USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, 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 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= -0.0873 (180deg=-0.0873) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.435 -2.275 0.958 1.00 0.00 N ATOM 2 CA GLY A 1 -12.520 -3.361 0.030 1.00 0.00 C ATOM 3 C GLY A 1 -11.515 -3.279 -1.088 1.00 0.00 C ATOM 4 O GLY A 1 -11.297 -4.268 -1.790 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.154 -2.395 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.378 -4.299 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.523 -3.386 -0.396 1.00 0.00 H new ATOM 8 N VAL A 2 -10.896 -2.127 -1.283 1.00 0.00 N ATOM 9 CA VAL A 2 -9.924 -2.019 -2.348 1.00 0.00 C ATOM 10 C VAL A 2 -8.521 -2.110 -1.775 1.00 0.00 C ATOM 11 O VAL A 2 -8.210 -1.482 -0.758 1.00 0.00 O ATOM 12 CB VAL A 2 -10.114 -0.744 -3.252 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.984 0.550 -2.472 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.156 -0.755 -4.441 1.00 0.00 C ATOM 0 H VAL A 2 -11.044 -1.280 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.088 -2.861 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.135 -0.788 -3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.124 1.396 -3.145 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.741 0.580 -1.689 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.993 0.605 -2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.314 0.139 -5.044 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.128 -0.772 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.341 -1.640 -5.049 1.00 0.00 H new ATOM 24 N CYS A 3 -7.712 -2.927 -2.380 1.00 0.00 N ATOM 25 CA CYS A 3 -6.371 -3.150 -1.928 1.00 0.00 C ATOM 26 C CYS A 3 -5.374 -2.562 -2.902 1.00 0.00 C ATOM 27 O CYS A 3 -5.571 -2.609 -4.123 1.00 0.00 O ATOM 28 CB CYS A 3 -6.109 -4.646 -1.748 1.00 0.00 C ATOM 29 SG CYS A 3 -7.183 -5.472 -0.520 1.00 0.00 S ATOM 0 H CYS A 3 -7.967 -3.463 -3.210 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.250 -2.654 -0.965 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.235 -5.141 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.069 -4.785 -1.452 1.00 0.00 H new ATOM 34 N ARG A 4 -4.348 -1.961 -2.368 1.00 0.00 N ATOM 35 CA ARG A 4 -3.264 -1.433 -3.151 1.00 0.00 C ATOM 36 C ARG A 4 -1.957 -1.844 -2.501 1.00 0.00 C ATOM 37 O ARG A 4 -1.720 -1.545 -1.329 1.00 0.00 O ATOM 38 CB ARG A 4 -3.358 0.097 -3.251 1.00 0.00 C ATOM 39 CG ARG A 4 -2.247 0.728 -4.077 1.00 0.00 C ATOM 40 CD ARG A 4 -2.401 2.232 -4.176 1.00 0.00 C ATOM 41 NE ARG A 4 -1.344 2.842 -5.003 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.452 4.021 -5.635 1.00 0.00 C ATOM 43 NH1 ARG A 4 -2.570 4.729 -5.545 1.00 0.00 N ATOM 44 NH2 ARG A 4 -0.437 4.484 -6.347 1.00 0.00 N ATOM 0 H ARG A 4 -4.239 -1.822 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.316 -1.832 -4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.320 0.365 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.336 0.519 -2.246 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.282 0.491 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.249 0.296 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.376 2.469 -4.601 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.375 2.666 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.467 2.331 -5.102 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.353 4.378 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.647 5.624 -6.027 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.426 3.945 -6.415 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.518 5.380 -6.828 1.00 0.00 H new HETATM 58 N ABA A 5 -1.146 -2.563 -3.220 1.00 0.00 N HETATM 59 CA ABA A 5 0.131 -2.980 -2.706 1.00 0.00 C HETATM 60 C ABA A 5 1.194 -2.032 -3.200 1.00 0.00 C HETATM 61 O ABA A 5 1.502 -1.990 -4.394 1.00 0.00 O HETATM 62 CB ABA A 5 0.443 -4.422 -3.118 1.00 0.00 C HETATM 63 CG ABA A 5 1.743 -4.961 -2.538 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.692 -4.941 -1.449 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.575 -4.342 -2.874 1.00 0.00 H new HETATM 0 HG1 ABA A 5 1.894 -5.987 -2.875 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.491 -4.476 -4.206 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.378 -5.065 -2.803 1.00 0.00 H new HETATM 0 HA ABA A 5 0.107 -2.954 -1.617 1.00 0.00 H new ATOM 71 N VAL A 6 1.704 -1.237 -2.316 1.00 0.00 N ATOM 72 CA VAL A 6 2.742 -0.299 -2.663 1.00 0.00 C ATOM 73 C VAL A 6 4.073 -0.831 -2.190 1.00 0.00 C ATOM 74 O VAL A 6 4.120 -1.629 -1.253 1.00 0.00 O ATOM 75 CB VAL A 6 2.486 1.116 -2.074 1.00 0.00 C ATOM 76 CG1 VAL A 6 1.204 1.695 -2.635 1.00 0.00 C ATOM 77 CG2 VAL A 6 2.433 1.093 -0.546 1.00 0.00 C ATOM 0 H VAL A 6 1.420 -1.213 -1.337 1.00 0.00 H new ATOM 0 HA VAL A 6 2.746 -0.191 -3.748 1.00 0.00 H new ATOM 0 HB VAL A 6 3.323 1.751 -2.366 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.037 2.686 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.283 1.770 -3.720 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.368 1.046 -2.376 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.252 2.101 -0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.627 0.436 -0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.382 0.726 -0.155 1.00 0.00 H new HETATM 87 N ABA A 7 5.131 -0.427 -2.825 1.00 0.00 N HETATM 88 CA ABA A 7 6.431 -0.885 -2.449 1.00 0.00 C HETATM 89 C ABA A 7 7.364 0.306 -2.320 1.00 0.00 C HETATM 90 O ABA A 7 7.911 0.809 -3.301 1.00 0.00 O HETATM 91 CB ABA A 7 6.962 -1.905 -3.460 1.00 0.00 C HETATM 92 CG ABA A 7 8.239 -2.584 -3.023 1.00 0.00 C HETATM 0 HG3 ABA A 7 8.067 -3.115 -2.087 1.00 0.00 H new HETATM 0 HG2 ABA A 7 9.018 -1.835 -2.878 1.00 0.00 H new HETATM 0 HG1 ABA A 7 8.555 -3.292 -3.789 1.00 0.00 H new HETATM 0 HB3 ABA A 7 7.135 -1.404 -4.412 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.198 -2.663 -3.633 1.00 0.00 H new HETATM 0 HA ABA A 7 6.372 -1.390 -1.485 1.00 0.00 H new HETATM 0 H ABA A 7 4.961 0.569 -2.961 1.00 0.00 H new ATOM 100 N ARG A 8 7.523 0.756 -1.114 1.00 0.00 N ATOM 101 CA ARG A 8 8.338 1.904 -0.833 1.00 0.00 C ATOM 102 C ARG A 8 9.724 1.467 -0.419 1.00 0.00 C ATOM 103 O ARG A 8 9.961 1.160 0.758 1.00 0.00 O ATOM 104 CB ARG A 8 7.707 2.773 0.255 1.00 0.00 C ATOM 105 CG ARG A 8 6.338 3.322 -0.108 1.00 0.00 C ATOM 106 CD ARG A 8 5.831 4.284 0.954 1.00 0.00 C ATOM 107 NE ARG A 8 6.696 5.474 1.086 1.00 0.00 N ATOM 108 CZ ARG A 8 6.559 6.420 2.032 1.00 0.00 C ATOM 109 NH1 ARG A 8 5.649 6.281 2.987 1.00 0.00 N ATOM 110 NH2 ARG A 8 7.357 7.485 2.032 1.00 0.00 N ATOM 0 H ARG A 8 7.090 0.337 -0.291 1.00 0.00 H new ATOM 0 HA ARG A 8 8.411 2.502 -1.741 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.621 2.186 1.170 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.375 3.606 0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.392 3.833 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.632 2.499 -0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.818 4.599 0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.776 3.768 1.913 1.00 0.00 H new ATOM 0 HE ARG A 8 7.452 5.586 0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.051 5.455 3.005 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.547 7.000 3.703 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.074 7.585 1.314 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.251 8.201 2.750 1.00 0.00 H new ATOM 124 N ARG A 9 10.612 1.391 -1.395 1.00 0.00 N ATOM 125 CA ARG A 9 12.015 1.016 -1.203 1.00 0.00 C ATOM 126 C ARG A 9 12.104 -0.373 -0.547 1.00 0.00 C ATOM 127 O ARG A 9 12.689 -0.554 0.521 1.00 0.00 O ATOM 128 CB ARG A 9 12.770 2.104 -0.385 1.00 0.00 C ATOM 129 CG ARG A 9 14.281 1.895 -0.284 1.00 0.00 C ATOM 130 CD ARG A 9 14.970 2.992 0.526 1.00 0.00 C ATOM 131 NE ARG A 9 14.488 3.079 1.918 1.00 0.00 N ATOM 132 CZ ARG A 9 15.261 3.342 2.994 1.00 0.00 C ATOM 133 NH1 ARG A 9 16.585 3.514 2.855 1.00 0.00 N ATOM 134 NH2 ARG A 9 14.709 3.426 4.200 1.00 0.00 N ATOM 0 H ARG A 9 10.379 1.592 -2.368 1.00 0.00 H new ATOM 0 HA ARG A 9 12.506 0.954 -2.174 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.581 3.077 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.353 2.136 0.622 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.481 0.928 0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.708 1.865 -1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.045 2.810 0.532 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.812 3.951 0.033 1.00 0.00 H new ATOM 0 HE ARG A 9 13.492 2.929 2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 9 17.014 3.446 1.932 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.162 3.712 3.672 1.00 0.00 H new ATOM 0 HH21 ARG A 9 13.704 3.292 4.311 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.290 3.624 5.014 1.00 0.00 H new ATOM 148 N GLY A 10 11.455 -1.333 -1.165 1.00 0.00 N ATOM 149 CA GLY A 10 11.482 -2.694 -0.675 1.00 0.00 C ATOM 150 C GLY A 10 10.342 -3.007 0.274 1.00 0.00 C ATOM 151 O GLY A 10 9.959 -4.165 0.425 1.00 0.00 O ATOM 0 H GLY A 10 10.900 -1.197 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.441 -3.379 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.430 -2.872 -0.166 1.00 0.00 H new ATOM 155 N VAL A 11 9.802 -1.989 0.905 1.00 0.00 N ATOM 156 CA VAL A 11 8.723 -2.164 1.861 1.00 0.00 C ATOM 157 C VAL A 11 7.392 -2.329 1.134 1.00 0.00 C ATOM 158 O VAL A 11 6.826 -1.359 0.619 1.00 0.00 O ATOM 159 CB VAL A 11 8.646 -0.974 2.863 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.502 -1.159 3.854 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.965 -0.822 3.607 1.00 0.00 C ATOM 0 H VAL A 11 10.093 -1.020 0.774 1.00 0.00 H new ATOM 0 HA VAL A 11 8.931 -3.068 2.433 1.00 0.00 H new ATOM 0 HB VAL A 11 8.454 -0.066 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.474 -0.312 4.540 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.558 -1.218 3.313 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.655 -2.079 4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.896 0.014 4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 11 10.179 -1.737 4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.766 -0.633 2.892 1.00 0.00 H new HETATM 171 N ABA A 12 6.924 -3.556 1.071 1.00 0.00 N HETATM 172 CA ABA A 12 5.676 -3.881 0.413 1.00 0.00 C HETATM 173 C ABA A 12 4.532 -3.753 1.399 1.00 0.00 C HETATM 174 O ABA A 12 4.400 -4.557 2.329 1.00 0.00 O HETATM 175 CB ABA A 12 5.714 -5.300 -0.159 1.00 0.00 C HETATM 176 CG ABA A 12 6.796 -5.515 -1.193 1.00 0.00 C HETATM 0 HG3 ABA A 12 7.771 -5.322 -0.745 1.00 0.00 H new HETATM 0 HG2 ABA A 12 6.640 -4.834 -2.030 1.00 0.00 H new HETATM 0 HG1 ABA A 12 6.758 -6.544 -1.550 1.00 0.00 H new HETATM 0 HB3 ABA A 12 4.747 -5.527 -0.607 1.00 0.00 H new HETATM 0 HB2 ABA A 12 5.860 -6.007 0.658 1.00 0.00 H new HETATM 0 HA ABA A 12 5.527 -3.184 -0.412 1.00 0.00 H new ATOM 184 N ARG A 13 3.727 -2.757 1.211 1.00 0.00 N ATOM 185 CA ARG A 13 2.617 -2.490 2.082 1.00 0.00 C ATOM 186 C ARG A 13 1.317 -2.621 1.308 1.00 0.00 C ATOM 187 O ARG A 13 1.027 -1.811 0.421 1.00 0.00 O ATOM 188 CB ARG A 13 2.732 -1.080 2.661 1.00 0.00 C ATOM 189 CG ARG A 13 1.657 -0.736 3.680 1.00 0.00 C ATOM 190 CD ARG A 13 1.716 0.728 4.079 1.00 0.00 C ATOM 191 NE ARG A 13 1.419 1.629 2.946 1.00 0.00 N ATOM 192 CZ ARG A 13 1.422 2.970 3.008 1.00 0.00 C ATOM 193 NH1 ARG A 13 1.662 3.583 4.161 1.00 0.00 N ATOM 194 NH2 ARG A 13 1.153 3.694 1.924 1.00 0.00 N ATOM 0 H ARG A 13 3.819 -2.095 0.440 1.00 0.00 H new ATOM 0 HA ARG A 13 2.626 -3.211 2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.710 -0.970 3.130 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.687 -0.359 1.845 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.675 -0.962 3.264 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.780 -1.361 4.565 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.004 0.912 4.884 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.707 0.956 4.472 1.00 0.00 H new ATOM 0 HE ARG A 13 1.195 1.199 2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.845 3.035 5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.664 4.602 4.206 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.943 3.230 1.040 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.157 4.713 1.977 1.00 0.00 H new HETATM 208 N ABA A 14 0.564 -3.647 1.604 1.00 0.00 N HETATM 209 CA ABA A 14 -0.720 -3.842 0.980 1.00 0.00 C HETATM 210 C ABA A 14 -1.782 -3.197 1.846 1.00 0.00 C HETATM 211 O ABA A 14 -2.033 -3.632 2.977 1.00 0.00 O HETATM 212 CB ABA A 14 -1.015 -5.334 0.770 1.00 0.00 C HETATM 213 CG ABA A 14 -2.311 -5.609 0.028 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.270 -5.148 -0.959 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.147 -5.192 0.589 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.447 -6.685 -0.080 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.053 -5.827 1.742 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.190 -5.783 0.217 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.717 -3.376 -0.005 1.00 0.00 H new ATOM 221 N VAL A 15 -2.338 -2.132 1.356 1.00 0.00 N ATOM 222 CA VAL A 15 -3.362 -1.422 2.061 1.00 0.00 C ATOM 223 C VAL A 15 -4.724 -1.743 1.494 1.00 0.00 C ATOM 224 O VAL A 15 -4.984 -1.533 0.308 1.00 0.00 O ATOM 225 CB VAL A 15 -3.121 0.123 2.077 1.00 0.00 C ATOM 226 CG1 VAL A 15 -1.917 0.456 2.922 1.00 0.00 C ATOM 227 CG2 VAL A 15 -2.918 0.671 0.673 1.00 0.00 C ATOM 0 H VAL A 15 -2.094 -1.728 0.452 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.322 -1.759 3.097 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.010 0.588 2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.761 1.535 2.924 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.082 0.111 3.943 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.036 -0.037 2.511 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.753 1.747 0.723 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.051 0.192 0.217 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.804 0.467 0.071 1.00 0.00 H new ATOM 237 N CYS A 16 -5.552 -2.309 2.300 1.00 0.00 N ATOM 238 CA CYS A 16 -6.899 -2.596 1.923 1.00 0.00 C ATOM 239 C CYS A 16 -7.816 -1.680 2.683 1.00 0.00 C ATOM 240 O CYS A 16 -7.873 -1.715 3.925 1.00 0.00 O ATOM 241 CB CYS A 16 -7.239 -4.058 2.165 1.00 0.00 C ATOM 242 SG CYS A 16 -6.190 -5.222 1.232 1.00 0.00 S ATOM 0 H CYS A 16 -5.314 -2.591 3.251 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.025 -2.422 0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.145 -4.272 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.282 -4.228 1.897 1.00 0.00 H new ATOM 247 N ARG A 17 -8.487 -0.838 1.960 1.00 0.00 N ATOM 248 CA ARG A 17 -9.350 0.142 2.529 1.00 0.00 C ATOM 249 C ARG A 17 -10.669 0.116 1.787 1.00 0.00 C ATOM 250 O ARG A 17 -10.696 0.241 0.561 1.00 0.00 O ATOM 251 CB ARG A 17 -8.678 1.514 2.423 1.00 0.00 C ATOM 252 CG ARG A 17 -9.457 2.671 3.027 1.00 0.00 C ATOM 253 CD ARG A 17 -8.660 3.963 2.919 1.00 0.00 C ATOM 254 NE ARG A 17 -8.347 4.303 1.519 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.430 5.201 1.113 1.00 0.00 C ATOM 256 NH1 ARG A 17 -6.675 5.852 2.003 1.00 0.00 N ATOM 257 NH2 ARG A 17 -7.264 5.419 -0.183 1.00 0.00 N ATOM 0 H ARG A 17 -8.448 -0.815 0.941 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.540 -0.067 3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.704 1.461 2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.497 1.731 1.370 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.412 2.782 2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -9.680 2.461 4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.226 4.777 3.372 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.733 3.866 3.484 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.872 3.814 0.794 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.791 5.670 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.983 6.531 1.685 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.828 4.909 -0.862 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.572 6.097 -0.502 1.00 0.00 H new ATOM 271 N ARG A 18 -11.740 -0.135 2.520 1.00 0.00 N ATOM 272 CA ARG A 18 -13.110 -0.184 1.988 1.00 0.00 C ATOM 273 C ARG A 18 -13.249 -1.251 0.866 1.00 0.00 C ATOM 274 O ARG A 18 -14.057 -1.140 -0.065 1.00 0.00 O ATOM 275 CB ARG A 18 -13.593 1.238 1.554 1.00 0.00 C ATOM 276 CG ARG A 18 -15.070 1.356 1.113 1.00 0.00 C ATOM 277 CD ARG A 18 -16.098 1.119 2.244 1.00 0.00 C ATOM 278 NE ARG A 18 -15.963 -0.188 2.926 1.00 0.00 N ATOM 279 CZ ARG A 18 -16.612 -1.332 2.598 1.00 0.00 C ATOM 280 NH1 ARG A 18 -17.321 -1.421 1.469 1.00 0.00 N ATOM 281 NH2 ARG A 18 -16.493 -2.397 3.380 1.00 0.00 N ATOM 0 H ARG A 18 -11.691 -0.315 3.523 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.778 -0.506 2.787 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.429 1.923 2.385 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.963 1.577 0.732 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.233 2.349 0.694 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.256 0.638 0.314 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.997 1.914 2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -17.103 1.197 1.828 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.321 -0.232 3.717 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.380 -0.621 0.839 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -17.803 -2.289 1.237 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.917 -2.351 4.220 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.978 -3.262 3.141 1.00 0.00 H new TER 295 ARG A 18