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 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 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 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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.143 -1.603 -3.553 1.00 0.00 N ATOM 2 CA GLY A 1 11.026 -2.986 -3.305 1.00 0.00 C ATOM 3 C GLY A 1 9.978 -3.326 -2.266 1.00 0.00 C ATOM 4 O GLY A 1 9.397 -4.412 -2.306 1.00 0.00 O ATOM 0 H2 GLY A 1 11.876 -1.440 -4.272 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.781 -3.495 -4.237 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.991 -3.371 -2.976 1.00 0.00 H new ATOM 8 N VAL A 2 9.709 -2.403 -1.353 1.00 0.00 N ATOM 9 CA VAL A 2 8.762 -2.661 -0.289 1.00 0.00 C ATOM 10 C VAL A 2 7.348 -2.466 -0.787 1.00 0.00 C ATOM 11 O VAL A 2 6.909 -1.339 -1.040 1.00 0.00 O ATOM 12 CB VAL A 2 9.027 -1.788 0.970 1.00 0.00 C ATOM 13 CG1 VAL A 2 7.985 -2.053 2.060 1.00 0.00 C ATOM 14 CG2 VAL A 2 10.416 -2.070 1.507 1.00 0.00 C ATOM 0 H VAL A 2 10.133 -1.475 -1.331 1.00 0.00 H new ATOM 0 HA VAL A 2 8.894 -3.699 0.015 1.00 0.00 H new ATOM 0 HB VAL A 2 8.953 -0.740 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.198 -1.427 2.927 1.00 0.00 H new ATOM 0 HG12 VAL A 2 6.991 -1.818 1.678 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.023 -3.102 2.352 1.00 0.00 H new ATOM 0 HG21 VAL A 2 10.597 -1.456 2.389 1.00 0.00 H new ATOM 0 HG22 VAL A 2 10.495 -3.123 1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 2 11.156 -1.834 0.743 1.00 0.00 H new HETATM 24 N ABA A 3 6.668 -3.563 -0.960 1.00 0.00 N HETATM 25 CA ABA A 3 5.315 -3.573 -1.436 1.00 0.00 C HETATM 26 C ABA A 3 4.365 -3.261 -0.282 1.00 0.00 C HETATM 27 O ABA A 3 3.962 -4.152 0.470 1.00 0.00 O HETATM 28 CB ABA A 3 5.000 -4.943 -2.064 1.00 0.00 C HETATM 29 CG ABA A 3 3.628 -5.043 -2.693 1.00 0.00 C HETATM 0 HG3 ABA A 3 3.537 -4.302 -3.487 1.00 0.00 H new HETATM 0 HG2 ABA A 3 2.866 -4.859 -1.936 1.00 0.00 H new HETATM 0 HG1 ABA A 3 3.491 -6.041 -3.110 1.00 0.00 H new HETATM 0 HB3 ABA A 3 5.090 -5.711 -1.295 1.00 0.00 H new HETATM 0 HB2 ABA A 3 5.751 -5.162 -2.823 1.00 0.00 H new HETATM 0 HA ABA A 3 5.184 -2.809 -2.202 1.00 0.00 H new ATOM 37 N ARG A 4 4.043 -2.004 -0.130 1.00 0.00 N ATOM 38 CA ARG A 4 3.147 -1.561 0.906 1.00 0.00 C ATOM 39 C ARG A 4 1.728 -1.613 0.380 1.00 0.00 C ATOM 40 O ARG A 4 1.404 -0.956 -0.602 1.00 0.00 O ATOM 41 CB ARG A 4 3.487 -0.129 1.360 1.00 0.00 C ATOM 42 CG ARG A 4 2.593 0.395 2.490 1.00 0.00 C ATOM 43 CD ARG A 4 2.785 -0.412 3.765 1.00 0.00 C ATOM 44 NE ARG A 4 1.859 -0.019 4.836 1.00 0.00 N ATOM 45 CZ ARG A 4 2.148 -0.043 6.144 1.00 0.00 C ATOM 46 NH1 ARG A 4 3.367 -0.341 6.551 1.00 0.00 N ATOM 47 NH2 ARG A 4 1.214 0.247 7.034 1.00 0.00 N ATOM 0 H ARG A 4 4.397 -1.254 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 4 3.252 -2.218 1.769 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.526 -0.100 1.689 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.405 0.542 0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.823 1.443 2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.549 0.349 2.182 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.648 -1.470 3.543 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.810 -0.290 4.115 1.00 0.00 H new ATOM 0 HE ARG A 4 0.928 0.295 4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.095 -0.554 5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.582 -0.358 7.548 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.273 0.489 6.725 1.00 0.00 H new ATOM 0 HH22 ARG A 4 1.435 0.228 8.030 1.00 0.00 H new ATOM 61 N CYS A 5 0.909 -2.409 0.997 1.00 0.00 N ATOM 62 CA CYS A 5 -0.459 -2.521 0.592 1.00 0.00 C ATOM 63 C CYS A 5 -1.357 -1.765 1.545 1.00 0.00 C ATOM 64 O CYS A 5 -1.396 -2.043 2.746 1.00 0.00 O ATOM 65 CB CYS A 5 -0.869 -3.980 0.470 1.00 0.00 C ATOM 66 SG CYS A 5 0.168 -4.941 -0.703 1.00 0.00 S ATOM 0 H CYS A 5 1.168 -2.996 1.790 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.568 -2.070 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.817 -4.447 1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.909 -4.031 0.148 1.00 0.00 H new ATOM 71 N VAL A 6 -2.014 -0.780 1.017 1.00 0.00 N ATOM 72 CA VAL A 6 -2.927 0.049 1.764 1.00 0.00 C ATOM 73 C VAL A 6 -4.322 -0.249 1.259 1.00 0.00 C ATOM 74 O VAL A 6 -4.544 -0.311 0.049 1.00 0.00 O ATOM 75 CB VAL A 6 -2.627 1.562 1.553 1.00 0.00 C ATOM 76 CG1 VAL A 6 -3.503 2.437 2.440 1.00 0.00 C ATOM 77 CG2 VAL A 6 -1.151 1.877 1.771 1.00 0.00 C ATOM 0 H VAL A 6 -1.934 -0.519 0.034 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.824 -0.166 2.828 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.868 1.792 0.515 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.265 3.486 2.265 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.552 2.259 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.320 2.193 3.486 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.979 2.942 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.868 1.609 2.789 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.549 1.305 1.065 1.00 0.00 H new HETATM 87 N ABA A 7 -5.232 -0.450 2.150 1.00 0.00 N HETATM 88 CA ABA A 7 -6.581 -0.781 1.790 1.00 0.00 C HETATM 89 C ABA A 7 -7.453 0.456 1.830 1.00 0.00 C HETATM 90 O ABA A 7 -7.997 0.820 2.872 1.00 0.00 O HETATM 91 CB ABA A 7 -7.142 -1.873 2.704 1.00 0.00 C HETATM 92 CG ABA A 7 -6.398 -3.192 2.616 1.00 0.00 C HETATM 0 HG3 ABA A 7 -5.356 -3.041 2.897 1.00 0.00 H new HETATM 0 HG2 ABA A 7 -6.447 -3.570 1.595 1.00 0.00 H new HETATM 0 HG1 ABA A 7 -6.855 -3.914 3.293 1.00 0.00 H new HETATM 0 HB3 ABA A 7 -8.189 -2.041 2.453 1.00 0.00 H new HETATM 0 HB2 ABA A 7 -7.114 -1.520 3.735 1.00 0.00 H new HETATM 0 HA ABA A 7 -6.578 -1.170 0.772 1.00 0.00 H new ATOM 100 N ARG A 8 -7.575 1.105 0.712 1.00 0.00 N ATOM 101 CA ARG A 8 -8.387 2.282 0.621 1.00 0.00 C ATOM 102 C ARG A 8 -9.785 1.879 0.170 1.00 0.00 C ATOM 103 O ARG A 8 -9.966 1.386 -0.940 1.00 0.00 O ATOM 104 CB ARG A 8 -7.747 3.343 -0.313 1.00 0.00 C ATOM 105 CG ARG A 8 -7.514 2.893 -1.758 1.00 0.00 C ATOM 106 CD ARG A 8 -6.944 4.016 -2.613 1.00 0.00 C ATOM 107 NE ARG A 8 -7.757 5.243 -2.530 1.00 0.00 N ATOM 108 CZ ARG A 8 -8.853 5.517 -3.257 1.00 0.00 C ATOM 109 NH1 ARG A 8 -9.313 4.644 -4.143 1.00 0.00 N ATOM 110 NH2 ARG A 8 -9.476 6.674 -3.092 1.00 0.00 N ATOM 0 H ARG A 8 -7.118 0.836 -0.159 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.459 2.754 1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.387 4.225 -0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.791 3.648 0.113 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.830 2.044 -1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.455 2.550 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.925 4.234 -2.292 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.888 3.688 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.460 5.950 -1.858 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.834 3.754 -4.278 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.146 4.863 -4.689 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.123 7.351 -2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.309 6.888 -3.641 1.00 0.00 H new ATOM 124 N ARG A 9 -10.754 2.016 1.071 1.00 0.00 N ATOM 125 CA ARG A 9 -12.149 1.627 0.817 1.00 0.00 C ATOM 126 C ARG A 9 -12.210 0.123 0.459 1.00 0.00 C ATOM 127 O ARG A 9 -12.920 -0.310 -0.449 1.00 0.00 O ATOM 128 CB ARG A 9 -12.779 2.539 -0.289 1.00 0.00 C ATOM 129 CG ARG A 9 -14.282 2.345 -0.547 1.00 0.00 C ATOM 130 CD ARG A 9 -15.104 2.603 0.703 1.00 0.00 C ATOM 131 NE ARG A 9 -14.911 3.964 1.214 1.00 0.00 N ATOM 132 CZ ARG A 9 -15.010 4.329 2.498 1.00 0.00 C ATOM 133 NH1 ARG A 9 -15.330 3.436 3.428 1.00 0.00 N ATOM 134 NH2 ARG A 9 -14.800 5.590 2.838 1.00 0.00 N ATOM 0 H ARG A 9 -10.599 2.401 2.003 1.00 0.00 H new ATOM 0 HA ARG A 9 -12.746 1.774 1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.609 3.580 -0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -12.245 2.365 -1.223 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.605 3.019 -1.340 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -14.463 1.329 -0.898 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -16.160 2.445 0.482 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -14.828 1.883 1.474 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.683 4.691 0.536 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.502 2.465 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.404 3.721 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.564 6.278 2.123 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -14.874 5.874 3.815 1.00 0.00 H new ATOM 148 N GLY A 10 -11.426 -0.653 1.181 1.00 0.00 N ATOM 149 CA GLY A 10 -11.332 -2.068 0.963 1.00 0.00 C ATOM 150 C GLY A 10 -10.443 -2.460 -0.216 1.00 0.00 C ATOM 151 O GLY A 10 -10.045 -3.625 -0.335 1.00 0.00 O ATOM 0 H GLY A 10 -10.836 -0.309 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.947 -2.539 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.333 -2.467 0.798 1.00 0.00 H new ATOM 155 N VAL A 11 -10.113 -1.503 -1.064 1.00 0.00 N ATOM 156 CA VAL A 11 -9.307 -1.764 -2.241 1.00 0.00 C ATOM 157 C VAL A 11 -7.844 -1.831 -1.847 1.00 0.00 C ATOM 158 O VAL A 11 -7.298 -0.875 -1.277 1.00 0.00 O ATOM 159 CB VAL A 11 -9.513 -0.675 -3.333 1.00 0.00 C ATOM 160 CG1 VAL A 11 -8.702 -0.986 -4.583 1.00 0.00 C ATOM 161 CG2 VAL A 11 -10.989 -0.535 -3.682 1.00 0.00 C ATOM 0 H VAL A 11 -10.395 -0.529 -0.957 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.623 -2.718 -2.663 1.00 0.00 H new ATOM 0 HB VAL A 11 -9.159 0.272 -2.927 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.867 -0.207 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -7.643 -1.026 -4.329 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.014 -1.948 -4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -11.111 0.232 -4.447 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -11.366 -1.486 -4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -11.548 -0.250 -2.791 1.00 0.00 H new HETATM 171 N ABA A 12 -7.225 -2.943 -2.133 1.00 0.00 N HETATM 172 CA ABA A 12 -5.853 -3.170 -1.771 1.00 0.00 C HETATM 173 C ABA A 12 -4.931 -2.560 -2.808 1.00 0.00 C HETATM 174 O ABA A 12 -4.749 -3.103 -3.910 1.00 0.00 O HETATM 175 CB ABA A 12 -5.576 -4.666 -1.627 1.00 0.00 C HETATM 176 CG ABA A 12 -4.165 -4.987 -1.189 1.00 0.00 C HETATM 0 HG3 ABA A 12 -3.972 -4.528 -0.219 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -3.459 -4.597 -1.922 1.00 0.00 H new HETATM 0 HG1 ABA A 12 -4.046 -6.068 -1.109 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -5.770 -5.155 -2.581 1.00 0.00 H new HETATM 0 HB2 ABA A 12 -6.275 -5.087 -0.905 1.00 0.00 H new HETATM 0 HA ABA A 12 -5.664 -2.692 -0.810 1.00 0.00 H new ATOM 184 N ARG A 13 -4.380 -1.439 -2.468 1.00 0.00 N ATOM 185 CA ARG A 13 -3.451 -0.756 -3.305 1.00 0.00 C ATOM 186 C ARG A 13 -2.052 -1.056 -2.820 1.00 0.00 C ATOM 187 O ARG A 13 -1.660 -0.629 -1.734 1.00 0.00 O ATOM 188 CB ARG A 13 -3.696 0.749 -3.256 1.00 0.00 C ATOM 189 CG ARG A 13 -2.737 1.541 -4.121 1.00 0.00 C ATOM 190 CD ARG A 13 -2.961 3.023 -3.978 1.00 0.00 C ATOM 191 NE ARG A 13 -2.077 3.790 -4.857 1.00 0.00 N ATOM 192 CZ ARG A 13 -1.771 5.074 -4.696 1.00 0.00 C ATOM 193 NH1 ARG A 13 -2.084 5.693 -3.564 1.00 0.00 N ATOM 194 NH2 ARG A 13 -1.074 5.712 -5.627 1.00 0.00 N ATOM 0 H ARG A 13 -4.568 -0.965 -1.584 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.575 -1.094 -4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.717 0.954 -3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.611 1.091 -2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.711 1.299 -3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.863 1.252 -5.164 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.000 3.258 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.791 3.319 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.665 3.303 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.559 5.184 -2.819 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.850 6.678 -3.440 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.773 5.218 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.840 6.697 -5.503 1.00 0.00 H new ATOM 208 N CYS A 14 -1.332 -1.812 -3.579 1.00 0.00 N ATOM 209 CA CYS A 14 0.022 -2.130 -3.240 1.00 0.00 C ATOM 210 C CYS A 14 0.973 -1.262 -4.028 1.00 0.00 C ATOM 211 O CYS A 14 0.927 -1.223 -5.269 1.00 0.00 O ATOM 212 CB CYS A 14 0.313 -3.608 -3.460 1.00 0.00 C ATOM 213 SG CYS A 14 -0.767 -4.723 -2.496 1.00 0.00 S ATOM 0 H CYS A 14 -1.661 -2.228 -4.450 1.00 0.00 H new ATOM 0 HA CYS A 14 0.168 -1.926 -2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.202 -3.837 -4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.352 -3.807 -3.198 1.00 0.00 H new ATOM 218 N VAL A 15 1.775 -0.528 -3.310 1.00 0.00 N ATOM 219 CA VAL A 15 2.765 0.338 -3.886 1.00 0.00 C ATOM 220 C VAL A 15 4.127 -0.223 -3.551 1.00 0.00 C ATOM 221 O VAL A 15 4.417 -0.500 -2.391 1.00 0.00 O ATOM 222 CB VAL A 15 2.674 1.774 -3.313 1.00 0.00 C ATOM 223 CG1 VAL A 15 3.622 2.718 -4.035 1.00 0.00 C ATOM 224 CG2 VAL A 15 1.244 2.305 -3.325 1.00 0.00 C ATOM 0 H VAL A 15 1.759 -0.514 -2.290 1.00 0.00 H new ATOM 0 HA VAL A 15 2.599 0.389 -4.962 1.00 0.00 H new ATOM 0 HB VAL A 15 2.986 1.723 -2.270 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.534 3.718 -3.609 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.646 2.363 -3.920 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.366 2.751 -5.094 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.227 3.315 -2.915 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.871 2.323 -4.349 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.610 1.657 -2.720 1.00 0.00 H new HETATM 234 N ABA A 16 4.934 -0.397 -4.538 1.00 0.00 N HETATM 235 CA ABA A 16 6.259 -0.942 -4.357 1.00 0.00 C HETATM 236 C ABA A 16 7.269 0.174 -4.177 1.00 0.00 C HETATM 237 O ABA A 16 7.851 0.674 -5.139 1.00 0.00 O HETATM 238 CB ABA A 16 6.643 -1.845 -5.529 1.00 0.00 C HETATM 239 CG ABA A 16 5.765 -3.072 -5.669 1.00 0.00 C HETATM 0 HG3 ABA A 16 4.731 -2.764 -5.824 1.00 0.00 H new HETATM 0 HG2 ABA A 16 5.833 -3.673 -4.762 1.00 0.00 H new HETATM 0 HG1 ABA A 16 6.099 -3.663 -6.522 1.00 0.00 H new HETATM 0 HB3 ABA A 16 7.678 -2.163 -5.407 1.00 0.00 H new HETATM 0 HB2 ABA A 16 6.594 -1.267 -6.452 1.00 0.00 H new HETATM 0 HA ABA A 16 6.259 -1.552 -3.454 1.00 0.00 H new ATOM 247 N ARG A 17 7.463 0.566 -2.954 1.00 0.00 N ATOM 248 CA ARG A 17 8.378 1.627 -2.615 1.00 0.00 C ATOM 249 C ARG A 17 9.753 1.042 -2.331 1.00 0.00 C ATOM 250 O ARG A 17 10.001 0.499 -1.239 1.00 0.00 O ATOM 251 CB ARG A 17 7.861 2.395 -1.395 1.00 0.00 C ATOM 252 CG ARG A 17 8.751 3.544 -0.950 1.00 0.00 C ATOM 253 CD ARG A 17 8.186 4.206 0.285 1.00 0.00 C ATOM 254 NE ARG A 17 9.022 5.306 0.767 1.00 0.00 N ATOM 255 CZ ARG A 17 8.605 6.248 1.627 1.00 0.00 C ATOM 256 NH1 ARG A 17 7.362 6.201 2.106 1.00 0.00 N ATOM 257 NH2 ARG A 17 9.434 7.219 2.020 1.00 0.00 N ATOM 0 H ARG A 17 6.987 0.157 -2.150 1.00 0.00 H new ATOM 0 HA ARG A 17 8.455 2.320 -3.453 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.869 2.787 -1.622 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.746 1.698 -0.565 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.756 3.174 -0.744 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.839 4.275 -1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.187 4.583 0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.080 3.462 1.075 1.00 0.00 H new ATOM 0 HE ARG A 17 9.982 5.360 0.428 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.733 5.451 1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.040 6.915 2.760 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.390 7.247 1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.111 7.932 2.674 1.00 0.00 H new ATOM 271 N ARG A 18 10.617 1.109 -3.338 1.00 0.00 N ATOM 272 CA ARG A 18 12.000 0.620 -3.278 1.00 0.00 C ATOM 273 C ARG A 18 12.009 -0.870 -2.913 1.00 0.00 C ATOM 274 O ARG A 18 12.774 -1.336 -2.058 1.00 0.00 O ATOM 275 CB ARG A 18 12.864 1.466 -2.300 1.00 0.00 C ATOM 276 CG ARG A 18 14.373 1.204 -2.401 1.00 0.00 C ATOM 277 CD ARG A 18 15.172 2.045 -1.412 1.00 0.00 C ATOM 278 NE ARG A 18 14.874 1.706 -0.009 1.00 0.00 N ATOM 279 CZ ARG A 18 15.214 2.452 1.055 1.00 0.00 C ATOM 280 NH1 ARG A 18 15.816 3.624 0.895 1.00 0.00 N ATOM 281 NH2 ARG A 18 14.937 2.028 2.275 1.00 0.00 N ATOM 0 H ARG A 18 10.375 1.514 -4.242 1.00 0.00 H new ATOM 0 HA ARG A 18 12.454 0.732 -4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 18 12.677 2.523 -2.490 1.00 0.00 H new ATOM 0 HB3 ARG A 18 12.540 1.264 -1.279 1.00 0.00 H new ATOM 0 HG2 ARG A 18 14.569 0.148 -2.218 1.00 0.00 H new ATOM 0 HG3 ARG A 18 14.710 1.420 -3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.237 1.904 -1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 18 14.956 3.100 -1.581 1.00 0.00 H new ATOM 0 HE ARG A 18 14.370 0.837 0.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 16.025 3.966 -0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 18 16.070 4.182 1.710 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.465 1.134 2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.195 2.595 3.083 1.00 0.00 H new TER 295 ARG A 18