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= -0.188 (180deg=-0.188) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.266 -0.611 0.945 1.00 0.00 N ATOM 2 CA GLY A 1 -11.735 -1.966 1.097 1.00 0.00 C ATOM 3 C GLY A 1 -10.899 -2.983 0.339 1.00 0.00 C ATOM 4 O GLY A 1 -11.207 -4.183 0.354 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.879 0.031 1.486 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.737 -2.225 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.767 -2.026 0.752 1.00 0.00 H new ATOM 8 N VAL A 2 -9.859 -2.521 -0.322 1.00 0.00 N ATOM 9 CA VAL A 2 -8.976 -3.396 -1.075 1.00 0.00 C ATOM 10 C VAL A 2 -7.621 -3.472 -0.395 1.00 0.00 C ATOM 11 O VAL A 2 -6.957 -2.450 -0.209 1.00 0.00 O ATOM 12 CB VAL A 2 -8.796 -2.911 -2.549 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.840 -3.813 -3.319 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.136 -2.854 -3.257 1.00 0.00 C ATOM 0 H VAL A 2 -9.600 -1.535 -0.355 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.435 -4.384 -1.101 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.366 -1.910 -2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.738 -3.447 -4.341 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.865 -3.809 -2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.233 -4.830 -3.336 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.991 -2.514 -4.283 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.586 -3.847 -3.264 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.794 -2.160 -2.734 1.00 0.00 H new HETATM 24 N ABA A 3 -7.231 -4.665 0.012 1.00 0.00 N HETATM 25 CA ABA A 3 -5.939 -4.885 0.625 1.00 0.00 C HETATM 26 C ABA A 3 -4.889 -4.947 -0.471 1.00 0.00 C HETATM 27 O ABA A 3 -4.634 -6.003 -1.067 1.00 0.00 O HETATM 28 CB ABA A 3 -5.944 -6.175 1.461 1.00 0.00 C HETATM 29 CG ABA A 3 -4.657 -6.419 2.230 1.00 0.00 C HETATM 0 HG3 ABA A 3 -4.482 -5.592 2.918 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -3.824 -6.493 1.531 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -4.741 -7.348 2.794 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -6.127 -7.023 0.801 1.00 0.00 H new HETATM 0 HB2 ABA A 3 -6.774 -6.135 2.166 1.00 0.00 H new HETATM 0 HA ABA A 3 -5.708 -4.064 1.303 1.00 0.00 H new ATOM 37 N ARG A 4 -4.321 -3.824 -0.764 1.00 0.00 N ATOM 38 CA ARG A 4 -3.342 -3.716 -1.802 1.00 0.00 C ATOM 39 C ARG A 4 -2.010 -3.404 -1.173 1.00 0.00 C ATOM 40 O ARG A 4 -1.941 -2.694 -0.163 1.00 0.00 O ATOM 41 CB ARG A 4 -3.745 -2.613 -2.795 1.00 0.00 C ATOM 42 CG ARG A 4 -2.779 -2.440 -3.957 1.00 0.00 C ATOM 43 CD ARG A 4 -3.227 -1.343 -4.902 1.00 0.00 C ATOM 44 NE ARG A 4 -2.271 -1.165 -6.002 1.00 0.00 N ATOM 45 CZ ARG A 4 -2.487 -0.450 -7.109 1.00 0.00 C ATOM 46 NH1 ARG A 4 -3.652 0.176 -7.295 1.00 0.00 N ATOM 47 NH2 ARG A 4 -1.537 -0.380 -8.033 1.00 0.00 N ATOM 0 H ARG A 4 -4.523 -2.945 -0.287 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.274 -4.655 -2.352 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.735 -2.839 -3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.824 -1.667 -2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.786 -2.206 -3.573 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.696 -3.379 -4.504 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.209 -1.587 -5.307 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.332 -0.407 -4.353 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.366 -1.626 -5.913 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.385 0.110 -6.589 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.809 0.720 -8.143 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.653 -0.869 -7.894 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.691 0.163 -8.883 1.00 0.00 H new ATOM 61 N CYS A 5 -0.969 -3.938 -1.705 1.00 0.00 N ATOM 62 CA CYS A 5 0.310 -3.653 -1.164 1.00 0.00 C ATOM 63 C CYS A 5 0.996 -2.621 -2.020 1.00 0.00 C ATOM 64 O CYS A 5 0.822 -2.588 -3.243 1.00 0.00 O ATOM 65 CB CYS A 5 1.164 -4.908 -1.003 1.00 0.00 C ATOM 66 SG CYS A 5 0.346 -6.273 -0.088 1.00 0.00 S ATOM 0 H CYS A 5 -0.977 -4.569 -2.507 1.00 0.00 H new ATOM 0 HA CYS A 5 0.176 -3.251 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.447 -5.269 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.085 -4.641 -0.485 1.00 0.00 H new ATOM 71 N VAL A 6 1.716 -1.768 -1.381 1.00 0.00 N ATOM 72 CA VAL A 6 2.428 -0.706 -2.032 1.00 0.00 C ATOM 73 C VAL A 6 3.874 -0.729 -1.565 1.00 0.00 C ATOM 74 O VAL A 6 4.146 -0.965 -0.389 1.00 0.00 O ATOM 75 CB VAL A 6 1.758 0.678 -1.732 1.00 0.00 C ATOM 76 CG1 VAL A 6 1.664 0.945 -0.229 1.00 0.00 C ATOM 77 CG2 VAL A 6 2.488 1.816 -2.439 1.00 0.00 C ATOM 0 H VAL A 6 1.834 -1.783 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 6 2.397 -0.851 -3.112 1.00 0.00 H new ATOM 0 HB VAL A 6 0.743 0.633 -2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.194 1.914 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.066 0.165 0.242 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.665 0.947 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.997 2.762 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.523 1.852 -2.098 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.467 1.648 -3.516 1.00 0.00 H new ATOM 87 N CYS A 7 4.790 -0.551 -2.464 1.00 0.00 N ATOM 88 CA CYS A 7 6.176 -0.560 -2.096 1.00 0.00 C ATOM 89 C CYS A 7 6.728 0.834 -2.079 1.00 0.00 C ATOM 90 O CYS A 7 6.440 1.647 -2.959 1.00 0.00 O ATOM 91 CB CYS A 7 6.986 -1.489 -2.985 1.00 0.00 C ATOM 92 SG CYS A 7 6.342 -3.208 -3.006 1.00 0.00 S ATOM 0 H CYS A 7 4.607 -0.398 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 7 6.256 -0.956 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.991 -1.097 -4.002 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.021 -1.499 -2.643 1.00 0.00 H new ATOM 97 N ARG A 8 7.478 1.108 -1.062 1.00 0.00 N ATOM 98 CA ARG A 8 8.053 2.395 -0.830 1.00 0.00 C ATOM 99 C ARG A 8 9.409 2.200 -0.157 1.00 0.00 C ATOM 100 O ARG A 8 9.492 1.580 0.904 1.00 0.00 O ATOM 101 CB ARG A 8 7.083 3.208 0.057 1.00 0.00 C ATOM 102 CG ARG A 8 7.491 4.642 0.343 1.00 0.00 C ATOM 103 CD ARG A 8 7.757 5.418 -0.935 1.00 0.00 C ATOM 104 NE ARG A 8 6.644 5.357 -1.898 1.00 0.00 N ATOM 105 CZ ARG A 8 6.788 5.522 -3.219 1.00 0.00 C ATOM 106 NH1 ARG A 8 7.999 5.783 -3.731 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.732 5.427 -4.019 1.00 0.00 N ATOM 0 H ARG A 8 7.716 0.421 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 8 8.208 2.943 -1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.104 3.218 -0.423 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.967 2.687 1.007 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.704 5.137 0.912 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.386 4.648 0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.954 6.460 -0.684 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.658 5.028 -1.407 1.00 0.00 H new ATOM 0 HE ARG A 8 5.707 5.178 -1.537 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.808 5.856 -3.115 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.111 5.909 -4.737 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.811 5.228 -3.627 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.842 5.553 -5.025 1.00 0.00 H new ATOM 121 N ARG A 9 10.462 2.660 -0.821 1.00 0.00 N ATOM 122 CA ARG A 9 11.855 2.577 -0.340 1.00 0.00 C ATOM 123 C ARG A 9 12.280 1.103 -0.149 1.00 0.00 C ATOM 124 O ARG A 9 13.034 0.749 0.765 1.00 0.00 O ATOM 125 CB ARG A 9 12.060 3.396 0.947 1.00 0.00 C ATOM 126 CG ARG A 9 13.525 3.642 1.301 1.00 0.00 C ATOM 127 CD ARG A 9 13.689 4.384 2.617 1.00 0.00 C ATOM 128 NE ARG A 9 15.101 4.726 2.860 1.00 0.00 N ATOM 129 CZ ARG A 9 15.569 5.483 3.861 1.00 0.00 C ATOM 130 NH1 ARG A 9 14.766 5.865 4.848 1.00 0.00 N ATOM 131 NH2 ARG A 9 16.854 5.829 3.886 1.00 0.00 N ATOM 0 H ARG A 9 10.380 3.113 -1.731 1.00 0.00 H new ATOM 0 HA ARG A 9 12.499 3.016 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.557 4.357 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.579 2.877 1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.047 2.687 1.359 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.997 4.215 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.088 5.294 2.603 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.315 3.768 3.435 1.00 0.00 H new ATOM 0 HE ARG A 9 15.787 4.351 2.204 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.786 5.582 4.847 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.129 6.441 5.607 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.480 5.518 3.144 1.00 0.00 H new ATOM 0 HH22 ARG A 9 17.212 6.405 4.647 1.00 0.00 H new ATOM 145 N GLY A 10 11.764 0.252 -1.012 1.00 0.00 N ATOM 146 CA GLY A 10 12.067 -1.160 -0.957 1.00 0.00 C ATOM 147 C GLY A 10 11.304 -1.893 0.132 1.00 0.00 C ATOM 148 O GLY A 10 11.514 -3.085 0.356 1.00 0.00 O ATOM 0 H GLY A 10 11.129 0.518 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.836 -1.613 -1.921 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.137 -1.289 -0.792 1.00 0.00 H new ATOM 152 N VAL A 11 10.448 -1.190 0.826 1.00 0.00 N ATOM 153 CA VAL A 11 9.627 -1.777 1.849 1.00 0.00 C ATOM 154 C VAL A 11 8.236 -1.888 1.285 1.00 0.00 C ATOM 155 O VAL A 11 7.715 -0.921 0.747 1.00 0.00 O ATOM 156 CB VAL A 11 9.601 -0.901 3.134 1.00 0.00 C ATOM 157 CG1 VAL A 11 8.714 -1.520 4.208 1.00 0.00 C ATOM 158 CG2 VAL A 11 11.012 -0.681 3.670 1.00 0.00 C ATOM 0 H VAL A 11 10.301 -0.189 0.696 1.00 0.00 H new ATOM 0 HA VAL A 11 10.028 -2.751 2.131 1.00 0.00 H new ATOM 0 HB VAL A 11 9.179 0.067 2.864 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.717 -0.884 5.093 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.696 -1.612 3.830 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.094 -2.507 4.469 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.968 -0.066 4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.464 -1.643 3.911 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.614 -0.177 2.914 1.00 0.00 H new ATOM 168 N CYS A 12 7.642 -3.030 1.369 1.00 0.00 N ATOM 169 CA CYS A 12 6.344 -3.184 0.828 1.00 0.00 C ATOM 170 C CYS A 12 5.349 -3.286 1.937 1.00 0.00 C ATOM 171 O CYS A 12 5.385 -4.208 2.755 1.00 0.00 O ATOM 172 CB CYS A 12 6.274 -4.357 -0.150 1.00 0.00 C ATOM 173 SG CYS A 12 7.420 -4.187 -1.583 1.00 0.00 S ATOM 0 H CYS A 12 8.036 -3.864 1.805 1.00 0.00 H new ATOM 0 HA CYS A 12 6.094 -2.302 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.506 -5.279 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.253 -4.451 -0.520 1.00 0.00 H new ATOM 178 N ARG A 13 4.466 -2.354 1.940 1.00 0.00 N ATOM 179 CA ARG A 13 3.501 -2.182 2.961 1.00 0.00 C ATOM 180 C ARG A 13 2.162 -2.611 2.436 1.00 0.00 C ATOM 181 O ARG A 13 1.750 -2.180 1.358 1.00 0.00 O ATOM 182 CB ARG A 13 3.476 -0.699 3.332 1.00 0.00 C ATOM 183 CG ARG A 13 2.492 -0.311 4.436 1.00 0.00 C ATOM 184 CD ARG A 13 2.866 -0.943 5.760 1.00 0.00 C ATOM 185 NE ARG A 13 4.203 -0.540 6.195 1.00 0.00 N ATOM 186 CZ ARG A 13 4.943 -1.170 7.116 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.565 -2.364 7.598 1.00 0.00 N ATOM 188 NH2 ARG A 13 6.101 -0.640 7.497 1.00 0.00 N ATOM 0 H ARG A 13 4.394 -1.660 1.196 1.00 0.00 H new ATOM 0 HA ARG A 13 3.742 -2.779 3.840 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.478 -0.404 3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.237 -0.123 2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.472 0.774 4.542 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.486 -0.622 4.154 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.136 -0.659 6.518 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.825 -2.028 5.669 1.00 0.00 H new ATOM 0 HE ARG A 13 4.605 0.290 5.760 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.706 -2.801 7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.136 -2.835 8.299 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.419 0.239 7.088 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.672 -1.112 8.198 1.00 0.00 H new ATOM 202 N CYS A 14 1.503 -3.462 3.143 1.00 0.00 N ATOM 203 CA CYS A 14 0.209 -3.884 2.715 1.00 0.00 C ATOM 204 C CYS A 14 -0.857 -3.123 3.439 1.00 0.00 C ATOM 205 O CYS A 14 -0.922 -3.128 4.677 1.00 0.00 O ATOM 206 CB CYS A 14 0.039 -5.382 2.809 1.00 0.00 C ATOM 207 SG CYS A 14 1.221 -6.294 1.751 1.00 0.00 S ATOM 0 H CYS A 14 1.832 -3.878 4.014 1.00 0.00 H new ATOM 0 HA CYS A 14 0.106 -3.649 1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.169 -5.694 3.845 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.979 -5.647 2.522 1.00 0.00 H new ATOM 212 N VAL A 15 -1.658 -2.432 2.683 1.00 0.00 N ATOM 213 CA VAL A 15 -2.643 -1.554 3.251 1.00 0.00 C ATOM 214 C VAL A 15 -4.016 -1.706 2.584 1.00 0.00 C ATOM 215 O VAL A 15 -4.135 -1.761 1.359 1.00 0.00 O ATOM 216 CB VAL A 15 -2.133 -0.071 3.209 1.00 0.00 C ATOM 217 CG1 VAL A 15 -1.748 0.356 1.796 1.00 0.00 C ATOM 218 CG2 VAL A 15 -3.140 0.897 3.816 1.00 0.00 C ATOM 0 H VAL A 15 -1.649 -2.459 1.663 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.784 -1.840 4.293 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.233 -0.034 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.400 1.389 1.810 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.952 -0.290 1.425 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.616 0.274 1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.745 1.912 3.766 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.076 0.844 3.260 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.320 0.629 4.857 1.00 0.00 H new HETATM 228 N ABA A 16 -5.037 -1.810 3.401 1.00 0.00 N HETATM 229 CA ABA A 16 -6.386 -1.898 2.913 1.00 0.00 C HETATM 230 C ABA A 16 -6.888 -0.497 2.624 1.00 0.00 C HETATM 231 O ABA A 16 -7.109 0.302 3.540 1.00 0.00 O HETATM 232 CB ABA A 16 -7.289 -2.618 3.928 1.00 0.00 C HETATM 233 CG ABA A 16 -8.700 -2.869 3.431 1.00 0.00 C HETATM 0 HG3 ABA A 16 -8.665 -3.490 2.536 1.00 0.00 H new HETATM 0 HG2 ABA A 16 -9.177 -1.918 3.195 1.00 0.00 H new HETATM 0 HG1 ABA A 16 -9.273 -3.380 4.205 1.00 0.00 H new HETATM 0 HB3 ABA A 16 -7.337 -2.025 4.841 1.00 0.00 H new HETATM 0 HB2 ABA A 16 -6.833 -3.572 4.192 1.00 0.00 H new HETATM 0 HA ABA A 16 -6.409 -2.485 1.995 1.00 0.00 H new ATOM 241 N ARG A 17 -7.008 -0.188 1.369 1.00 0.00 N ATOM 242 CA ARG A 17 -7.448 1.109 0.936 1.00 0.00 C ATOM 243 C ARG A 17 -8.726 0.939 0.171 1.00 0.00 C ATOM 244 O ARG A 17 -8.779 0.129 -0.767 1.00 0.00 O ATOM 245 CB ARG A 17 -6.405 1.774 0.035 1.00 0.00 C ATOM 246 CG ARG A 17 -5.018 1.836 0.629 1.00 0.00 C ATOM 247 CD ARG A 17 -4.077 2.640 -0.248 1.00 0.00 C ATOM 248 NE ARG A 17 -4.463 4.056 -0.306 1.00 0.00 N ATOM 249 CZ ARG A 17 -3.797 5.008 -0.956 1.00 0.00 C ATOM 250 NH1 ARG A 17 -2.772 4.692 -1.737 1.00 0.00 N ATOM 251 NH2 ARG A 17 -4.194 6.272 -0.864 1.00 0.00 N ATOM 0 H ARG A 17 -6.802 -0.834 0.607 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.596 1.745 1.808 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.359 1.231 -0.909 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.734 2.787 -0.195 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.065 2.284 1.622 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.628 0.826 0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.061 2.556 0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.073 2.223 -1.255 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.309 4.332 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.492 3.717 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.264 5.424 -2.233 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.007 6.511 -0.296 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.686 7.004 -1.361 1.00 0.00 H new ATOM 265 N ARG A 18 -9.767 1.641 0.596 1.00 0.00 N ATOM 266 CA ARG A 18 -11.082 1.602 -0.043 1.00 0.00 C ATOM 267 C ARG A 18 -11.680 0.162 -0.037 1.00 0.00 C ATOM 268 O ARG A 18 -12.511 -0.218 -0.862 1.00 0.00 O ATOM 269 CB ARG A 18 -10.992 2.268 -1.440 1.00 0.00 C ATOM 270 CG ARG A 18 -12.263 2.324 -2.277 1.00 0.00 C ATOM 271 CD ARG A 18 -12.088 3.232 -3.485 1.00 0.00 C ATOM 272 NE ARG A 18 -12.127 4.665 -3.105 1.00 0.00 N ATOM 273 CZ ARG A 18 -11.130 5.561 -3.271 1.00 0.00 C ATOM 274 NH1 ARG A 18 -9.914 5.167 -3.643 1.00 0.00 N ATOM 275 NH2 ARG A 18 -11.354 6.846 -3.024 1.00 0.00 N ATOM 0 H ARG A 18 -9.725 2.262 1.404 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.800 2.186 0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.634 3.289 -1.303 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.233 1.739 -2.016 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.527 1.320 -2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.089 2.685 -1.664 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.138 3.011 -3.972 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.874 3.027 -4.211 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.988 5.006 -2.678 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.726 4.178 -3.806 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.170 5.854 -3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.275 7.152 -2.711 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.605 7.527 -3.148 1.00 0.00 H new TER 289 ARG A 18