.848 1.00 0.00 C ATOM 109 NH1 ARG A 8 -4.635 5.175 3.704 1.00 0.00 N ATOM 110 NH2 ARG A 8 -2.467 4.668 3.106 1.00 0.00 N ATOM 0 H ARG A 8 -7.425 0.413 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.111 2.777 1.434 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.181 2.581 -1.444 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.573 4.052 -0.576 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.280 2.171 0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.133 3.690 -0.766 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.040 4.892 1.225 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.146 3.369 2.085 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.483 3.650 1.107 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.635 5.140 3.506 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.299 5.624 4.556 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.805 4.247 2.454 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.128 5.117 3.957 1.00 0.00 H new ATOM 124 N ARG A 9 -10.456 2.471 0.650 1.00 0.00 N ATOM 125 CA ARG A 9 -11.857 2.411 0.250 1.00 0.00 C ATOM 126 C ARG A 9 -12.219 0.976 -0.173 1.00 0.00 C ATOM 127 O ARG A 9 -12.811 0.725 -1.230 1.00 0.00 O ATOM 128 CB ARG A 9 -12.150 3.467 -0.839 1.00 0.00 C ATOM 129 CG ARG A 9 -13.622 3.653 -1.180 1.00 0.00 C ATOM 130 CD ARG A 9 -13.815 4.831 -2.119 1.00 0.00 C ATOM 131 NE ARG A 9 -13.380 6.101 -1.499 1.00 0.00 N ATOM 132 CZ ARG A 9 -13.597 7.317 -2.003 1.00 0.00 C ATOM 133 NH1 ARG A 9 -14.193 7.459 -3.179 1.00 0.00 N ATOM 134 NH2 ARG A 9 -13.206 8.390 -1.332 1.00 0.00 N ATOM 0 H ARG A 9 -10.324 2.810 1.603 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.499 2.660 1.095 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.745 4.425 -0.512 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.615 3.188 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.010 2.746 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.194 3.814 -0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -13.251 4.662 -3.036 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.866 4.904 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.874 6.043 -0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.488 6.636 -3.704 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.356 8.391 -3.559 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.739 8.286 -0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.371 9.320 -1.716 1.00 0.00 H new ATOM 148 N GLY A 10 -11.777 0.036 0.655 1.00 0.00 N ATOM 149 CA GLY A 10 -12.027 -1.358 0.451 1.00 0.00 C ATOM 150 C GLY A 10 -11.160 -2.005 -0.612 1.00 0.00 C ATOM 151 O GLY A 10 -11.231 -3.213 -0.816 1.00 0.00 O ATOM 0 H GLY A 10 -11.230 0.238 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.875 -1.883 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -13.074 -1.490 0.178 1.00 0.00 H new ATOM 155 N VAL A 11 -10.351 -1.226 -1.297 1.00 0.00 N ATOM 156 CA VAL A 11 -9.504 -1.769 -2.339 1.00 0.00 C ATOM 157 C VAL A 11 -8.086 -1.893 -1.824 1.00 0.00 C ATOM 158 O VAL A 11 -7.505 -0.910 -1.366 1.00 0.00 O ATOM 159 CB VAL A 11 -9.520 -0.876 -3.608 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.639 -1.460 -4.708 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.940 -0.663 -4.117 1.00 0.00 C ATOM 0 H VAL A 11 -10.261 -0.220 -1.153 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.890 -2.751 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.112 0.095 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.672 -0.811 -5.583 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.612 -1.535 -4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.003 -2.452 -4.978 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.917 -0.033 -5.007 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.386 -1.626 -4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.535 -0.177 -3.344 1.00 0.00 H new HETATM 171 N ABA A 12 -7.542 -3.085 -1.873 1.00 0.00 N HETATM 172 CA ABA A 12 -6.189 -3.322 -1.416 1.00 0.00 C HETATM 173 C ABA A 12 -5.204 -2.742 -2.424 1.00 0.00 C HETATM 174 O ABA A 12 -5.002 -3.300 -3.503 1.00 0.00 O HETATM 175 CB ABA A 12 -5.936 -4.827 -1.226 1.00 0.00 C HETATM 176 CG ABA A 12 -4.560 -5.159 -0.682 1.00 0.00 C HETATM 0 HG3 ABA A 12 -4.430 -4.687 0.292 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.798 -4.790 -1.369 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.461 -6.239 -0.577 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -6.068 -5.331 -2.184 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.690 -5.229 -0.548 1.00 0.00 H new HETATM 0 HA ABA A 12 -6.049 -2.832 -0.453 1.00 0.00 H new ATOM 184 N ARG A 13 -4.633 -1.619 -2.090 1.00 0.00 N ATOM 185 CA ARG A 13 -3.676 -0.968 -2.941 1.00 0.00 C ATOM 186 C ARG A 13 -2.281 -1.285 -2.475 1.00 0.00 C ATOM 187 O ARG A 13 -1.911 -0.987 -1.335 1.00 0.00 O ATOM 188 CB ARG A 13 -3.892 0.546 -2.976 1.00 0.00 C ATOM 189 CG ARG A 13 -5.169 0.982 -3.672 1.00 0.00 C ATOM 190 CD ARG A 13 -5.282 2.500 -3.708 1.00 0.00 C ATOM 191 NE ARG A 13 -4.150 3.128 -4.411 1.00 0.00 N ATOM 192 CZ ARG A 13 -3.836 4.439 -4.367 1.00 0.00 C ATOM 193 NH1 ARG A 13 -4.610 5.306 -3.716 1.00 0.00 N ATOM 194 NH2 ARG A 13 -2.757 4.877 -4.994 1.00 0.00 N ATOM 0 H ARG A 13 -4.819 -1.127 -1.216 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.814 -1.344 -3.955 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.903 0.923 -1.953 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.043 1.010 -3.477 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.185 0.589 -4.688 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.031 0.562 -3.154 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.213 2.781 -4.200 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.331 2.883 -2.689 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.556 2.522 -4.977 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.453 4.981 -3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.360 6.295 -3.691 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.166 4.224 -5.508 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.516 5.868 -4.963 1.00 0.00 H new ATOM 208 N CYS A 14 -1.535 -1.924 -3.319 1.00 0.00 N ATOM 209 CA CYS A 14 -0.179 -2.254 -3.025 1.00 0.00 C ATOM 210 C CYS A 14 0.733 -1.272 -3.701 1.00 0.00 C ATOM 211 O CYS A 14 0.684 -1.097 -4.922 1.00 0.00 O ATOM 212 CB CYS A 14 0.134 -3.678 -3.449 1.00 0.00 C ATOM 213 SG CYS A 14 -0.921 -4.944 -2.659 1.00 0.00 S ATOM 0 H CYS A 14 -1.853 -2.233 -4.238 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.021 -2.194 -1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.026 -3.755 -4.531 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.177 -3.894 -3.216 1.00 0.00 H new ATOM 218 N VAL A 15 1.502 -0.585 -2.919 1.00 0.00 N ATOM 219 CA VAL A 15 2.446 0.379 -3.413 1.00 0.00 C ATOM 220 C VAL A 15 3.830 -0.195 -3.210 1.00 0.00 C ATOM 221 O VAL A 15 4.131 -0.715 -2.143 1.00 0.00 O ATOM 222 CB VAL A 15 2.342 1.728 -2.647 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.269 2.784 -3.244 1.00 0.00 C ATOM 224 CG2 VAL A 15 0.905 2.237 -2.587 1.00 0.00 C ATOM 0 H VAL A 15 1.496 -0.675 -1.903 1.00 0.00 H new ATOM 0 HA VAL A 15 2.239 0.577 -4.465 1.00 0.00 H new ATOM 0 HB VAL A 15 2.666 1.537 -1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.170 3.714 -2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.300 2.436 -3.189 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.999 2.958 -4.286 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.876 3.181 -2.044 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.530 2.389 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.281 1.505 -2.075 1.00 0.00 H new HETATM 234 N ABA A 16 4.636 -0.126 -4.210 1.00 0.00 N HETATM 235 CA ABA A 16 5.968 -0.656 -4.146 1.00 0.00 C HETATM 236 C ABA A 16 6.948 0.479 -4.307 1.00 0.00 C HETATM 237 O ABA A 16 7.004 1.109 -5.357 1.00 0.00 O HETATM 238 CB ABA A 16 6.178 -1.722 -5.230 1.00 0.00 C HETATM 239 CG ABA A 16 7.527 -2.420 -5.162 1.00 0.00 C HETATM 0 HG3 ABA A 16 7.630 -2.919 -4.198 1.00 0.00 H new HETATM 0 HG2 ABA A 16 8.323 -1.685 -5.277 1.00 0.00 H new HETATM 0 HG1 ABA A 16 7.596 -3.158 -5.961 1.00 0.00 H new HETATM 0 HB3 ABA A 16 6.072 -1.255 -6.209 1.00 0.00 H new HETATM 0 HB2 ABA A 16 5.389 -2.470 -5.146 1.00 0.00 H new HETATM 0 HA ABA A 16 6.127 -1.137 -3.181 1.00 0.00 H new ATOM 247 N ARG A 17 7.668 0.770 -3.259 1.00 0.00 N ATOM 248 CA ARG A 17 8.634 1.834 -3.266 1.00 0.00 C ATOM 249 C ARG A 17 10.001 1.306 -2.937 1.00 0.00 C ATOM 250 O ARG A 17 10.268 0.906 -1.790 1.00 0.00 O ATOM 251 CB ARG A 17 8.264 2.934 -2.285 1.00 0.00 C ATOM 252 CG ARG A 17 6.970 3.624 -2.600 1.00 0.00 C ATOM 253 CD ARG A 17 6.716 4.747 -1.641 1.00 0.00 C ATOM 254 NE ARG A 17 5.470 5.443 -1.939 1.00 0.00 N ATOM 255 CZ ARG A 17 4.702 6.043 -1.032 1.00 0.00 C ATOM 256 NH1 ARG A 17 5.044 6.023 0.254 1.00 0.00 N ATOM 257 NH2 ARG A 17 3.601 6.668 -1.421 1.00 0.00 N ATOM 0 H ARG A 17 7.601 0.273 -2.371 1.00 0.00 H new ATOM 0 HA ARG A 17 8.640 2.259 -4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.202 2.508 -1.284 1.00 0.00 H new ATOM 0 HB3 ARG A 17 9.064 3.675 -2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.998 4.010 -3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.150 2.907 -2.553 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.679 4.355 -0.624 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.545 5.453 -1.681 1.00 0.00 H new ATOM 0 HE ARG A 17 5.165 5.472 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.897 5.547 0.548 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.453 6.484 0.946 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.347 6.687 -2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.007 7.130 -0.733 1.00 0.00 H new ATOM 271 N ARG A 18 10.820 1.238 -3.964 1.00 0.00 N ATOM 272 CA ARG A 18 12.227 0.857 -3.891 1.00 0.00 C ATOM 273 C ARG A 18 12.390 -0.499 -3.209 1.00 0.00 C ATOM 274 O ARG A 18 13.103 -0.641 -2.204 1.00 0.00 O ATOM 275 CB ARG A 18 13.042 1.933 -3.178 1.00 0.00 C ATOM 276 CG ARG A 18 14.506 1.923 -3.556 1.00 0.00 C ATOM 277 CD ARG A 18 15.281 2.961 -2.790 1.00 0.00 C ATOM 278 NE ARG A 18 15.391 2.612 -1.375 1.00 0.00 N ATOM 279 CZ ARG A 18 15.546 3.485 -0.381 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.407 4.793 -0.595 1.00 0.00 N ATOM 281 NH2 ARG A 18 15.795 3.048 0.838 1.00 0.00 N ATOM 0 H ARG A 18 10.518 1.454 -4.914 1.00 0.00 H new ATOM 0 HA ARG A 18 12.608 0.766 -4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.621 2.911 -3.410 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.951 1.794 -2.101 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.926 0.936 -3.361 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.608 2.107 -4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.278 3.062 -3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.791 3.929 -2.890 1.00 0.00 H new ATOM 0 HE ARG A 18 15.346 1.623 -1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.179 5.136 -1.528 1.00 0.00 H new ATOM 0 HH12 ARG A 18 15.528 5.451 0.175 1.00 0.00 H new ATOM 0 HH21 ARG A 18 15.868 2.046 1.016 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.915 3.712 1.603 1.00 0.00 H new TER 295 ARG A 18