USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 150 hydrogens (14 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 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= -0.275 (180deg=-0.275) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.082 -0.342 0.710 1.00 0.00 N ATOM 2 CA GLY A 1 -11.583 -1.605 1.208 1.00 0.00 C ATOM 3 C GLY A 1 -10.903 -2.782 0.538 1.00 0.00 C ATOM 4 O GLY A 1 -11.406 -3.901 0.563 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.571 0.440 1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.426 -1.659 2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.658 -1.662 1.039 1.00 0.00 H new ATOM 8 N VAL A 2 -9.783 -2.518 -0.082 1.00 0.00 N ATOM 9 CA VAL A 2 -9.018 -3.521 -0.766 1.00 0.00 C ATOM 10 C VAL A 2 -7.657 -3.609 -0.113 1.00 0.00 C ATOM 11 O VAL A 2 -6.993 -2.584 0.093 1.00 0.00 O ATOM 12 CB VAL A 2 -8.831 -3.154 -2.278 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.031 -4.216 -3.015 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.175 -2.931 -2.968 1.00 0.00 C ATOM 0 H VAL A 2 -9.372 -1.585 -0.125 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.547 -4.472 -0.705 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.270 -2.220 -2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.921 -3.928 -4.061 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.045 -4.311 -2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.552 -5.171 -2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.009 -2.678 -4.015 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.772 -3.841 -2.905 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.705 -2.115 -2.477 1.00 0.00 H new HETATM 24 N ABA A 3 -7.249 -4.794 0.248 1.00 0.00 N HETATM 25 CA ABA A 3 -5.938 -4.973 0.808 1.00 0.00 C HETATM 26 C ABA A 3 -4.945 -5.041 -0.347 1.00 0.00 C HETATM 27 O ABA A 3 -4.648 -6.121 -0.884 1.00 0.00 O HETATM 28 CB ABA A 3 -5.873 -6.239 1.681 1.00 0.00 C HETATM 29 CG ABA A 3 -4.551 -6.422 2.405 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.374 -5.570 3.061 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.744 -6.492 1.676 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.585 -7.336 2.998 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.055 -7.111 1.053 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.676 -6.202 2.417 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.691 -4.136 1.462 1.00 0.00 H new ATOM 37 N ARG A 4 -4.496 -3.890 -0.766 1.00 0.00 N ATOM 38 CA ARG A 4 -3.564 -3.790 -1.847 1.00 0.00 C ATOM 39 C ARG A 4 -2.225 -3.366 -1.294 1.00 0.00 C ATOM 40 O ARG A 4 -2.152 -2.625 -0.303 1.00 0.00 O ATOM 41 CB ARG A 4 -4.062 -2.848 -2.967 1.00 0.00 C ATOM 42 CG ARG A 4 -4.275 -1.384 -2.589 1.00 0.00 C ATOM 43 CD ARG A 4 -4.701 -0.584 -3.819 1.00 0.00 C ATOM 44 NE ARG A 4 -4.821 0.862 -3.557 1.00 0.00 N ATOM 45 CZ ARG A 4 -4.567 1.830 -4.465 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.260 1.515 -5.723 1.00 0.00 N ATOM 47 NH2 ARG A 4 -4.676 3.109 -4.126 1.00 0.00 N ATOM 0 H ARG A 4 -4.769 -2.994 -0.364 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.461 -4.767 -2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.345 -2.887 -3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.004 -3.241 -3.348 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.037 -1.307 -1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.356 -0.969 -2.175 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.976 -0.743 -4.617 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.658 -0.963 -4.177 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.117 1.152 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.215 0.536 -6.007 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.070 2.252 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.952 3.363 -3.178 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.484 3.837 -4.814 1.00 0.00 H new ATOM 61 N CYS A 5 -1.185 -3.844 -1.874 1.00 0.00 N ATOM 62 CA CYS A 5 0.101 -3.607 -1.326 1.00 0.00 C ATOM 63 C CYS A 5 0.825 -2.520 -2.078 1.00 0.00 C ATOM 64 O CYS A 5 0.750 -2.421 -3.311 1.00 0.00 O ATOM 65 CB CYS A 5 0.906 -4.895 -1.259 1.00 0.00 C ATOM 66 SG CYS A 5 -0.031 -6.314 -0.539 1.00 0.00 S ATOM 0 H CYS A 5 -1.198 -4.402 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.024 -3.251 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.236 -5.160 -2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.803 -4.723 -0.664 1.00 0.00 H new ATOM 71 N VAL A 6 1.487 -1.707 -1.327 1.00 0.00 N ATOM 72 CA VAL A 6 2.227 -0.581 -1.826 1.00 0.00 C ATOM 73 C VAL A 6 3.677 -0.787 -1.403 1.00 0.00 C ATOM 74 O VAL A 6 3.938 -1.497 -0.444 1.00 0.00 O ATOM 75 CB VAL A 6 1.689 0.759 -1.202 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.335 1.982 -1.838 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.166 0.847 -1.296 1.00 0.00 C ATOM 0 H VAL A 6 1.534 -1.805 -0.313 1.00 0.00 H new ATOM 0 HA VAL A 6 2.127 -0.510 -2.909 1.00 0.00 H new ATOM 0 HB VAL A 6 1.966 0.748 -0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.935 2.886 -1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.414 1.944 -1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.120 1.993 -2.906 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.172 1.785 -0.856 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.137 0.807 -2.342 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.281 0.011 -0.757 1.00 0.00 H new ATOM 87 N CYS A 7 4.590 -0.202 -2.095 1.00 0.00 N ATOM 88 CA CYS A 7 5.980 -0.318 -1.768 1.00 0.00 C ATOM 89 C CYS A 7 6.606 1.047 -1.771 1.00 0.00 C ATOM 90 O CYS A 7 6.259 1.899 -2.601 1.00 0.00 O ATOM 91 CB CYS A 7 6.717 -1.263 -2.725 1.00 0.00 C ATOM 92 SG CYS A 7 6.075 -2.985 -2.759 1.00 0.00 S ATOM 0 H CYS A 7 4.399 0.377 -2.912 1.00 0.00 H new ATOM 0 HA CYS A 7 6.065 -0.754 -0.772 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.663 -0.851 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.771 -1.289 -2.447 1.00 0.00 H new ATOM 97 N ARG A 8 7.489 1.269 -0.841 1.00 0.00 N ATOM 98 CA ARG A 8 8.148 2.541 -0.703 1.00 0.00 C ATOM 99 C ARG A 8 9.550 2.304 -0.182 1.00 0.00 C ATOM 100 O ARG A 8 9.717 1.643 0.850 1.00 0.00 O ATOM 101 CB ARG A 8 7.366 3.441 0.272 1.00 0.00 C ATOM 102 CG ARG A 8 7.918 4.853 0.413 1.00 0.00 C ATOM 103 CD ARG A 8 7.787 5.644 -0.881 1.00 0.00 C ATOM 104 NE ARG A 8 8.380 6.979 -0.761 1.00 0.00 N ATOM 105 CZ ARG A 8 8.182 8.001 -1.604 1.00 0.00 C ATOM 106 NH1 ARG A 8 7.357 7.876 -2.639 1.00 0.00 N ATOM 107 NH2 ARG A 8 8.829 9.143 -1.408 1.00 0.00 N ATOM 0 H ARG A 8 7.775 0.572 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 8 8.192 3.042 -1.670 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.330 3.502 -0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.357 2.969 1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.388 5.372 1.211 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.967 4.805 0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.274 5.101 -1.691 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.734 5.736 -1.147 1.00 0.00 H new ATOM 0 HE ARG A 8 8.997 7.144 0.034 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.867 6.995 -2.797 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.214 8.661 -3.275 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.471 9.237 -0.621 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.685 9.927 -2.045 1.00 0.00 H new ATOM 121 N ARG A 9 10.536 2.796 -0.926 1.00 0.00 N ATOM 122 CA ARG A 9 11.965 2.687 -0.595 1.00 0.00 C ATOM 123 C ARG A 9 12.374 1.206 -0.387 1.00 0.00 C ATOM 124 O ARG A 9 13.164 0.859 0.496 1.00 0.00 O ATOM 125 CB ARG A 9 12.312 3.561 0.624 1.00 0.00 C ATOM 126 CG ARG A 9 13.810 3.705 0.899 1.00 0.00 C ATOM 127 CD ARG A 9 14.084 4.459 2.186 1.00 0.00 C ATOM 128 NE ARG A 9 13.695 5.873 2.126 1.00 0.00 N ATOM 129 CZ ARG A 9 13.412 6.623 3.202 1.00 0.00 C ATOM 130 NH1 ARG A 9 13.247 6.048 4.389 1.00 0.00 N ATOM 131 NH2 ARG A 9 13.247 7.942 3.076 1.00 0.00 N ATOM 0 H ARG A 9 10.366 3.295 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 9 12.545 3.064 -1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.886 4.553 0.476 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.833 3.137 1.507 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.265 2.716 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.283 4.226 0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.547 3.976 3.003 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.147 4.392 2.419 1.00 0.00 H new ATOM 0 HE ARG A 9 13.636 6.314 1.208 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.336 5.036 4.482 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.032 6.619 5.207 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.336 8.382 2.160 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.032 8.510 3.896 1.00 0.00 H new ATOM 145 N GLY A 10 11.784 0.335 -1.178 1.00 0.00 N ATOM 146 CA GLY A 10 12.095 -1.064 -1.112 1.00 0.00 C ATOM 147 C GLY A 10 11.309 -1.813 -0.051 1.00 0.00 C ATOM 148 O GLY A 10 11.347 -3.042 0.005 1.00 0.00 O ATOM 0 H GLY A 10 11.082 0.581 -1.877 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.900 -1.517 -2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.160 -1.182 -0.914 1.00 0.00 H new ATOM 152 N VAL A 11 10.582 -1.098 0.780 1.00 0.00 N ATOM 153 CA VAL A 11 9.819 -1.726 1.832 1.00 0.00 C ATOM 154 C VAL A 11 8.390 -1.802 1.376 1.00 0.00 C ATOM 155 O VAL A 11 7.823 -0.797 0.946 1.00 0.00 O ATOM 156 CB VAL A 11 9.904 -0.933 3.167 1.00 0.00 C ATOM 157 CG1 VAL A 11 9.129 -1.634 4.277 1.00 0.00 C ATOM 158 CG2 VAL A 11 11.351 -0.736 3.583 1.00 0.00 C ATOM 0 H VAL A 11 10.504 -0.082 0.746 1.00 0.00 H new ATOM 0 HA VAL A 11 10.227 -2.718 2.025 1.00 0.00 H new ATOM 0 HB VAL A 11 9.450 0.044 3.000 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.208 -1.055 5.197 1.00 0.00 H new ATOM 0 HG12 VAL A 11 8.081 -1.720 3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.544 -2.629 4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 11 11.388 -0.179 4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.826 -1.708 3.720 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.880 -0.180 2.809 1.00 0.00 H new ATOM 168 N CYS A 12 7.811 -2.953 1.441 1.00 0.00 N ATOM 169 CA CYS A 12 6.481 -3.122 0.958 1.00 0.00 C ATOM 170 C CYS A 12 5.514 -3.285 2.099 1.00 0.00 C ATOM 171 O CYS A 12 5.845 -3.869 3.130 1.00 0.00 O ATOM 172 CB CYS A 12 6.393 -4.273 -0.032 1.00 0.00 C ATOM 173 SG CYS A 12 7.352 -4.018 -1.564 1.00 0.00 S ATOM 0 H CYS A 12 8.239 -3.795 1.826 1.00 0.00 H new ATOM 0 HA CYS A 12 6.199 -2.218 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.743 -5.183 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.347 -4.433 -0.294 1.00 0.00 H new ATOM 178 N ARG A 13 4.340 -2.765 1.925 1.00 0.00 N ATOM 179 CA ARG A 13 3.356 -2.764 2.945 1.00 0.00 C ATOM 180 C ARG A 13 1.982 -3.046 2.353 1.00 0.00 C ATOM 181 O ARG A 13 1.611 -2.483 1.324 1.00 0.00 O ATOM 182 CB ARG A 13 3.393 -1.411 3.668 1.00 0.00 C ATOM 183 CG ARG A 13 3.076 -0.187 2.805 1.00 0.00 C ATOM 184 CD ARG A 13 3.091 1.080 3.648 1.00 0.00 C ATOM 185 NE ARG A 13 4.405 1.313 4.270 1.00 0.00 N ATOM 186 CZ ARG A 13 4.622 2.018 5.390 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.605 2.564 6.051 1.00 0.00 N ATOM 188 NH2 ARG A 13 5.860 2.168 5.838 1.00 0.00 N ATOM 0 H ARG A 13 4.040 -2.324 1.055 1.00 0.00 H new ATOM 0 HA ARG A 13 3.565 -3.553 3.668 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.684 -1.443 4.495 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.384 -1.279 4.102 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.806 -0.104 2.000 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.099 -0.308 2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.829 1.934 3.024 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.330 1.008 4.425 1.00 0.00 H new ATOM 0 HE ARG A 13 5.219 0.904 3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.652 2.448 5.707 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.778 3.099 6.902 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.640 1.749 5.332 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.033 2.703 6.689 1.00 0.00 H new ATOM 202 N CYS A 14 1.251 -3.936 2.959 1.00 0.00 N ATOM 203 CA CYS A 14 -0.076 -4.228 2.492 1.00 0.00 C ATOM 204 C CYS A 14 -1.083 -3.482 3.294 1.00 0.00 C ATOM 205 O CYS A 14 -1.252 -3.713 4.503 1.00 0.00 O ATOM 206 CB CYS A 14 -0.362 -5.706 2.443 1.00 0.00 C ATOM 207 SG CYS A 14 0.751 -6.618 1.316 1.00 0.00 S ATOM 0 H CYS A 14 1.548 -4.471 3.775 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.147 -3.885 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.271 -6.121 3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.394 -5.860 2.127 1.00 0.00 H new ATOM 212 N VAL A 15 -1.741 -2.581 2.636 1.00 0.00 N ATOM 213 CA VAL A 15 -2.616 -1.648 3.296 1.00 0.00 C ATOM 214 C VAL A 15 -4.027 -1.776 2.751 1.00 0.00 C ATOM 215 O VAL A 15 -4.226 -1.992 1.551 1.00 0.00 O ATOM 216 CB VAL A 15 -2.115 -0.182 3.086 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.937 0.812 3.888 1.00 0.00 C ATOM 218 CG2 VAL A 15 -0.640 -0.045 3.439 1.00 0.00 C ATOM 0 H VAL A 15 -1.691 -2.466 1.624 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.615 -1.878 4.362 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.242 0.047 2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.559 1.820 3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.980 0.758 3.575 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.863 0.573 4.949 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.323 0.986 3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.489 -0.316 4.484 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.051 -0.707 2.804 1.00 0.00 H new HETATM 228 N ABA A 16 -4.991 -1.672 3.621 1.00 0.00 N HETATM 229 CA ABA A 16 -6.364 -1.704 3.215 1.00 0.00 C HETATM 230 C ABA A 16 -6.759 -0.301 2.774 1.00 0.00 C HETATM 231 O ABA A 16 -6.848 0.634 3.597 1.00 0.00 O HETATM 232 CB ABA A 16 -7.257 -2.203 4.352 1.00 0.00 C HETATM 233 CG ABA A 16 -8.703 -2.408 3.952 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.758 -3.146 3.152 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.122 -1.464 3.604 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -9.272 -2.762 4.812 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.215 -1.488 5.174 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.857 -3.145 4.728 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.494 -2.399 2.385 1.00 0.00 H new ATOM 241 N ARG A 17 -6.906 -0.142 1.483 1.00 0.00 N ATOM 242 CA ARG A 17 -7.270 1.112 0.868 1.00 0.00 C ATOM 243 C ARG A 17 -8.391 0.824 -0.080 1.00 0.00 C ATOM 244 O ARG A 17 -8.309 -0.149 -0.816 1.00 0.00 O ATOM 245 CB ARG A 17 -6.074 1.718 0.104 1.00 0.00 C ATOM 246 CG ARG A 17 -4.845 1.984 0.969 1.00 0.00 C ATOM 247 CD ARG A 17 -3.701 2.602 0.176 1.00 0.00 C ATOM 248 NE ARG A 17 -4.027 3.936 -0.366 1.00 0.00 N ATOM 249 CZ ARG A 17 -3.162 4.723 -1.042 1.00 0.00 C ATOM 250 NH1 ARG A 17 -1.922 4.295 -1.290 1.00 0.00 N ATOM 251 NH2 ARG A 17 -3.532 5.928 -1.452 1.00 0.00 N ATOM 0 H ARG A 17 -6.773 -0.899 0.813 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.570 1.834 1.627 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.795 1.043 -0.705 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.389 2.654 -0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.117 2.650 1.788 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.510 1.049 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.823 2.682 0.818 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.436 1.937 -0.646 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.973 4.289 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.627 3.373 -0.969 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.270 4.890 -1.801 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.475 6.266 -1.257 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.874 6.517 -1.962 1.00 0.00 H new ATOM 265 N ARG A 18 -9.462 1.619 -0.021 1.00 0.00 N ATOM 266 CA ARG A 18 -10.665 1.424 -0.872 1.00 0.00 C ATOM 267 C ARG A 18 -11.364 0.095 -0.494 1.00 0.00 C ATOM 268 O ARG A 18 -12.146 -0.488 -1.246 1.00 0.00 O ATOM 269 CB ARG A 18 -10.270 1.476 -2.359 1.00 0.00 C ATOM 270 CG ARG A 18 -11.388 1.331 -3.378 1.00 0.00 C ATOM 271 CD ARG A 18 -10.811 1.183 -4.769 1.00 0.00 C ATOM 272 NE ARG A 18 -11.836 0.933 -5.772 1.00 0.00 N ATOM 273 CZ ARG A 18 -11.600 0.578 -7.038 1.00 0.00 C ATOM 274 NH1 ARG A 18 -10.357 0.371 -7.459 1.00 0.00 N ATOM 275 NH2 ARG A 18 -12.610 0.410 -7.883 1.00 0.00 N ATOM 0 H ARG A 18 -9.532 2.416 0.611 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.379 2.229 -0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.766 2.425 -2.542 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.540 0.687 -2.543 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.000 0.462 -3.136 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.042 2.202 -3.338 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -10.264 2.089 -5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.092 0.363 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.810 1.037 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.575 0.483 -6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.185 0.100 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.569 0.552 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.427 0.139 -8.849 1.00 0.00 H new TER 289 ARG A 18