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= -0.324 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.414 -1.685 0.276 1.00 0.00 N ATOM 2 CA GLY A 1 -12.596 -2.931 -0.415 1.00 0.00 C ATOM 3 C GLY A 1 -11.517 -3.163 -1.450 1.00 0.00 C ATOM 4 O GLY A 1 -11.496 -4.199 -2.110 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.173 -1.562 0.976 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.591 -3.750 0.305 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.572 -2.938 -0.900 1.00 0.00 H new ATOM 8 N VAL A 2 -10.611 -2.214 -1.596 1.00 0.00 N ATOM 9 CA VAL A 2 -9.554 -2.339 -2.569 1.00 0.00 C ATOM 10 C VAL A 2 -8.203 -2.391 -1.849 1.00 0.00 C ATOM 11 O VAL A 2 -8.001 -1.713 -0.839 1.00 0.00 O ATOM 12 CB VAL A 2 -9.607 -1.194 -3.644 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.361 0.191 -3.059 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.664 -1.470 -4.796 1.00 0.00 C ATOM 0 H VAL A 2 -10.590 -1.351 -1.052 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.691 -3.270 -3.118 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.627 -1.192 -4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.411 0.936 -3.853 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.121 0.409 -2.309 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.375 0.220 -2.596 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.727 -0.658 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.643 -1.544 -4.421 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.942 -2.408 -5.277 1.00 0.00 H new ATOM 24 N CYS A 3 -7.316 -3.214 -2.328 1.00 0.00 N ATOM 25 CA CYS A 3 -6.031 -3.371 -1.707 1.00 0.00 C ATOM 26 C CYS A 3 -4.951 -2.698 -2.515 1.00 0.00 C ATOM 27 O CYS A 3 -4.906 -2.815 -3.742 1.00 0.00 O ATOM 28 CB CYS A 3 -5.719 -4.846 -1.482 1.00 0.00 C ATOM 29 SG CYS A 3 -6.958 -5.718 -0.448 1.00 0.00 S ATOM 0 H CYS A 3 -7.461 -3.793 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.062 -2.882 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.651 -5.345 -2.449 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.740 -4.932 -1.010 1.00 0.00 H new ATOM 34 N ARG A 4 -4.125 -1.949 -1.837 1.00 0.00 N ATOM 35 CA ARG A 4 -3.015 -1.275 -2.442 1.00 0.00 C ATOM 36 C ARG A 4 -1.743 -1.823 -1.862 1.00 0.00 C ATOM 37 O ARG A 4 -1.517 -1.721 -0.651 1.00 0.00 O ATOM 38 CB ARG A 4 -3.061 0.233 -2.168 1.00 0.00 C ATOM 39 CG ARG A 4 -4.305 0.952 -2.647 1.00 0.00 C ATOM 40 CD ARG A 4 -4.505 0.832 -4.152 1.00 0.00 C ATOM 41 NE ARG A 4 -5.644 1.639 -4.593 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.423 1.390 -5.655 1.00 0.00 C ATOM 43 NH1 ARG A 4 -6.166 0.366 -6.475 1.00 0.00 N ATOM 44 NH2 ARG A 4 -7.456 2.175 -5.897 1.00 0.00 N ATOM 0 H ARG A 4 -4.208 -1.789 -0.833 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.061 -1.436 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.964 0.391 -1.094 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.193 0.695 -2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.176 0.545 -2.134 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.239 2.006 -2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.602 1.156 -4.670 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.669 -0.212 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.865 2.468 -4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.366 -0.241 -6.297 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.770 0.192 -7.278 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.655 2.962 -5.279 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.056 1.995 -6.702 1.00 0.00 H new HETATM 58 N ABA A 5 -0.951 -2.431 -2.681 1.00 0.00 N HETATM 59 CA ABA A 5 0.326 -2.911 -2.265 1.00 0.00 C HETATM 60 C ABA A 5 1.306 -1.783 -2.464 1.00 0.00 C HETATM 61 O ABA A 5 1.832 -1.573 -3.575 1.00 0.00 O HETATM 62 CB ABA A 5 0.742 -4.156 -3.064 1.00 0.00 C HETATM 63 CG ABA A 5 2.052 -4.774 -2.611 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.970 -5.076 -1.567 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.854 -4.043 -2.715 1.00 0.00 H new HETATM 0 HG1 ABA A 5 2.274 -5.647 -3.225 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.824 -3.888 -4.117 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.046 -4.905 -2.986 1.00 0.00 H new HETATM 0 HA ABA A 5 0.298 -3.216 -1.219 1.00 0.00 H new ATOM 71 N VAL A 6 1.475 -1.000 -1.437 1.00 0.00 N ATOM 72 CA VAL A 6 2.376 0.100 -1.497 1.00 0.00 C ATOM 73 C VAL A 6 3.767 -0.390 -1.329 1.00 0.00 C ATOM 74 O VAL A 6 4.076 -1.147 -0.411 1.00 0.00 O ATOM 75 CB VAL A 6 2.023 1.253 -0.514 1.00 0.00 C ATOM 76 CG1 VAL A 6 1.854 0.768 0.918 1.00 0.00 C ATOM 77 CG2 VAL A 6 3.047 2.381 -0.572 1.00 0.00 C ATOM 0 H VAL A 6 0.994 -1.110 -0.544 1.00 0.00 H new ATOM 0 HA VAL A 6 2.279 0.554 -2.483 1.00 0.00 H new ATOM 0 HB VAL A 6 1.061 1.644 -0.846 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.609 1.613 1.562 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.050 0.033 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.782 0.310 1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.764 3.166 0.129 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.030 1.994 -0.305 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.080 2.791 -1.581 1.00 0.00 H new HETATM 87 N ABA A 7 4.571 0.007 -2.226 1.00 0.00 N HETATM 88 CA ABA A 7 5.922 -0.438 -2.276 1.00 0.00 C HETATM 89 C ABA A 7 6.840 0.744 -2.119 1.00 0.00 C HETATM 90 O ABA A 7 7.140 1.462 -3.079 1.00 0.00 O HETATM 91 CB ABA A 7 6.181 -1.187 -3.587 1.00 0.00 C HETATM 92 CG ABA A 7 7.578 -1.741 -3.711 1.00 0.00 C HETATM 0 HG3 ABA A 7 7.765 -2.442 -2.898 1.00 0.00 H new HETATM 0 HG2 ABA A 7 8.299 -0.925 -3.659 1.00 0.00 H new HETATM 0 HG1 ABA A 7 7.682 -2.257 -4.666 1.00 0.00 H new HETATM 0 HB3 ABA A 7 5.993 -0.512 -4.422 1.00 0.00 H new HETATM 0 HB2 ABA A 7 5.467 -2.006 -3.672 1.00 0.00 H new HETATM 0 HA ABA A 7 6.116 -1.133 -1.459 1.00 0.00 H new ATOM 100 N ARG A 8 7.284 0.948 -0.918 1.00 0.00 N ATOM 101 CA ARG A 8 8.141 2.054 -0.584 1.00 0.00 C ATOM 102 C ARG A 8 9.578 1.624 -0.761 1.00 0.00 C ATOM 103 O ARG A 8 10.320 1.459 0.215 1.00 0.00 O ATOM 104 CB ARG A 8 7.876 2.513 0.856 1.00 0.00 C ATOM 105 CG ARG A 8 6.436 2.925 1.102 1.00 0.00 C ATOM 106 CD ARG A 8 6.219 3.435 2.512 1.00 0.00 C ATOM 107 NE ARG A 8 6.913 4.702 2.768 1.00 0.00 N ATOM 108 CZ ARG A 8 6.662 5.506 3.818 1.00 0.00 C ATOM 109 NH1 ARG A 8 5.790 5.139 4.746 1.00 0.00 N ATOM 110 NH2 ARG A 8 7.276 6.674 3.933 1.00 0.00 N ATOM 0 H ARG A 8 7.061 0.344 -0.127 1.00 0.00 H new ATOM 0 HA ARG A 8 7.936 2.898 -1.243 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.137 1.706 1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.531 3.353 1.088 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.155 3.701 0.390 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.780 2.073 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.151 3.569 2.685 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.566 2.685 3.223 1.00 0.00 H new ATOM 0 HE ARG A 8 7.633 4.993 2.107 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.306 4.245 4.666 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.603 5.751 5.540 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.945 6.971 3.223 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.080 7.277 4.732 1.00 0.00 H new ATOM 124 N ARG A 9 9.932 1.404 -2.025 1.00 0.00 N ATOM 125 CA ARG A 9 11.245 0.940 -2.451 1.00 0.00 C ATOM 126 C ARG A 9 11.637 -0.347 -1.720 1.00 0.00 C ATOM 127 O ARG A 9 12.470 -0.357 -0.823 1.00 0.00 O ATOM 128 CB ARG A 9 12.300 2.067 -2.344 1.00 0.00 C ATOM 129 CG ARG A 9 13.684 1.686 -2.849 1.00 0.00 C ATOM 130 CD ARG A 9 14.588 2.902 -3.007 1.00 0.00 C ATOM 131 NE ARG A 9 14.814 3.643 -1.755 1.00 0.00 N ATOM 132 CZ ARG A 9 15.957 4.282 -1.443 1.00 0.00 C ATOM 133 NH1 ARG A 9 16.997 4.229 -2.265 1.00 0.00 N ATOM 134 NH2 ARG A 9 16.046 4.976 -0.313 1.00 0.00 N ATOM 0 H ARG A 9 9.290 1.549 -2.804 1.00 0.00 H new ATOM 0 HA ARG A 9 11.199 0.680 -3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.947 2.932 -2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.380 2.375 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.142 0.981 -2.155 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.592 1.175 -3.808 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.550 2.578 -3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.149 3.576 -3.743 1.00 0.00 H new ATOM 0 HE ARG A 9 14.052 3.674 -1.077 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.932 3.703 -3.136 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.862 4.714 -2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.247 5.025 0.320 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.913 5.459 -0.078 1.00 0.00 H new ATOM 148 N GLY A 10 10.982 -1.421 -2.081 1.00 0.00 N ATOM 149 CA GLY A 10 11.252 -2.698 -1.463 1.00 0.00 C ATOM 150 C GLY A 10 10.307 -3.008 -0.326 1.00 0.00 C ATOM 151 O GLY A 10 9.907 -4.159 -0.142 1.00 0.00 O ATOM 0 H GLY A 10 10.258 -1.439 -2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.179 -3.484 -2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.277 -2.707 -1.091 1.00 0.00 H new ATOM 155 N VAL A 11 9.942 -1.995 0.433 1.00 0.00 N ATOM 156 CA VAL A 11 9.050 -2.175 1.560 1.00 0.00 C ATOM 157 C VAL A 11 7.613 -2.220 1.057 1.00 0.00 C ATOM 158 O VAL A 11 7.006 -1.178 0.785 1.00 0.00 O ATOM 159 CB VAL A 11 9.210 -1.036 2.609 1.00 0.00 C ATOM 160 CG1 VAL A 11 8.335 -1.289 3.833 1.00 0.00 C ATOM 161 CG2 VAL A 11 10.672 -0.884 3.021 1.00 0.00 C ATOM 0 H VAL A 11 10.251 -1.034 0.289 1.00 0.00 H new ATOM 0 HA VAL A 11 9.305 -3.113 2.053 1.00 0.00 H new ATOM 0 HB VAL A 11 8.882 -0.106 2.145 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.467 -0.478 4.549 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.289 -1.338 3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.622 -2.232 4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.762 -0.083 3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.026 -1.818 3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.274 -0.643 2.145 1.00 0.00 H new HETATM 171 N ABA A 12 7.102 -3.414 0.903 1.00 0.00 N HETATM 172 CA ABA A 12 5.763 -3.627 0.401 1.00 0.00 C HETATM 173 C ABA A 12 4.801 -3.838 1.546 1.00 0.00 C HETATM 174 O ABA A 12 5.093 -4.575 2.491 1.00 0.00 O HETATM 175 CB ABA A 12 5.720 -4.842 -0.525 1.00 0.00 C HETATM 176 CG ABA A 12 6.595 -4.714 -1.747 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.632 -4.581 -1.439 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.277 -3.852 -2.333 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.509 -5.616 -2.352 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.691 -5.007 -0.844 1.00 0.00 H new HETATM 0 HB2 ABA A 12 6.025 -5.725 0.037 1.00 0.00 H new HETATM 0 HA ABA A 12 5.469 -2.741 -0.161 1.00 0.00 H new ATOM 184 N ARG A 13 3.689 -3.176 1.490 1.00 0.00 N ATOM 185 CA ARG A 13 2.651 -3.330 2.477 1.00 0.00 C ATOM 186 C ARG A 13 1.306 -3.304 1.770 1.00 0.00 C ATOM 187 O ARG A 13 1.016 -2.373 1.026 1.00 0.00 O ATOM 188 CB ARG A 13 2.745 -2.208 3.517 1.00 0.00 C ATOM 189 CG ARG A 13 1.780 -2.354 4.674 1.00 0.00 C ATOM 190 CD ARG A 13 1.976 -1.259 5.701 1.00 0.00 C ATOM 191 NE ARG A 13 1.110 -1.446 6.867 1.00 0.00 N ATOM 192 CZ ARG A 13 1.206 -0.769 8.022 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.124 0.177 8.176 1.00 0.00 N ATOM 194 NH2 ARG A 13 0.379 -1.047 9.021 1.00 0.00 N ATOM 0 H ARG A 13 3.468 -2.506 0.754 1.00 0.00 H new ATOM 0 HA ARG A 13 2.765 -4.279 3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.762 -2.174 3.908 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.562 -1.254 3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.756 -2.326 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.920 -3.326 5.146 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.018 -1.243 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.768 -0.291 5.245 1.00 0.00 H new ATOM 0 HE ARG A 13 0.374 -2.148 6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.765 0.395 7.413 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.189 0.686 9.058 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.328 -1.774 8.911 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.450 -0.534 9.900 1.00 0.00 H new HETATM 208 N ABA A 14 0.517 -4.329 1.960 1.00 0.00 N HETATM 209 CA ABA A 14 -0.767 -4.416 1.302 1.00 0.00 C HETATM 210 C ABA A 14 -1.849 -3.870 2.217 1.00 0.00 C HETATM 211 O ABA A 14 -2.266 -4.525 3.176 1.00 0.00 O HETATM 212 CB ABA A 14 -1.067 -5.865 0.887 1.00 0.00 C HETATM 213 CG ABA A 14 -2.349 -6.032 0.093 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.289 -5.443 -0.822 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.194 -5.689 0.690 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.486 -7.083 -0.160 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.125 -6.483 1.783 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.234 -6.241 0.293 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.745 -3.813 0.394 1.00 0.00 H new ATOM 221 N VAL A 15 -2.267 -2.665 1.951 1.00 0.00 N ATOM 222 CA VAL A 15 -3.287 -2.034 2.750 1.00 0.00 C ATOM 223 C VAL A 15 -4.620 -2.090 2.016 1.00 0.00 C ATOM 224 O VAL A 15 -4.725 -1.681 0.854 1.00 0.00 O ATOM 225 CB VAL A 15 -2.906 -0.563 3.150 1.00 0.00 C ATOM 226 CG1 VAL A 15 -2.615 0.313 1.931 1.00 0.00 C ATOM 227 CG2 VAL A 15 -3.991 0.067 4.024 1.00 0.00 C ATOM 0 H VAL A 15 -1.916 -2.094 1.182 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.377 -2.586 3.685 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.985 -0.622 3.730 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.357 1.320 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.782 -0.110 1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.498 0.355 1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.702 1.085 4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.933 0.087 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.113 -0.521 4.933 1.00 0.00 H new ATOM 237 N CYS A 16 -5.614 -2.642 2.653 1.00 0.00 N ATOM 238 CA CYS A 16 -6.908 -2.754 2.041 1.00 0.00 C ATOM 239 C CYS A 16 -7.861 -1.750 2.639 1.00 0.00 C ATOM 240 O CYS A 16 -8.102 -1.737 3.852 1.00 0.00 O ATOM 241 CB CYS A 16 -7.437 -4.176 2.154 1.00 0.00 C ATOM 242 SG CYS A 16 -6.313 -5.450 1.460 1.00 0.00 S ATOM 0 H CYS A 16 -5.553 -3.022 3.598 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.815 -2.528 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.620 -4.402 3.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.398 -4.237 1.643 1.00 0.00 H new ATOM 247 N ARG A 17 -8.376 -0.897 1.802 1.00 0.00 N ATOM 248 CA ARG A 17 -9.256 0.159 2.215 1.00 0.00 C ATOM 249 C ARG A 17 -10.323 0.322 1.156 1.00 0.00 C ATOM 250 O ARG A 17 -10.019 0.228 -0.025 1.00 0.00 O ATOM 251 CB ARG A 17 -8.447 1.450 2.377 1.00 0.00 C ATOM 252 CG ARG A 17 -9.238 2.661 2.837 1.00 0.00 C ATOM 253 CD ARG A 17 -8.325 3.863 2.966 1.00 0.00 C ATOM 254 NE ARG A 17 -9.036 5.063 3.399 1.00 0.00 N ATOM 255 CZ ARG A 17 -8.471 6.262 3.599 1.00 0.00 C ATOM 256 NH1 ARG A 17 -7.165 6.433 3.424 1.00 0.00 N ATOM 257 NH2 ARG A 17 -9.215 7.282 3.985 1.00 0.00 N ATOM 0 H ARG A 17 -8.194 -0.915 0.798 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.727 -0.073 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.645 1.268 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.976 1.686 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.035 2.875 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.713 2.452 3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.532 3.638 3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.846 4.055 2.006 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.040 4.983 3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.582 5.648 3.135 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.745 7.350 3.579 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.217 7.156 4.130 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.788 8.196 4.138 1.00 0.00 H new ATOM 271 N ARG A 18 -11.577 0.487 1.582 1.00 0.00 N ATOM 272 CA ARG A 18 -12.737 0.692 0.681 1.00 0.00 C ATOM 273 C ARG A 18 -13.046 -0.601 -0.111 1.00 0.00 C ATOM 274 O ARG A 18 -13.850 -0.608 -1.046 1.00 0.00 O ATOM 275 CB ARG A 18 -12.479 1.880 -0.285 1.00 0.00 C ATOM 276 CG ARG A 18 -13.685 2.368 -1.083 1.00 0.00 C ATOM 277 CD ARG A 18 -13.266 3.399 -2.116 1.00 0.00 C ATOM 278 NE ARG A 18 -12.511 4.503 -1.511 1.00 0.00 N ATOM 279 CZ ARG A 18 -11.733 5.363 -2.174 1.00 0.00 C ATOM 280 NH1 ARG A 18 -11.673 5.332 -3.501 1.00 0.00 N ATOM 281 NH2 ARG A 18 -11.027 6.261 -1.498 1.00 0.00 N ATOM 0 H ARG A 18 -11.829 0.484 2.570 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.606 0.934 1.292 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.090 2.717 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.698 1.588 -0.987 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.165 1.524 -1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.422 2.802 -0.408 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.657 2.919 -2.882 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.151 3.794 -2.614 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.587 4.623 -0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -12.223 4.648 -4.021 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.077 5.992 -4.000 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.081 6.291 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.430 6.921 -1.997 1.00 0.00 H new TER 295 ARG A 18