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 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 14 ABA H : 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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.600 -1.975 -2.207 1.00 0.00 N ATOM 2 CA GLY A 1 -10.313 -2.935 -3.228 1.00 0.00 C ATOM 3 C GLY A 1 -8.835 -3.177 -3.314 1.00 0.00 C ATOM 4 O GLY A 1 -8.366 -4.323 -3.224 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.627 -1.817 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.830 -3.870 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.686 -2.578 -4.188 1.00 0.00 H new ATOM 8 N VAL A 2 -8.095 -2.094 -3.430 1.00 0.00 N ATOM 9 CA VAL A 2 -6.648 -2.136 -3.567 1.00 0.00 C ATOM 10 C VAL A 2 -5.987 -1.055 -2.705 1.00 0.00 C ATOM 11 O VAL A 2 -5.556 -0.006 -3.189 1.00 0.00 O ATOM 12 CB VAL A 2 -6.174 -2.012 -5.067 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.413 -3.310 -5.821 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.901 -0.867 -5.787 1.00 0.00 C ATOM 0 H VAL A 2 -8.481 -1.150 -3.432 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.330 -3.117 -3.213 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.105 -1.798 -5.051 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.078 -3.199 -6.852 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.856 -4.116 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.477 -3.547 -5.809 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.553 -0.807 -6.818 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.975 -1.054 -5.777 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.692 0.074 -5.278 1.00 0.00 H new HETATM 24 N ABA A 3 -5.908 -1.312 -1.435 1.00 0.00 N HETATM 25 CA ABA A 3 -5.272 -0.394 -0.533 1.00 0.00 C HETATM 26 C ABA A 3 -3.943 -0.955 -0.045 1.00 0.00 C HETATM 27 O ABA A 3 -3.894 -1.817 0.830 1.00 0.00 O HETATM 28 CB ABA A 3 -6.209 0.014 0.629 1.00 0.00 C HETATM 29 CG ABA A 3 -6.810 -1.134 1.417 1.00 0.00 C HETATM 0 HG3 ABA A 3 -6.011 -1.728 1.861 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -7.402 -1.762 0.751 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -7.449 -0.738 2.206 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -7.021 0.617 0.223 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -5.651 0.651 1.316 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.055 0.524 -1.079 1.00 0.00 H new ATOM 37 N ARG A 4 -2.867 -0.498 -0.650 1.00 0.00 N ATOM 38 CA ARG A 4 -1.538 -0.942 -0.260 1.00 0.00 C ATOM 39 C ARG A 4 -1.186 -0.368 1.092 1.00 0.00 C ATOM 40 O ARG A 4 -0.966 0.831 1.228 1.00 0.00 O ATOM 41 CB ARG A 4 -0.448 -0.603 -1.311 1.00 0.00 C ATOM 42 CG ARG A 4 -0.455 -1.477 -2.576 1.00 0.00 C ATOM 43 CD ARG A 4 -1.678 -1.257 -3.465 1.00 0.00 C ATOM 44 NE ARG A 4 -1.711 -2.210 -4.585 1.00 0.00 N ATOM 45 CZ ARG A 4 -2.251 -1.988 -5.794 1.00 0.00 C ATOM 46 NH1 ARG A 4 -2.807 -0.825 -6.081 1.00 0.00 N ATOM 47 NH2 ARG A 4 -2.241 -2.942 -6.710 1.00 0.00 N ATOM 0 H ARG A 4 -2.882 0.179 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.564 -2.030 -0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.567 0.439 -1.609 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.529 -0.689 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 4 0.446 -1.272 -3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.413 -2.526 -2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.585 -1.362 -2.870 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.668 -0.238 -3.853 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.285 -3.123 -4.429 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.829 -0.084 -5.381 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.214 -0.668 -7.003 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.823 -3.848 -6.498 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.652 -2.772 -7.628 1.00 0.00 H new HETATM 61 N ABA A 5 -1.161 -1.226 2.081 1.00 0.00 N HETATM 62 CA ABA A 5 -0.915 -0.834 3.450 1.00 0.00 C HETATM 63 C ABA A 5 0.448 -1.395 3.900 1.00 0.00 C HETATM 64 O ABA A 5 0.661 -1.786 5.052 1.00 0.00 O HETATM 65 CB ABA A 5 -2.083 -1.343 4.328 1.00 0.00 C HETATM 66 CG ABA A 5 -2.093 -0.847 5.757 1.00 0.00 C HETATM 0 HG3 ABA A 5 -2.157 0.241 5.764 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -1.176 -1.160 6.257 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -2.953 -1.265 6.281 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -2.056 -2.433 4.341 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -3.022 -1.053 3.856 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.869 0.251 3.549 1.00 0.00 H new ATOM 74 N VAL A 6 1.357 -1.430 2.973 1.00 0.00 N ATOM 75 CA VAL A 6 2.699 -1.925 3.230 1.00 0.00 C ATOM 76 C VAL A 6 3.652 -0.762 3.355 1.00 0.00 C ATOM 77 O VAL A 6 3.310 0.359 2.999 1.00 0.00 O ATOM 78 CB VAL A 6 3.206 -2.904 2.130 1.00 0.00 C ATOM 79 CG1 VAL A 6 2.363 -4.167 2.110 1.00 0.00 C ATOM 80 CG2 VAL A 6 3.210 -2.241 0.751 1.00 0.00 C ATOM 0 H VAL A 6 1.201 -1.119 2.014 1.00 0.00 H new ATOM 0 HA VAL A 6 2.660 -2.488 4.163 1.00 0.00 H new ATOM 0 HB VAL A 6 4.234 -3.173 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.732 -4.839 1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.426 -4.662 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.325 -3.908 1.901 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.569 -2.952 0.007 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.198 -1.928 0.495 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.866 -1.371 0.768 1.00 0.00 H new HETATM 90 N ABA A 7 4.814 -1.009 3.879 1.00 0.00 N HETATM 91 CA ABA A 7 5.796 0.017 4.021 1.00 0.00 C HETATM 92 C ABA A 7 7.175 -0.587 3.822 1.00 0.00 C HETATM 93 O ABA A 7 7.909 -0.876 4.774 1.00 0.00 O HETATM 94 CB ABA A 7 5.671 0.715 5.379 1.00 0.00 C HETATM 95 CG ABA A 7 6.545 1.942 5.503 1.00 0.00 C HETATM 0 HG3 ABA A 7 6.268 2.665 4.736 1.00 0.00 H new HETATM 0 HG2 ABA A 7 7.590 1.659 5.375 1.00 0.00 H new HETATM 0 HG1 ABA A 7 6.408 2.388 6.488 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.933 0.010 6.168 1.00 0.00 H new HETATM 0 HB2 ABA A 7 4.631 1.000 5.539 1.00 0.00 H new HETATM 0 HA ABA A 7 5.636 0.782 3.262 1.00 0.00 H new HETATM 0 H ABA A 7 5.102 -1.966 3.676 1.00 0.00 H new ATOM 103 N ARG A 8 7.503 -0.800 2.587 1.00 0.00 N ATOM 104 CA ARG A 8 8.749 -1.360 2.204 1.00 0.00 C ATOM 105 C ARG A 8 9.598 -0.266 1.639 1.00 0.00 C ATOM 106 O ARG A 8 9.081 0.670 1.032 1.00 0.00 O ATOM 107 CB ARG A 8 8.526 -2.437 1.154 1.00 0.00 C ATOM 108 CG ARG A 8 7.816 -3.672 1.667 1.00 0.00 C ATOM 109 CD ARG A 8 7.536 -4.642 0.538 1.00 0.00 C ATOM 110 NE ARG A 8 8.753 -4.998 -0.204 1.00 0.00 N ATOM 111 CZ ARG A 8 8.780 -5.720 -1.338 1.00 0.00 C ATOM 112 NH1 ARG A 8 7.650 -6.197 -1.862 1.00 0.00 N ATOM 113 NH2 ARG A 8 9.937 -5.950 -1.939 1.00 0.00 N ATOM 0 H ARG A 8 6.891 -0.582 1.800 1.00 0.00 H new ATOM 0 HA ARG A 8 9.242 -1.811 3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.946 -2.014 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.491 -2.732 0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.427 -4.159 2.427 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.880 -3.386 2.146 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.082 -5.546 0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.812 -4.201 -0.146 1.00 0.00 H new ATOM 0 HE ARG A 8 9.645 -4.673 0.169 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.758 -6.015 -1.402 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.678 -6.744 -2.723 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.801 -5.580 -1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.965 -6.497 -2.800 1.00 0.00 H new ATOM 127 N ARG A 9 10.873 -0.366 1.821 1.00 0.00 N ATOM 128 CA ARG A 9 11.780 0.646 1.337 1.00 0.00 C ATOM 129 C ARG A 9 11.985 0.498 -0.160 1.00 0.00 C ATOM 130 O ARG A 9 12.925 -0.148 -0.621 1.00 0.00 O ATOM 131 CB ARG A 9 13.102 0.632 2.101 1.00 0.00 C ATOM 132 CG ARG A 9 12.950 0.948 3.582 1.00 0.00 C ATOM 133 CD ARG A 9 14.294 0.999 4.284 1.00 0.00 C ATOM 134 NE ARG A 9 15.009 -0.281 4.225 1.00 0.00 N ATOM 135 CZ ARG A 9 16.336 -0.428 4.345 1.00 0.00 C ATOM 136 NH1 ARG A 9 17.123 0.641 4.528 1.00 0.00 N ATOM 137 NH2 ARG A 9 16.870 -1.640 4.283 1.00 0.00 N ATOM 0 H ARG A 9 11.323 -1.143 2.305 1.00 0.00 H new ATOM 0 HA ARG A 9 11.331 1.622 1.518 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.565 -0.349 1.992 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.781 1.356 1.651 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.441 1.905 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.321 0.192 4.053 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.908 1.776 3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.145 1.280 5.326 1.00 0.00 H new ATOM 0 HE ARG A 9 14.453 -1.124 4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.713 1.574 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.132 0.522 4.619 1.00 0.00 H new ATOM 0 HH21 ARG A 9 16.272 -2.454 4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.879 -1.758 4.374 1.00 0.00 H new ATOM 151 N GLY A 10 11.064 1.074 -0.896 1.00 0.00 N ATOM 152 CA GLY A 10 11.063 1.013 -2.334 1.00 0.00 C ATOM 153 C GLY A 10 9.640 1.057 -2.835 1.00 0.00 C ATOM 154 O GLY A 10 9.337 1.650 -3.868 1.00 0.00 O ATOM 0 H GLY A 10 10.285 1.604 -0.505 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.631 1.847 -2.745 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.551 0.098 -2.671 1.00 0.00 H new ATOM 158 N VAL A 11 8.762 0.458 -2.074 1.00 0.00 N ATOM 159 CA VAL A 11 7.352 0.436 -2.371 1.00 0.00 C ATOM 160 C VAL A 11 6.564 0.584 -1.067 1.00 0.00 C ATOM 161 O VAL A 11 6.493 -0.333 -0.234 1.00 0.00 O ATOM 162 CB VAL A 11 6.928 -0.834 -3.200 1.00 0.00 C ATOM 163 CG1 VAL A 11 7.364 -2.141 -2.544 1.00 0.00 C ATOM 164 CG2 VAL A 11 5.423 -0.840 -3.467 1.00 0.00 C ATOM 0 H VAL A 11 9.009 -0.036 -1.217 1.00 0.00 H new ATOM 0 HA VAL A 11 7.115 1.281 -3.018 1.00 0.00 H new ATOM 0 HB VAL A 11 7.452 -0.768 -4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.044 -2.982 -3.160 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.450 -2.155 -2.446 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.910 -2.222 -1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.159 -1.728 -4.041 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.885 -0.848 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 11 5.150 0.051 -4.032 1.00 0.00 H new HETATM 174 N ABA A 12 6.037 1.758 -0.859 1.00 0.00 N HETATM 175 CA ABA A 12 5.341 2.055 0.360 1.00 0.00 C HETATM 176 C ABA A 12 3.830 2.068 0.152 1.00 0.00 C HETATM 177 O ABA A 12 3.331 1.650 -0.913 1.00 0.00 O HETATM 178 CB ABA A 12 5.831 3.381 0.974 1.00 0.00 C HETATM 179 CG ABA A 12 7.294 3.385 1.362 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.905 3.198 0.479 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.476 2.605 2.101 1.00 0.00 H new HETATM 0 HG1 ABA A 12 7.555 4.355 1.785 1.00 0.00 H new HETATM 0 HB3 ABA A 12 5.232 3.602 1.858 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.654 4.186 0.260 1.00 0.00 H new HETATM 0 HA ABA A 12 5.567 1.258 1.068 1.00 0.00 H new ATOM 187 N ARG A 13 3.126 2.547 1.148 1.00 0.00 N ATOM 188 CA ARG A 13 1.681 2.563 1.171 1.00 0.00 C ATOM 189 C ARG A 13 1.078 3.501 0.127 1.00 0.00 C ATOM 190 O ARG A 13 1.758 4.370 -0.446 1.00 0.00 O ATOM 191 CB ARG A 13 1.176 2.942 2.573 1.00 0.00 C ATOM 192 CG ARG A 13 1.560 4.344 3.030 1.00 0.00 C ATOM 193 CD ARG A 13 1.023 4.642 4.425 1.00 0.00 C ATOM 194 NE ARG A 13 1.616 3.771 5.449 1.00 0.00 N ATOM 195 CZ ARG A 13 0.928 2.954 6.263 1.00 0.00 C ATOM 196 NH1 ARG A 13 -0.398 2.820 6.127 1.00 0.00 N ATOM 197 NH2 ARG A 13 1.566 2.272 7.206 1.00 0.00 N ATOM 0 H ARG A 13 3.550 2.946 1.985 1.00 0.00 H new ATOM 0 HA ARG A 13 1.353 1.555 0.919 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.090 2.854 2.589 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.565 2.221 3.292 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.645 4.444 3.027 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.170 5.078 2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.226 5.683 4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.060 4.518 4.429 1.00 0.00 H new ATOM 0 HE ARG A 13 2.631 3.788 5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.891 3.340 5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.914 2.198 6.749 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.576 2.369 7.311 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.046 1.651 7.826 1.00 0.00 H new HETATM 211 N ABA A 14 -0.186 3.307 -0.106 1.00 0.00 N HETATM 212 CA ABA A 14 -0.971 4.109 -1.015 1.00 0.00 C HETATM 213 C ABA A 14 -2.231 4.503 -0.281 1.00 0.00 C HETATM 214 O ABA A 14 -2.533 3.913 0.774 1.00 0.00 O HETATM 215 CB ABA A 14 -1.329 3.300 -2.271 1.00 0.00 C HETATM 216 CG ABA A 14 -0.145 2.938 -3.142 1.00 0.00 C HETATM 0 HG3 ABA A 14 0.559 2.336 -2.567 1.00 0.00 H new HETATM 0 HG2 ABA A 14 0.349 3.848 -3.481 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -0.489 2.368 -4.005 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -2.040 3.872 -2.866 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -1.833 2.383 -1.966 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.411 4.988 -1.334 1.00 0.00 H new ATOM 224 N VAL A 15 -2.959 5.484 -0.795 1.00 0.00 N ATOM 225 CA VAL A 15 -4.190 5.908 -0.156 1.00 0.00 C ATOM 226 C VAL A 15 -5.213 4.778 -0.192 1.00 0.00 C ATOM 227 O VAL A 15 -5.346 4.065 -1.202 1.00 0.00 O ATOM 228 CB VAL A 15 -4.767 7.228 -0.770 1.00 0.00 C ATOM 229 CG1 VAL A 15 -5.122 7.085 -2.239 1.00 0.00 C ATOM 230 CG2 VAL A 15 -5.960 7.744 0.031 1.00 0.00 C ATOM 0 H VAL A 15 -2.719 5.995 -1.645 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.959 6.139 0.884 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.969 7.968 -0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.517 8.030 -2.612 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.230 6.816 -2.804 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.875 6.306 -2.357 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.334 8.661 -0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.749 6.992 0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.649 7.948 1.056 1.00 0.00 H new HETATM 240 N ABA A 16 -5.861 4.588 0.932 1.00 0.00 N HETATM 241 CA ABA A 16 -6.818 3.531 1.126 1.00 0.00 C HETATM 242 C ABA A 16 -8.007 3.672 0.190 1.00 0.00 C HETATM 243 O ABA A 16 -8.813 4.591 0.321 1.00 0.00 O HETATM 244 CB ABA A 16 -7.284 3.501 2.590 1.00 0.00 C HETATM 245 CG ABA A 16 -8.249 2.373 2.917 1.00 0.00 C HETATM 0 HG3 ABA A 16 -7.770 1.415 2.716 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.143 2.469 2.300 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -8.527 2.426 3.970 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.762 4.452 2.826 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.410 3.414 3.235 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.327 2.587 0.890 1.00 0.00 H new ATOM 253 N ARG A 17 -8.080 2.782 -0.764 1.00 0.00 N ATOM 254 CA ARG A 17 -9.179 2.704 -1.676 1.00 0.00 C ATOM 255 C ARG A 17 -9.741 1.316 -1.521 1.00 0.00 C ATOM 256 O ARG A 17 -8.967 0.355 -1.461 1.00 0.00 O ATOM 257 CB ARG A 17 -8.717 2.932 -3.129 1.00 0.00 C ATOM 258 CG ARG A 17 -7.956 4.239 -3.368 1.00 0.00 C ATOM 259 CD ARG A 17 -8.742 5.463 -2.915 1.00 0.00 C ATOM 260 NE ARG A 17 -10.035 5.579 -3.584 1.00 0.00 N ATOM 261 CZ ARG A 17 -10.987 6.463 -3.273 1.00 0.00 C ATOM 262 NH1 ARG A 17 -10.799 7.339 -2.300 1.00 0.00 N ATOM 263 NH2 ARG A 17 -12.126 6.464 -3.945 1.00 0.00 N ATOM 0 H ARG A 17 -7.360 2.079 -0.928 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.921 3.473 -1.460 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.081 2.099 -3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.591 2.914 -3.780 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.005 4.205 -2.836 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.725 4.332 -4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.898 5.412 -1.837 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -8.154 6.360 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.226 4.933 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.921 7.343 -1.780 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.532 8.010 -2.070 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.275 5.792 -4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.856 7.137 -3.711 1.00 0.00 H new ATOM 277 N ARG A 18 -11.052 1.196 -1.438 1.00 0.00 N ATOM 278 CA ARG A 18 -11.678 -0.100 -1.184 1.00 0.00 C ATOM 279 C ARG A 18 -11.494 -1.032 -2.369 1.00 0.00 C ATOM 280 O ARG A 18 -12.134 -0.869 -3.413 1.00 0.00 O ATOM 281 CB ARG A 18 -13.181 -0.002 -0.815 1.00 0.00 C ATOM 282 CG ARG A 18 -13.516 0.733 0.495 1.00 0.00 C ATOM 283 CD ARG A 18 -13.394 2.244 0.363 1.00 0.00 C ATOM 284 NE ARG A 18 -14.331 2.768 -0.637 1.00 0.00 N ATOM 285 CZ ARG A 18 -14.370 4.025 -1.091 1.00 0.00 C ATOM 286 NH1 ARG A 18 -13.497 4.929 -0.657 1.00 0.00 N ATOM 287 NH2 ARG A 18 -15.294 4.375 -1.982 1.00 0.00 N ATOM 0 H ARG A 18 -11.706 1.972 -1.541 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.167 -0.509 -0.312 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.701 0.499 -1.631 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.584 -1.013 -0.753 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.531 0.479 0.801 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.849 0.385 1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.588 2.713 1.328 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.374 2.506 0.081 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.014 2.115 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.789 4.666 0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.535 5.885 -1.010 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.968 3.686 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.328 5.333 -2.332 1.00 0.00 H new TER 301 ARG A 18