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= -0.217 (180deg=-0.217) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.425 -2.077 0.844 1.00 0.00 N ATOM 2 CA GLY A 1 -12.476 -3.196 -0.063 1.00 0.00 C ATOM 3 C GLY A 1 -11.427 -3.161 -1.165 1.00 0.00 C ATOM 4 O GLY A 1 -11.353 -4.097 -1.982 1.00 0.00 O ATOM 0 H2 GLY A 1 -13.171 -2.178 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.355 -4.117 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.465 -3.232 -0.520 1.00 0.00 H new ATOM 8 N VAL A 2 -10.634 -2.110 -1.226 1.00 0.00 N ATOM 9 CA VAL A 2 -9.610 -2.031 -2.239 1.00 0.00 C ATOM 10 C VAL A 2 -8.236 -2.244 -1.616 1.00 0.00 C ATOM 11 O VAL A 2 -7.900 -1.632 -0.596 1.00 0.00 O ATOM 12 CB VAL A 2 -9.678 -0.707 -3.099 1.00 0.00 C ATOM 13 CG1 VAL A 2 -9.531 0.554 -2.262 1.00 0.00 C ATOM 14 CG2 VAL A 2 -8.643 -0.722 -4.217 1.00 0.00 C ATOM 0 H VAL A 2 -10.680 -1.311 -0.594 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.797 -2.837 -2.949 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.675 -0.685 -3.538 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.586 1.429 -2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.333 0.597 -1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.568 0.541 -1.751 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.714 0.202 -4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.645 -0.806 -3.788 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.829 -1.572 -4.873 1.00 0.00 H new ATOM 24 N CYS A 3 -7.488 -3.154 -2.189 1.00 0.00 N ATOM 25 CA CYS A 3 -6.164 -3.465 -1.725 1.00 0.00 C ATOM 26 C CYS A 3 -5.138 -2.991 -2.713 1.00 0.00 C ATOM 27 O CYS A 3 -5.096 -3.455 -3.859 1.00 0.00 O ATOM 28 CB CYS A 3 -6.009 -4.959 -1.477 1.00 0.00 C ATOM 29 SG CYS A 3 -7.039 -5.595 -0.122 1.00 0.00 S ATOM 0 H CYS A 3 -7.785 -3.702 -2.996 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.007 -2.946 -0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.258 -5.496 -2.392 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.963 -5.174 -1.256 1.00 0.00 H new ATOM 34 N ARG A 4 -4.347 -2.053 -2.293 1.00 0.00 N ATOM 35 CA ARG A 4 -3.298 -1.517 -3.108 1.00 0.00 C ATOM 36 C ARG A 4 -1.978 -1.788 -2.442 1.00 0.00 C ATOM 37 O ARG A 4 -1.690 -1.248 -1.371 1.00 0.00 O ATOM 38 CB ARG A 4 -3.480 -0.018 -3.322 1.00 0.00 C ATOM 39 CG ARG A 4 -4.772 0.359 -4.025 1.00 0.00 C ATOM 40 CD ARG A 4 -4.844 1.853 -4.249 1.00 0.00 C ATOM 41 NE ARG A 4 -3.754 2.325 -5.115 1.00 0.00 N ATOM 42 CZ ARG A 4 -3.155 3.518 -5.018 1.00 0.00 C ATOM 43 NH1 ARG A 4 -3.553 4.394 -4.101 1.00 0.00 N ATOM 44 NH2 ARG A 4 -2.171 3.834 -5.849 1.00 0.00 N ATOM 0 H ARG A 4 -4.411 -1.633 -1.366 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.328 -1.998 -4.086 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.447 0.482 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -2.639 0.359 -3.905 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.836 -0.160 -4.981 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.624 0.034 -3.428 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.803 2.108 -4.699 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.796 2.368 -3.289 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.429 1.694 -5.847 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.317 4.158 -3.468 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.094 5.302 -4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.871 3.168 -6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.714 4.743 -5.776 1.00 0.00 H new HETATM 58 N ABA A 5 -1.213 -2.657 -3.023 1.00 0.00 N HETATM 59 CA ABA A 5 0.076 -2.988 -2.499 1.00 0.00 C HETATM 60 C ABA A 5 1.125 -2.183 -3.229 1.00 0.00 C HETATM 61 O ABA A 5 1.301 -2.327 -4.453 1.00 0.00 O HETATM 62 CB ABA A 5 0.345 -4.489 -2.635 1.00 0.00 C HETATM 63 CG ABA A 5 1.658 -4.937 -2.033 1.00 0.00 C HETATM 0 HG3 ABA A 5 1.668 -4.704 -0.968 1.00 0.00 H new HETATM 0 HG2 ABA A 5 2.480 -4.418 -2.526 1.00 0.00 H new HETATM 0 HG1 ABA A 5 1.773 -6.012 -2.171 1.00 0.00 H new HETATM 0 HB3 ABA A 5 0.332 -4.755 -3.692 1.00 0.00 H new HETATM 0 HB2 ABA A 5 -0.467 -5.038 -2.158 1.00 0.00 H new HETATM 0 HA ABA A 5 0.111 -2.744 -1.437 1.00 0.00 H new ATOM 71 N VAL A 6 1.788 -1.325 -2.510 1.00 0.00 N ATOM 72 CA VAL A 6 2.811 -0.497 -3.082 1.00 0.00 C ATOM 73 C VAL A 6 4.124 -0.732 -2.395 1.00 0.00 C ATOM 74 O VAL A 6 4.199 -0.855 -1.167 1.00 0.00 O ATOM 75 CB VAL A 6 2.423 1.011 -3.107 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.048 1.530 -1.723 1.00 0.00 C ATOM 77 CG2 VAL A 6 3.518 1.875 -3.736 1.00 0.00 C ATOM 0 H VAL A 6 1.636 -1.179 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 6 2.919 -0.789 -4.127 1.00 0.00 H new ATOM 0 HB VAL A 6 1.538 1.089 -3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.785 2.586 -1.789 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.196 0.967 -1.342 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.895 1.409 -1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.205 2.919 -3.732 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.439 1.770 -3.162 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.692 1.552 -4.762 1.00 0.00 H new HETATM 87 N ABA A 7 5.131 -0.824 -3.184 1.00 0.00 N HETATM 88 CA ABA A 7 6.457 -1.100 -2.726 1.00 0.00 C HETATM 89 C ABA A 7 7.214 0.200 -2.541 1.00 0.00 C HETATM 90 O ABA A 7 7.566 0.881 -3.512 1.00 0.00 O HETATM 91 CB ABA A 7 7.175 -2.035 -3.707 1.00 0.00 C HETATM 92 CG ABA A 7 8.519 -2.531 -3.226 1.00 0.00 C HETATM 0 HG3 ABA A 7 8.391 -3.084 -2.296 1.00 0.00 H new HETATM 0 HG2 ABA A 7 9.180 -1.682 -3.055 1.00 0.00 H new HETATM 0 HG1 ABA A 7 8.956 -3.185 -3.980 1.00 0.00 H new HETATM 0 HB3 ABA A 7 7.312 -1.513 -4.654 1.00 0.00 H new HETATM 0 HB2 ABA A 7 6.534 -2.894 -3.906 1.00 0.00 H new HETATM 0 HA ABA A 7 6.411 -1.607 -1.762 1.00 0.00 H new ATOM 100 N ARG A 8 7.411 0.562 -1.307 1.00 0.00 N ATOM 101 CA ARG A 8 8.144 1.750 -0.952 1.00 0.00 C ATOM 102 C ARG A 8 9.371 1.360 -0.170 1.00 0.00 C ATOM 103 O ARG A 8 9.254 0.836 0.930 1.00 0.00 O ATOM 104 CB ARG A 8 7.278 2.686 -0.115 1.00 0.00 C ATOM 105 CG ARG A 8 6.119 3.312 -0.864 1.00 0.00 C ATOM 106 CD ARG A 8 5.270 4.163 0.061 1.00 0.00 C ATOM 107 NE ARG A 8 6.067 5.165 0.791 1.00 0.00 N ATOM 108 CZ ARG A 8 5.581 6.300 1.315 1.00 0.00 C ATOM 109 NH1 ARG A 8 4.316 6.660 1.087 1.00 0.00 N ATOM 110 NH2 ARG A 8 6.368 7.082 2.050 1.00 0.00 N ATOM 0 H ARG A 8 7.064 0.036 -0.505 1.00 0.00 H new ATOM 0 HA ARG A 8 8.435 2.272 -1.864 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.885 2.131 0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.907 3.481 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.498 3.925 -1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.505 2.530 -1.310 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.499 4.669 -0.520 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.758 3.519 0.776 1.00 0.00 H new ATOM 0 HE ARG A 8 7.064 4.981 0.906 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.714 6.071 0.512 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.952 7.524 1.488 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.339 6.818 2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.000 7.945 2.449 1.00 0.00 H new ATOM 124 N ARG A 9 10.537 1.562 -0.771 1.00 0.00 N ATOM 125 CA ARG A 9 11.834 1.239 -0.168 1.00 0.00 C ATOM 126 C ARG A 9 11.912 -0.277 0.094 1.00 0.00 C ATOM 127 O ARG A 9 12.472 -0.749 1.081 1.00 0.00 O ATOM 128 CB ARG A 9 12.071 2.103 1.107 1.00 0.00 C ATOM 129 CG ARG A 9 13.441 1.961 1.768 1.00 0.00 C ATOM 130 CD ARG A 9 14.581 2.305 0.818 1.00 0.00 C ATOM 131 NE ARG A 9 14.555 3.702 0.373 1.00 0.00 N ATOM 132 CZ ARG A 9 15.528 4.296 -0.323 1.00 0.00 C ATOM 133 NH1 ARG A 9 16.615 3.605 -0.700 1.00 0.00 N ATOM 134 NH2 ARG A 9 15.412 5.582 -0.652 1.00 0.00 N ATOM 0 H ARG A 9 10.614 1.961 -1.706 1.00 0.00 H new ATOM 0 HA ARG A 9 12.644 1.488 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.923 3.151 0.844 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.307 1.848 1.842 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.490 2.612 2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.565 0.939 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.532 2.105 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.531 1.651 -0.053 1.00 0.00 H new ATOM 0 HE ARG A 9 13.735 4.260 0.612 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.703 2.619 -0.455 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.354 4.066 -1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.584 6.107 -0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.152 6.041 -1.183 1.00 0.00 H new ATOM 148 N GLY A 10 11.304 -1.026 -0.803 1.00 0.00 N ATOM 149 CA GLY A 10 11.284 -2.463 -0.691 1.00 0.00 C ATOM 150 C GLY A 10 10.118 -2.963 0.135 1.00 0.00 C ATOM 151 O GLY A 10 9.781 -4.152 0.105 1.00 0.00 O ATOM 0 H GLY A 10 10.816 -0.658 -1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.234 -2.901 -1.688 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.217 -2.802 -0.240 1.00 0.00 H new ATOM 155 N VAL A 11 9.493 -2.067 0.859 1.00 0.00 N ATOM 156 CA VAL A 11 8.384 -2.415 1.705 1.00 0.00 C ATOM 157 C VAL A 11 7.106 -2.381 0.899 1.00 0.00 C ATOM 158 O VAL A 11 6.557 -1.306 0.619 1.00 0.00 O ATOM 159 CB VAL A 11 8.262 -1.461 2.928 1.00 0.00 C ATOM 160 CG1 VAL A 11 7.136 -1.901 3.863 1.00 0.00 C ATOM 161 CG2 VAL A 11 9.581 -1.372 3.679 1.00 0.00 C ATOM 0 H VAL A 11 9.740 -1.078 0.877 1.00 0.00 H new ATOM 0 HA VAL A 11 8.559 -3.420 2.089 1.00 0.00 H new ATOM 0 HB VAL A 11 8.016 -0.468 2.551 1.00 0.00 H new ATOM 0 HG11 VAL A 11 7.076 -1.215 4.708 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.190 -1.894 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 11 7.338 -2.908 4.227 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.471 -0.699 4.530 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.865 -2.363 4.034 1.00 0.00 H new ATOM 0 HG23 VAL A 11 10.354 -0.990 3.012 1.00 0.00 H new HETATM 171 N ABA A 12 6.691 -3.536 0.462 1.00 0.00 N HETATM 172 CA ABA A 12 5.449 -3.687 -0.236 1.00 0.00 C HETATM 173 C ABA A 12 4.313 -3.747 0.768 1.00 0.00 C HETATM 174 O ABA A 12 4.000 -4.801 1.341 1.00 0.00 O HETATM 175 CB ABA A 12 5.483 -4.890 -1.210 1.00 0.00 C HETATM 176 CG ABA A 12 5.992 -6.189 -0.607 1.00 0.00 C HETATM 0 HG3 ABA A 12 5.351 -6.479 0.226 1.00 0.00 H new HETATM 0 HG2 ABA A 12 7.012 -6.049 -0.248 1.00 0.00 H new HETATM 0 HG1 ABA A 12 5.979 -6.972 -1.365 1.00 0.00 H new HETATM 0 HB3 ABA A 12 6.112 -4.631 -2.062 1.00 0.00 H new HETATM 0 HB2 ABA A 12 4.477 -5.055 -1.595 1.00 0.00 H new HETATM 0 HA ABA A 12 5.278 -2.818 -0.871 1.00 0.00 H new ATOM 184 N ARG A 13 3.750 -2.595 1.018 1.00 0.00 N ATOM 185 CA ARG A 13 2.711 -2.435 1.993 1.00 0.00 C ATOM 186 C ARG A 13 1.385 -2.582 1.279 1.00 0.00 C ATOM 187 O ARG A 13 1.105 -1.862 0.313 1.00 0.00 O ATOM 188 CB ARG A 13 2.836 -1.034 2.631 1.00 0.00 C ATOM 189 CG ARG A 13 2.312 -0.888 4.072 1.00 0.00 C ATOM 190 CD ARG A 13 0.812 -1.111 4.234 1.00 0.00 C ATOM 191 NE ARG A 13 0.406 -0.934 5.640 1.00 0.00 N ATOM 192 CZ ARG A 13 -0.721 -1.411 6.205 1.00 0.00 C ATOM 193 NH1 ARG A 13 -1.589 -2.128 5.500 1.00 0.00 N ATOM 194 NH2 ARG A 13 -0.956 -1.181 7.490 1.00 0.00 N ATOM 0 H ARG A 13 4.006 -1.730 0.542 1.00 0.00 H new ATOM 0 HA ARG A 13 2.787 -3.182 2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.887 -0.746 2.619 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.303 -0.323 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.841 -1.597 4.709 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.558 0.111 4.433 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.265 -0.411 3.602 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.551 -2.115 3.899 1.00 0.00 H new ATOM 0 HE ARG A 13 1.036 -0.402 6.240 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.407 -2.325 4.516 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.437 -2.482 5.943 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.286 -0.647 8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.807 -1.539 7.925 1.00 0.00 H new HETATM 208 N ABA A 14 0.599 -3.516 1.723 1.00 0.00 N HETATM 209 CA ABA A 14 -0.694 -3.775 1.148 1.00 0.00 C HETATM 210 C ABA A 14 -1.731 -2.970 1.898 1.00 0.00 C HETATM 211 O ABA A 14 -2.014 -3.242 3.058 1.00 0.00 O HETATM 212 CB ABA A 14 -1.013 -5.273 1.221 1.00 0.00 C HETATM 213 CG ABA A 14 -2.339 -5.652 0.596 1.00 0.00 C HETATM 0 HG3 ABA A 14 -2.337 -5.375 -0.458 1.00 0.00 H new HETATM 0 HG2 ABA A 14 -3.146 -5.127 1.107 1.00 0.00 H new HETATM 0 HG1 ABA A 14 -2.491 -6.727 0.688 1.00 0.00 H new HETATM 0 HB3 ABA A 14 -1.014 -5.583 2.266 1.00 0.00 H new HETATM 0 HB2 ABA A 14 -0.217 -5.828 0.724 1.00 0.00 H new HETATM 0 HA ABA A 14 -0.699 -3.481 0.098 1.00 0.00 H new ATOM 221 N VAL A 15 -2.243 -1.956 1.275 1.00 0.00 N ATOM 222 CA VAL A 15 -3.248 -1.131 1.893 1.00 0.00 C ATOM 223 C VAL A 15 -4.624 -1.621 1.480 1.00 0.00 C ATOM 224 O VAL A 15 -5.004 -1.490 0.324 1.00 0.00 O ATOM 225 CB VAL A 15 -3.085 0.357 1.475 1.00 0.00 C ATOM 226 CG1 VAL A 15 -4.152 1.231 2.123 1.00 0.00 C ATOM 227 CG2 VAL A 15 -1.690 0.870 1.822 1.00 0.00 C ATOM 0 H VAL A 15 -1.983 -1.673 0.330 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.133 -1.200 2.975 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.213 0.413 0.394 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.012 2.266 1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.140 0.889 1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.068 1.163 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.600 1.913 1.520 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.529 0.789 2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.943 0.275 1.297 1.00 0.00 H new ATOM 237 N CYS A 16 -5.343 -2.195 2.406 1.00 0.00 N ATOM 238 CA CYS A 16 -6.691 -2.656 2.151 1.00 0.00 C ATOM 239 C CYS A 16 -7.667 -1.822 2.929 1.00 0.00 C ATOM 240 O CYS A 16 -7.747 -1.923 4.159 1.00 0.00 O ATOM 241 CB CYS A 16 -6.863 -4.129 2.515 1.00 0.00 C ATOM 242 SG CYS A 16 -5.881 -5.279 1.509 1.00 0.00 S ATOM 0 H CYS A 16 -5.017 -2.359 3.358 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.884 -2.552 1.083 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.595 -4.264 3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.916 -4.392 2.419 1.00 0.00 H new ATOM 247 N ARG A 17 -8.371 -0.982 2.238 1.00 0.00 N ATOM 248 CA ARG A 17 -9.360 -0.139 2.849 1.00 0.00 C ATOM 249 C ARG A 17 -10.510 0.040 1.900 1.00 0.00 C ATOM 250 O ARG A 17 -10.305 0.128 0.698 1.00 0.00 O ATOM 251 CB ARG A 17 -8.770 1.210 3.295 1.00 0.00 C ATOM 252 CG ARG A 17 -8.147 2.052 2.199 1.00 0.00 C ATOM 253 CD ARG A 17 -7.662 3.370 2.761 1.00 0.00 C ATOM 254 NE ARG A 17 -7.052 4.220 1.739 1.00 0.00 N ATOM 255 CZ ARG A 17 -7.498 5.437 1.381 1.00 0.00 C ATOM 256 NH1 ARG A 17 -8.628 5.920 1.895 1.00 0.00 N ATOM 257 NH2 ARG A 17 -6.810 6.159 0.497 1.00 0.00 N ATOM 0 H ARG A 17 -8.279 -0.858 1.230 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.722 -0.622 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.560 1.792 3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.013 1.020 4.056 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.314 1.514 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.877 2.232 1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.500 3.898 3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.937 3.180 3.552 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.225 3.862 1.261 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.161 5.366 2.565 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.960 6.844 1.619 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.949 5.788 0.095 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.144 7.083 0.222 1.00 0.00 H new ATOM 271 N ARG A 18 -11.717 0.002 2.440 1.00 0.00 N ATOM 272 CA ARG A 18 -12.966 0.144 1.678 1.00 0.00 C ATOM 273 C ARG A 18 -13.061 -0.953 0.583 1.00 0.00 C ATOM 274 O ARG A 18 -13.674 -0.778 -0.467 1.00 0.00 O ATOM 275 CB ARG A 18 -13.100 1.591 1.107 1.00 0.00 C ATOM 276 CG ARG A 18 -14.447 1.933 0.461 1.00 0.00 C ATOM 277 CD ARG A 18 -15.617 1.799 1.437 1.00 0.00 C ATOM 278 NE ARG A 18 -16.889 2.145 0.793 1.00 0.00 N ATOM 279 CZ ARG A 18 -18.114 1.757 1.190 1.00 0.00 C ATOM 280 NH1 ARG A 18 -18.276 1.012 2.276 1.00 0.00 N ATOM 281 NH2 ARG A 18 -19.176 2.119 0.482 1.00 0.00 N ATOM 0 H ARG A 18 -11.869 -0.131 3.440 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.815 -0.005 2.345 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.917 2.298 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.315 1.743 0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.413 2.953 0.077 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.614 1.276 -0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.664 0.777 1.814 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.453 2.449 2.296 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.839 2.737 -0.036 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.465 0.725 2.823 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -19.212 0.726 2.563 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -19.060 2.688 -0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -20.108 1.829 0.777 1.00 0.00 H new TER 295 ARG A 18