USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 154 hydrogens (2 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 Single : A 1 ARG N :NH3+ 173:sc= 0.792 (180deg=0.744) USER MOD Single : A 7 TYR OH : rot 106:sc= -1.9 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.235 3.477 6.386 1.00 0.55 N ATOM 2 CA ARG A 1 9.540 4.922 6.139 1.00 0.45 C ATOM 3 C ARG A 1 10.156 5.111 4.738 1.00 0.44 C ATOM 4 O ARG A 1 9.818 6.044 4.035 1.00 0.73 O ATOM 5 CB ARG A 1 10.520 5.428 7.212 1.00 0.43 C ATOM 6 CG ARG A 1 10.326 6.936 7.430 1.00 0.62 C ATOM 7 CD ARG A 1 11.493 7.487 8.257 1.00 0.69 C ATOM 8 NE ARG A 1 11.339 8.971 8.417 1.00 1.10 N ATOM 9 CZ ARG A 1 12.164 9.658 9.169 1.00 1.24 C ATOM 10 NH1 ARG A 1 13.203 9.093 9.709 1.00 1.15 N ATOM 11 NH2 ARG A 1 11.940 10.921 9.383 1.00 1.76 N ATOM 0 H1 ARG A 1 8.933 3.350 7.373 1.00 0.55 H new ATOM 0 H2 ARG A 1 8.474 3.169 5.748 1.00 0.55 H new ATOM 0 H3 ARG A 1 10.087 2.907 6.209 1.00 0.55 H new ATOM 0 HA ARG A 1 8.613 5.494 6.190 1.00 0.45 H new ATOM 0 HB2 ARG A 1 10.356 4.893 8.147 1.00 0.43 H new ATOM 0 HB3 ARG A 1 11.546 5.226 6.904 1.00 0.43 H new ATOM 0 HG2 ARG A 1 10.273 7.449 6.470 1.00 0.62 H new ATOM 0 HG3 ARG A 1 9.383 7.122 7.944 1.00 0.62 H new ATOM 0 HD2 ARG A 1 11.518 7.006 9.235 1.00 0.69 H new ATOM 0 HD3 ARG A 1 12.439 7.260 7.766 1.00 0.69 H new ATOM 0 HE ARG A 1 10.581 9.452 7.933 1.00 1.10 H new ATOM 0 HH11 ARG A 1 13.385 8.102 9.550 1.00 1.15 H new ATOM 0 HH12 ARG A 1 13.836 9.641 10.292 1.00 1.15 H new ATOM 0 HH21 ARG A 1 11.126 11.372 8.966 1.00 1.76 H new ATOM 0 HH22 ARG A 1 12.579 11.460 9.967 1.00 1.76 H new ATOM 27 N GLY A 2 11.055 4.239 4.331 1.00 0.52 N ATOM 28 CA GLY A 2 11.693 4.375 2.980 1.00 0.78 C ATOM 29 C GLY A 2 10.716 3.941 1.881 1.00 0.53 C ATOM 30 O GLY A 2 10.500 2.761 1.663 1.00 0.62 O ATOM 0 H GLY A 2 11.373 3.439 4.878 1.00 0.52 H new ATOM 0 HA2 GLY A 2 11.998 5.409 2.817 1.00 0.78 H new ATOM 0 HA3 GLY A 2 12.596 3.766 2.934 1.00 0.78 H new ATOM 34 N GLY A 3 10.135 4.890 1.183 1.00 0.43 N ATOM 35 CA GLY A 3 9.176 4.552 0.082 1.00 0.40 C ATOM 36 C GLY A 3 7.814 4.150 0.661 1.00 0.40 C ATOM 37 O GLY A 3 7.719 3.639 1.760 1.00 0.76 O ATOM 0 H GLY A 3 10.285 5.888 1.330 1.00 0.43 H new ATOM 0 HA2 GLY A 3 9.057 5.409 -0.581 1.00 0.40 H new ATOM 0 HA3 GLY A 3 9.577 3.737 -0.520 1.00 0.40 H new ATOM 41 N ARG A 4 6.759 4.369 -0.083 1.00 0.21 N ATOM 42 CA ARG A 4 5.397 3.997 0.397 1.00 0.20 C ATOM 43 C ARG A 4 4.599 3.424 -0.779 1.00 0.18 C ATOM 44 O ARG A 4 4.638 3.946 -1.881 1.00 0.26 O ATOM 45 CB ARG A 4 4.697 5.246 0.955 1.00 0.25 C ATOM 46 CG ARG A 4 3.240 4.925 1.317 1.00 0.25 C ATOM 47 CD ARG A 4 2.300 5.760 0.441 1.00 0.28 C ATOM 48 NE ARG A 4 2.267 5.182 -0.940 1.00 0.26 N ATOM 49 CZ ARG A 4 1.927 5.905 -1.973 1.00 0.33 C ATOM 50 NH1 ARG A 4 1.488 7.121 -1.825 1.00 0.41 N ATOM 51 NH2 ARG A 4 2.045 5.406 -3.165 1.00 0.39 N ATOM 0 H ARG A 4 6.785 4.793 -1.010 1.00 0.21 H new ATOM 0 HA ARG A 4 5.465 3.249 1.187 1.00 0.20 H new ATOM 0 HB2 ARG A 4 5.227 5.604 1.837 1.00 0.25 H new ATOM 0 HB3 ARG A 4 4.727 6.048 0.217 1.00 0.25 H new ATOM 0 HG2 ARG A 4 3.043 3.863 1.171 1.00 0.25 H new ATOM 0 HG3 ARG A 4 3.060 5.140 2.370 1.00 0.25 H new ATOM 0 HD2 ARG A 4 1.297 5.768 0.868 1.00 0.28 H new ATOM 0 HD3 ARG A 4 2.640 6.795 0.406 1.00 0.28 H new ATOM 0 HE ARG A 4 2.515 4.202 -1.077 1.00 0.26 H new ATOM 0 HH11 ARG A 4 1.405 7.523 -0.891 1.00 0.41 H new ATOM 0 HH12 ARG A 4 1.227 7.672 -2.643 1.00 0.41 H new ATOM 0 HH21 ARG A 4 2.400 4.458 -3.288 1.00 0.39 H new ATOM 0 HH22 ARG A 4 1.782 5.962 -3.979 1.00 0.39 H new ATOM 65 N LEU A 5 3.872 2.357 -0.558 1.00 0.16 N ATOM 66 CA LEU A 5 3.072 1.748 -1.671 1.00 0.19 C ATOM 67 C LEU A 5 1.748 1.184 -1.151 1.00 0.17 C ATOM 68 O LEU A 5 1.659 0.689 -0.042 1.00 0.19 O ATOM 69 CB LEU A 5 3.877 0.622 -2.318 1.00 0.26 C ATOM 70 CG LEU A 5 4.262 -0.379 -1.241 1.00 0.28 C ATOM 71 CD1 LEU A 5 4.352 -1.776 -1.851 1.00 0.38 C ATOM 72 CD2 LEU A 5 5.618 -0.002 -0.641 1.00 0.34 C ATOM 0 H LEU A 5 3.796 1.881 0.341 1.00 0.16 H new ATOM 0 HA LEU A 5 2.855 2.526 -2.403 1.00 0.19 H new ATOM 0 HB2 LEU A 5 3.288 0.134 -3.095 1.00 0.26 H new ATOM 0 HB3 LEU A 5 4.769 1.023 -2.799 1.00 0.26 H new ATOM 0 HG LEU A 5 3.505 -0.368 -0.457 1.00 0.28 H new ATOM 0 HD11 LEU A 5 4.628 -2.493 -1.078 1.00 0.38 H new ATOM 0 HD12 LEU A 5 3.386 -2.052 -2.273 1.00 0.38 H new ATOM 0 HD13 LEU A 5 5.107 -1.782 -2.638 1.00 0.38 H new ATOM 0 HD21 LEU A 5 5.888 -0.723 0.130 1.00 0.34 H new ATOM 0 HD22 LEU A 5 6.376 -0.007 -1.424 1.00 0.34 H new ATOM 0 HD23 LEU A 5 5.557 0.993 -0.201 1.00 0.34 H new ATOM 84 N CYS A 6 0.731 1.234 -1.971 1.00 0.19 N ATOM 85 CA CYS A 6 -0.601 0.680 -1.579 1.00 0.18 C ATOM 86 C CYS A 6 -1.016 -0.345 -2.631 1.00 0.20 C ATOM 87 O CYS A 6 -1.028 -0.067 -3.816 1.00 0.26 O ATOM 88 CB CYS A 6 -1.655 1.794 -1.482 1.00 0.23 C ATOM 89 SG CYS A 6 -0.857 3.421 -1.358 1.00 0.26 S ATOM 0 H CYS A 6 0.766 1.639 -2.906 1.00 0.19 H new ATOM 0 HA CYS A 6 -0.527 0.212 -0.598 1.00 0.18 H new ATOM 0 HB2 CYS A 6 -2.303 1.767 -2.358 1.00 0.23 H new ATOM 0 HB3 CYS A 6 -2.289 1.627 -0.612 1.00 0.23 H new ATOM 94 N TYR A 7 -1.316 -1.539 -2.203 1.00 0.17 N ATOM 95 CA TYR A 7 -1.686 -2.623 -3.168 1.00 0.20 C ATOM 96 C TYR A 7 -3.064 -3.198 -2.846 1.00 0.17 C ATOM 97 O TYR A 7 -3.425 -3.374 -1.697 1.00 0.14 O ATOM 98 CB TYR A 7 -0.652 -3.758 -3.084 1.00 0.23 C ATOM 99 CG TYR A 7 0.028 -3.730 -1.738 1.00 0.21 C ATOM 100 CD1 TYR A 7 -0.527 -4.428 -0.666 1.00 0.22 C ATOM 101 CD2 TYR A 7 1.198 -2.988 -1.563 1.00 0.27 C ATOM 102 CE1 TYR A 7 0.090 -4.389 0.585 1.00 0.25 C ATOM 103 CE2 TYR A 7 1.817 -2.947 -0.311 1.00 0.29 C ATOM 104 CZ TYR A 7 1.262 -3.649 0.764 1.00 0.26 C ATOM 105 OH TYR A 7 1.870 -3.617 2.001 1.00 0.31 O ATOM 0 H TYR A 7 -1.322 -1.817 -1.222 1.00 0.17 H new ATOM 0 HA TYR A 7 -1.705 -2.193 -4.169 1.00 0.20 H new ATOM 0 HB2 TYR A 7 -1.141 -4.720 -3.235 1.00 0.23 H new ATOM 0 HB3 TYR A 7 0.087 -3.649 -3.878 1.00 0.23 H new ATOM 0 HD1 TYR A 7 -1.434 -4.998 -0.804 1.00 0.22 H new ATOM 0 HD2 TYR A 7 1.624 -2.446 -2.395 1.00 0.27 H new ATOM 0 HE1 TYR A 7 -0.338 -4.931 1.415 1.00 0.25 H new ATOM 0 HE2 TYR A 7 2.722 -2.374 -0.174 1.00 0.29 H new ATOM 0 HH TYR A 7 2.679 -4.170 1.982 1.00 0.31 H new ATOM 115 N CYS A 8 -3.807 -3.534 -3.870 1.00 0.19 N ATOM 116 CA CYS A 8 -5.157 -4.149 -3.674 1.00 0.18 C ATOM 117 C CYS A 8 -4.969 -5.660 -3.597 1.00 0.17 C ATOM 118 O CYS A 8 -4.798 -6.333 -4.596 1.00 0.23 O ATOM 119 CB CYS A 8 -6.081 -3.768 -4.837 1.00 0.25 C ATOM 120 SG CYS A 8 -7.137 -2.385 -4.318 1.00 0.32 S ATOM 0 H CYS A 8 -3.533 -3.407 -4.844 1.00 0.19 H new ATOM 0 HA CYS A 8 -5.620 -3.786 -2.756 1.00 0.18 H new ATOM 0 HB2 CYS A 8 -5.492 -3.486 -5.710 1.00 0.25 H new ATOM 0 HB3 CYS A 8 -6.693 -4.622 -5.128 1.00 0.25 H new ATOM 125 N ARG A 9 -4.967 -6.187 -2.398 1.00 0.16 N ATOM 126 CA ARG A 9 -4.748 -7.645 -2.219 1.00 0.19 C ATOM 127 C ARG A 9 -6.086 -8.386 -2.131 1.00 0.17 C ATOM 128 O ARG A 9 -6.781 -8.333 -1.131 1.00 0.16 O ATOM 129 CB ARG A 9 -3.925 -7.884 -0.944 1.00 0.22 C ATOM 130 CG ARG A 9 -2.447 -7.566 -1.219 1.00 0.32 C ATOM 131 CD ARG A 9 -1.580 -8.096 -0.071 1.00 0.37 C ATOM 132 NE ARG A 9 -0.185 -7.559 -0.209 1.00 0.33 N ATOM 133 CZ ARG A 9 0.769 -7.917 0.615 1.00 0.47 C ATOM 134 NH1 ARG A 9 0.571 -8.840 1.511 1.00 0.69 N ATOM 135 NH2 ARG A 9 1.925 -7.333 0.545 1.00 0.46 N ATOM 0 H ARG A 9 -5.109 -5.663 -1.535 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.203 -8.030 -3.081 1.00 0.19 H new ATOM 0 HB2 ARG A 9 -4.298 -7.256 -0.135 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -4.031 -8.919 -0.619 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.137 -8.019 -2.160 1.00 0.32 H new ATOM 0 HG3 ARG A 9 -2.310 -6.490 -1.323 1.00 0.32 H new ATOM 0 HD2 ARG A 9 -2.004 -7.796 0.887 1.00 0.37 H new ATOM 0 HD3 ARG A 9 -1.565 -9.186 -0.086 1.00 0.37 H new ATOM 0 HE ARG A 9 0.025 -6.902 -0.960 1.00 0.33 H new ATOM 0 HH11 ARG A 9 -0.338 -9.297 1.580 1.00 0.69 H new ATOM 0 HH12 ARG A 9 1.325 -9.106 2.144 1.00 0.69 H new ATOM 0 HH21 ARG A 9 2.086 -6.601 -0.147 1.00 0.46 H new ATOM 0 HH22 ARG A 9 2.673 -7.605 1.182 1.00 0.46 H new ATOM 149 N ARG A 10 -6.427 -9.080 -3.188 1.00 0.19 N ATOM 150 CA ARG A 10 -7.691 -9.891 -3.260 1.00 0.22 C ATOM 151 C ARG A 10 -8.943 -9.036 -3.078 1.00 0.20 C ATOM 152 O ARG A 10 -9.811 -9.005 -3.928 1.00 0.23 O ATOM 153 CB ARG A 10 -7.657 -10.983 -2.181 1.00 0.25 C ATOM 154 CG ARG A 10 -8.053 -12.330 -2.796 1.00 0.33 C ATOM 155 CD ARG A 10 -9.562 -12.358 -3.051 1.00 0.46 C ATOM 156 NE ARG A 10 -9.907 -13.594 -3.825 1.00 0.51 N ATOM 157 CZ ARG A 10 -10.048 -14.749 -3.230 1.00 0.81 C ATOM 158 NH1 ARG A 10 -9.798 -14.882 -1.958 1.00 1.09 N ATOM 159 NH2 ARG A 10 -10.443 -15.776 -3.914 1.00 1.18 N ATOM 0 H ARG A 10 -5.863 -9.121 -4.037 1.00 0.19 H new ATOM 0 HA ARG A 10 -7.740 -10.335 -4.254 1.00 0.22 H new ATOM 0 HB2 ARG A 10 -6.659 -11.049 -1.748 1.00 0.25 H new ATOM 0 HB3 ARG A 10 -8.339 -10.728 -1.370 1.00 0.25 H new ATOM 0 HG2 ARG A 10 -7.514 -12.487 -3.730 1.00 0.33 H new ATOM 0 HG3 ARG A 10 -7.773 -13.143 -2.126 1.00 0.33 H new ATOM 0 HD2 ARG A 10 -10.103 -12.344 -2.105 1.00 0.46 H new ATOM 0 HD3 ARG A 10 -9.866 -11.470 -3.606 1.00 0.46 H new ATOM 0 HE ARG A 10 -10.034 -13.533 -4.835 1.00 0.51 H new ATOM 0 HH11 ARG A 10 -9.488 -14.078 -1.412 1.00 1.09 H new ATOM 0 HH12 ARG A 10 -9.913 -15.790 -1.508 1.00 1.09 H new ATOM 0 HH21 ARG A 10 -10.642 -15.680 -4.910 1.00 1.18 H new ATOM 0 HH22 ARG A 10 -10.555 -16.681 -3.457 1.00 1.18 H new ATOM 173 N ARG A 11 -9.049 -8.374 -1.970 1.00 0.17 N ATOM 174 CA ARG A 11 -10.252 -7.544 -1.701 1.00 0.18 C ATOM 175 C ARG A 11 -9.882 -6.279 -0.914 1.00 0.14 C ATOM 176 O ARG A 11 -10.755 -5.619 -0.369 1.00 0.17 O ATOM 177 CB ARG A 11 -11.252 -8.379 -0.887 1.00 0.24 C ATOM 178 CG ARG A 11 -12.628 -8.360 -1.565 1.00 0.32 C ATOM 179 CD ARG A 11 -13.244 -6.958 -1.475 1.00 0.32 C ATOM 180 NE ARG A 11 -13.057 -6.406 -0.093 1.00 0.29 N ATOM 181 CZ ARG A 11 -13.953 -6.584 0.844 1.00 0.35 C ATOM 182 NH1 ARG A 11 -14.983 -7.352 0.646 1.00 0.42 N ATOM 183 NH2 ARG A 11 -13.815 -5.977 1.984 1.00 0.45 N ATOM 0 H ARG A 11 -8.348 -8.370 -1.229 1.00 0.17 H new ATOM 0 HA ARG A 11 -10.692 -7.238 -2.650 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -10.895 -9.405 -0.800 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -11.331 -7.982 0.125 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -12.531 -8.656 -2.610 1.00 0.32 H new ATOM 0 HG3 ARG A 11 -13.287 -9.086 -1.088 1.00 0.32 H new ATOM 0 HD2 ARG A 11 -12.776 -6.298 -2.206 1.00 0.32 H new ATOM 0 HD3 ARG A 11 -14.306 -7.001 -1.718 1.00 0.32 H new ATOM 0 HE ARG A 11 -12.211 -5.879 0.122 1.00 0.29 H new ATOM 0 HH11 ARG A 11 -15.101 -7.826 -0.250 1.00 0.42 H new ATOM 0 HH12 ARG A 11 -15.673 -7.481 1.386 1.00 0.42 H new ATOM 0 HH21 ARG A 11 -13.013 -5.367 2.143 1.00 0.45 H new ATOM 0 HH22 ARG A 11 -14.509 -6.110 2.720 1.00 0.45 H new ATOM 197 N PHE A 12 -8.620 -5.905 -0.832 1.00 0.12 N ATOM 198 CA PHE A 12 -8.318 -4.659 -0.058 1.00 0.13 C ATOM 199 C PHE A 12 -7.022 -3.989 -0.508 1.00 0.13 C ATOM 200 O PHE A 12 -5.983 -4.610 -0.645 1.00 0.14 O ATOM 201 CB PHE A 12 -8.275 -4.959 1.456 1.00 0.17 C ATOM 202 CG PHE A 12 -7.048 -5.760 1.836 1.00 0.17 C ATOM 203 CD1 PHE A 12 -6.885 -7.062 1.358 1.00 0.23 C ATOM 204 CD2 PHE A 12 -6.086 -5.208 2.693 1.00 0.24 C ATOM 205 CE1 PHE A 12 -5.767 -7.815 1.730 1.00 0.27 C ATOM 206 CE2 PHE A 12 -4.964 -5.961 3.062 1.00 0.29 C ATOM 207 CZ PHE A 12 -4.805 -7.265 2.580 1.00 0.28 C ATOM 0 H PHE A 12 -7.822 -6.386 -1.248 1.00 0.12 H new ATOM 0 HA PHE A 12 -9.126 -3.956 -0.260 1.00 0.13 H new ATOM 0 HB2 PHE A 12 -8.284 -4.022 2.013 1.00 0.17 H new ATOM 0 HB3 PHE A 12 -9.171 -5.509 1.743 1.00 0.17 H new ATOM 0 HD1 PHE A 12 -7.626 -7.489 0.698 1.00 0.23 H new ATOM 0 HD2 PHE A 12 -6.210 -4.203 3.069 1.00 0.24 H new ATOM 0 HE1 PHE A 12 -5.647 -8.822 1.360 1.00 0.27 H new ATOM 0 HE2 PHE A 12 -4.221 -5.535 3.719 1.00 0.29 H new ATOM 0 HZ PHE A 12 -3.940 -7.845 2.865 1.00 0.28 H new ATOM 217 N CYS A 13 -7.096 -2.698 -0.699 1.00 0.14 N ATOM 218 CA CYS A 13 -5.897 -1.905 -1.096 1.00 0.16 C ATOM 219 C CYS A 13 -5.204 -1.481 0.188 1.00 0.15 C ATOM 220 O CYS A 13 -5.756 -0.766 1.002 1.00 0.20 O ATOM 221 CB CYS A 13 -6.313 -0.688 -1.928 1.00 0.22 C ATOM 222 SG CYS A 13 -5.848 -0.969 -3.660 1.00 0.29 S ATOM 0 H CYS A 13 -7.951 -2.152 -0.595 1.00 0.14 H new ATOM 0 HA CYS A 13 -5.222 -2.496 -1.715 1.00 0.16 H new ATOM 0 HB2 CYS A 13 -7.388 -0.527 -1.848 1.00 0.22 H new ATOM 0 HB3 CYS A 13 -5.827 0.211 -1.549 1.00 0.22 H new ATOM 227 N VAL A 14 -4.012 -1.967 0.390 1.00 0.14 N ATOM 228 CA VAL A 14 -3.275 -1.661 1.645 1.00 0.15 C ATOM 229 C VAL A 14 -2.026 -0.862 1.326 1.00 0.14 C ATOM 230 O VAL A 14 -1.192 -1.272 0.538 1.00 0.16 O ATOM 231 CB VAL A 14 -2.893 -2.966 2.358 1.00 0.17 C ATOM 232 CG1 VAL A 14 -3.707 -3.084 3.639 1.00 0.24 C ATOM 233 CG2 VAL A 14 -3.169 -4.174 1.455 1.00 0.18 C ATOM 0 H VAL A 14 -3.513 -2.568 -0.266 1.00 0.14 H new ATOM 0 HA VAL A 14 -3.917 -1.073 2.301 1.00 0.15 H new ATOM 0 HB VAL A 14 -1.829 -2.949 2.592 1.00 0.17 H new ATOM 0 HG11 VAL A 14 -3.443 -4.008 4.154 1.00 0.24 H new ATOM 0 HG12 VAL A 14 -3.492 -2.234 4.286 1.00 0.24 H new ATOM 0 HG13 VAL A 14 -4.769 -3.095 3.395 1.00 0.24 H new ATOM 0 HG21 VAL A 14 -2.892 -5.090 1.977 1.00 0.18 H new ATOM 0 HG22 VAL A 14 -4.229 -4.206 1.204 1.00 0.18 H new ATOM 0 HG23 VAL A 14 -2.582 -4.086 0.541 1.00 0.18 H new ATOM 243 N CYS A 15 -1.904 0.286 1.932 1.00 0.16 N ATOM 244 CA CYS A 15 -0.723 1.155 1.683 1.00 0.17 C ATOM 245 C CYS A 15 0.289 1.011 2.821 1.00 0.18 C ATOM 246 O CYS A 15 -0.066 0.992 3.985 1.00 0.25 O ATOM 247 CB CYS A 15 -1.192 2.597 1.571 1.00 0.22 C ATOM 248 SG CYS A 15 -0.052 3.510 0.500 1.00 0.22 S ATOM 0 H CYS A 15 -2.580 0.662 2.596 1.00 0.16 H new ATOM 0 HA CYS A 15 -0.235 0.856 0.755 1.00 0.17 H new ATOM 0 HB2 CYS A 15 -2.202 2.633 1.163 1.00 0.22 H new ATOM 0 HB3 CYS A 15 -1.231 3.058 2.558 1.00 0.22 H new ATOM 253 N VAL A 16 1.547 0.896 2.481 1.00 0.18 N ATOM 254 CA VAL A 16 2.609 0.731 3.520 1.00 0.22 C ATOM 255 C VAL A 16 3.829 1.588 3.166 1.00 0.19 C ATOM 256 O VAL A 16 4.129 1.820 2.006 1.00 0.20 O ATOM 257 CB VAL A 16 3.012 -0.746 3.584 1.00 0.26 C ATOM 258 CG1 VAL A 16 3.326 -1.258 2.175 1.00 0.26 C ATOM 259 CG2 VAL A 16 4.248 -0.920 4.468 1.00 0.31 C ATOM 0 H VAL A 16 1.887 0.909 1.520 1.00 0.18 H new ATOM 0 HA VAL A 16 2.227 1.053 4.489 1.00 0.22 H new ATOM 0 HB VAL A 16 2.184 -1.315 4.007 1.00 0.26 H new ATOM 0 HG11 VAL A 16 3.612 -2.309 2.225 1.00 0.26 H new ATOM 0 HG12 VAL A 16 2.443 -1.152 1.544 1.00 0.26 H new ATOM 0 HG13 VAL A 16 4.146 -0.678 1.752 1.00 0.26 H new ATOM 0 HG21 VAL A 16 4.524 -1.974 4.505 1.00 0.31 H new ATOM 0 HG22 VAL A 16 5.075 -0.343 4.055 1.00 0.31 H new ATOM 0 HG23 VAL A 16 4.027 -0.567 5.475 1.00 0.31 H new ATOM 269 N GLY A 17 4.537 2.047 4.168 1.00 0.25 N ATOM 270 CA GLY A 17 5.751 2.893 3.930 1.00 0.27 C ATOM 271 C GLY A 17 7.012 2.021 3.931 1.00 0.28 C ATOM 272 O GLY A 17 7.943 2.273 4.679 1.00 0.35 O ATOM 0 H GLY A 17 4.325 1.871 5.150 1.00 0.25 H new ATOM 0 HA2 GLY A 17 5.660 3.413 2.976 1.00 0.27 H new ATOM 0 HA3 GLY A 17 5.828 3.657 4.703 1.00 0.27 H new ATOM 276 N ARG A 18 7.051 1.006 3.098 1.00 0.30 N ATOM 277 CA ARG A 18 8.253 0.116 3.040 1.00 0.34 C ATOM 278 C ARG A 18 8.468 -0.378 1.597 1.00 0.46 C ATOM 279 O ARG A 18 8.053 -1.467 1.235 1.00 0.67 O ATOM 280 CB ARG A 18 8.046 -1.081 3.978 1.00 0.46 C ATOM 281 CG ARG A 18 9.389 -1.780 4.220 1.00 0.47 C ATOM 282 CD ARG A 18 9.237 -3.288 3.997 1.00 0.56 C ATOM 283 NE ARG A 18 8.930 -3.556 2.554 1.00 0.61 N ATOM 284 CZ ARG A 18 9.080 -4.750 2.043 1.00 0.83 C ATOM 285 NH1 ARG A 18 9.398 -5.762 2.794 1.00 0.91 N ATOM 286 NH2 ARG A 18 8.906 -4.929 0.771 1.00 1.08 N ATOM 0 H ARG A 18 6.300 0.757 2.455 1.00 0.30 H new ATOM 0 HA ARG A 18 9.134 0.674 3.357 1.00 0.34 H new ATOM 0 HB2 ARG A 18 7.623 -0.746 4.925 1.00 0.46 H new ATOM 0 HB3 ARG A 18 7.334 -1.780 3.540 1.00 0.46 H new ATOM 0 HG2 ARG A 18 10.145 -1.378 3.546 1.00 0.47 H new ATOM 0 HG3 ARG A 18 9.732 -1.586 5.236 1.00 0.47 H new ATOM 0 HD2 ARG A 18 10.154 -3.802 4.286 1.00 0.56 H new ATOM 0 HD3 ARG A 18 8.439 -3.680 4.628 1.00 0.56 H new ATOM 0 HE ARG A 18 8.599 -2.795 1.962 1.00 0.61 H new ATOM 0 HH11 ARG A 18 9.534 -5.630 3.796 1.00 0.91 H new ATOM 0 HH12 ARG A 18 9.512 -6.688 2.381 1.00 0.91 H new ATOM 0 HH21 ARG A 18 8.654 -4.141 0.175 1.00 1.08 H new ATOM 0 HH22 ARG A 18 9.022 -5.858 0.366 1.00 1.08 H new HETATM 300 N NH2 A 19 9.109 0.379 0.754 1.00 0.65 N TER 303 NH2 A 19