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+ -161:sc= 0.862 (180deg=0.747) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.0745 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.199 -0.802 8.843 1.00 0.68 N ATOM 2 CA ARG A 1 10.285 -1.429 8.028 1.00 0.53 C ATOM 3 C ARG A 1 9.760 -1.717 6.615 1.00 0.56 C ATOM 4 O ARG A 1 8.799 -2.444 6.441 1.00 0.84 O ATOM 5 CB ARG A 1 10.734 -2.743 8.686 1.00 0.70 C ATOM 6 CG ARG A 1 12.123 -3.134 8.167 1.00 0.73 C ATOM 7 CD ARG A 1 12.562 -4.453 8.808 1.00 1.08 C ATOM 8 NE ARG A 1 13.719 -5.013 8.039 1.00 1.34 N ATOM 9 CZ ARG A 1 14.273 -6.150 8.378 1.00 1.57 C ATOM 10 NH1 ARG A 1 13.798 -6.857 9.361 1.00 1.73 N ATOM 11 NH2 ARG A 1 15.311 -6.579 7.724 1.00 2.18 N ATOM 0 H1 ARG A 1 9.616 -0.319 9.664 1.00 0.68 H new ATOM 0 H2 ARG A 1 8.683 -0.112 8.261 1.00 0.68 H new ATOM 0 H3 ARG A 1 8.542 -1.538 9.171 1.00 0.68 H new ATOM 0 HA ARG A 1 11.134 -0.747 7.971 1.00 0.53 H new ATOM 0 HB2 ARG A 1 10.759 -2.628 9.770 1.00 0.70 H new ATOM 0 HB3 ARG A 1 10.017 -3.534 8.466 1.00 0.70 H new ATOM 0 HG2 ARG A 1 12.101 -3.236 7.082 1.00 0.73 H new ATOM 0 HG3 ARG A 1 12.843 -2.349 8.399 1.00 0.73 H new ATOM 0 HD2 ARG A 1 12.846 -4.289 9.848 1.00 1.08 H new ATOM 0 HD3 ARG A 1 11.735 -5.163 8.812 1.00 1.08 H new ATOM 0 HE ARG A 1 14.082 -4.499 7.236 1.00 1.34 H new ATOM 0 HH11 ARG A 1 12.983 -6.528 9.879 1.00 1.73 H new ATOM 0 HH12 ARG A 1 14.240 -7.741 9.614 1.00 1.73 H new ATOM 0 HH21 ARG A 1 15.689 -6.031 6.952 1.00 2.18 H new ATOM 0 HH22 ARG A 1 15.747 -7.464 7.983 1.00 2.18 H new ATOM 27 N GLY A 2 10.382 -1.148 5.609 1.00 0.48 N ATOM 28 CA GLY A 2 9.923 -1.380 4.200 1.00 0.62 C ATOM 29 C GLY A 2 9.846 -0.047 3.444 1.00 0.46 C ATOM 30 O GLY A 2 10.173 1.001 3.973 1.00 0.42 O ATOM 0 H GLY A 2 11.189 -0.532 5.702 1.00 0.48 H new ATOM 0 HA2 GLY A 2 10.611 -2.056 3.692 1.00 0.62 H new ATOM 0 HA3 GLY A 2 8.946 -1.863 4.203 1.00 0.62 H new ATOM 34 N GLY A 3 9.414 -0.086 2.206 1.00 0.49 N ATOM 35 CA GLY A 3 9.306 1.171 1.396 1.00 0.49 C ATOM 36 C GLY A 3 7.893 1.753 1.515 1.00 0.31 C ATOM 37 O GLY A 3 7.326 1.820 2.595 1.00 0.25 O ATOM 0 H GLY A 3 9.131 -0.937 1.720 1.00 0.49 H new ATOM 0 HA2 GLY A 3 10.039 1.900 1.742 1.00 0.49 H new ATOM 0 HA3 GLY A 3 9.535 0.961 0.351 1.00 0.49 H new ATOM 41 N ARG A 4 7.321 2.182 0.416 1.00 0.36 N ATOM 42 CA ARG A 4 5.946 2.767 0.462 1.00 0.24 C ATOM 43 C ARG A 4 5.164 2.418 -0.813 1.00 0.20 C ATOM 44 O ARG A 4 5.710 2.407 -1.907 1.00 0.25 O ATOM 45 CB ARG A 4 6.051 4.293 0.602 1.00 0.37 C ATOM 46 CG ARG A 4 6.465 4.920 -0.738 1.00 0.53 C ATOM 47 CD ARG A 4 5.228 5.476 -1.455 1.00 0.65 C ATOM 48 NE ARG A 4 4.919 4.632 -2.657 1.00 0.47 N ATOM 49 CZ ARG A 4 4.309 5.136 -3.698 1.00 0.54 C ATOM 50 NH1 ARG A 4 3.840 6.348 -3.677 1.00 0.76 N ATOM 51 NH2 ARG A 4 4.177 4.417 -4.770 1.00 0.48 N ATOM 0 H ARG A 4 7.747 2.152 -0.510 1.00 0.36 H new ATOM 0 HA ARG A 4 5.414 2.350 1.317 1.00 0.24 H new ATOM 0 HB2 ARG A 4 5.094 4.703 0.924 1.00 0.37 H new ATOM 0 HB3 ARG A 4 6.781 4.546 1.371 1.00 0.37 H new ATOM 0 HG2 ARG A 4 7.188 5.718 -0.569 1.00 0.53 H new ATOM 0 HG3 ARG A 4 6.955 4.174 -1.364 1.00 0.53 H new ATOM 0 HD2 ARG A 4 4.375 5.485 -0.776 1.00 0.65 H new ATOM 0 HD3 ARG A 4 5.405 6.508 -1.759 1.00 0.65 H new ATOM 0 HE ARG A 4 5.189 3.649 -2.662 1.00 0.47 H new ATOM 0 HH11 ARG A 4 3.945 6.921 -2.840 1.00 0.76 H new ATOM 0 HH12 ARG A 4 3.367 6.726 -4.498 1.00 0.76 H new ATOM 0 HH21 ARG A 4 4.548 3.467 -4.796 1.00 0.48 H new ATOM 0 HH22 ARG A 4 3.703 4.802 -5.587 1.00 0.48 H new ATOM 65 N LEU A 5 3.881 2.167 -0.685 1.00 0.17 N ATOM 66 CA LEU A 5 3.030 1.843 -1.883 1.00 0.20 C ATOM 67 C LEU A 5 1.640 1.378 -1.433 1.00 0.16 C ATOM 68 O LEU A 5 1.457 0.906 -0.324 1.00 0.19 O ATOM 69 CB LEU A 5 3.683 0.748 -2.741 1.00 0.30 C ATOM 70 CG LEU A 5 3.971 -0.469 -1.877 1.00 0.35 C ATOM 71 CD1 LEU A 5 3.768 -1.739 -2.703 1.00 0.49 C ATOM 72 CD2 LEU A 5 5.414 -0.435 -1.373 1.00 0.43 C ATOM 0 H LEU A 5 3.381 2.172 0.204 1.00 0.17 H new ATOM 0 HA LEU A 5 2.935 2.748 -2.483 1.00 0.20 H new ATOM 0 HB2 LEU A 5 3.023 0.475 -3.564 1.00 0.30 H new ATOM 0 HB3 LEU A 5 4.607 1.120 -3.183 1.00 0.30 H new ATOM 0 HG LEU A 5 3.291 -0.460 -1.025 1.00 0.35 H new ATOM 0 HD11 LEU A 5 3.974 -2.612 -2.084 1.00 0.49 H new ATOM 0 HD12 LEU A 5 2.738 -1.781 -3.058 1.00 0.49 H new ATOM 0 HD13 LEU A 5 4.446 -1.730 -3.556 1.00 0.49 H new ATOM 0 HD21 LEU A 5 5.605 -1.313 -0.756 1.00 0.43 H new ATOM 0 HD22 LEU A 5 6.096 -0.434 -2.223 1.00 0.43 H new ATOM 0 HD23 LEU A 5 5.571 0.466 -0.780 1.00 0.43 H new ATOM 84 N CYS A 6 0.665 1.502 -2.297 1.00 0.20 N ATOM 85 CA CYS A 6 -0.719 1.061 -1.950 1.00 0.20 C ATOM 86 C CYS A 6 -1.210 0.096 -3.029 1.00 0.24 C ATOM 87 O CYS A 6 -1.206 0.415 -4.205 1.00 0.30 O ATOM 88 CB CYS A 6 -1.650 2.276 -1.868 1.00 0.28 C ATOM 89 SG CYS A 6 -2.671 2.160 -0.378 1.00 0.29 S ATOM 0 H CYS A 6 0.769 1.892 -3.234 1.00 0.20 H new ATOM 0 HA CYS A 6 -0.717 0.561 -0.981 1.00 0.20 H new ATOM 0 HB2 CYS A 6 -1.064 3.195 -1.849 1.00 0.28 H new ATOM 0 HB3 CYS A 6 -2.285 2.321 -2.753 1.00 0.28 H new ATOM 94 N TYR A 7 -1.597 -1.089 -2.642 1.00 0.23 N ATOM 95 CA TYR A 7 -2.049 -2.103 -3.647 1.00 0.29 C ATOM 96 C TYR A 7 -3.300 -2.838 -3.163 1.00 0.26 C ATOM 97 O TYR A 7 -3.427 -3.168 -1.996 1.00 0.22 O ATOM 98 CB TYR A 7 -0.932 -3.136 -3.860 1.00 0.34 C ATOM 99 CG TYR A 7 -0.179 -3.358 -2.570 1.00 0.30 C ATOM 100 CD1 TYR A 7 0.787 -2.435 -2.160 1.00 0.30 C ATOM 101 CD2 TYR A 7 -0.451 -4.480 -1.783 1.00 0.33 C ATOM 102 CE1 TYR A 7 1.482 -2.633 -0.967 1.00 0.30 C ATOM 103 CE2 TYR A 7 0.247 -4.679 -0.589 1.00 0.38 C ATOM 104 CZ TYR A 7 1.212 -3.756 -0.180 1.00 0.35 C ATOM 105 OH TYR A 7 1.899 -3.957 0.996 1.00 0.42 O ATOM 0 H TYR A 7 -1.621 -1.403 -1.672 1.00 0.23 H new ATOM 0 HA TYR A 7 -2.280 -1.582 -4.576 1.00 0.29 H new ATOM 0 HB2 TYR A 7 -1.358 -4.077 -4.208 1.00 0.34 H new ATOM 0 HB3 TYR A 7 -0.248 -2.789 -4.635 1.00 0.34 H new ATOM 0 HD1 TYR A 7 0.996 -1.567 -2.768 1.00 0.30 H new ATOM 0 HD2 TYR A 7 -1.200 -5.192 -2.097 1.00 0.33 H new ATOM 0 HE1 TYR A 7 2.228 -1.919 -0.652 1.00 0.30 H new ATOM 0 HE2 TYR A 7 0.040 -5.548 0.018 1.00 0.38 H new ATOM 0 HH TYR A 7 1.588 -4.784 1.419 1.00 0.42 H new ATOM 115 N CYS A 8 -4.203 -3.132 -4.067 1.00 0.32 N ATOM 116 CA CYS A 8 -5.434 -3.887 -3.687 1.00 0.30 C ATOM 117 C CYS A 8 -5.198 -5.364 -3.939 1.00 0.32 C ATOM 118 O CYS A 8 -5.231 -5.833 -5.063 1.00 0.45 O ATOM 119 CB CYS A 8 -6.644 -3.410 -4.493 1.00 0.41 C ATOM 120 SG CYS A 8 -7.687 -2.358 -3.450 1.00 0.48 S ATOM 0 H CYS A 8 -4.139 -2.880 -5.053 1.00 0.32 H new ATOM 0 HA CYS A 8 -5.645 -3.713 -2.632 1.00 0.30 H new ATOM 0 HB2 CYS A 8 -6.314 -2.856 -5.372 1.00 0.41 H new ATOM 0 HB3 CYS A 8 -7.216 -4.266 -4.852 1.00 0.41 H new ATOM 125 N ARG A 9 -4.973 -6.100 -2.890 1.00 0.25 N ATOM 126 CA ARG A 9 -4.749 -7.557 -3.034 1.00 0.34 C ATOM 127 C ARG A 9 -6.107 -8.256 -2.964 1.00 0.26 C ATOM 128 O ARG A 9 -7.122 -7.643 -2.676 1.00 0.19 O ATOM 129 CB ARG A 9 -3.839 -8.056 -1.901 1.00 0.43 C ATOM 130 CG ARG A 9 -2.408 -8.234 -2.430 1.00 0.75 C ATOM 131 CD ARG A 9 -1.711 -9.358 -1.657 1.00 0.58 C ATOM 132 NE ARG A 9 -0.254 -9.367 -2.003 1.00 0.51 N ATOM 133 CZ ARG A 9 0.519 -10.363 -1.649 1.00 0.87 C ATOM 134 NH1 ARG A 9 0.072 -11.318 -0.888 1.00 1.20 N ATOM 135 NH2 ARG A 9 1.747 -10.400 -2.065 1.00 1.07 N ATOM 0 H ARG A 9 -4.935 -5.749 -1.933 1.00 0.25 H new ATOM 0 HA ARG A 9 -4.265 -7.775 -3.986 1.00 0.34 H new ATOM 0 HB2 ARG A 9 -3.846 -7.345 -1.075 1.00 0.43 H new ATOM 0 HB3 ARG A 9 -4.213 -9.002 -1.510 1.00 0.43 H new ATOM 0 HG2 ARG A 9 -2.429 -8.470 -3.494 1.00 0.75 H new ATOM 0 HG3 ARG A 9 -1.851 -7.304 -2.321 1.00 0.75 H new ATOM 0 HD2 ARG A 9 -1.841 -9.212 -0.585 1.00 0.58 H new ATOM 0 HD3 ARG A 9 -2.161 -10.319 -1.905 1.00 0.58 H new ATOM 0 HE ARG A 9 0.143 -8.584 -2.523 1.00 0.51 H new ATOM 0 HH11 ARG A 9 -0.893 -11.298 -0.558 1.00 1.20 H new ATOM 0 HH12 ARG A 9 0.686 -12.087 -0.621 1.00 1.20 H new ATOM 0 HH21 ARG A 9 2.105 -9.656 -2.664 1.00 1.07 H new ATOM 0 HH22 ARG A 9 2.355 -11.173 -1.793 1.00 1.07 H new ATOM 149 N ARG A 10 -6.127 -9.531 -3.215 1.00 0.33 N ATOM 150 CA ARG A 10 -7.406 -10.306 -3.173 1.00 0.29 C ATOM 151 C ARG A 10 -8.124 -10.100 -1.837 1.00 0.19 C ATOM 152 O ARG A 10 -9.312 -10.353 -1.721 1.00 0.25 O ATOM 153 CB ARG A 10 -7.092 -11.791 -3.350 1.00 0.46 C ATOM 154 CG ARG A 10 -7.994 -12.389 -4.439 1.00 0.56 C ATOM 155 CD ARG A 10 -9.260 -12.964 -3.799 1.00 0.48 C ATOM 156 NE ARG A 10 -10.202 -11.844 -3.483 1.00 0.42 N ATOM 157 CZ ARG A 10 -11.181 -11.523 -4.287 1.00 0.70 C ATOM 158 NH1 ARG A 10 -11.302 -12.084 -5.454 1.00 0.92 N ATOM 159 NH2 ARG A 10 -12.047 -10.636 -3.911 1.00 0.89 N ATOM 0 H ARG A 10 -5.302 -10.083 -3.452 1.00 0.33 H new ATOM 0 HA ARG A 10 -8.056 -9.955 -3.974 1.00 0.29 H new ATOM 0 HB2 ARG A 10 -6.044 -11.920 -3.622 1.00 0.46 H new ATOM 0 HB3 ARG A 10 -7.245 -12.319 -2.409 1.00 0.46 H new ATOM 0 HG2 ARG A 10 -8.259 -11.623 -5.167 1.00 0.56 H new ATOM 0 HG3 ARG A 10 -7.460 -13.171 -4.979 1.00 0.56 H new ATOM 0 HD2 ARG A 10 -9.734 -13.674 -4.476 1.00 0.48 H new ATOM 0 HD3 ARG A 10 -9.007 -13.510 -2.890 1.00 0.48 H new ATOM 0 HE ARG A 10 -10.076 -11.318 -2.618 1.00 0.42 H new ATOM 0 HH11 ARG A 10 -10.627 -12.787 -5.755 1.00 0.92 H new ATOM 0 HH12 ARG A 10 -12.072 -11.821 -6.069 1.00 0.92 H new ATOM 0 HH21 ARG A 10 -11.961 -10.195 -2.995 1.00 0.89 H new ATOM 0 HH22 ARG A 10 -12.815 -10.378 -4.531 1.00 0.89 H new ATOM 173 N ARG A 11 -7.418 -9.662 -0.833 1.00 0.31 N ATOM 174 CA ARG A 11 -8.052 -9.457 0.494 1.00 0.50 C ATOM 175 C ARG A 11 -8.248 -7.966 0.810 1.00 0.43 C ATOM 176 O ARG A 11 -9.015 -7.652 1.705 1.00 0.57 O ATOM 177 CB ARG A 11 -7.174 -10.097 1.574 1.00 0.75 C ATOM 178 CG ARG A 11 -8.054 -10.577 2.734 1.00 1.00 C ATOM 179 CD ARG A 11 -7.688 -9.816 4.009 1.00 1.19 C ATOM 180 NE ARG A 11 -8.374 -8.485 4.012 1.00 1.12 N ATOM 181 CZ ARG A 11 -8.355 -7.721 5.071 1.00 1.43 C ATOM 182 NH1 ARG A 11 -7.649 -8.047 6.113 1.00 1.83 N ATOM 183 NH2 ARG A 11 -9.052 -6.627 5.087 1.00 1.40 N ATOM 0 H ARG A 11 -6.424 -9.437 -0.877 1.00 0.31 H new ATOM 0 HA ARG A 11 -9.036 -9.925 0.475 1.00 0.50 H new ATOM 0 HB2 ARG A 11 -6.618 -10.936 1.155 1.00 0.75 H new ATOM 0 HB3 ARG A 11 -6.440 -9.376 1.935 1.00 0.75 H new ATOM 0 HG2 ARG A 11 -9.106 -10.420 2.494 1.00 1.00 H new ATOM 0 HG3 ARG A 11 -7.919 -11.648 2.887 1.00 1.00 H new ATOM 0 HD2 ARG A 11 -7.984 -10.391 4.886 1.00 1.19 H new ATOM 0 HD3 ARG A 11 -6.608 -9.680 4.067 1.00 1.19 H new ATOM 0 HE ARG A 11 -8.864 -8.170 3.174 1.00 1.12 H new ATOM 0 HH11 ARG A 11 -7.102 -8.908 6.109 1.00 1.83 H new ATOM 0 HH12 ARG A 11 -7.642 -7.442 6.934 1.00 1.83 H new ATOM 0 HH21 ARG A 11 -9.612 -6.367 4.275 1.00 1.40 H new ATOM 0 HH22 ARG A 11 -9.040 -6.027 5.912 1.00 1.40 H new ATOM 197 N PHE A 12 -7.588 -7.040 0.107 1.00 0.27 N ATOM 198 CA PHE A 12 -7.785 -5.580 0.434 1.00 0.32 C ATOM 199 C PHE A 12 -6.691 -4.697 -0.169 1.00 0.25 C ATOM 200 O PHE A 12 -5.689 -5.154 -0.693 1.00 0.20 O ATOM 201 CB PHE A 12 -7.745 -5.344 1.963 1.00 0.43 C ATOM 202 CG PHE A 12 -6.339 -5.551 2.521 1.00 0.44 C ATOM 203 CD1 PHE A 12 -5.647 -6.752 2.297 1.00 0.46 C ATOM 204 CD2 PHE A 12 -5.741 -4.543 3.295 1.00 0.58 C ATOM 205 CE1 PHE A 12 -4.374 -6.944 2.844 1.00 0.58 C ATOM 206 CE2 PHE A 12 -4.465 -4.737 3.835 1.00 0.64 C ATOM 207 CZ PHE A 12 -3.783 -5.938 3.614 1.00 0.63 C ATOM 0 H PHE A 12 -6.941 -7.235 -0.657 1.00 0.27 H new ATOM 0 HA PHE A 12 -8.755 -5.315 0.014 1.00 0.32 H new ATOM 0 HB2 PHE A 12 -8.081 -4.331 2.185 1.00 0.43 H new ATOM 0 HB3 PHE A 12 -8.438 -6.025 2.456 1.00 0.43 H new ATOM 0 HD1 PHE A 12 -6.099 -7.530 1.700 1.00 0.46 H new ATOM 0 HD2 PHE A 12 -6.267 -3.617 3.474 1.00 0.58 H new ATOM 0 HE1 PHE A 12 -3.847 -7.871 2.671 1.00 0.58 H new ATOM 0 HE2 PHE A 12 -4.005 -3.957 4.424 1.00 0.64 H new ATOM 0 HZ PHE A 12 -2.801 -6.088 4.038 1.00 0.63 H new ATOM 217 N CYS A 13 -6.882 -3.415 -0.015 1.00 0.31 N ATOM 218 CA CYS A 13 -5.881 -2.410 -0.473 1.00 0.29 C ATOM 219 C CYS A 13 -4.945 -2.142 0.695 1.00 0.27 C ATOM 220 O CYS A 13 -5.371 -1.804 1.786 1.00 0.37 O ATOM 221 CB CYS A 13 -6.573 -1.118 -0.918 1.00 0.41 C ATOM 222 SG CYS A 13 -6.430 -0.955 -2.717 1.00 0.49 S ATOM 0 H CYS A 13 -7.712 -3.013 0.421 1.00 0.31 H new ATOM 0 HA CYS A 13 -5.326 -2.788 -1.331 1.00 0.29 H new ATOM 0 HB2 CYS A 13 -7.623 -1.134 -0.625 1.00 0.41 H new ATOM 0 HB3 CYS A 13 -6.117 -0.259 -0.426 1.00 0.41 H new ATOM 227 N VAL A 14 -3.677 -2.334 0.482 1.00 0.21 N ATOM 228 CA VAL A 14 -2.693 -2.149 1.578 1.00 0.25 C ATOM 229 C VAL A 14 -1.812 -0.951 1.265 1.00 0.21 C ATOM 230 O VAL A 14 -1.368 -0.783 0.149 1.00 0.23 O ATOM 231 CB VAL A 14 -1.832 -3.407 1.694 1.00 0.28 C ATOM 232 CG1 VAL A 14 -1.467 -3.649 3.153 1.00 0.40 C ATOM 233 CG2 VAL A 14 -2.588 -4.619 1.140 1.00 0.29 C ATOM 0 H VAL A 14 -3.277 -2.614 -0.413 1.00 0.21 H new ATOM 0 HA VAL A 14 -3.214 -1.976 2.520 1.00 0.25 H new ATOM 0 HB VAL A 14 -0.920 -3.265 1.113 1.00 0.28 H new ATOM 0 HG11 VAL A 14 -0.853 -4.547 3.231 1.00 0.40 H new ATOM 0 HG12 VAL A 14 -0.909 -2.794 3.535 1.00 0.40 H new ATOM 0 HG13 VAL A 14 -2.377 -3.780 3.739 1.00 0.40 H new ATOM 0 HG21 VAL A 14 -1.964 -5.508 1.228 1.00 0.29 H new ATOM 0 HG22 VAL A 14 -3.508 -4.764 1.706 1.00 0.29 H new ATOM 0 HG23 VAL A 14 -2.830 -4.448 0.091 1.00 0.29 H new ATOM 243 N CYS A 15 -1.564 -0.125 2.242 1.00 0.28 N ATOM 244 CA CYS A 15 -0.718 1.084 2.020 1.00 0.26 C ATOM 245 C CYS A 15 0.555 0.997 2.864 1.00 0.27 C ATOM 246 O CYS A 15 0.505 0.954 4.080 1.00 0.38 O ATOM 247 CB CYS A 15 -1.515 2.326 2.413 1.00 0.31 C ATOM 248 SG CYS A 15 -1.752 3.371 0.954 1.00 0.35 S ATOM 0 H CYS A 15 -1.914 -0.235 3.194 1.00 0.28 H new ATOM 0 HA CYS A 15 -0.436 1.143 0.969 1.00 0.26 H new ATOM 0 HB2 CYS A 15 -2.480 2.036 2.828 1.00 0.31 H new ATOM 0 HB3 CYS A 15 -0.988 2.880 3.190 1.00 0.31 H new ATOM 253 N VAL A 16 1.690 0.967 2.219 1.00 0.20 N ATOM 254 CA VAL A 16 2.986 0.878 2.960 1.00 0.25 C ATOM 255 C VAL A 16 3.655 2.257 2.998 1.00 0.21 C ATOM 256 O VAL A 16 3.614 3.003 2.036 1.00 0.23 O ATOM 257 CB VAL A 16 3.915 -0.121 2.257 1.00 0.35 C ATOM 258 CG1 VAL A 16 4.900 -0.700 3.268 1.00 0.50 C ATOM 259 CG2 VAL A 16 3.093 -1.263 1.653 1.00 0.40 C ATOM 0 H VAL A 16 1.778 1.000 1.203 1.00 0.20 H new ATOM 0 HA VAL A 16 2.794 0.540 3.978 1.00 0.25 H new ATOM 0 HB VAL A 16 4.456 0.396 1.465 1.00 0.35 H new ATOM 0 HG11 VAL A 16 5.560 -1.409 2.768 1.00 0.50 H new ATOM 0 HG12 VAL A 16 5.494 0.106 3.700 1.00 0.50 H new ATOM 0 HG13 VAL A 16 4.351 -1.210 4.059 1.00 0.50 H new ATOM 0 HG21 VAL A 16 3.760 -1.968 1.156 1.00 0.40 H new ATOM 0 HG22 VAL A 16 2.547 -1.776 2.444 1.00 0.40 H new ATOM 0 HG23 VAL A 16 2.386 -0.859 0.928 1.00 0.40 H new ATOM 269 N GLY A 17 4.270 2.596 4.104 1.00 0.22 N ATOM 270 CA GLY A 17 4.954 3.923 4.217 1.00 0.24 C ATOM 271 C GLY A 17 6.123 3.824 5.201 1.00 0.27 C ATOM 272 O GLY A 17 6.145 4.513 6.209 1.00 0.37 O ATOM 0 H GLY A 17 4.328 2.009 4.936 1.00 0.22 H new ATOM 0 HA2 GLY A 17 5.316 4.240 3.239 1.00 0.24 H new ATOM 0 HA3 GLY A 17 4.246 4.680 4.555 1.00 0.24 H new ATOM 276 N ARG A 18 7.093 2.976 4.921 1.00 0.24 N ATOM 277 CA ARG A 18 8.280 2.816 5.835 1.00 0.29 C ATOM 278 C ARG A 18 7.852 2.151 7.163 1.00 0.38 C ATOM 279 O ARG A 18 8.447 1.180 7.591 1.00 0.44 O ATOM 280 CB ARG A 18 8.937 4.196 6.060 1.00 0.38 C ATOM 281 CG ARG A 18 9.370 4.389 7.521 1.00 0.50 C ATOM 282 CD ARG A 18 8.907 5.760 8.009 1.00 0.58 C ATOM 283 NE ARG A 18 7.444 5.935 7.726 1.00 0.53 N ATOM 284 CZ ARG A 18 6.763 6.918 8.245 1.00 0.64 C ATOM 285 NH1 ARG A 18 7.327 7.773 9.046 1.00 0.78 N ATOM 286 NH2 ARG A 18 5.508 7.045 7.948 1.00 0.67 N ATOM 0 H ARG A 18 7.113 2.383 4.091 1.00 0.24 H new ATOM 0 HA ARG A 18 9.018 2.159 5.375 1.00 0.29 H new ATOM 0 HB2 ARG A 18 9.804 4.297 5.407 1.00 0.38 H new ATOM 0 HB3 ARG A 18 8.236 4.982 5.782 1.00 0.38 H new ATOM 0 HG2 ARG A 18 8.942 3.605 8.145 1.00 0.50 H new ATOM 0 HG3 ARG A 18 10.454 4.308 7.605 1.00 0.50 H new ATOM 0 HD2 ARG A 18 9.094 5.857 9.078 1.00 0.58 H new ATOM 0 HD3 ARG A 18 9.479 6.544 7.513 1.00 0.58 H new ATOM 0 HE ARG A 18 6.972 5.270 7.114 1.00 0.53 H new ATOM 0 HH11 ARG A 18 8.316 7.680 9.277 1.00 0.78 H new ATOM 0 HH12 ARG A 18 6.780 8.537 9.444 1.00 0.78 H new ATOM 0 HH21 ARG A 18 5.064 6.380 7.315 1.00 0.67 H new ATOM 0 HH22 ARG A 18 4.964 7.810 8.348 1.00 0.67 H new HETATM 300 N NH2 A 19 6.849 2.628 7.847 1.00 0.47 N TER 303 NH2 A 19