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= -0.19 (180deg=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.206 -0.218 1.334 1.00 0.00 N ATOM 2 CA GLY A 1 -11.605 -1.587 1.216 1.00 0.00 C ATOM 3 C GLY A 1 -10.753 -2.387 0.244 1.00 0.00 C ATOM 4 O GLY A 1 -10.737 -3.618 0.306 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.828 0.268 2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.558 -2.056 2.199 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.645 -1.627 0.893 1.00 0.00 H new ATOM 8 N VAL A 2 -10.014 -1.722 -0.629 1.00 0.00 N ATOM 9 CA VAL A 2 -9.263 -2.454 -1.631 1.00 0.00 C ATOM 10 C VAL A 2 -7.798 -2.646 -1.256 1.00 0.00 C ATOM 11 O VAL A 2 -7.065 -1.680 -1.024 1.00 0.00 O ATOM 12 CB VAL A 2 -9.419 -1.893 -3.087 1.00 0.00 C ATOM 13 CG1 VAL A 2 -10.855 -2.042 -3.567 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.979 -0.436 -3.196 1.00 0.00 C ATOM 0 H VAL A 2 -9.920 -0.707 -0.665 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.724 -3.442 -1.642 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.762 -2.483 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.943 -1.647 -4.579 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.132 -3.096 -3.563 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.520 -1.490 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.106 -0.093 -4.223 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.586 0.178 -2.531 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.930 -0.350 -2.912 1.00 0.00 H new ATOM 24 N CYS A 3 -7.399 -3.893 -1.140 1.00 0.00 N ATOM 25 CA CYS A 3 -6.025 -4.238 -0.832 1.00 0.00 C ATOM 26 C CYS A 3 -5.142 -4.168 -2.045 1.00 0.00 C ATOM 27 O CYS A 3 -5.191 -5.035 -2.931 1.00 0.00 O ATOM 28 CB CYS A 3 -5.903 -5.598 -0.142 1.00 0.00 C ATOM 29 SG CYS A 3 -6.038 -5.555 1.693 1.00 0.00 S ATOM 0 H CYS A 3 -8.015 -4.697 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.676 -3.486 -0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.678 -6.257 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.943 -6.040 -0.410 1.00 0.00 H new ATOM 34 N ARG A 4 -4.344 -3.132 -2.089 1.00 0.00 N ATOM 35 CA ARG A 4 -3.418 -2.921 -3.154 1.00 0.00 C ATOM 36 C ARG A 4 -2.034 -3.255 -2.686 1.00 0.00 C ATOM 37 O ARG A 4 -1.659 -2.926 -1.560 1.00 0.00 O ATOM 38 CB ARG A 4 -3.469 -1.480 -3.658 1.00 0.00 C ATOM 39 CG ARG A 4 -4.832 -1.054 -4.161 1.00 0.00 C ATOM 40 CD ARG A 4 -5.347 -2.013 -5.217 1.00 0.00 C ATOM 41 NE ARG A 4 -6.620 -1.572 -5.758 1.00 0.00 N ATOM 42 CZ ARG A 4 -7.509 -2.343 -6.378 1.00 0.00 C ATOM 43 NH1 ARG A 4 -7.281 -3.645 -6.561 1.00 0.00 N ATOM 44 NH2 ARG A 4 -8.624 -1.801 -6.824 1.00 0.00 N ATOM 0 H ARG A 4 -4.325 -2.406 -1.373 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.692 -3.573 -3.983 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.165 -0.812 -2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.742 -1.361 -4.462 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.534 -1.013 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.772 -0.048 -4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.617 -2.096 -6.022 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.459 -3.007 -4.784 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.853 -0.584 -5.653 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.414 -4.063 -6.223 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.974 -4.222 -7.039 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.795 -0.804 -6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.316 -2.378 -7.302 1.00 0.00 H new HETATM 58 N ABA A 5 -1.304 -3.917 -3.519 1.00 0.00 N HETATM 59 CA ABA A 5 0.044 -4.303 -3.230 1.00 0.00 C HETATM 60 C ABA A 5 0.964 -3.183 -3.708 1.00 0.00 C HETATM 61 O ABA A 5 1.360 -3.132 -4.888 1.00 0.00 O HETATM 62 CB ABA A 5 0.349 -5.631 -3.937 1.00 0.00 C HETATM 63 CG ABA A 5 1.677 -6.240 -3.568 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.702 -6.437 -2.496 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.479 -5.549 -3.828 1.00 0.00 H new HETATM 0 HG1 ABA A 5 1.812 -7.175 -4.112 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.324 -5.469 -5.015 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.442 -6.344 -3.703 1.00 0.00 H new HETATM 0 HA ABA A 5 0.197 -4.455 -2.162 1.00 0.00 H new ATOM 71 N VAL A 6 1.266 -2.279 -2.811 1.00 0.00 N ATOM 72 CA VAL A 6 2.039 -1.109 -3.141 1.00 0.00 C ATOM 73 C VAL A 6 3.398 -1.154 -2.499 1.00 0.00 C ATOM 74 O VAL A 6 3.572 -1.682 -1.400 1.00 0.00 O ATOM 75 CB VAL A 6 1.284 0.204 -2.764 1.00 0.00 C ATOM 76 CG1 VAL A 6 0.901 0.248 -1.291 1.00 0.00 C ATOM 77 CG2 VAL A 6 2.061 1.460 -3.159 1.00 0.00 C ATOM 0 H VAL A 6 0.983 -2.333 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 6 2.179 -1.108 -4.222 1.00 0.00 H new ATOM 0 HB VAL A 6 0.362 0.193 -3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.378 1.181 -1.079 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.249 -0.594 -1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.801 0.189 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.491 2.345 -2.874 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.024 1.468 -2.648 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.223 1.464 -4.237 1.00 0.00 H new HETATM 87 N ABA A 7 4.343 -0.627 -3.196 1.00 0.00 N HETATM 88 CA ABA A 7 5.688 -0.559 -2.722 1.00 0.00 C HETATM 89 C ABA A 7 5.878 0.771 -2.029 1.00 0.00 C HETATM 90 O ABA A 7 5.895 1.827 -2.666 1.00 0.00 O HETATM 91 CB ABA A 7 6.691 -0.726 -3.873 1.00 0.00 C HETATM 92 CG ABA A 7 8.144 -0.721 -3.425 1.00 0.00 C HETATM 0 HG3 ABA A 7 8.312 -1.541 -2.727 1.00 0.00 H new HETATM 0 HG2 ABA A 7 8.370 0.225 -2.934 1.00 0.00 H new HETATM 0 HG1 ABA A 7 8.793 -0.843 -4.292 1.00 0.00 H new HETATM 0 HB3 ABA A 7 6.540 0.077 -4.594 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.483 -1.662 -4.391 1.00 0.00 H new HETATM 0 HA ABA A 7 5.872 -1.373 -2.021 1.00 0.00 H new ATOM 100 N ARG A 8 5.953 0.721 -0.741 1.00 0.00 N ATOM 101 CA ARG A 8 6.154 1.886 0.062 1.00 0.00 C ATOM 102 C ARG A 8 7.352 1.634 0.952 1.00 0.00 C ATOM 103 O ARG A 8 7.480 0.549 1.504 1.00 0.00 O ATOM 104 CB ARG A 8 4.901 2.195 0.902 1.00 0.00 C ATOM 105 CG ARG A 8 4.532 1.122 1.919 1.00 0.00 C ATOM 106 CD ARG A 8 3.344 1.539 2.754 1.00 0.00 C ATOM 107 NE ARG A 8 3.129 0.639 3.886 1.00 0.00 N ATOM 108 CZ ARG A 8 2.056 0.646 4.675 1.00 0.00 C ATOM 109 NH1 ARG A 8 1.042 1.477 4.429 1.00 0.00 N ATOM 110 NH2 ARG A 8 2.001 -0.173 5.715 1.00 0.00 N ATOM 0 H ARG A 8 5.875 -0.144 -0.206 1.00 0.00 H new ATOM 0 HA ARG A 8 6.335 2.753 -0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.057 3.136 1.429 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.057 2.343 0.228 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.305 0.190 1.401 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.385 0.926 2.569 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.497 2.554 3.121 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.450 1.557 2.130 1.00 0.00 H new ATOM 0 HE ARG A 8 3.857 -0.047 4.087 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.085 2.113 3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.223 1.477 5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.778 -0.805 5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.182 -0.172 6.322 1.00 0.00 H new ATOM 124 N ARG A 9 8.264 2.594 1.019 1.00 0.00 N ATOM 125 CA ARG A 9 9.488 2.492 1.838 1.00 0.00 C ATOM 126 C ARG A 9 10.326 1.268 1.373 1.00 0.00 C ATOM 127 O ARG A 9 11.027 0.616 2.152 1.00 0.00 O ATOM 128 CB ARG A 9 9.104 2.410 3.351 1.00 0.00 C ATOM 129 CG ARG A 9 10.249 2.532 4.357 1.00 0.00 C ATOM 130 CD ARG A 9 10.975 3.856 4.215 1.00 0.00 C ATOM 131 NE ARG A 9 12.009 4.042 5.245 1.00 0.00 N ATOM 132 CZ ARG A 9 13.017 4.923 5.164 1.00 0.00 C ATOM 133 NH1 ARG A 9 13.156 5.668 4.081 1.00 0.00 N ATOM 134 NH2 ARG A 9 13.888 5.049 6.167 1.00 0.00 N ATOM 0 H ARG A 9 8.186 3.474 0.509 1.00 0.00 H new ATOM 0 HA ARG A 9 10.106 3.380 1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.380 3.198 3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.600 1.459 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.857 2.438 5.370 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.953 1.712 4.210 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.435 3.911 3.228 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.254 4.671 4.277 1.00 0.00 H new ATOM 0 HE ARG A 9 11.955 3.459 6.080 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.497 5.572 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.922 6.338 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.790 4.473 7.003 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.652 5.721 6.098 1.00 0.00 H new ATOM 148 N GLY A 10 10.205 0.948 0.087 1.00 0.00 N ATOM 149 CA GLY A 10 10.914 -0.181 -0.485 1.00 0.00 C ATOM 150 C GLY A 10 10.288 -1.516 -0.112 1.00 0.00 C ATOM 151 O GLY A 10 10.843 -2.580 -0.410 1.00 0.00 O ATOM 0 H GLY A 10 9.621 1.459 -0.575 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.931 -0.083 -1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 10 11.950 -0.163 -0.147 1.00 0.00 H new ATOM 155 N VAL A 11 9.153 -1.458 0.548 1.00 0.00 N ATOM 156 CA VAL A 11 8.439 -2.619 1.005 1.00 0.00 C ATOM 157 C VAL A 11 7.190 -2.803 0.168 1.00 0.00 C ATOM 158 O VAL A 11 6.339 -1.906 0.106 1.00 0.00 O ATOM 159 CB VAL A 11 8.001 -2.457 2.495 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.249 -3.682 2.995 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.189 -2.158 3.390 1.00 0.00 C ATOM 0 H VAL A 11 8.694 -0.579 0.785 1.00 0.00 H new ATOM 0 HA VAL A 11 9.102 -3.480 0.914 1.00 0.00 H new ATOM 0 HB VAL A 11 7.320 -1.607 2.538 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.961 -3.532 4.035 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.356 -3.833 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.891 -4.559 2.919 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.850 -2.051 4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.907 -2.976 3.327 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.664 -1.232 3.066 1.00 0.00 H new HETATM 171 N ABA A 12 7.098 -3.918 -0.492 1.00 0.00 N HETATM 172 CA ABA A 12 5.907 -4.259 -1.221 1.00 0.00 C HETATM 173 C ABA A 12 4.899 -4.769 -0.195 1.00 0.00 C HETATM 174 O ABA A 12 5.014 -5.899 0.293 1.00 0.00 O HETATM 175 CB ABA A 12 6.225 -5.332 -2.266 1.00 0.00 C HETATM 176 CG ABA A 12 5.075 -5.660 -3.177 1.00 0.00 C HETATM 0 HG3 ABA A 12 4.773 -4.764 -3.719 1.00 0.00 H new HETATM 0 HG2 ABA A 12 4.236 -6.026 -2.586 1.00 0.00 H new HETATM 0 HG1 ABA A 12 5.381 -6.428 -3.888 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.540 -6.241 -1.754 1.00 0.00 H new HETATM 0 HB2 ABA A 12 7.069 -4.998 -2.869 1.00 0.00 H new HETATM 0 HA ABA A 12 5.502 -3.400 -1.756 1.00 0.00 H new ATOM 184 N ARG A 13 3.965 -3.927 0.168 1.00 0.00 N ATOM 185 CA ARG A 13 3.033 -4.228 1.232 1.00 0.00 C ATOM 186 C ARG A 13 1.609 -4.085 0.689 1.00 0.00 C ATOM 187 O ARG A 13 1.295 -3.124 -0.017 1.00 0.00 O ATOM 188 CB ARG A 13 3.292 -3.235 2.395 1.00 0.00 C ATOM 189 CG ARG A 13 2.969 -3.728 3.816 1.00 0.00 C ATOM 190 CD ARG A 13 1.496 -4.001 4.062 1.00 0.00 C ATOM 191 NE ARG A 13 1.248 -4.404 5.454 1.00 0.00 N ATOM 192 CZ ARG A 13 0.043 -4.481 6.045 1.00 0.00 C ATOM 193 NH1 ARG A 13 -1.063 -4.349 5.334 1.00 0.00 N ATOM 194 NH2 ARG A 13 -0.041 -4.761 7.338 1.00 0.00 N ATOM 0 H ARG A 13 3.827 -3.013 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 13 3.161 -5.246 1.600 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.343 -2.946 2.367 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.708 -2.334 2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.533 -4.641 4.008 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.313 -2.983 4.534 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.916 -3.107 3.832 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.153 -4.786 3.388 1.00 0.00 H new ATOM 0 HE ARG A 13 2.061 -4.646 6.021 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.007 -4.187 4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.973 -4.409 5.791 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.807 -4.917 7.882 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.954 -4.820 7.789 1.00 0.00 H new HETATM 208 N ABA A 14 0.776 -5.046 0.992 1.00 0.00 N HETATM 209 CA ABA A 14 -0.597 -5.044 0.546 1.00 0.00 C HETATM 210 C ABA A 14 -1.465 -4.330 1.580 1.00 0.00 C HETATM 211 O ABA A 14 -1.556 -4.761 2.719 1.00 0.00 O HETATM 212 CB ABA A 14 -1.066 -6.490 0.326 1.00 0.00 C HETATM 213 CG ABA A 14 -2.473 -6.618 -0.201 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.549 -6.111 -1.163 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.169 -6.164 0.505 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.720 -7.672 -0.326 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -0.995 -7.029 1.271 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.385 -6.977 -0.371 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.684 -4.510 -0.400 1.00 0.00 H new ATOM 221 N VAL A 15 -2.051 -3.222 1.200 1.00 0.00 N ATOM 222 CA VAL A 15 -2.861 -2.438 2.117 1.00 0.00 C ATOM 223 C VAL A 15 -4.273 -2.227 1.580 1.00 0.00 C ATOM 224 O VAL A 15 -4.456 -1.922 0.401 1.00 0.00 O ATOM 225 CB VAL A 15 -2.210 -1.051 2.451 1.00 0.00 C ATOM 226 CG1 VAL A 15 -0.894 -1.231 3.186 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.991 -0.209 1.193 1.00 0.00 C ATOM 0 H VAL A 15 -1.985 -2.836 0.258 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.917 -3.017 3.039 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.908 -0.520 3.098 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.463 -0.254 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.068 -1.769 4.118 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.204 -1.800 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.538 0.744 1.467 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.330 -0.741 0.509 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.949 -0.029 0.705 1.00 0.00 H new ATOM 237 N CYS A 16 -5.256 -2.422 2.435 1.00 0.00 N ATOM 238 CA CYS A 16 -6.642 -2.186 2.083 1.00 0.00 C ATOM 239 C CYS A 16 -7.008 -0.763 2.373 1.00 0.00 C ATOM 240 O CYS A 16 -7.135 -0.358 3.534 1.00 0.00 O ATOM 241 CB CYS A 16 -7.625 -3.136 2.813 1.00 0.00 C ATOM 242 SG CYS A 16 -7.879 -4.808 2.068 1.00 0.00 S ATOM 0 H CYS A 16 -5.118 -2.748 3.392 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.733 -2.391 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.271 -3.270 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.594 -2.641 2.873 1.00 0.00 H new ATOM 247 N ARG A 17 -7.130 -0.005 1.333 1.00 0.00 N ATOM 248 CA ARG A 17 -7.533 1.361 1.424 1.00 0.00 C ATOM 249 C ARG A 17 -8.834 1.500 0.686 1.00 0.00 C ATOM 250 O ARG A 17 -8.957 1.029 -0.441 1.00 0.00 O ATOM 251 CB ARG A 17 -6.437 2.304 0.896 1.00 0.00 C ATOM 252 CG ARG A 17 -5.981 2.054 -0.534 1.00 0.00 C ATOM 253 CD ARG A 17 -4.837 2.981 -0.885 1.00 0.00 C ATOM 254 NE ARG A 17 -4.321 2.763 -2.239 1.00 0.00 N ATOM 255 CZ ARG A 17 -3.053 2.976 -2.608 1.00 0.00 C ATOM 256 NH1 ARG A 17 -2.149 3.385 -1.711 1.00 0.00 N ATOM 257 NH2 ARG A 17 -2.687 2.781 -3.866 1.00 0.00 N ATOM 0 H ARG A 17 -6.950 -0.322 0.380 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.682 1.653 2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.801 3.329 0.967 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.570 2.227 1.553 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.667 1.017 -0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.812 2.212 -1.222 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.171 4.014 -0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.029 2.841 -0.167 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.973 2.426 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.425 3.536 -0.741 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.183 3.546 -1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.372 2.468 -4.554 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.720 2.944 -4.147 1.00 0.00 H new ATOM 271 N ARG A 18 -9.836 2.017 1.377 1.00 0.00 N ATOM 272 CA ARG A 18 -11.207 2.147 0.861 1.00 0.00 C ATOM 273 C ARG A 18 -11.777 0.730 0.620 1.00 0.00 C ATOM 274 O ARG A 18 -12.682 0.506 -0.187 1.00 0.00 O ATOM 275 CB ARG A 18 -11.256 2.996 -0.428 1.00 0.00 C ATOM 276 CG ARG A 18 -12.650 3.417 -0.844 1.00 0.00 C ATOM 277 CD ARG A 18 -12.644 4.081 -2.195 1.00 0.00 C ATOM 278 NE ARG A 18 -13.976 4.561 -2.565 1.00 0.00 N ATOM 279 CZ ARG A 18 -14.394 4.762 -3.812 1.00 0.00 C ATOM 280 NH1 ARG A 18 -13.619 4.447 -4.845 1.00 0.00 N ATOM 281 NH2 ARG A 18 -15.602 5.264 -4.025 1.00 0.00 N ATOM 0 H ARG A 18 -9.728 2.367 2.329 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.818 2.670 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.647 3.889 -0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.803 2.428 -1.241 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.303 2.544 -0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.061 4.102 -0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.945 4.917 -2.187 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.289 3.376 -2.946 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.633 4.756 -1.810 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.694 4.047 -4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -13.949 4.605 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -16.205 5.494 -3.235 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -15.928 5.420 -4.979 1.00 0.00 H new TER 295 ARG A 18