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 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 14 ABA H : A 14 ABA N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.18 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.309 -1.279 -0.017 1.00 0.00 N ATOM 2 CA GLY A 1 -12.673 -2.355 -0.896 1.00 0.00 C ATOM 3 C GLY A 1 -11.548 -2.803 -1.803 1.00 0.00 C ATOM 4 O GLY A 1 -11.753 -3.659 -2.678 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.125 -1.023 0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.007 -3.204 -0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.519 -2.043 -1.508 1.00 0.00 H new ATOM 8 N VAL A 2 -10.367 -2.250 -1.623 1.00 0.00 N ATOM 9 CA VAL A 2 -9.250 -2.616 -2.455 1.00 0.00 C ATOM 10 C VAL A 2 -7.963 -2.756 -1.632 1.00 0.00 C ATOM 11 O VAL A 2 -7.678 -1.948 -0.740 1.00 0.00 O ATOM 12 CB VAL A 2 -9.064 -1.612 -3.651 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.833 -0.182 -3.172 1.00 0.00 C ATOM 14 CG2 VAL A 2 -7.950 -2.058 -4.596 1.00 0.00 C ATOM 0 H VAL A 2 -10.160 -1.550 -0.911 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.471 -3.592 -2.886 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.000 -1.620 -4.210 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.710 0.475 -4.033 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.689 0.147 -2.584 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.934 -0.145 -2.556 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.853 -1.338 -5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.010 -2.116 -4.048 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.192 -3.038 -5.006 1.00 0.00 H new ATOM 24 N CYS A 3 -7.227 -3.803 -1.894 1.00 0.00 N ATOM 25 CA CYS A 3 -5.963 -4.026 -1.252 1.00 0.00 C ATOM 26 C CYS A 3 -4.866 -3.418 -2.094 1.00 0.00 C ATOM 27 O CYS A 3 -4.487 -3.944 -3.151 1.00 0.00 O ATOM 28 CB CYS A 3 -5.738 -5.515 -0.974 1.00 0.00 C ATOM 29 SG CYS A 3 -7.027 -6.266 0.099 1.00 0.00 S ATOM 0 H CYS A 3 -7.490 -4.527 -2.562 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.954 -3.536 -0.278 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.708 -6.052 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.764 -5.645 -0.503 1.00 0.00 H new ATOM 34 N ARG A 4 -4.370 -2.306 -1.623 1.00 0.00 N ATOM 35 CA ARG A 4 -3.394 -1.524 -2.324 1.00 0.00 C ATOM 36 C ARG A 4 -2.021 -1.893 -1.849 1.00 0.00 C ATOM 37 O ARG A 4 -1.688 -1.700 -0.680 1.00 0.00 O ATOM 38 CB ARG A 4 -3.643 -0.028 -2.073 1.00 0.00 C ATOM 39 CG ARG A 4 -4.974 0.492 -2.612 1.00 0.00 C ATOM 40 CD ARG A 4 -4.998 0.491 -4.137 1.00 0.00 C ATOM 41 NE ARG A 4 -3.987 1.403 -4.696 1.00 0.00 N ATOM 42 CZ ARG A 4 -3.428 1.309 -5.909 1.00 0.00 C ATOM 43 NH1 ARG A 4 -3.698 0.275 -6.697 1.00 0.00 N ATOM 44 NH2 ARG A 4 -2.577 2.245 -6.317 1.00 0.00 N ATOM 0 H ARG A 4 -4.640 -1.912 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.475 -1.724 -3.392 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.602 0.159 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.833 0.543 -2.527 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.788 -0.127 -2.234 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.146 1.504 -2.245 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.819 -0.520 -4.503 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.988 0.786 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.685 2.178 -4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.336 -0.455 -6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.268 0.211 -7.620 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.352 3.031 -5.707 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.149 2.177 -7.240 1.00 0.00 H new HETATM 58 N ABA A 5 -1.250 -2.463 -2.734 1.00 0.00 N HETATM 59 CA ABA A 5 0.105 -2.837 -2.435 1.00 0.00 C HETATM 60 C ABA A 5 1.021 -1.703 -2.840 1.00 0.00 C HETATM 61 O ABA A 5 1.325 -1.525 -4.026 1.00 0.00 O HETATM 62 CB ABA A 5 0.488 -4.125 -3.178 1.00 0.00 C HETATM 63 CG ABA A 5 1.880 -4.636 -2.849 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.947 -4.848 -1.782 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.618 -3.879 -3.116 1.00 0.00 H new HETATM 0 HG1 ABA A 5 2.076 -5.548 -3.413 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.422 -3.947 -4.251 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.239 -4.901 -2.938 1.00 0.00 H new HETATM 0 HA ABA A 5 0.203 -3.027 -1.366 1.00 0.00 H new ATOM 71 N VAL A 6 1.395 -0.910 -1.885 1.00 0.00 N ATOM 72 CA VAL A 6 2.284 0.192 -2.130 1.00 0.00 C ATOM 73 C VAL A 6 3.675 -0.299 -1.829 1.00 0.00 C ATOM 74 O VAL A 6 3.885 -0.975 -0.833 1.00 0.00 O ATOM 75 CB VAL A 6 1.986 1.388 -1.197 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.744 2.639 -1.629 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.490 1.651 -1.055 1.00 0.00 C ATOM 0 H VAL A 6 1.096 -1.004 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 6 2.165 0.530 -3.160 1.00 0.00 H new ATOM 0 HB VAL A 6 2.349 1.115 -0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.510 3.459 -0.950 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.816 2.442 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.449 2.911 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.331 2.500 -0.390 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.065 1.872 -2.034 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.003 0.769 -0.639 1.00 0.00 H new HETATM 87 N ABA A 7 4.592 0.017 -2.656 1.00 0.00 N HETATM 88 CA ABA A 7 5.934 -0.440 -2.470 1.00 0.00 C HETATM 89 C ABA A 7 6.838 0.736 -2.199 1.00 0.00 C HETATM 90 O ABA A 7 7.183 1.499 -3.102 1.00 0.00 O HETATM 91 CB ABA A 7 6.422 -1.247 -3.674 1.00 0.00 C HETATM 92 CG ABA A 7 7.786 -1.867 -3.464 1.00 0.00 C HETATM 0 HG3 ABA A 7 7.751 -2.542 -2.609 1.00 0.00 H new HETATM 0 HG2 ABA A 7 8.518 -1.081 -3.277 1.00 0.00 H new HETATM 0 HG1 ABA A 7 8.073 -2.425 -4.355 1.00 0.00 H new HETATM 0 HB3 ABA A 7 6.456 -0.597 -4.549 1.00 0.00 H new HETATM 0 HB2 ABA A 7 5.701 -2.036 -3.891 1.00 0.00 H new HETATM 0 HA ABA A 7 5.957 -1.108 -1.609 1.00 0.00 H new ATOM 100 N ARG A 8 7.197 0.904 -0.960 1.00 0.00 N ATOM 101 CA ARG A 8 8.057 1.983 -0.576 1.00 0.00 C ATOM 102 C ARG A 8 9.482 1.494 -0.436 1.00 0.00 C ATOM 103 O ARG A 8 9.936 1.142 0.659 1.00 0.00 O ATOM 104 CB ARG A 8 7.575 2.687 0.698 1.00 0.00 C ATOM 105 CG ARG A 8 6.202 3.358 0.576 1.00 0.00 C ATOM 106 CD ARG A 8 6.132 4.331 -0.607 1.00 0.00 C ATOM 107 NE ARG A 8 7.212 5.335 -0.594 1.00 0.00 N ATOM 108 CZ ARG A 8 7.091 6.618 -0.978 1.00 0.00 C ATOM 109 NH1 ARG A 8 5.906 7.117 -1.301 1.00 0.00 N ATOM 110 NH2 ARG A 8 8.168 7.402 -1.028 1.00 0.00 N ATOM 0 H ARG A 8 6.904 0.301 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 8 8.024 2.730 -1.369 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.538 1.959 1.508 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.309 3.441 0.981 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.435 2.592 0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.979 3.894 1.498 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.180 3.766 -1.538 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.169 4.842 -0.594 1.00 0.00 H new ATOM 0 HE ARG A 8 8.129 5.030 -0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.075 6.526 -1.259 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.825 8.092 -1.591 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.083 7.029 -0.775 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.077 8.375 -1.319 1.00 0.00 H new ATOM 124 N ARG A 9 10.152 1.434 -1.572 1.00 0.00 N ATOM 125 CA ARG A 9 11.546 1.027 -1.695 1.00 0.00 C ATOM 126 C ARG A 9 11.749 -0.372 -1.102 1.00 0.00 C ATOM 127 O ARG A 9 12.495 -0.567 -0.149 1.00 0.00 O ATOM 128 CB ARG A 9 12.482 2.070 -1.043 1.00 0.00 C ATOM 129 CG ARG A 9 13.938 1.960 -1.462 1.00 0.00 C ATOM 130 CD ARG A 9 14.087 2.200 -2.955 1.00 0.00 C ATOM 131 NE ARG A 9 15.480 2.200 -3.392 1.00 0.00 N ATOM 132 CZ ARG A 9 15.870 2.109 -4.674 1.00 0.00 C ATOM 133 NH1 ARG A 9 14.961 1.955 -5.648 1.00 0.00 N ATOM 134 NH2 ARG A 9 17.157 2.167 -4.979 1.00 0.00 N ATOM 0 H ARG A 9 9.729 1.675 -2.468 1.00 0.00 H new ATOM 0 HA ARG A 9 11.805 0.978 -2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.121 3.068 -1.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.420 1.968 0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.536 2.686 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.321 0.972 -1.207 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.541 1.429 -3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.630 3.156 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 9 16.204 2.274 -2.677 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.969 1.907 -5.417 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.262 1.886 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.851 2.281 -4.241 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.454 2.098 -5.952 1.00 0.00 H new ATOM 148 N GLY A 10 11.038 -1.321 -1.646 1.00 0.00 N ATOM 149 CA GLY A 10 11.132 -2.682 -1.180 1.00 0.00 C ATOM 150 C GLY A 10 10.006 -3.041 -0.242 1.00 0.00 C ATOM 151 O GLY A 10 9.526 -4.169 -0.252 1.00 0.00 O ATOM 0 H GLY A 10 10.384 -1.179 -2.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.121 -3.359 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.086 -2.826 -0.672 1.00 0.00 H new ATOM 155 N VAL A 11 9.576 -2.078 0.550 1.00 0.00 N ATOM 156 CA VAL A 11 8.511 -2.279 1.519 1.00 0.00 C ATOM 157 C VAL A 11 7.166 -2.384 0.818 1.00 0.00 C ATOM 158 O VAL A 11 6.568 -1.374 0.448 1.00 0.00 O ATOM 159 CB VAL A 11 8.456 -1.125 2.557 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.339 -1.356 3.562 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.786 -0.982 3.272 1.00 0.00 C ATOM 0 H VAL A 11 9.955 -1.131 0.541 1.00 0.00 H new ATOM 0 HA VAL A 11 8.726 -3.209 2.045 1.00 0.00 H new ATOM 0 HB VAL A 11 8.251 -0.199 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.319 -0.535 4.279 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.384 -1.404 3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.512 -2.294 4.089 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.725 -0.168 3.994 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.022 -1.911 3.791 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.568 -0.764 2.545 1.00 0.00 H new HETATM 171 N ABA A 12 6.719 -3.594 0.621 1.00 0.00 N HETATM 172 CA ABA A 12 5.440 -3.849 0.009 1.00 0.00 C HETATM 173 C ABA A 12 4.362 -3.821 1.073 1.00 0.00 C HETATM 174 O ABA A 12 4.078 -4.831 1.734 1.00 0.00 O HETATM 175 CB ABA A 12 5.445 -5.186 -0.730 1.00 0.00 C HETATM 176 CG ABA A 12 6.420 -5.244 -1.883 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.431 -5.076 -1.513 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.168 -4.474 -2.612 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.365 -6.224 -2.357 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.441 -5.387 -1.105 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.686 -5.980 -0.023 1.00 0.00 H new HETATM 0 HA ABA A 12 5.235 -3.072 -0.727 1.00 0.00 H new ATOM 184 N ARG A 13 3.808 -2.668 1.260 1.00 0.00 N ATOM 185 CA ARG A 13 2.785 -2.426 2.226 1.00 0.00 C ATOM 186 C ARG A 13 1.433 -2.554 1.545 1.00 0.00 C ATOM 187 O ARG A 13 1.000 -1.654 0.821 1.00 0.00 O ATOM 188 CB ARG A 13 2.982 -1.020 2.835 1.00 0.00 C ATOM 189 CG ARG A 13 1.926 -0.591 3.852 1.00 0.00 C ATOM 190 CD ARG A 13 1.826 -1.559 5.019 1.00 0.00 C ATOM 191 NE ARG A 13 3.072 -1.665 5.787 1.00 0.00 N ATOM 192 CZ ARG A 13 3.424 -2.745 6.501 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.691 -3.864 6.428 1.00 0.00 N ATOM 194 NH2 ARG A 13 4.516 -2.712 7.260 1.00 0.00 N ATOM 0 H ARG A 13 4.064 -1.838 0.725 1.00 0.00 H new ATOM 0 HA ARG A 13 2.836 -3.154 3.036 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.960 -0.985 3.315 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.999 -0.291 2.025 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.168 0.403 4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.957 -0.518 3.358 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.023 -1.237 5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.553 -2.545 4.643 1.00 0.00 H new ATOM 0 HE ARG A 13 3.710 -0.869 5.777 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.865 -3.895 5.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.958 -4.685 6.971 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.085 -1.866 7.299 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.784 -3.532 7.803 1.00 0.00 H new HETATM 208 N ABA A 14 0.805 -3.686 1.730 1.00 0.00 N HETATM 209 CA ABA A 14 -0.482 -3.948 1.139 1.00 0.00 C HETATM 210 C ABA A 14 -1.565 -3.706 2.170 1.00 0.00 C HETATM 211 O ABA A 14 -1.727 -4.480 3.124 1.00 0.00 O HETATM 212 CB ABA A 14 -0.547 -5.380 0.584 1.00 0.00 C HETATM 213 CG ABA A 14 -1.839 -5.706 -0.142 1.00 0.00 C HETATM 0 HG3 ABA A 14 -1.962 -5.029 -0.987 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -2.680 -5.589 0.542 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -1.804 -6.734 -0.502 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.418 -6.083 1.407 1.00 0.00 H new HETATM 0 HB2 ABA A 14 0.289 -5.532 -0.099 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.639 -3.270 0.300 1.00 0.00 H new ATOM 221 N VAL A 15 -2.268 -2.621 2.009 1.00 0.00 N ATOM 222 CA VAL A 15 -3.312 -2.243 2.934 1.00 0.00 C ATOM 223 C VAL A 15 -4.662 -2.389 2.234 1.00 0.00 C ATOM 224 O VAL A 15 -4.816 -1.973 1.083 1.00 0.00 O ATOM 225 CB VAL A 15 -3.143 -0.769 3.410 1.00 0.00 C ATOM 226 CG1 VAL A 15 -4.069 -0.456 4.568 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.705 -0.471 3.790 1.00 0.00 C ATOM 0 H VAL A 15 -2.138 -1.970 1.235 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.254 -2.892 3.808 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.413 -0.127 2.572 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.927 0.580 4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.103 -0.604 4.257 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.843 -1.118 5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.622 0.565 4.117 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.398 -1.133 4.600 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.060 -0.631 2.926 1.00 0.00 H new ATOM 237 N CYS A 16 -5.610 -2.989 2.897 1.00 0.00 N ATOM 238 CA CYS A 16 -6.933 -3.162 2.336 1.00 0.00 C ATOM 239 C CYS A 16 -7.852 -2.088 2.852 1.00 0.00 C ATOM 240 O CYS A 16 -8.269 -2.109 4.012 1.00 0.00 O ATOM 241 CB CYS A 16 -7.472 -4.559 2.624 1.00 0.00 C ATOM 242 SG CYS A 16 -6.393 -5.911 2.009 1.00 0.00 S ATOM 0 H CYS A 16 -5.496 -3.372 3.835 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.874 -3.064 1.252 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.604 -4.673 3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.458 -4.659 2.170 1.00 0.00 H new ATOM 247 N ARG A 17 -8.128 -1.126 1.996 1.00 0.00 N ATOM 248 CA ARG A 17 -8.947 0.009 2.342 1.00 0.00 C ATOM 249 C ARG A 17 -9.958 0.238 1.259 1.00 0.00 C ATOM 250 O ARG A 17 -9.649 0.064 0.083 1.00 0.00 O ATOM 251 CB ARG A 17 -8.112 1.303 2.462 1.00 0.00 C ATOM 252 CG ARG A 17 -7.006 1.303 3.508 1.00 0.00 C ATOM 253 CD ARG A 17 -7.535 0.944 4.886 1.00 0.00 C ATOM 254 NE ARG A 17 -8.630 1.811 5.311 1.00 0.00 N ATOM 255 CZ ARG A 17 -9.667 1.414 6.054 1.00 0.00 C ATOM 256 NH1 ARG A 17 -9.706 0.165 6.536 1.00 0.00 N ATOM 257 NH2 ARG A 17 -10.643 2.268 6.334 1.00 0.00 N ATOM 0 H ARG A 17 -7.786 -1.113 1.035 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.417 -0.211 3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.663 1.511 1.491 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.790 2.127 2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.232 0.592 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.538 2.287 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.877 -0.091 4.881 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.723 1.008 5.611 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.601 2.788 5.020 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -8.944 -0.483 6.336 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.498 -0.138 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.600 3.224 5.982 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.436 1.968 6.901 1.00 0.00 H new ATOM 271 N ARG A 18 -11.174 0.561 1.660 1.00 0.00 N ATOM 272 CA ARG A 18 -12.230 1.024 0.750 1.00 0.00 C ATOM 273 C ARG A 18 -12.628 -0.041 -0.302 1.00 0.00 C ATOM 274 O ARG A 18 -13.229 0.261 -1.329 1.00 0.00 O ATOM 275 CB ARG A 18 -11.765 2.354 0.117 1.00 0.00 C ATOM 276 CG ARG A 18 -12.814 3.174 -0.605 1.00 0.00 C ATOM 277 CD ARG A 18 -12.249 4.543 -0.922 1.00 0.00 C ATOM 278 NE ARG A 18 -11.845 5.238 0.314 1.00 0.00 N ATOM 279 CZ ARG A 18 -10.736 5.978 0.467 1.00 0.00 C ATOM 280 NH1 ARG A 18 -9.917 6.180 -0.560 1.00 0.00 N ATOM 281 NH2 ARG A 18 -10.463 6.516 1.650 1.00 0.00 N ATOM 0 H ARG A 18 -11.469 0.512 2.635 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.147 1.194 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.334 2.972 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.964 2.132 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.116 2.671 -1.524 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.706 3.271 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.391 4.443 -1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.995 5.136 -1.452 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.461 5.149 1.122 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.130 5.772 -1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.075 6.743 -0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.095 6.366 2.437 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -9.621 7.079 1.772 1.00 0.00 H new TER 295 ARG A 18