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= -0.0618 (180deg=-0.0618) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.153 -0.557 1.151 1.00 0.00 N ATOM 2 CA GLY A 1 -11.620 -1.871 1.457 1.00 0.00 C ATOM 3 C GLY A 1 -10.742 -2.979 0.913 1.00 0.00 C ATOM 4 O GLY A 1 -10.898 -4.137 1.297 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.804 0.146 1.555 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.692 -1.977 2.539 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.627 -1.990 1.057 1.00 0.00 H new ATOM 8 N VAL A 2 -9.809 -2.648 0.040 1.00 0.00 N ATOM 9 CA VAL A 2 -8.993 -3.671 -0.578 1.00 0.00 C ATOM 10 C VAL A 2 -7.579 -3.620 -0.048 1.00 0.00 C ATOM 11 O VAL A 2 -6.938 -2.559 -0.056 1.00 0.00 O ATOM 12 CB VAL A 2 -8.989 -3.545 -2.131 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.142 -4.641 -2.778 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.410 -3.601 -2.671 1.00 0.00 C ATOM 0 H VAL A 2 -9.601 -1.693 -0.253 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.432 -4.635 -0.321 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.547 -2.581 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.161 -4.524 -3.861 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.114 -4.564 -2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.546 -5.618 -2.512 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.390 -3.512 -3.757 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.868 -4.550 -2.393 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.992 -2.781 -2.250 1.00 0.00 H new HETATM 24 N ABA A 3 -7.096 -4.744 0.433 1.00 0.00 N HETATM 25 CA ABA A 3 -5.744 -4.842 0.911 1.00 0.00 C HETATM 26 C ABA A 3 -4.821 -5.044 -0.288 1.00 0.00 C HETATM 27 O ABA A 3 -4.417 -6.156 -0.625 1.00 0.00 O HETATM 28 CB ABA A 3 -5.603 -5.983 1.937 1.00 0.00 C HETATM 29 CG ABA A 3 -4.239 -6.060 2.605 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.041 -5.129 3.136 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.471 -6.217 1.847 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.226 -6.890 3.312 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -5.804 -6.931 1.438 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.365 -5.860 2.707 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.465 -3.923 1.427 1.00 0.00 H new ATOM 37 N ARG A 4 -4.551 -3.961 -0.956 1.00 0.00 N ATOM 38 CA ARG A 4 -3.686 -3.961 -2.094 1.00 0.00 C ATOM 39 C ARG A 4 -2.431 -3.216 -1.719 1.00 0.00 C ATOM 40 O ARG A 4 -2.478 -2.137 -1.103 1.00 0.00 O ATOM 41 CB ARG A 4 -4.403 -3.414 -3.346 1.00 0.00 C ATOM 42 CG ARG A 4 -4.942 -2.000 -3.239 1.00 0.00 C ATOM 43 CD ARG A 4 -5.899 -1.689 -4.386 1.00 0.00 C ATOM 44 NE ARG A 4 -5.306 -1.909 -5.711 1.00 0.00 N ATOM 45 CZ ARG A 4 -5.916 -1.658 -6.877 1.00 0.00 C ATOM 46 NH1 ARG A 4 -7.169 -1.213 -6.898 1.00 0.00 N ATOM 47 NH2 ARG A 4 -5.272 -1.873 -8.017 1.00 0.00 N ATOM 0 H ARG A 4 -4.931 -3.044 -0.722 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.403 -4.976 -2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.708 -3.454 -4.185 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.232 -4.080 -3.586 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.458 -1.875 -2.287 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.115 -1.290 -3.249 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.789 -2.310 -4.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.224 -0.651 -4.308 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.357 -2.281 -5.746 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.671 -1.061 -6.023 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.628 -1.024 -7.789 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.316 -2.228 -8.004 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.733 -1.683 -8.907 1.00 0.00 H new ATOM 61 N CYS A 5 -1.329 -3.782 -2.059 1.00 0.00 N ATOM 62 CA CYS A 5 -0.065 -3.357 -1.528 1.00 0.00 C ATOM 63 C CYS A 5 0.668 -2.389 -2.432 1.00 0.00 C ATOM 64 O CYS A 5 0.344 -2.250 -3.616 1.00 0.00 O ATOM 65 CB CYS A 5 0.783 -4.593 -1.265 1.00 0.00 C ATOM 66 SG CYS A 5 -0.131 -5.959 -0.443 1.00 0.00 S ATOM 0 H CYS A 5 -1.269 -4.559 -2.717 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.252 -2.811 -0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.184 -4.955 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.634 -4.313 -0.644 1.00 0.00 H new ATOM 71 N VAL A 6 1.599 -1.679 -1.844 1.00 0.00 N ATOM 72 CA VAL A 6 2.459 -0.763 -2.553 1.00 0.00 C ATOM 73 C VAL A 6 3.873 -0.841 -1.948 1.00 0.00 C ATOM 74 O VAL A 6 4.023 -0.998 -0.734 1.00 0.00 O ATOM 75 CB VAL A 6 1.897 0.700 -2.493 1.00 0.00 C ATOM 76 CG1 VAL A 6 1.817 1.235 -1.066 1.00 0.00 C ATOM 77 CG2 VAL A 6 2.681 1.645 -3.392 1.00 0.00 C ATOM 0 H VAL A 6 1.784 -1.722 -0.842 1.00 0.00 H new ATOM 0 HA VAL A 6 2.500 -1.045 -3.605 1.00 0.00 H new ATOM 0 HB VAL A 6 0.877 0.652 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.422 2.251 -1.080 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.159 0.598 -0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.813 1.239 -0.623 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.260 2.648 -3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.724 1.667 -3.076 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.622 1.298 -4.424 1.00 0.00 H new ATOM 87 N CYS A 7 4.891 -0.806 -2.773 1.00 0.00 N ATOM 88 CA CYS A 7 6.249 -0.848 -2.266 1.00 0.00 C ATOM 89 C CYS A 7 6.877 0.514 -2.345 1.00 0.00 C ATOM 90 O CYS A 7 6.721 1.235 -3.343 1.00 0.00 O ATOM 91 CB CYS A 7 7.112 -1.886 -2.985 1.00 0.00 C ATOM 92 SG CYS A 7 6.468 -3.605 -2.920 1.00 0.00 S ATOM 0 H CYS A 7 4.812 -0.749 -3.788 1.00 0.00 H new ATOM 0 HA CYS A 7 6.194 -1.156 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.215 -1.591 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.111 -1.871 -2.550 1.00 0.00 H new ATOM 97 N ARG A 8 7.560 0.875 -1.300 1.00 0.00 N ATOM 98 CA ARG A 8 8.193 2.161 -1.191 1.00 0.00 C ATOM 99 C ARG A 8 9.349 2.082 -0.210 1.00 0.00 C ATOM 100 O ARG A 8 9.224 1.457 0.842 1.00 0.00 O ATOM 101 CB ARG A 8 7.166 3.229 -0.769 1.00 0.00 C ATOM 102 CG ARG A 8 6.475 2.969 0.569 1.00 0.00 C ATOM 103 CD ARG A 8 5.446 4.041 0.869 1.00 0.00 C ATOM 104 NE ARG A 8 6.031 5.382 0.812 1.00 0.00 N ATOM 105 CZ ARG A 8 5.361 6.532 0.897 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.078 6.548 1.234 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.995 7.667 0.685 1.00 0.00 N ATOM 0 H ARG A 8 7.697 0.277 -0.485 1.00 0.00 H new ATOM 0 HA ARG A 8 8.591 2.453 -2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.669 4.195 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.404 3.306 -1.545 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.992 1.992 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.218 2.940 1.366 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.627 3.970 0.153 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.021 3.871 1.858 1.00 0.00 H new ATOM 0 HE ARG A 8 7.043 5.442 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.592 5.673 1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.578 7.435 1.295 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.989 7.661 0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.491 8.552 0.748 1.00 0.00 H new ATOM 121 N ARG A 9 10.493 2.650 -0.593 1.00 0.00 N ATOM 122 CA ARG A 9 11.705 2.689 0.244 1.00 0.00 C ATOM 123 C ARG A 9 12.235 1.251 0.525 1.00 0.00 C ATOM 124 O ARG A 9 12.974 0.993 1.488 1.00 0.00 O ATOM 125 CB ARG A 9 11.416 3.487 1.536 1.00 0.00 C ATOM 126 CG ARG A 9 12.599 3.743 2.459 1.00 0.00 C ATOM 127 CD ARG A 9 12.197 4.585 3.660 1.00 0.00 C ATOM 128 NE ARG A 9 11.783 5.941 3.274 1.00 0.00 N ATOM 129 CZ ARG A 9 11.346 6.885 4.128 1.00 0.00 C ATOM 130 NH1 ARG A 9 11.229 6.621 5.428 1.00 0.00 N ATOM 131 NH2 ARG A 9 11.043 8.094 3.678 1.00 0.00 N ATOM 0 H ARG A 9 10.611 3.101 -1.500 1.00 0.00 H new ATOM 0 HA ARG A 9 12.503 3.205 -0.290 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.990 4.450 1.253 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.652 2.954 2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.008 2.792 2.801 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.390 4.250 1.906 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.380 4.094 4.188 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.034 4.647 4.355 1.00 0.00 H new ATOM 0 HE ARG A 9 11.830 6.185 2.285 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.472 5.697 5.785 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.897 7.343 6.067 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.141 8.308 2.686 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.712 8.810 4.324 1.00 0.00 H new ATOM 145 N GLY A 10 11.867 0.319 -0.348 1.00 0.00 N ATOM 146 CA GLY A 10 12.265 -1.058 -0.198 1.00 0.00 C ATOM 147 C GLY A 10 11.360 -1.804 0.759 1.00 0.00 C ATOM 148 O GLY A 10 11.579 -2.987 1.070 1.00 0.00 O ATOM 0 H GLY A 10 11.290 0.504 -1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.249 -1.549 -1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.292 -1.102 0.164 1.00 0.00 H new ATOM 152 N VAL A 11 10.348 -1.121 1.222 1.00 0.00 N ATOM 153 CA VAL A 11 9.407 -1.661 2.144 1.00 0.00 C ATOM 154 C VAL A 11 8.118 -1.879 1.401 1.00 0.00 C ATOM 155 O VAL A 11 7.591 -0.956 0.781 1.00 0.00 O ATOM 156 CB VAL A 11 9.157 -0.683 3.333 1.00 0.00 C ATOM 157 CG1 VAL A 11 8.197 -1.281 4.352 1.00 0.00 C ATOM 158 CG2 VAL A 11 10.468 -0.279 3.998 1.00 0.00 C ATOM 0 H VAL A 11 10.158 -0.154 0.958 1.00 0.00 H new ATOM 0 HA VAL A 11 9.793 -2.594 2.555 1.00 0.00 H new ATOM 0 HB VAL A 11 8.693 0.215 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.045 -0.574 5.167 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.242 -1.492 3.872 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.616 -2.206 4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.262 0.403 4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.972 -1.167 4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.108 0.217 3.268 1.00 0.00 H new ATOM 168 N CYS A 12 7.636 -3.071 1.404 1.00 0.00 N ATOM 169 CA CYS A 12 6.397 -3.324 0.771 1.00 0.00 C ATOM 170 C CYS A 12 5.316 -3.288 1.806 1.00 0.00 C ATOM 171 O CYS A 12 5.333 -4.046 2.782 1.00 0.00 O ATOM 172 CB CYS A 12 6.429 -4.607 -0.042 1.00 0.00 C ATOM 173 SG CYS A 12 7.573 -4.531 -1.474 1.00 0.00 S ATOM 0 H CYS A 12 8.080 -3.881 1.836 1.00 0.00 H new ATOM 0 HA CYS A 12 6.185 -2.546 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.724 -5.432 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.423 -4.827 -0.401 1.00 0.00 H new ATOM 178 N ARG A 13 4.406 -2.386 1.622 1.00 0.00 N ATOM 179 CA ARG A 13 3.408 -2.111 2.589 1.00 0.00 C ATOM 180 C ARG A 13 2.049 -2.448 2.044 1.00 0.00 C ATOM 181 O ARG A 13 1.628 -1.919 1.005 1.00 0.00 O ATOM 182 CB ARG A 13 3.485 -0.632 2.968 1.00 0.00 C ATOM 183 CG ARG A 13 2.574 -0.230 4.111 1.00 0.00 C ATOM 184 CD ARG A 13 2.703 1.244 4.427 1.00 0.00 C ATOM 185 NE ARG A 13 2.015 1.598 5.674 1.00 0.00 N ATOM 186 CZ ARG A 13 2.095 2.794 6.274 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.651 3.821 5.648 1.00 0.00 N ATOM 188 NH2 ARG A 13 1.584 2.971 7.481 1.00 0.00 N ATOM 0 H ARG A 13 4.340 -1.814 0.780 1.00 0.00 H new ATOM 0 HA ARG A 13 3.574 -2.722 3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.513 -0.392 3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.236 -0.032 2.093 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.540 -0.459 3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.818 -0.816 4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.758 1.507 4.507 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.290 1.829 3.605 1.00 0.00 H new ATOM 0 HE ARG A 13 1.435 0.884 6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.021 3.704 4.705 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.709 4.729 6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.126 2.195 7.960 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.648 3.883 7.933 1.00 0.00 H new ATOM 202 N CYS A 14 1.388 -3.351 2.687 1.00 0.00 N ATOM 203 CA CYS A 14 0.067 -3.684 2.304 1.00 0.00 C ATOM 204 C CYS A 14 -0.904 -2.828 3.051 1.00 0.00 C ATOM 205 O CYS A 14 -0.921 -2.807 4.290 1.00 0.00 O ATOM 206 CB CYS A 14 -0.225 -5.155 2.473 1.00 0.00 C ATOM 207 SG CYS A 14 0.760 -6.209 1.364 1.00 0.00 S ATOM 0 H CYS A 14 1.749 -3.873 3.486 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.042 -3.483 1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.029 -5.442 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.284 -5.333 2.288 1.00 0.00 H new ATOM 212 N VAL A 15 -1.681 -2.106 2.316 1.00 0.00 N ATOM 213 CA VAL A 15 -2.589 -1.160 2.873 1.00 0.00 C ATOM 214 C VAL A 15 -4.000 -1.553 2.506 1.00 0.00 C ATOM 215 O VAL A 15 -4.279 -1.837 1.338 1.00 0.00 O ATOM 216 CB VAL A 15 -2.305 0.269 2.315 1.00 0.00 C ATOM 217 CG1 VAL A 15 -3.235 1.302 2.921 1.00 0.00 C ATOM 218 CG2 VAL A 15 -0.852 0.671 2.535 1.00 0.00 C ATOM 0 H VAL A 15 -1.704 -2.157 1.298 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.463 -1.151 3.956 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.493 0.234 1.242 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.006 2.284 2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.268 1.042 2.689 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.100 1.323 4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.687 1.671 2.135 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.631 0.666 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.198 -0.036 2.025 1.00 0.00 H new HETATM 228 N ABA A 16 -4.860 -1.641 3.488 1.00 0.00 N HETATM 229 CA ABA A 16 -6.257 -1.842 3.233 1.00 0.00 C HETATM 230 C ABA A 16 -6.824 -0.499 2.822 1.00 0.00 C HETATM 231 O ABA A 16 -7.143 0.352 3.663 1.00 0.00 O HETATM 232 CB ABA A 16 -6.981 -2.391 4.466 1.00 0.00 C HETATM 233 CG ABA A 16 -8.438 -2.723 4.209 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.506 -3.478 3.426 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -8.966 -1.823 3.893 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -8.890 -3.107 5.123 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -6.919 -1.659 5.271 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.467 -3.288 4.811 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.398 -2.582 2.445 1.00 0.00 H new ATOM 241 N ARG A 17 -6.886 -0.297 1.549 1.00 0.00 N ATOM 242 CA ARG A 17 -7.294 0.941 0.985 1.00 0.00 C ATOM 243 C ARG A 17 -8.516 0.770 0.117 1.00 0.00 C ATOM 244 O ARG A 17 -8.542 -0.056 -0.814 1.00 0.00 O ATOM 245 CB ARG A 17 -6.110 1.638 0.293 1.00 0.00 C ATOM 246 CG ARG A 17 -5.240 0.732 -0.568 1.00 0.00 C ATOM 247 CD ARG A 17 -3.960 1.451 -0.950 1.00 0.00 C ATOM 248 NE ARG A 17 -3.040 0.620 -1.745 1.00 0.00 N ATOM 249 CZ ARG A 17 -2.244 1.103 -2.715 1.00 0.00 C ATOM 250 NH1 ARG A 17 -2.298 2.387 -3.035 1.00 0.00 N ATOM 251 NH2 ARG A 17 -1.409 0.306 -3.364 1.00 0.00 N ATOM 0 H ARG A 17 -6.648 -1.007 0.857 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.607 1.616 1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.497 2.444 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.483 2.099 1.056 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.004 -0.183 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.784 0.438 -1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.210 2.348 -1.517 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.451 1.779 -0.043 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.005 -0.380 -1.548 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.943 3.008 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.695 2.755 -3.771 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.365 -0.686 -3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.810 0.684 -4.098 1.00 0.00 H new ATOM 265 N ARG A 18 -9.544 1.503 0.491 1.00 0.00 N ATOM 266 CA ARG A 18 -10.859 1.457 -0.110 1.00 0.00 C ATOM 267 C ARG A 18 -11.429 0.037 0.012 1.00 0.00 C ATOM 268 O ARG A 18 -12.056 -0.511 -0.897 1.00 0.00 O ATOM 269 CB ARG A 18 -10.867 2.010 -1.548 1.00 0.00 C ATOM 270 CG ARG A 18 -12.262 2.190 -2.154 1.00 0.00 C ATOM 271 CD ARG A 18 -13.137 3.077 -1.273 1.00 0.00 C ATOM 272 NE ARG A 18 -14.521 3.139 -1.733 1.00 0.00 N ATOM 273 CZ ARG A 18 -15.563 3.463 -0.958 1.00 0.00 C ATOM 274 NH1 ARG A 18 -15.362 3.882 0.290 1.00 0.00 N ATOM 275 NH2 ARG A 18 -16.789 3.399 -1.441 1.00 0.00 N ATOM 0 H ARG A 18 -9.482 2.176 1.255 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.524 2.125 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.355 2.972 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.292 1.338 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.176 2.631 -3.147 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.736 1.216 -2.278 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.115 2.701 -0.250 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.720 4.084 -1.251 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.707 2.920 -2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.413 3.956 0.656 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.157 4.129 0.879 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.943 3.103 -2.405 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -17.583 3.646 -0.851 1.00 0.00 H new TER 289 ARG A 18