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= -0.212 (180deg=-0.212) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.479 -1.999 -2.765 1.00 0.00 N ATOM 2 CA GLY A 1 -10.311 -2.899 -3.863 1.00 0.00 C ATOM 3 C GLY A 1 -8.853 -3.280 -3.943 1.00 0.00 C ATOM 4 O GLY A 1 -8.507 -4.442 -4.159 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.479 -1.723 -2.692 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.929 -3.786 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.632 -2.429 -4.792 1.00 0.00 H new ATOM 8 N VAL A 2 -8.003 -2.278 -3.707 1.00 0.00 N ATOM 9 CA VAL A 2 -6.541 -2.399 -3.666 1.00 0.00 C ATOM 10 C VAL A 2 -5.978 -1.454 -2.584 1.00 0.00 C ATOM 11 O VAL A 2 -5.467 -0.355 -2.859 1.00 0.00 O ATOM 12 CB VAL A 2 -5.855 -2.115 -5.055 1.00 0.00 C ATOM 13 CG1 VAL A 2 -6.044 -3.285 -6.007 1.00 0.00 C ATOM 14 CG2 VAL A 2 -6.403 -0.839 -5.700 1.00 0.00 C ATOM 0 H VAL A 2 -8.324 -1.326 -3.533 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.309 -3.435 -3.419 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.791 -1.980 -4.863 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.561 -3.062 -6.958 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.599 -4.181 -5.575 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.109 -3.452 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.908 -0.673 -6.657 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.476 -0.944 -5.860 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.216 0.010 -5.043 1.00 0.00 H new HETATM 24 N ABA A 3 -6.093 -1.876 -1.357 1.00 0.00 N HETATM 25 CA ABA A 3 -5.673 -1.070 -0.238 1.00 0.00 C HETATM 26 C ABA A 3 -4.227 -1.359 0.098 1.00 0.00 C HETATM 27 O ABA A 3 -3.888 -2.436 0.605 1.00 0.00 O HETATM 28 CB ABA A 3 -6.569 -1.326 0.979 1.00 0.00 C HETATM 29 CG ABA A 3 -8.036 -1.039 0.723 1.00 0.00 C HETATM 0 HG3 ABA A 3 -8.396 -1.676 -0.085 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -8.159 0.007 0.443 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -8.610 -1.242 1.627 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.226 -0.708 1.809 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.459 -2.365 1.289 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.765 -0.019 -0.513 1.00 0.00 H new ATOM 37 N ARG A 4 -3.364 -0.431 -0.217 1.00 0.00 N ATOM 38 CA ARG A 4 -1.981 -0.607 0.060 1.00 0.00 C ATOM 39 C ARG A 4 -1.474 0.421 1.031 1.00 0.00 C ATOM 40 O ARG A 4 -1.280 1.589 0.681 1.00 0.00 O ATOM 41 CB ARG A 4 -1.121 -0.631 -1.204 1.00 0.00 C ATOM 42 CG ARG A 4 -1.415 -1.796 -2.140 1.00 0.00 C ATOM 43 CD ARG A 4 -0.347 -1.932 -3.211 1.00 0.00 C ATOM 44 NE ARG A 4 -0.680 -2.971 -4.194 1.00 0.00 N ATOM 45 CZ ARG A 4 0.113 -4.001 -4.566 1.00 0.00 C ATOM 46 NH1 ARG A 4 1.291 -4.218 -3.969 1.00 0.00 N ATOM 47 NH2 ARG A 4 -0.292 -4.815 -5.534 1.00 0.00 N ATOM 0 H ARG A 4 -3.604 0.453 -0.666 1.00 0.00 H new ATOM 0 HA ARG A 4 -1.891 -1.589 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.268 0.302 -1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.071 -0.669 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.475 -2.720 -1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.387 -1.650 -2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.222 -0.977 -3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.608 -2.170 -2.742 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.596 -2.910 -4.638 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.604 -3.601 -3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.876 -5.000 -4.263 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.192 -4.660 -5.988 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.297 -5.596 -5.824 1.00 0.00 H new HETATM 61 N ABA A 5 -1.345 -0.007 2.251 1.00 0.00 N HETATM 62 CA ABA A 5 -0.717 0.753 3.303 1.00 0.00 C HETATM 63 C ABA A 5 0.421 -0.098 3.811 1.00 0.00 C HETATM 64 O ABA A 5 0.273 -0.879 4.771 1.00 0.00 O HETATM 65 CB ABA A 5 -1.699 1.095 4.436 1.00 0.00 C HETATM 66 CG ABA A 5 -2.847 1.985 4.009 1.00 0.00 C HETATM 0 HG3 ABA A 5 -3.420 1.489 3.226 1.00 0.00 H new HETATM 0 HG2 ABA A 5 -2.454 2.928 3.629 1.00 0.00 H new HETATM 0 HG1 ABA A 5 -3.494 2.180 4.864 1.00 0.00 H new HETATM 0 HB3 ABA A 5 -1.152 1.586 5.241 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -2.103 0.169 4.844 1.00 0.00 H new HETATM 0 HA ABA A 5 -0.364 1.712 2.924 1.00 0.00 H new ATOM 74 N VAL A 6 1.518 -0.017 3.107 1.00 0.00 N ATOM 75 CA VAL A 6 2.677 -0.821 3.367 1.00 0.00 C ATOM 76 C VAL A 6 3.913 0.050 3.378 1.00 0.00 C ATOM 77 O VAL A 6 3.964 1.069 2.702 1.00 0.00 O ATOM 78 CB VAL A 6 2.857 -1.949 2.293 1.00 0.00 C ATOM 79 CG1 VAL A 6 1.740 -2.974 2.373 1.00 0.00 C ATOM 80 CG2 VAL A 6 2.937 -1.372 0.879 1.00 0.00 C ATOM 0 H VAL A 6 1.631 0.623 2.321 1.00 0.00 H new ATOM 0 HA VAL A 6 2.536 -1.293 4.339 1.00 0.00 H new ATOM 0 HB VAL A 6 3.801 -2.447 2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.896 -3.742 1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.739 -3.435 3.361 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.782 -2.483 2.201 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.062 -2.183 0.162 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.019 -0.828 0.656 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.787 -0.693 0.811 1.00 0.00 H new HETATM 90 N ABA A 7 4.869 -0.323 4.160 1.00 0.00 N HETATM 91 CA ABA A 7 6.116 0.370 4.231 1.00 0.00 C HETATM 92 C ABA A 7 7.236 -0.560 3.769 1.00 0.00 C HETATM 93 O ABA A 7 8.103 -0.985 4.539 1.00 0.00 O HETATM 94 CB ABA A 7 6.351 0.928 5.647 1.00 0.00 C HETATM 95 CG ABA A 7 6.170 -0.075 6.772 1.00 0.00 C HETATM 0 HG3 ABA A 7 6.872 -0.899 6.642 1.00 0.00 H new HETATM 0 HG2 ABA A 7 5.151 -0.461 6.755 1.00 0.00 H new HETATM 0 HG1 ABA A 7 6.357 0.413 7.728 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.668 1.761 5.810 1.00 0.00 H new HETATM 0 HB2 ABA A 7 7.363 1.330 5.699 1.00 0.00 H new HETATM 0 HA ABA A 7 6.101 1.231 3.563 1.00 0.00 H new ATOM 103 N ARG A 8 7.187 -0.907 2.517 1.00 0.00 N ATOM 104 CA ARG A 8 8.154 -1.782 1.944 1.00 0.00 C ATOM 105 C ARG A 8 9.157 -0.946 1.199 1.00 0.00 C ATOM 106 O ARG A 8 8.797 0.051 0.594 1.00 0.00 O ATOM 107 CB ARG A 8 7.492 -2.763 0.965 1.00 0.00 C ATOM 108 CG ARG A 8 6.432 -3.715 1.549 1.00 0.00 C ATOM 109 CD ARG A 8 6.989 -4.665 2.613 1.00 0.00 C ATOM 110 NE ARG A 8 7.160 -4.009 3.921 1.00 0.00 N ATOM 111 CZ ARG A 8 7.921 -4.448 4.932 1.00 0.00 C ATOM 112 NH1 ARG A 8 8.621 -5.578 4.824 1.00 0.00 N ATOM 113 NH2 ARG A 8 7.953 -3.763 6.062 1.00 0.00 N ATOM 0 H ARG A 8 6.470 -0.587 1.866 1.00 0.00 H new ATOM 0 HA ARG A 8 8.634 -2.358 2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.027 -2.185 0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.275 -3.367 0.507 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.626 -3.125 1.985 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.996 -4.302 0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.318 -5.517 2.722 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.949 -5.057 2.278 1.00 0.00 H new ATOM 0 HE ARG A 8 6.651 -3.138 4.071 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.582 -6.122 3.962 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.196 -5.898 5.603 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.402 -2.910 6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.529 -4.087 6.839 1.00 0.00 H new ATOM 127 N ARG A 9 10.401 -1.319 1.278 1.00 0.00 N ATOM 128 CA ARG A 9 11.455 -0.644 0.538 1.00 0.00 C ATOM 129 C ARG A 9 11.196 -0.776 -0.953 1.00 0.00 C ATOM 130 O ARG A 9 11.393 -1.845 -1.537 1.00 0.00 O ATOM 131 CB ARG A 9 12.829 -1.209 0.884 1.00 0.00 C ATOM 132 CG ARG A 9 13.342 -0.831 2.262 1.00 0.00 C ATOM 133 CD ARG A 9 14.634 -1.564 2.576 1.00 0.00 C ATOM 134 NE ARG A 9 14.405 -3.004 2.743 1.00 0.00 N ATOM 135 CZ ARG A 9 15.218 -3.983 2.334 1.00 0.00 C ATOM 136 NH1 ARG A 9 16.353 -3.705 1.690 1.00 0.00 N ATOM 137 NH2 ARG A 9 14.884 -5.246 2.573 1.00 0.00 N ATOM 0 H ARG A 9 10.725 -2.097 1.853 1.00 0.00 H new ATOM 0 HA ARG A 9 11.449 0.409 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.788 -2.296 0.812 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.546 -0.867 0.138 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.508 0.245 2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.590 -1.072 3.014 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.352 -1.399 1.773 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.074 -1.156 3.486 1.00 0.00 H new ATOM 0 HE ARG A 9 13.545 -3.284 3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.610 -2.735 1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.964 -4.462 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.016 -5.460 3.064 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.496 -6.002 2.266 1.00 0.00 H new ATOM 151 N GLY A 10 10.702 0.287 -1.532 1.00 0.00 N ATOM 152 CA GLY A 10 10.364 0.306 -2.922 1.00 0.00 C ATOM 153 C GLY A 10 8.947 0.768 -3.110 1.00 0.00 C ATOM 154 O GLY A 10 8.635 1.470 -4.069 1.00 0.00 O ATOM 0 H GLY A 10 10.524 1.166 -1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.043 0.968 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 10 10.488 -0.690 -3.347 1.00 0.00 H new ATOM 158 N VAL A 11 8.102 0.430 -2.162 1.00 0.00 N ATOM 159 CA VAL A 11 6.703 0.762 -2.222 1.00 0.00 C ATOM 160 C VAL A 11 6.155 1.058 -0.810 1.00 0.00 C ATOM 161 O VAL A 11 5.858 0.157 -0.007 1.00 0.00 O ATOM 162 CB VAL A 11 5.869 -0.336 -2.978 1.00 0.00 C ATOM 163 CG1 VAL A 11 5.989 -1.714 -2.339 1.00 0.00 C ATOM 164 CG2 VAL A 11 4.411 0.067 -3.118 1.00 0.00 C ATOM 0 H VAL A 11 8.371 -0.086 -1.324 1.00 0.00 H new ATOM 0 HA VAL A 11 6.596 1.673 -2.810 1.00 0.00 H new ATOM 0 HB VAL A 11 6.302 -0.409 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.392 -2.430 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.033 -2.028 -2.344 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.628 -1.671 -1.311 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.866 -0.716 -3.645 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.976 0.209 -2.129 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.343 0.998 -3.681 1.00 0.00 H new HETATM 174 N ABA A 12 6.072 2.317 -0.504 1.00 0.00 N HETATM 175 CA ABA A 12 5.585 2.767 0.770 1.00 0.00 C HETATM 176 C ABA A 12 4.253 3.461 0.578 1.00 0.00 C HETATM 177 O ABA A 12 4.043 4.589 1.029 1.00 0.00 O HETATM 178 CB ABA A 12 6.591 3.704 1.455 1.00 0.00 C HETATM 179 CG ABA A 12 7.927 3.062 1.764 1.00 0.00 C HETATM 0 HG3 ABA A 12 8.389 2.720 0.838 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.777 2.213 2.430 1.00 0.00 H new HETATM 0 HG1 ABA A 12 8.578 3.791 2.246 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.154 4.072 2.383 1.00 0.00 H new HETATM 0 HB2 ABA A 12 6.757 4.571 0.815 1.00 0.00 H new HETATM 0 HA ABA A 12 5.454 1.902 1.420 1.00 0.00 H new ATOM 187 N ARG A 13 3.362 2.796 -0.130 1.00 0.00 N ATOM 188 CA ARG A 13 2.045 3.337 -0.385 1.00 0.00 C ATOM 189 C ARG A 13 1.246 3.415 0.896 1.00 0.00 C ATOM 190 O ARG A 13 1.398 2.571 1.788 1.00 0.00 O ATOM 191 CB ARG A 13 1.274 2.525 -1.441 1.00 0.00 C ATOM 192 CG ARG A 13 1.838 2.622 -2.849 1.00 0.00 C ATOM 193 CD ARG A 13 0.996 1.844 -3.854 1.00 0.00 C ATOM 194 NE ARG A 13 -0.384 2.371 -3.959 1.00 0.00 N ATOM 195 CZ ARG A 13 -1.355 1.878 -4.764 1.00 0.00 C ATOM 196 NH1 ARG A 13 -1.090 0.901 -5.625 1.00 0.00 N ATOM 197 NH2 ARG A 13 -2.574 2.414 -4.729 1.00 0.00 N ATOM 0 H ARG A 13 3.528 1.877 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 13 2.186 4.342 -0.784 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.264 1.478 -1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.238 2.863 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.886 3.669 -3.149 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.859 2.240 -2.858 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.473 1.885 -4.833 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.960 0.795 -3.560 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.623 3.173 -3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.148 0.515 -5.684 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.829 0.537 -6.227 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.772 3.191 -4.098 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.310 2.047 -5.333 1.00 0.00 H new HETATM 211 N ABA A 14 0.413 4.412 0.987 1.00 0.00 N HETATM 212 CA ABA A 14 -0.418 4.609 2.149 1.00 0.00 C HETATM 213 C ABA A 14 -1.769 5.145 1.691 1.00 0.00 C HETATM 214 O ABA A 14 -2.150 6.300 1.962 1.00 0.00 O HETATM 215 CB ABA A 14 0.257 5.566 3.150 1.00 0.00 C HETATM 216 CG ABA A 14 -0.462 5.673 4.483 1.00 0.00 C HETATM 0 HG3 ABA A 14 -0.502 4.691 4.954 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -1.476 6.040 4.321 1.00 0.00 H new HETATM 0 HG1 ABA A 14 0.075 6.365 5.132 1.00 0.00 H new HETATM 0 HB3 ABA A 14 0.320 6.558 2.702 1.00 0.00 H new HETATM 0 HB2 ABA A 14 1.279 5.230 3.326 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.563 3.661 2.667 1.00 0.00 H new HETATM 0 H ABA A 14 0.051 4.630 0.058 1.00 0.00 H new ATOM 224 N VAL A 15 -2.467 4.331 0.954 1.00 0.00 N ATOM 225 CA VAL A 15 -3.748 4.703 0.427 1.00 0.00 C ATOM 226 C VAL A 15 -4.644 3.492 0.303 1.00 0.00 C ATOM 227 O VAL A 15 -4.251 2.436 -0.234 1.00 0.00 O ATOM 228 CB VAL A 15 -3.630 5.473 -0.921 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.858 4.674 -1.969 1.00 0.00 C ATOM 230 CG2 VAL A 15 -5.004 5.892 -1.448 1.00 0.00 C ATOM 0 H VAL A 15 -2.164 3.390 0.701 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.207 5.393 1.135 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.059 6.380 -0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.799 5.248 -2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.851 4.471 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.372 3.732 -2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.885 6.427 -2.390 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.618 5.006 -1.609 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.490 6.542 -0.721 1.00 0.00 H new HETATM 240 N ABA A 16 -5.818 3.630 0.821 1.00 0.00 N HETATM 241 CA ABA A 16 -6.771 2.582 0.834 1.00 0.00 C HETATM 242 C ABA A 16 -7.862 2.824 -0.182 1.00 0.00 C HETATM 243 O ABA A 16 -8.917 3.382 0.131 1.00 0.00 O HETATM 244 CB ABA A 16 -7.381 2.409 2.225 1.00 0.00 C HETATM 245 CG ABA A 16 -6.396 1.985 3.286 1.00 0.00 C HETATM 0 HG3 ABA A 16 -5.610 2.735 3.374 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -5.954 1.027 3.010 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -6.911 1.885 4.242 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -8.179 1.668 2.170 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -7.840 3.350 2.527 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.247 1.664 0.568 1.00 0.00 H new ATOM 253 N ARG A 17 -7.602 2.462 -1.405 1.00 0.00 N ATOM 254 CA ARG A 17 -8.641 2.468 -2.389 1.00 0.00 C ATOM 255 C ARG A 17 -9.309 1.138 -2.226 1.00 0.00 C ATOM 256 O ARG A 17 -8.665 0.119 -2.431 1.00 0.00 O ATOM 257 CB ARG A 17 -8.089 2.589 -3.812 1.00 0.00 C ATOM 258 CG ARG A 17 -7.295 3.847 -4.109 1.00 0.00 C ATOM 259 CD ARG A 17 -6.898 3.870 -5.572 1.00 0.00 C ATOM 260 NE ARG A 17 -6.059 5.026 -5.932 1.00 0.00 N ATOM 261 CZ ARG A 17 -5.651 5.295 -7.187 1.00 0.00 C ATOM 262 NH1 ARG A 17 -6.100 4.570 -8.211 1.00 0.00 N ATOM 263 NH2 ARG A 17 -4.811 6.292 -7.416 1.00 0.00 N ATOM 0 H ARG A 17 -6.687 2.162 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.310 3.317 -2.250 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.453 1.726 -4.009 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.924 2.536 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.890 4.728 -3.870 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.405 3.883 -3.481 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.360 2.952 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.799 3.879 -6.185 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.770 5.660 -5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.756 3.807 -8.046 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.787 4.778 -9.159 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.470 6.860 -6.640 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.505 6.492 -8.368 1.00 0.00 H new ATOM 277 N ARG A 18 -10.552 1.125 -1.783 1.00 0.00 N ATOM 278 CA ARG A 18 -11.230 -0.133 -1.511 1.00 0.00 C ATOM 279 C ARG A 18 -11.337 -1.012 -2.754 1.00 0.00 C ATOM 280 O ARG A 18 -12.119 -0.753 -3.681 1.00 0.00 O ATOM 281 CB ARG A 18 -12.565 0.055 -0.790 1.00 0.00 C ATOM 282 CG ARG A 18 -12.410 0.601 0.631 1.00 0.00 C ATOM 283 CD ARG A 18 -13.703 0.503 1.434 1.00 0.00 C ATOM 284 NE ARG A 18 -14.810 1.264 0.846 1.00 0.00 N ATOM 285 CZ ARG A 18 -16.098 1.139 1.193 1.00 0.00 C ATOM 286 NH1 ARG A 18 -16.463 0.287 2.139 1.00 0.00 N ATOM 287 NH2 ARG A 18 -17.015 1.881 0.590 1.00 0.00 N ATOM 0 H ARG A 18 -11.110 1.960 -1.605 1.00 0.00 H new ATOM 0 HA ARG A 18 -10.598 -0.678 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.190 0.736 -1.368 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.087 -0.901 -0.750 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.623 0.050 1.146 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.092 1.643 0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.994 -0.544 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.522 0.863 2.447 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.582 1.940 0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.761 -0.282 2.611 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.446 0.200 2.395 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.739 2.544 -0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.997 1.790 0.850 1.00 0.00 H new TER 301 ARG A 18