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= -0.375 (180deg=-0.375) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.271 -1.743 1.123 1.00 0.00 N ATOM 2 CA GLY A 1 -12.482 -3.009 0.463 1.00 0.00 C ATOM 3 C GLY A 1 -11.535 -3.236 -0.701 1.00 0.00 C ATOM 4 O GLY A 1 -11.511 -4.326 -1.283 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.946 -1.644 1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.359 -3.815 1.187 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.510 -3.058 0.103 1.00 0.00 H new ATOM 8 N VAL A 2 -10.737 -2.239 -1.038 1.00 0.00 N ATOM 9 CA VAL A 2 -9.787 -2.395 -2.121 1.00 0.00 C ATOM 10 C VAL A 2 -8.381 -2.527 -1.543 1.00 0.00 C ATOM 11 O VAL A 2 -8.054 -1.896 -0.533 1.00 0.00 O ATOM 12 CB VAL A 2 -9.865 -1.235 -3.179 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.461 0.118 -2.604 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.055 -1.566 -4.433 1.00 0.00 C ATOM 0 H VAL A 2 -10.728 -1.326 -0.584 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.046 -3.304 -2.664 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.914 -1.152 -3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.534 0.880 -3.380 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.125 0.376 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.434 0.067 -2.241 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.131 -0.743 -5.143 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.010 -1.716 -4.162 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.446 -2.476 -4.889 1.00 0.00 H new ATOM 24 N CYS A 3 -7.587 -3.373 -2.131 1.00 0.00 N ATOM 25 CA CYS A 3 -6.246 -3.599 -1.672 1.00 0.00 C ATOM 26 C CYS A 3 -5.249 -3.252 -2.749 1.00 0.00 C ATOM 27 O CYS A 3 -5.269 -3.821 -3.838 1.00 0.00 O ATOM 28 CB CYS A 3 -6.058 -5.048 -1.226 1.00 0.00 C ATOM 29 SG CYS A 3 -7.102 -5.549 0.186 1.00 0.00 S ATOM 0 H CYS A 3 -7.851 -3.928 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.072 -2.950 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.271 -5.705 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.012 -5.200 -0.960 1.00 0.00 H new ATOM 34 N ARG A 4 -4.408 -2.307 -2.458 1.00 0.00 N ATOM 35 CA ARG A 4 -3.366 -1.902 -3.358 1.00 0.00 C ATOM 36 C ARG A 4 -2.029 -2.111 -2.668 1.00 0.00 C ATOM 37 O ARG A 4 -1.779 -1.559 -1.592 1.00 0.00 O ATOM 38 CB ARG A 4 -3.548 -0.435 -3.781 1.00 0.00 C ATOM 39 CG ARG A 4 -2.454 0.087 -4.700 1.00 0.00 C ATOM 40 CD ARG A 4 -2.687 1.536 -5.088 1.00 0.00 C ATOM 41 NE ARG A 4 -1.531 2.103 -5.796 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.268 3.413 -5.903 1.00 0.00 C ATOM 43 NH1 ARG A 4 -2.178 4.313 -5.519 1.00 0.00 N ATOM 44 NH2 ARG A 4 -0.106 3.816 -6.425 1.00 0.00 N ATOM 0 H ARG A 4 -4.424 -1.788 -1.580 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.406 -2.504 -4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.510 -0.329 -4.283 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.585 0.188 -2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.488 -0.006 -4.204 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.411 -0.528 -5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.571 1.605 -5.722 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.890 2.124 -4.193 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.882 1.453 -6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.075 4.004 -5.144 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.976 5.309 -5.601 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.577 3.128 -6.740 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.098 4.812 -6.508 1.00 0.00 H new HETATM 58 N ABA A 5 -1.202 -2.929 -3.251 1.00 0.00 N HETATM 59 CA ABA A 5 0.078 -3.242 -2.683 1.00 0.00 C HETATM 60 C ABA A 5 1.153 -2.382 -3.317 1.00 0.00 C HETATM 61 O ABA A 5 1.591 -2.632 -4.450 1.00 0.00 O HETATM 62 CB ABA A 5 0.385 -4.739 -2.840 1.00 0.00 C HETATM 63 CG ABA A 5 1.676 -5.178 -2.184 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.629 -4.971 -1.115 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.511 -4.632 -2.623 1.00 0.00 H new HETATM 0 HG1 ABA A 5 1.819 -6.247 -2.341 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.430 -4.980 -3.902 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.439 -5.314 -2.417 1.00 0.00 H new HETATM 0 HA ABA A 5 0.058 -3.022 -1.616 1.00 0.00 H new ATOM 71 N VAL A 6 1.563 -1.371 -2.598 1.00 0.00 N ATOM 72 CA VAL A 6 2.568 -0.455 -3.077 1.00 0.00 C ATOM 73 C VAL A 6 3.932 -0.857 -2.554 1.00 0.00 C ATOM 74 O VAL A 6 4.062 -1.331 -1.421 1.00 0.00 O ATOM 75 CB VAL A 6 2.266 1.027 -2.690 1.00 0.00 C ATOM 76 CG1 VAL A 6 0.985 1.499 -3.345 1.00 0.00 C ATOM 77 CG2 VAL A 6 2.176 1.206 -1.175 1.00 0.00 C ATOM 0 H VAL A 6 1.211 -1.158 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 6 2.557 -0.512 -4.165 1.00 0.00 H new ATOM 0 HB VAL A 6 3.096 1.634 -3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.792 2.534 -3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.084 1.431 -4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.156 0.873 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.965 2.250 -0.944 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.377 0.578 -0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.122 0.917 -0.718 1.00 0.00 H new HETATM 87 N ABA A 7 4.924 -0.724 -3.370 1.00 0.00 N HETATM 88 CA ABA A 7 6.258 -1.030 -2.951 1.00 0.00 C HETATM 89 C ABA A 7 6.976 0.273 -2.706 1.00 0.00 C HETATM 90 O ABA A 7 7.323 1.001 -3.653 1.00 0.00 O HETATM 91 CB ABA A 7 6.990 -1.878 -3.998 1.00 0.00 C HETATM 92 CG ABA A 7 8.367 -2.350 -3.556 1.00 0.00 C HETATM 0 HG3 ABA A 7 8.272 -2.959 -2.657 1.00 0.00 H new HETATM 0 HG2 ABA A 7 8.997 -1.486 -3.343 1.00 0.00 H new HETATM 0 HG1 ABA A 7 8.821 -2.943 -4.350 1.00 0.00 H new HETATM 0 HB3 ABA A 7 7.093 -1.297 -4.914 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.379 -2.748 -4.239 1.00 0.00 H new HETATM 0 HA ABA A 7 6.234 -1.621 -2.036 1.00 0.00 H new ATOM 100 N ARG A 8 7.132 0.604 -1.457 1.00 0.00 N ATOM 101 CA ARG A 8 7.806 1.812 -1.064 1.00 0.00 C ATOM 102 C ARG A 8 8.659 1.496 0.130 1.00 0.00 C ATOM 103 O ARG A 8 8.209 0.781 1.030 1.00 0.00 O ATOM 104 CB ARG A 8 6.811 2.932 -0.740 1.00 0.00 C ATOM 105 CG ARG A 8 7.473 4.281 -0.485 1.00 0.00 C ATOM 106 CD ARG A 8 6.448 5.358 -0.197 1.00 0.00 C ATOM 107 NE ARG A 8 5.718 5.126 1.057 1.00 0.00 N ATOM 108 CZ ARG A 8 4.416 5.396 1.257 1.00 0.00 C ATOM 109 NH1 ARG A 8 3.670 5.883 0.270 1.00 0.00 N ATOM 110 NH2 ARG A 8 3.869 5.192 2.443 1.00 0.00 N ATOM 0 H ARG A 8 6.794 0.041 -0.676 1.00 0.00 H new ATOM 0 HA ARG A 8 8.423 2.171 -1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.108 3.032 -1.567 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.232 2.649 0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.160 4.197 0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.067 4.566 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.948 6.325 -0.148 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.738 5.408 -1.022 1.00 0.00 H new ATOM 0 HE ARG A 8 6.240 4.729 1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.085 6.054 -0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.683 6.085 0.429 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.435 4.829 3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.881 5.398 2.591 1.00 0.00 H new ATOM 124 N ARG A 9 9.888 2.000 0.110 1.00 0.00 N ATOM 125 CA ARG A 9 10.910 1.753 1.128 1.00 0.00 C ATOM 126 C ARG A 9 11.406 0.297 0.995 1.00 0.00 C ATOM 127 O ARG A 9 11.883 -0.334 1.939 1.00 0.00 O ATOM 128 CB ARG A 9 10.416 2.117 2.561 1.00 0.00 C ATOM 129 CG ARG A 9 11.494 2.069 3.638 1.00 0.00 C ATOM 130 CD ARG A 9 10.959 2.496 4.990 1.00 0.00 C ATOM 131 NE ARG A 9 11.991 2.380 6.022 1.00 0.00 N ATOM 132 CZ ARG A 9 12.110 3.148 7.109 1.00 0.00 C ATOM 133 NH1 ARG A 9 11.233 4.124 7.358 1.00 0.00 N ATOM 134 NH2 ARG A 9 13.114 2.926 7.949 1.00 0.00 N ATOM 0 H ARG A 9 10.214 2.612 -0.638 1.00 0.00 H new ATOM 0 HA ARG A 9 11.759 2.415 0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.988 3.119 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.614 1.433 2.839 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.893 1.057 3.708 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.322 2.719 3.353 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.607 3.526 4.937 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.101 1.879 5.257 1.00 0.00 H new ATOM 0 HE ARG A 9 12.685 1.643 5.900 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.460 4.291 6.714 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.337 4.702 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.781 2.178 7.760 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.218 3.504 8.783 1.00 0.00 H new ATOM 148 N GLY A 10 11.278 -0.210 -0.223 1.00 0.00 N ATOM 149 CA GLY A 10 11.725 -1.536 -0.581 1.00 0.00 C ATOM 150 C GLY A 10 10.986 -2.633 0.130 1.00 0.00 C ATOM 151 O GLY A 10 11.581 -3.646 0.505 1.00 0.00 O ATOM 0 H GLY A 10 10.854 0.301 -0.997 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.611 -1.671 -1.657 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.789 -1.624 -0.360 1.00 0.00 H new ATOM 155 N VAL A 11 9.711 -2.440 0.332 1.00 0.00 N ATOM 156 CA VAL A 11 8.883 -3.413 1.001 1.00 0.00 C ATOM 157 C VAL A 11 7.450 -3.258 0.495 1.00 0.00 C ATOM 158 O VAL A 11 7.027 -2.142 0.137 1.00 0.00 O ATOM 159 CB VAL A 11 8.969 -3.253 2.562 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.515 -1.885 3.020 1.00 0.00 C ATOM 161 CG2 VAL A 11 8.207 -4.352 3.293 1.00 0.00 C ATOM 0 H VAL A 11 9.213 -1.600 0.037 1.00 0.00 H new ATOM 0 HA VAL A 11 9.237 -4.419 0.774 1.00 0.00 H new ATOM 0 HB VAL A 11 10.023 -3.354 2.822 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.592 -1.821 4.105 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.146 -1.121 2.566 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.479 -1.726 2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.294 -4.201 4.369 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.156 -4.319 3.006 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.625 -5.323 3.028 1.00 0.00 H new HETATM 171 N ABA A 12 6.736 -4.362 0.402 1.00 0.00 N HETATM 172 CA ABA A 12 5.381 -4.365 -0.100 1.00 0.00 C HETATM 173 C ABA A 12 4.404 -4.006 0.991 1.00 0.00 C HETATM 174 O ABA A 12 4.252 -4.732 1.978 1.00 0.00 O HETATM 175 CB ABA A 12 5.019 -5.724 -0.694 1.00 0.00 C HETATM 176 CG ABA A 12 5.850 -6.111 -1.893 1.00 0.00 C HETATM 0 HG3 ABA A 12 6.901 -6.155 -1.608 1.00 0.00 H new HETATM 0 HG2 ABA A 12 5.718 -5.370 -2.682 1.00 0.00 H new HETATM 0 HG1 ABA A 12 5.532 -7.088 -2.256 1.00 0.00 H new HETATM 0 HB3 ABA A 12 3.968 -5.715 -0.981 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.133 -6.487 0.076 1.00 0.00 H new HETATM 0 HA ABA A 12 5.320 -3.614 -0.888 1.00 0.00 H new ATOM 184 N ARG A 13 3.762 -2.899 0.823 1.00 0.00 N ATOM 185 CA ARG A 13 2.779 -2.429 1.747 1.00 0.00 C ATOM 186 C ARG A 13 1.405 -2.599 1.113 1.00 0.00 C ATOM 187 O ARG A 13 1.025 -1.844 0.211 1.00 0.00 O ATOM 188 CB ARG A 13 3.052 -0.951 2.071 1.00 0.00 C ATOM 189 CG ARG A 13 2.146 -0.338 3.132 1.00 0.00 C ATOM 190 CD ARG A 13 2.276 -1.053 4.471 1.00 0.00 C ATOM 191 NE ARG A 13 3.659 -1.068 4.974 1.00 0.00 N ATOM 192 CZ ARG A 13 4.033 -1.508 6.187 1.00 0.00 C ATOM 193 NH1 ARG A 13 3.116 -1.876 7.088 1.00 0.00 N ATOM 194 NH2 ARG A 13 5.323 -1.564 6.503 1.00 0.00 N ATOM 0 H ARG A 13 3.907 -2.281 0.024 1.00 0.00 H new ATOM 0 HA ARG A 13 2.819 -2.997 2.677 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.087 -0.854 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.953 -0.371 1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.395 0.716 3.257 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.110 -0.383 2.795 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.633 -0.565 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.920 -2.078 4.367 1.00 0.00 H new ATOM 0 HE ARG A 13 4.389 -0.718 4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.124 -1.824 6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.409 -2.209 8.007 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.027 -1.273 5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.609 -1.898 7.424 1.00 0.00 H new HETATM 208 N ABA A 14 0.686 -3.611 1.539 1.00 0.00 N HETATM 209 CA ABA A 14 -0.632 -3.863 1.014 1.00 0.00 C HETATM 210 C ABA A 14 -1.636 -3.043 1.781 1.00 0.00 C HETATM 211 O ABA A 14 -1.961 -3.340 2.941 1.00 0.00 O HETATM 212 CB ABA A 14 -0.978 -5.357 1.066 1.00 0.00 C HETATM 213 CG ABA A 14 -2.314 -5.700 0.442 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.311 -5.406 -0.608 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.108 -5.167 0.966 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.486 -6.774 0.518 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.979 -5.683 2.106 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.195 -5.919 0.557 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.658 -3.569 -0.035 1.00 0.00 H new ATOM 221 N VAL A 15 -2.080 -1.991 1.166 1.00 0.00 N ATOM 222 CA VAL A 15 -3.025 -1.115 1.773 1.00 0.00 C ATOM 223 C VAL A 15 -4.418 -1.546 1.380 1.00 0.00 C ATOM 224 O VAL A 15 -4.799 -1.465 0.206 1.00 0.00 O ATOM 225 CB VAL A 15 -2.796 0.363 1.336 1.00 0.00 C ATOM 226 CG1 VAL A 15 -3.785 1.302 2.023 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.363 0.800 1.622 1.00 0.00 C ATOM 0 H VAL A 15 -1.794 -1.717 0.226 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.900 -1.169 2.854 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.966 0.418 0.261 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.600 2.326 1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.803 1.015 1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.659 1.236 3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.229 1.835 1.308 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.163 0.716 2.690 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.671 0.162 1.072 1.00 0.00 H new ATOM 237 N CYS A 16 -5.139 -2.055 2.329 1.00 0.00 N ATOM 238 CA CYS A 16 -6.512 -2.408 2.126 1.00 0.00 C ATOM 239 C CYS A 16 -7.364 -1.368 2.801 1.00 0.00 C ATOM 240 O CYS A 16 -7.251 -1.142 4.017 1.00 0.00 O ATOM 241 CB CYS A 16 -6.819 -3.813 2.664 1.00 0.00 C ATOM 242 SG CYS A 16 -5.934 -5.166 1.805 1.00 0.00 S ATOM 0 H CYS A 16 -4.792 -2.239 3.270 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.730 -2.434 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.566 -3.846 3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.892 -3.991 2.587 1.00 0.00 H new ATOM 247 N ARG A 17 -8.145 -0.679 2.017 1.00 0.00 N ATOM 248 CA ARG A 17 -8.985 0.365 2.503 1.00 0.00 C ATOM 249 C ARG A 17 -10.234 0.392 1.663 1.00 0.00 C ATOM 250 O ARG A 17 -10.158 0.248 0.447 1.00 0.00 O ATOM 251 CB ARG A 17 -8.251 1.712 2.400 1.00 0.00 C ATOM 252 CG ARG A 17 -8.990 2.887 3.027 1.00 0.00 C ATOM 253 CD ARG A 17 -9.152 2.705 4.531 1.00 0.00 C ATOM 254 NE ARG A 17 -7.856 2.569 5.217 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.687 2.230 6.504 1.00 0.00 C ATOM 256 NH1 ARG A 17 -8.736 2.058 7.305 1.00 0.00 N ATOM 257 NH2 ARG A 17 -6.465 2.096 6.987 1.00 0.00 N ATOM 0 H ARG A 17 -8.213 -0.833 1.011 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.241 0.190 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.276 1.617 2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.071 1.933 1.348 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.445 3.810 2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.971 2.990 2.564 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.691 3.558 4.943 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.759 1.820 4.725 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.016 2.748 4.667 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.681 2.184 6.942 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.595 1.800 8.282 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.658 2.250 6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.328 1.839 7.964 1.00 0.00 H new ATOM 271 N ARG A 18 -11.382 0.497 2.317 1.00 0.00 N ATOM 272 CA ARG A 18 -12.696 0.603 1.660 1.00 0.00 C ATOM 273 C ARG A 18 -13.051 -0.706 0.898 1.00 0.00 C ATOM 274 O ARG A 18 -14.049 -0.782 0.183 1.00 0.00 O ATOM 275 CB ARG A 18 -12.755 1.859 0.729 1.00 0.00 C ATOM 276 CG ARG A 18 -14.133 2.191 0.149 1.00 0.00 C ATOM 277 CD ARG A 18 -15.128 2.557 1.242 1.00 0.00 C ATOM 278 NE ARG A 18 -14.764 3.806 1.927 1.00 0.00 N ATOM 279 CZ ARG A 18 -14.887 4.042 3.245 1.00 0.00 C ATOM 280 NH1 ARG A 18 -15.263 3.073 4.075 1.00 0.00 N ATOM 281 NH2 ARG A 18 -14.614 5.251 3.725 1.00 0.00 N ATOM 0 H ARG A 18 -11.438 0.512 3.335 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.453 0.737 2.433 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.400 2.723 1.292 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.060 1.709 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.043 3.019 -0.554 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.508 1.336 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.122 2.659 0.807 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.180 1.747 1.970 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.385 4.559 1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -15.461 2.140 3.713 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -15.353 3.263 5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.313 5.994 3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.706 5.436 4.724 1.00 0.00 H new TER 295 ARG A 18