USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 162 hydrogens (42 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 5 ABA HN2 : A 5 ABA N : A 4 ARG C :(H bumps) USER MOD NoAdj-H: A 5 ABA H : A 5 ABA N : A 4 ARG 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 14 ABA HN2 : A 14 ABA N : A 13 ARG 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= -0.0301 (180deg=-0.0301) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.622 -1.803 -1.840 1.00 0.00 N ATOM 2 CA GLY A 1 -11.425 -2.876 -2.777 1.00 0.00 C ATOM 3 C GLY A 1 -9.965 -3.093 -3.027 1.00 0.00 C ATOM 4 O GLY A 1 -9.510 -4.230 -3.201 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.640 -1.666 -1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.874 -3.791 -2.390 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.930 -2.645 -3.715 1.00 0.00 H new ATOM 8 N VAL A 2 -9.234 -2.005 -3.035 1.00 0.00 N ATOM 9 CA VAL A 2 -7.802 -2.019 -3.214 1.00 0.00 C ATOM 10 C VAL A 2 -7.127 -1.166 -2.149 1.00 0.00 C ATOM 11 O VAL A 2 -6.854 0.019 -2.337 1.00 0.00 O ATOM 12 CB VAL A 2 -7.333 -1.615 -4.659 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.600 -2.741 -5.643 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.033 -0.350 -5.143 1.00 0.00 C ATOM 0 H VAL A 2 -9.623 -1.070 -2.915 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.488 -3.056 -3.094 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.262 -1.421 -4.606 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.268 -2.442 -6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.056 -3.633 -5.332 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.668 -2.958 -5.667 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.684 -0.102 -6.145 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.110 -0.516 -5.165 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.806 0.473 -4.465 1.00 0.00 H new HETATM 24 N ABA A 3 -6.941 -1.751 -1.009 1.00 0.00 N HETATM 25 CA ABA A 3 -6.256 -1.095 0.058 1.00 0.00 C HETATM 26 C ABA A 3 -4.864 -1.680 0.137 1.00 0.00 C HETATM 27 O ABA A 3 -4.695 -2.862 0.441 1.00 0.00 O HETATM 28 CB ABA A 3 -7.003 -1.266 1.388 1.00 0.00 C HETATM 29 CG ABA A 3 -6.370 -0.517 2.547 1.00 0.00 C HETATM 0 HG3 ABA A 3 -6.349 0.550 2.323 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -5.352 -0.876 2.700 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -6.954 -0.686 3.452 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -7.049 -2.327 1.635 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -8.030 -0.923 1.264 1.00 0.00 H new HETATM 0 HA ABA A 3 -6.205 -0.023 -0.134 1.00 0.00 H new ATOM 37 N ARG A 4 -3.892 -0.887 -0.195 1.00 0.00 N ATOM 38 CA ARG A 4 -2.519 -1.300 -0.197 1.00 0.00 C ATOM 39 C ARG A 4 -1.706 -0.337 0.613 1.00 0.00 C ATOM 40 O ARG A 4 -1.260 0.684 0.113 1.00 0.00 O ATOM 41 CB ARG A 4 -1.983 -1.391 -1.623 1.00 0.00 C ATOM 42 CG ARG A 4 -2.620 -2.509 -2.432 1.00 0.00 C ATOM 43 CD ARG A 4 -2.083 -2.581 -3.847 1.00 0.00 C ATOM 44 NE ARG A 4 -0.616 -2.730 -3.888 1.00 0.00 N ATOM 45 CZ ARG A 4 0.049 -3.889 -4.025 1.00 0.00 C ATOM 46 NH1 ARG A 4 -0.605 -5.042 -3.984 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.373 -3.883 -4.180 1.00 0.00 N ATOM 0 H ARG A 4 -4.031 0.083 -0.478 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.446 -2.292 0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.154 -0.441 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.904 -1.544 -1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.444 -3.461 -1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.699 -2.360 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.545 -3.422 -4.365 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.368 -1.678 -4.387 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.059 -1.880 -3.805 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.616 -5.050 -3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.097 -5.920 -4.088 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.881 -2.998 -4.195 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.878 -4.763 -4.284 1.00 0.00 H new HETATM 61 N ABA A 5 -1.528 -0.668 1.846 1.00 0.00 N HETATM 62 CA ABA A 5 -0.822 0.149 2.793 1.00 0.00 C HETATM 63 C ABA A 5 0.372 -0.623 3.343 1.00 0.00 C HETATM 64 O ABA A 5 0.291 -1.357 4.347 1.00 0.00 O HETATM 65 CB ABA A 5 -1.779 0.662 3.897 1.00 0.00 C HETATM 66 CG ABA A 5 -2.627 -0.418 4.560 1.00 0.00 C HETATM 0 HG3 ABA A 5 -1.975 -1.156 5.027 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -3.248 -0.906 3.808 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -3.265 0.035 5.319 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -2.443 1.411 3.464 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -1.190 1.164 4.665 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.432 1.038 2.298 1.00 0.00 H new ATOM 74 N VAL A 6 1.468 -0.479 2.679 1.00 0.00 N ATOM 75 CA VAL A 6 2.642 -1.219 3.002 1.00 0.00 C ATOM 76 C VAL A 6 3.891 -0.379 2.824 1.00 0.00 C ATOM 77 O VAL A 6 4.063 0.327 1.821 1.00 0.00 O ATOM 78 CB VAL A 6 2.727 -2.550 2.182 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.651 -2.302 0.675 1.00 0.00 C ATOM 80 CG2 VAL A 6 3.976 -3.345 2.534 1.00 0.00 C ATOM 0 H VAL A 6 1.576 0.160 1.891 1.00 0.00 H new ATOM 0 HA VAL A 6 2.576 -1.490 4.056 1.00 0.00 H new ATOM 0 HB VAL A 6 1.857 -3.145 2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.714 -3.253 0.146 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.707 -1.814 0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.478 -1.662 0.369 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.001 -4.262 1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.861 -2.748 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.961 -3.595 3.595 1.00 0.00 H new HETATM 90 N ABA A 7 4.725 -0.427 3.809 1.00 0.00 N HETATM 91 CA ABA A 7 5.989 0.239 3.770 1.00 0.00 C HETATM 92 C ABA A 7 6.997 -0.753 3.229 1.00 0.00 C HETATM 93 O ABA A 7 7.407 -1.691 3.929 1.00 0.00 O HETATM 94 CB ABA A 7 6.388 0.709 5.177 1.00 0.00 C HETATM 95 CG ABA A 7 7.711 1.456 5.236 1.00 0.00 C HETATM 0 HG3 ABA A 7 7.655 2.345 4.607 1.00 0.00 H new HETATM 0 HG2 ABA A 7 8.511 0.808 4.878 1.00 0.00 H new HETATM 0 HG1 ABA A 7 7.916 1.752 6.265 1.00 0.00 H new HETATM 0 HB3 ABA A 7 6.444 -0.158 5.835 1.00 0.00 H new HETATM 0 HB2 ABA A 7 5.602 1.355 5.568 1.00 0.00 H new HETATM 0 HA ABA A 7 5.944 1.123 3.134 1.00 0.00 H new ATOM 103 N ARG A 8 7.330 -0.613 1.979 1.00 0.00 N ATOM 104 CA ARG A 8 8.273 -1.483 1.379 1.00 0.00 C ATOM 105 C ARG A 8 9.594 -0.795 1.395 1.00 0.00 C ATOM 106 O ARG A 8 9.666 0.425 1.235 1.00 0.00 O ATOM 107 CB ARG A 8 7.907 -1.833 -0.066 1.00 0.00 C ATOM 108 CG ARG A 8 6.504 -2.383 -0.263 1.00 0.00 C ATOM 109 CD ARG A 8 6.337 -3.005 -1.646 1.00 0.00 C ATOM 110 NE ARG A 8 6.808 -2.128 -2.744 1.00 0.00 N ATOM 111 CZ ARG A 8 6.629 -2.394 -4.056 1.00 0.00 C ATOM 112 NH1 ARG A 8 5.831 -3.386 -4.435 1.00 0.00 N ATOM 113 NH2 ARG A 8 7.229 -1.652 -4.981 1.00 0.00 N ATOM 0 H ARG A 8 6.954 0.104 1.359 1.00 0.00 H new ATOM 0 HA ARG A 8 8.293 -2.417 1.940 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.019 -0.939 -0.679 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.623 -2.566 -0.438 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.295 -3.131 0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.776 -1.582 -0.133 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.885 -3.947 -1.682 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.285 -3.242 -1.806 1.00 0.00 H new ATOM 0 HE ARG A 8 7.298 -1.269 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.351 -3.950 -3.734 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.699 -3.583 -5.427 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.829 -0.876 -4.702 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.089 -1.859 -5.970 1.00 0.00 H new ATOM 127 N ARG A 9 10.618 -1.560 1.596 1.00 0.00 N ATOM 128 CA ARG A 9 11.977 -1.068 1.618 1.00 0.00 C ATOM 129 C ARG A 9 12.389 -0.674 0.208 1.00 0.00 C ATOM 130 O ARG A 9 12.907 -1.494 -0.565 1.00 0.00 O ATOM 131 CB ARG A 9 12.910 -2.138 2.194 1.00 0.00 C ATOM 132 CG ARG A 9 12.588 -2.497 3.640 1.00 0.00 C ATOM 133 CD ARG A 9 13.419 -3.663 4.148 1.00 0.00 C ATOM 134 NE ARG A 9 14.864 -3.408 4.103 1.00 0.00 N ATOM 135 CZ ARG A 9 15.750 -3.893 4.989 1.00 0.00 C ATOM 136 NH1 ARG A 9 15.337 -4.549 6.060 1.00 0.00 N ATOM 137 NH2 ARG A 9 17.048 -3.690 4.808 1.00 0.00 N ATOM 0 H ARG A 9 10.542 -2.565 1.754 1.00 0.00 H new ATOM 0 HA ARG A 9 12.045 -0.188 2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.846 -3.036 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.939 -1.784 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.761 -1.628 4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.530 -2.746 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.128 -3.888 5.174 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.194 -4.548 3.552 1.00 0.00 H new ATOM 0 HE ARG A 9 15.220 -2.823 3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.339 -4.690 6.218 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.016 -4.914 6.728 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.374 -3.166 3.996 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.720 -4.058 5.481 1.00 0.00 H new ATOM 151 N GLY A 10 12.085 0.551 -0.135 1.00 0.00 N ATOM 152 CA GLY A 10 12.362 1.062 -1.436 1.00 0.00 C ATOM 153 C GLY A 10 11.299 2.048 -1.874 1.00 0.00 C ATOM 154 O GLY A 10 11.587 2.962 -2.647 1.00 0.00 O ATOM 0 H GLY A 10 11.636 1.220 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 10 13.337 1.549 -1.438 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.415 0.239 -2.149 1.00 0.00 H new ATOM 158 N VAL A 11 10.077 1.887 -1.345 1.00 0.00 N ATOM 159 CA VAL A 11 8.940 2.736 -1.699 1.00 0.00 C ATOM 160 C VAL A 11 7.726 2.403 -0.810 1.00 0.00 C ATOM 161 O VAL A 11 7.339 1.229 -0.655 1.00 0.00 O ATOM 162 CB VAL A 11 8.557 2.624 -3.227 1.00 0.00 C ATOM 163 CG1 VAL A 11 8.222 1.201 -3.622 1.00 0.00 C ATOM 164 CG2 VAL A 11 7.402 3.554 -3.588 1.00 0.00 C ATOM 0 H VAL A 11 9.854 1.164 -0.661 1.00 0.00 H new ATOM 0 HA VAL A 11 9.241 3.769 -1.522 1.00 0.00 H new ATOM 0 HB VAL A 11 9.437 2.934 -3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.964 1.168 -4.681 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.084 0.560 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.376 0.849 -3.032 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.167 3.449 -4.647 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.526 3.293 -2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.687 4.585 -3.380 1.00 0.00 H new HETATM 174 N ABA A 12 7.159 3.417 -0.216 1.00 0.00 N HETATM 175 CA ABA A 12 5.986 3.269 0.627 1.00 0.00 C HETATM 176 C ABA A 12 4.739 3.329 -0.236 1.00 0.00 C HETATM 177 O ABA A 12 4.670 4.126 -1.172 1.00 0.00 O HETATM 178 CB ABA A 12 5.934 4.382 1.681 1.00 0.00 C HETATM 179 CG ABA A 12 7.156 4.441 2.569 1.00 0.00 C HETATM 0 HG3 ABA A 12 8.042 4.616 1.958 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.264 3.497 3.102 1.00 0.00 H new HETATM 0 HG1 ABA A 12 7.045 5.253 3.288 1.00 0.00 H new HETATM 0 HB3 ABA A 12 5.051 4.239 2.304 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.816 5.341 1.177 1.00 0.00 H new HETATM 0 HA ABA A 12 6.039 2.308 1.139 1.00 0.00 H new ATOM 187 N ARG A 13 3.785 2.473 0.040 1.00 0.00 N ATOM 188 CA ARG A 13 2.546 2.444 -0.699 1.00 0.00 C ATOM 189 C ARG A 13 1.401 2.640 0.256 1.00 0.00 C ATOM 190 O ARG A 13 1.354 1.982 1.297 1.00 0.00 O ATOM 191 CB ARG A 13 2.384 1.107 -1.432 1.00 0.00 C ATOM 192 CG ARG A 13 3.500 0.803 -2.433 1.00 0.00 C ATOM 193 CD ARG A 13 3.631 1.914 -3.472 1.00 0.00 C ATOM 194 NE ARG A 13 2.402 2.087 -4.249 1.00 0.00 N ATOM 195 CZ ARG A 13 1.911 3.253 -4.680 1.00 0.00 C ATOM 196 NH1 ARG A 13 2.495 4.397 -4.346 1.00 0.00 N ATOM 197 NH2 ARG A 13 0.815 3.269 -5.434 1.00 0.00 N ATOM 0 H ARG A 13 3.846 1.777 0.783 1.00 0.00 H new ATOM 0 HA ARG A 13 2.555 3.243 -1.440 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.343 0.304 -0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.429 1.107 -1.958 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.445 0.685 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.295 -0.143 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.878 2.850 -2.972 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.456 1.685 -4.146 1.00 0.00 H new ATOM 0 HE ARG A 13 1.875 1.245 -4.481 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.326 4.392 -3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.112 5.282 -4.680 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.353 2.394 -5.681 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.437 4.156 -5.765 1.00 0.00 H new HETATM 211 N ABA A 14 0.500 3.538 -0.068 1.00 0.00 N HETATM 212 CA ABA A 14 -0.631 3.806 0.790 1.00 0.00 C HETATM 213 C ABA A 14 -1.877 4.079 -0.055 1.00 0.00 C HETATM 214 O ABA A 14 -2.344 5.220 -0.187 1.00 0.00 O HETATM 215 CB ABA A 14 -0.328 4.980 1.744 1.00 0.00 C HETATM 216 CG ABA A 14 -1.397 5.213 2.800 1.00 0.00 C HETATM 0 HG3 ABA A 14 -1.502 4.319 3.415 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -2.347 5.432 2.313 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -1.109 6.055 3.430 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.208 5.890 1.156 1.00 0.00 H new HETATM 0 HB2 ABA A 14 0.624 4.794 2.241 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.823 2.927 1.405 1.00 0.00 H new HETATM 0 H ABA A 14 0.386 3.551 -1.081 1.00 0.00 H new ATOM 224 N VAL A 15 -2.386 3.041 -0.650 1.00 0.00 N ATOM 225 CA VAL A 15 -3.584 3.141 -1.432 1.00 0.00 C ATOM 226 C VAL A 15 -4.747 2.844 -0.516 1.00 0.00 C ATOM 227 O VAL A 15 -4.862 1.742 0.024 1.00 0.00 O ATOM 228 CB VAL A 15 -3.621 2.138 -2.603 1.00 0.00 C ATOM 229 CG1 VAL A 15 -4.806 2.414 -3.522 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.309 2.113 -3.378 1.00 0.00 C ATOM 0 H VAL A 15 -1.985 2.104 -0.608 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.629 4.142 -1.861 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.752 1.145 -2.174 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.808 1.693 -4.339 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.734 2.325 -2.956 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.724 3.422 -3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.381 1.393 -4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.109 3.104 -3.786 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.497 1.825 -2.710 1.00 0.00 H new HETATM 240 N ABA A 16 -5.566 3.809 -0.323 1.00 0.00 N HETATM 241 CA ABA A 16 -6.693 3.719 0.551 1.00 0.00 C HETATM 242 C ABA A 16 -7.977 3.809 -0.246 1.00 0.00 C HETATM 243 O ABA A 16 -8.587 4.877 -0.362 1.00 0.00 O HETATM 244 CB ABA A 16 -6.639 4.827 1.603 1.00 0.00 C HETATM 245 CG ABA A 16 -5.461 4.726 2.550 1.00 0.00 C HETATM 0 HG3 ABA A 16 -4.532 4.779 1.982 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -5.505 3.778 3.086 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -5.497 5.549 3.264 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.561 4.806 2.184 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.603 5.792 1.097 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.666 2.757 1.062 1.00 0.00 H new ATOM 253 N ARG A 17 -8.350 2.709 -0.834 1.00 0.00 N ATOM 254 CA ARG A 17 -9.559 2.603 -1.602 1.00 0.00 C ATOM 255 C ARG A 17 -10.310 1.356 -1.195 1.00 0.00 C ATOM 256 O ARG A 17 -9.715 0.392 -0.701 1.00 0.00 O ATOM 257 CB ARG A 17 -9.251 2.561 -3.097 1.00 0.00 C ATOM 258 CG ARG A 17 -8.840 3.889 -3.706 1.00 0.00 C ATOM 259 CD ARG A 17 -8.477 3.729 -5.173 1.00 0.00 C ATOM 260 NE ARG A 17 -9.554 3.086 -5.959 1.00 0.00 N ATOM 261 CZ ARG A 17 -9.384 2.516 -7.176 1.00 0.00 C ATOM 262 NH1 ARG A 17 -8.205 2.603 -7.802 1.00 0.00 N ATOM 263 NH2 ARG A 17 -10.399 1.883 -7.764 1.00 0.00 N ATOM 0 H ARG A 17 -7.812 1.843 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.175 3.480 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.453 1.838 -3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.132 2.194 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -9.655 4.606 -3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.989 4.295 -3.160 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.257 4.708 -5.598 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.567 3.134 -5.256 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.491 3.071 -5.556 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.430 3.100 -7.363 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.081 2.172 -8.718 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.304 1.828 -7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.270 1.454 -8.680 1.00 0.00 H new ATOM 277 N ARG A 18 -11.599 1.380 -1.404 1.00 0.00 N ATOM 278 CA ARG A 18 -12.471 0.282 -1.066 1.00 0.00 C ATOM 279 C ARG A 18 -12.378 -0.791 -2.125 1.00 0.00 C ATOM 280 O ARG A 18 -12.985 -0.679 -3.192 1.00 0.00 O ATOM 281 CB ARG A 18 -13.906 0.762 -0.949 1.00 0.00 C ATOM 282 CG ARG A 18 -14.154 1.715 0.186 1.00 0.00 C ATOM 283 CD ARG A 18 -15.581 2.197 0.161 1.00 0.00 C ATOM 284 NE ARG A 18 -15.907 3.032 1.315 1.00 0.00 N ATOM 285 CZ ARG A 18 -17.007 3.772 1.429 1.00 0.00 C ATOM 286 NH1 ARG A 18 -17.796 3.963 0.370 1.00 0.00 N ATOM 287 NH2 ARG A 18 -17.289 4.359 2.587 1.00 0.00 N ATOM 0 H ARG A 18 -12.083 2.175 -1.821 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.159 -0.129 -0.106 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.191 1.247 -1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.557 -0.104 -0.828 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.946 1.222 1.136 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.475 2.564 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.755 2.763 -0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -16.251 1.338 0.136 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.243 3.049 2.089 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.556 3.542 -0.527 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -18.639 4.530 0.458 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.663 4.242 3.384 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.131 4.927 2.679 1.00 0.00 H new TER 301 ARG A 18