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+ 144:sc= 1.24 (180deg=-2.07) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.364 4.238 6.416 1.00 0.58 N ATOM 2 CA ARG A 1 9.570 5.664 6.009 1.00 0.60 C ATOM 3 C ARG A 1 10.339 5.727 4.677 1.00 0.46 C ATOM 4 O ARG A 1 11.365 5.084 4.509 1.00 0.51 O ATOM 5 CB ARG A 1 10.355 6.411 7.100 1.00 0.88 C ATOM 6 CG ARG A 1 11.659 5.668 7.426 1.00 0.99 C ATOM 7 CD ARG A 1 12.854 6.584 7.154 1.00 1.14 C ATOM 8 NE ARG A 1 13.284 6.424 5.728 1.00 1.02 N ATOM 9 CZ ARG A 1 14.233 7.167 5.221 1.00 1.17 C ATOM 10 NH1 ARG A 1 14.869 8.032 5.955 1.00 1.42 N ATOM 11 NH2 ARG A 1 14.542 7.040 3.968 1.00 1.17 N ATOM 0 H1 ARG A 1 9.433 4.159 7.451 1.00 0.58 H new ATOM 0 H2 ARG A 1 8.423 3.921 6.107 1.00 0.58 H new ATOM 0 H3 ARG A 1 10.093 3.642 5.974 1.00 0.58 H new ATOM 0 HA ARG A 1 8.597 6.139 5.880 1.00 0.60 H new ATOM 0 HB2 ARG A 1 10.580 7.424 6.766 1.00 0.88 H new ATOM 0 HB3 ARG A 1 9.745 6.500 7.999 1.00 0.88 H new ATOM 0 HG2 ARG A 1 11.659 5.354 8.470 1.00 0.99 H new ATOM 0 HG3 ARG A 1 11.735 4.764 6.821 1.00 0.99 H new ATOM 0 HD2 ARG A 1 12.584 7.622 7.350 1.00 1.14 H new ATOM 0 HD3 ARG A 1 13.677 6.336 7.824 1.00 1.14 H new ATOM 0 HE ARG A 1 12.829 5.724 5.143 1.00 1.02 H new ATOM 0 HH11 ARG A 1 14.630 8.138 6.941 1.00 1.42 H new ATOM 0 HH12 ARG A 1 15.607 8.604 5.545 1.00 1.42 H new ATOM 0 HH21 ARG A 1 14.046 6.365 3.386 1.00 1.17 H new ATOM 0 HH22 ARG A 1 15.281 7.615 3.564 1.00 1.17 H new ATOM 27 N GLY A 2 9.849 6.496 3.732 1.00 0.48 N ATOM 28 CA GLY A 2 10.538 6.614 2.405 1.00 0.50 C ATOM 29 C GLY A 2 9.705 5.905 1.335 1.00 0.49 C ATOM 30 O GLY A 2 8.634 6.358 0.975 1.00 0.63 O ATOM 0 H GLY A 2 8.997 7.050 3.823 1.00 0.48 H new ATOM 0 HA2 GLY A 2 10.669 7.664 2.143 1.00 0.50 H new ATOM 0 HA3 GLY A 2 11.533 6.172 2.459 1.00 0.50 H new ATOM 34 N GLY A 3 10.186 4.793 0.832 1.00 0.47 N ATOM 35 CA GLY A 3 9.424 4.036 -0.214 1.00 0.61 C ATOM 36 C GLY A 3 8.059 3.625 0.348 1.00 0.54 C ATOM 37 O GLY A 3 7.975 2.945 1.358 1.00 0.56 O ATOM 0 H GLY A 3 11.077 4.375 1.101 1.00 0.47 H new ATOM 0 HA2 GLY A 3 9.293 4.654 -1.102 1.00 0.61 H new ATOM 0 HA3 GLY A 3 9.985 3.153 -0.520 1.00 0.61 H new ATOM 41 N ARG A 4 6.992 4.032 -0.295 1.00 0.50 N ATOM 42 CA ARG A 4 5.629 3.675 0.193 1.00 0.44 C ATOM 43 C ARG A 4 4.927 2.797 -0.846 1.00 0.39 C ATOM 44 O ARG A 4 4.914 3.097 -2.028 1.00 0.48 O ATOM 45 CB ARG A 4 4.818 4.959 0.421 1.00 0.47 C ATOM 46 CG ARG A 4 3.413 4.613 0.935 1.00 0.45 C ATOM 47 CD ARG A 4 2.362 5.203 -0.010 1.00 0.51 C ATOM 48 NE ARG A 4 2.446 4.509 -1.334 1.00 0.46 N ATOM 49 CZ ARG A 4 1.985 5.061 -2.424 1.00 0.54 C ATOM 50 NH1 ARG A 4 1.331 6.184 -2.380 1.00 0.66 N ATOM 51 NH2 ARG A 4 2.197 4.484 -3.567 1.00 0.56 N ATOM 0 H ARG A 4 7.010 4.600 -1.142 1.00 0.50 H new ATOM 0 HA ARG A 4 5.708 3.126 1.131 1.00 0.44 H new ATOM 0 HB2 ARG A 4 5.330 5.598 1.141 1.00 0.47 H new ATOM 0 HB3 ARG A 4 4.745 5.522 -0.510 1.00 0.47 H new ATOM 0 HG2 ARG A 4 3.294 3.531 0.998 1.00 0.45 H new ATOM 0 HG3 ARG A 4 3.275 5.008 1.941 1.00 0.45 H new ATOM 0 HD2 ARG A 4 1.365 5.083 0.415 1.00 0.51 H new ATOM 0 HD3 ARG A 4 2.528 6.273 -0.135 1.00 0.51 H new ATOM 0 HE ARG A 4 2.873 3.584 -1.386 1.00 0.46 H new ATOM 0 HH11 ARG A 4 1.172 6.647 -1.485 1.00 0.66 H new ATOM 0 HH12 ARG A 4 0.977 6.602 -3.240 1.00 0.66 H new ATOM 0 HH21 ARG A 4 2.719 3.609 -3.607 1.00 0.56 H new ATOM 0 HH22 ARG A 4 1.842 4.906 -4.425 1.00 0.56 H new ATOM 65 N LEU A 5 4.321 1.729 -0.407 1.00 0.32 N ATOM 66 CA LEU A 5 3.597 0.829 -1.354 1.00 0.28 C ATOM 67 C LEU A 5 2.099 0.843 -1.045 1.00 0.26 C ATOM 68 O LEU A 5 1.675 0.937 0.095 1.00 0.31 O ATOM 69 CB LEU A 5 4.130 -0.601 -1.243 1.00 0.32 C ATOM 70 CG LEU A 5 4.068 -1.042 0.209 1.00 0.36 C ATOM 71 CD1 LEU A 5 3.896 -2.556 0.279 1.00 0.40 C ATOM 72 CD2 LEU A 5 5.362 -0.650 0.928 1.00 0.44 C ATOM 0 H LEU A 5 4.295 1.438 0.570 1.00 0.32 H new ATOM 0 HA LEU A 5 3.760 1.190 -2.369 1.00 0.28 H new ATOM 0 HB2 LEU A 5 3.539 -1.272 -1.866 1.00 0.32 H new ATOM 0 HB3 LEU A 5 5.156 -0.649 -1.607 1.00 0.32 H new ATOM 0 HG LEU A 5 3.221 -0.553 0.691 1.00 0.36 H new ATOM 0 HD11 LEU A 5 3.852 -2.869 1.322 1.00 0.40 H new ATOM 0 HD12 LEU A 5 2.972 -2.841 -0.225 1.00 0.40 H new ATOM 0 HD13 LEU A 5 4.741 -3.041 -0.210 1.00 0.40 H new ATOM 0 HD21 LEU A 5 5.311 -0.969 1.969 1.00 0.44 H new ATOM 0 HD22 LEU A 5 6.209 -1.133 0.441 1.00 0.44 H new ATOM 0 HD23 LEU A 5 5.488 0.432 0.886 1.00 0.44 H new ATOM 84 N CYS A 6 1.304 0.740 -2.067 1.00 0.25 N ATOM 85 CA CYS A 6 -0.177 0.730 -1.903 1.00 0.26 C ATOM 86 C CYS A 6 -0.757 -0.173 -2.987 1.00 0.20 C ATOM 87 O CYS A 6 -0.499 0.024 -4.161 1.00 0.21 O ATOM 88 CB CYS A 6 -0.725 2.154 -2.066 1.00 0.32 C ATOM 89 SG CYS A 6 -2.140 2.398 -0.965 1.00 0.39 S ATOM 0 H CYS A 6 1.623 0.660 -3.033 1.00 0.25 H new ATOM 0 HA CYS A 6 -0.451 0.364 -0.913 1.00 0.26 H new ATOM 0 HB2 CYS A 6 0.054 2.881 -1.838 1.00 0.32 H new ATOM 0 HB3 CYS A 6 -1.025 2.322 -3.100 1.00 0.32 H new ATOM 94 N TYR A 7 -1.507 -1.176 -2.615 1.00 0.20 N ATOM 95 CA TYR A 7 -2.059 -2.099 -3.647 1.00 0.21 C ATOM 96 C TYR A 7 -3.450 -2.583 -3.252 1.00 0.20 C ATOM 97 O TYR A 7 -3.816 -2.574 -2.092 1.00 0.25 O ATOM 98 CB TYR A 7 -1.126 -3.311 -3.818 1.00 0.27 C ATOM 99 CG TYR A 7 -0.555 -3.763 -2.490 1.00 0.29 C ATOM 100 CD1 TYR A 7 0.419 -2.995 -1.843 1.00 0.46 C ATOM 101 CD2 TYR A 7 -0.983 -4.966 -1.920 1.00 0.30 C ATOM 102 CE1 TYR A 7 0.957 -3.426 -0.628 1.00 0.57 C ATOM 103 CE2 TYR A 7 -0.439 -5.400 -0.707 1.00 0.36 C ATOM 104 CZ TYR A 7 0.530 -4.629 -0.059 1.00 0.48 C ATOM 105 OH TYR A 7 1.066 -5.058 1.139 1.00 0.61 O ATOM 0 H TYR A 7 -1.759 -1.394 -1.651 1.00 0.20 H new ATOM 0 HA TYR A 7 -2.131 -1.555 -4.589 1.00 0.21 H new ATOM 0 HB2 TYR A 7 -1.675 -4.133 -4.278 1.00 0.27 H new ATOM 0 HB3 TYR A 7 -0.313 -3.053 -4.496 1.00 0.27 H new ATOM 0 HD1 TYR A 7 0.755 -2.068 -2.283 1.00 0.46 H new ATOM 0 HD2 TYR A 7 -1.735 -5.561 -2.417 1.00 0.30 H new ATOM 0 HE1 TYR A 7 1.704 -2.828 -0.127 1.00 0.57 H new ATOM 0 HE2 TYR A 7 -0.768 -6.332 -0.271 1.00 0.36 H new ATOM 0 HH TYR A 7 0.658 -5.912 1.393 1.00 0.61 H new ATOM 115 N CYS A 8 -4.212 -3.018 -4.224 1.00 0.23 N ATOM 116 CA CYS A 8 -5.585 -3.535 -3.954 1.00 0.25 C ATOM 117 C CYS A 8 -5.740 -4.888 -4.645 1.00 0.30 C ATOM 118 O CYS A 8 -6.118 -4.967 -5.802 1.00 0.41 O ATOM 119 CB CYS A 8 -6.635 -2.553 -4.482 1.00 0.33 C ATOM 120 SG CYS A 8 -7.092 -1.397 -3.165 1.00 0.35 S ATOM 0 H CYS A 8 -3.936 -3.036 -5.206 1.00 0.23 H new ATOM 0 HA CYS A 8 -5.731 -3.647 -2.880 1.00 0.25 H new ATOM 0 HB2 CYS A 8 -6.240 -2.008 -5.339 1.00 0.33 H new ATOM 0 HB3 CYS A 8 -7.515 -3.095 -4.827 1.00 0.33 H new ATOM 125 N ARG A 9 -5.449 -5.958 -3.944 1.00 0.27 N ATOM 126 CA ARG A 9 -5.578 -7.309 -4.557 1.00 0.36 C ATOM 127 C ARG A 9 -7.013 -7.816 -4.342 1.00 0.36 C ATOM 128 O ARG A 9 -7.829 -7.146 -3.733 1.00 0.34 O ATOM 129 CB ARG A 9 -4.567 -8.256 -3.897 1.00 0.40 C ATOM 130 CG ARG A 9 -3.264 -8.263 -4.706 1.00 0.50 C ATOM 131 CD ARG A 9 -2.100 -7.810 -3.822 1.00 0.52 C ATOM 132 NE ARG A 9 -1.725 -8.917 -2.886 1.00 0.57 N ATOM 133 CZ ARG A 9 -0.582 -8.907 -2.248 1.00 0.69 C ATOM 134 NH1 ARG A 9 0.282 -7.951 -2.434 1.00 0.75 N ATOM 135 NH2 ARG A 9 -0.306 -9.865 -1.418 1.00 0.83 N ATOM 0 H ARG A 9 -5.129 -5.950 -2.976 1.00 0.27 H new ATOM 0 HA ARG A 9 -5.373 -7.266 -5.627 1.00 0.36 H new ATOM 0 HB2 ARG A 9 -4.370 -7.937 -2.873 1.00 0.40 H new ATOM 0 HB3 ARG A 9 -4.979 -9.264 -3.843 1.00 0.40 H new ATOM 0 HG2 ARG A 9 -3.071 -9.264 -5.092 1.00 0.50 H new ATOM 0 HG3 ARG A 9 -3.357 -7.601 -5.567 1.00 0.50 H new ATOM 0 HD2 ARG A 9 -1.245 -7.536 -4.440 1.00 0.52 H new ATOM 0 HD3 ARG A 9 -2.382 -6.922 -3.257 1.00 0.52 H new ATOM 0 HE ARG A 9 -2.372 -9.693 -2.743 1.00 0.57 H new ATOM 0 HH11 ARG A 9 0.073 -7.194 -3.085 1.00 0.75 H new ATOM 0 HH12 ARG A 9 1.168 -7.959 -1.929 1.00 0.75 H new ATOM 0 HH21 ARG A 9 -0.977 -10.618 -1.267 1.00 0.83 H new ATOM 0 HH22 ARG A 9 0.582 -9.865 -0.917 1.00 0.83 H new ATOM 149 N ARG A 10 -7.321 -8.995 -4.835 1.00 0.44 N ATOM 150 CA ARG A 10 -8.704 -9.569 -4.675 1.00 0.47 C ATOM 151 C ARG A 10 -9.191 -9.390 -3.232 1.00 0.40 C ATOM 152 O ARG A 10 -10.373 -9.230 -2.974 1.00 0.44 O ATOM 153 CB ARG A 10 -8.680 -11.061 -5.026 1.00 0.56 C ATOM 154 CG ARG A 10 -9.878 -11.401 -5.920 1.00 0.68 C ATOM 155 CD ARG A 10 -11.106 -11.682 -5.049 1.00 0.67 C ATOM 156 NE ARG A 10 -11.780 -10.385 -4.717 1.00 0.67 N ATOM 157 CZ ARG A 10 -12.729 -9.897 -5.474 1.00 0.85 C ATOM 158 NH1 ARG A 10 -13.046 -10.466 -6.600 1.00 1.01 N ATOM 159 NH2 ARG A 10 -13.362 -8.831 -5.096 1.00 0.94 N ATOM 0 H ARG A 10 -6.670 -9.591 -5.346 1.00 0.44 H new ATOM 0 HA ARG A 10 -9.385 -9.044 -5.344 1.00 0.47 H new ATOM 0 HB2 ARG A 10 -7.750 -11.309 -5.538 1.00 0.56 H new ATOM 0 HB3 ARG A 10 -8.712 -11.659 -4.115 1.00 0.56 H new ATOM 0 HG2 ARG A 10 -10.083 -10.574 -6.600 1.00 0.68 H new ATOM 0 HG3 ARG A 10 -9.650 -12.271 -6.536 1.00 0.68 H new ATOM 0 HD2 ARG A 10 -11.797 -12.341 -5.575 1.00 0.67 H new ATOM 0 HD3 ARG A 10 -10.809 -12.196 -4.135 1.00 0.67 H new ATOM 0 HE ARG A 10 -11.493 -9.872 -3.883 1.00 0.67 H new ATOM 0 HH11 ARG A 10 -12.552 -11.305 -6.904 1.00 1.01 H new ATOM 0 HH12 ARG A 10 -13.788 -10.073 -7.179 1.00 1.01 H new ATOM 0 HH21 ARG A 10 -13.119 -8.379 -4.214 1.00 0.94 H new ATOM 0 HH22 ARG A 10 -14.103 -8.444 -5.680 1.00 0.94 H new ATOM 173 N ARG A 11 -8.275 -9.402 -2.310 1.00 0.35 N ATOM 174 CA ARG A 11 -8.613 -9.218 -0.872 1.00 0.35 C ATOM 175 C ARG A 11 -7.473 -8.455 -0.209 1.00 0.30 C ATOM 176 O ARG A 11 -7.112 -8.725 0.930 1.00 0.36 O ATOM 177 CB ARG A 11 -8.799 -10.595 -0.213 1.00 0.44 C ATOM 178 CG ARG A 11 -10.109 -10.624 0.589 1.00 0.53 C ATOM 179 CD ARG A 11 -10.002 -9.706 1.815 1.00 0.60 C ATOM 180 NE ARG A 11 -8.690 -9.935 2.505 1.00 0.64 N ATOM 181 CZ ARG A 11 -8.562 -10.828 3.452 1.00 0.78 C ATOM 182 NH1 ARG A 11 -9.540 -11.630 3.754 1.00 0.86 N ATOM 183 NH2 ARG A 11 -7.443 -10.910 4.103 1.00 0.92 N ATOM 0 H ARG A 11 -7.281 -9.535 -2.496 1.00 0.35 H new ATOM 0 HA ARG A 11 -9.540 -8.656 -0.761 1.00 0.35 H new ATOM 0 HB2 ARG A 11 -8.814 -11.373 -0.976 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -7.956 -10.809 0.444 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.938 -10.304 -0.043 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -10.326 -11.644 0.907 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.086 -8.663 1.509 1.00 0.60 H new ATOM 0 HD3 ARG A 11 -10.825 -9.904 2.502 1.00 0.60 H new ATOM 0 HE ARG A 11 -7.879 -9.381 2.229 1.00 0.64 H new ATOM 0 HH11 ARG A 11 -10.424 -11.569 3.249 1.00 0.86 H new ATOM 0 HH12 ARG A 11 -9.423 -12.321 4.495 1.00 0.86 H new ATOM 0 HH21 ARG A 11 -6.673 -10.281 3.875 1.00 0.92 H new ATOM 0 HH22 ARG A 11 -7.333 -11.603 4.843 1.00 0.92 H new ATOM 197 N PHE A 12 -6.879 -7.506 -0.909 1.00 0.24 N ATOM 198 CA PHE A 12 -5.755 -6.773 -0.279 1.00 0.23 C ATOM 199 C PHE A 12 -5.638 -5.313 -0.721 1.00 0.15 C ATOM 200 O PHE A 12 -4.917 -4.997 -1.645 1.00 0.19 O ATOM 201 CB PHE A 12 -4.449 -7.496 -0.595 1.00 0.33 C ATOM 202 CG PHE A 12 -3.663 -7.615 0.674 1.00 0.42 C ATOM 203 CD1 PHE A 12 -3.761 -6.617 1.647 1.00 0.42 C ATOM 204 CD2 PHE A 12 -2.861 -8.727 0.889 1.00 0.59 C ATOM 205 CE1 PHE A 12 -3.054 -6.730 2.833 1.00 0.54 C ATOM 206 CE2 PHE A 12 -2.150 -8.849 2.078 1.00 0.70 C ATOM 207 CZ PHE A 12 -2.244 -7.850 3.059 1.00 0.66 C ATOM 0 H PHE A 12 -7.123 -7.224 -1.858 1.00 0.24 H new ATOM 0 HA PHE A 12 -5.958 -6.757 0.792 1.00 0.23 H new ATOM 0 HB2 PHE A 12 -4.652 -8.483 -1.011 1.00 0.33 H new ATOM 0 HB3 PHE A 12 -3.881 -6.945 -1.344 1.00 0.33 H new ATOM 0 HD1 PHE A 12 -4.389 -5.756 1.474 1.00 0.42 H new ATOM 0 HD2 PHE A 12 -2.789 -9.496 0.134 1.00 0.59 H new ATOM 0 HE1 PHE A 12 -3.127 -5.956 3.582 1.00 0.54 H new ATOM 0 HE2 PHE A 12 -1.525 -9.713 2.247 1.00 0.70 H new ATOM 0 HZ PHE A 12 -1.694 -7.944 3.984 1.00 0.66 H new ATOM 217 N CYS A 13 -6.270 -4.424 -0.002 1.00 0.16 N ATOM 218 CA CYS A 13 -6.134 -2.961 -0.288 1.00 0.20 C ATOM 219 C CYS A 13 -5.270 -2.420 0.839 1.00 0.24 C ATOM 220 O CYS A 13 -5.698 -2.357 1.978 1.00 0.32 O ATOM 221 CB CYS A 13 -7.506 -2.278 -0.299 1.00 0.30 C ATOM 222 SG CYS A 13 -8.265 -2.485 -1.930 1.00 0.34 S ATOM 0 H CYS A 13 -6.883 -4.650 0.782 1.00 0.16 H new ATOM 0 HA CYS A 13 -5.692 -2.775 -1.267 1.00 0.20 H new ATOM 0 HB2 CYS A 13 -8.146 -2.710 0.470 1.00 0.30 H new ATOM 0 HB3 CYS A 13 -7.399 -1.218 -0.067 1.00 0.30 H new ATOM 227 N VAL A 14 -4.031 -2.116 0.558 1.00 0.26 N ATOM 228 CA VAL A 14 -3.122 -1.682 1.655 1.00 0.35 C ATOM 229 C VAL A 14 -2.232 -0.526 1.225 1.00 0.36 C ATOM 230 O VAL A 14 -1.943 -0.345 0.060 1.00 0.40 O ATOM 231 CB VAL A 14 -2.235 -2.875 2.058 1.00 0.38 C ATOM 232 CG1 VAL A 14 -2.671 -3.390 3.424 1.00 0.47 C ATOM 233 CG2 VAL A 14 -2.364 -4.002 1.030 1.00 0.33 C ATOM 0 H VAL A 14 -3.614 -2.149 -0.372 1.00 0.26 H new ATOM 0 HA VAL A 14 -3.731 -1.344 2.493 1.00 0.35 H new ATOM 0 HB VAL A 14 -1.197 -2.546 2.098 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -2.045 -4.234 3.711 1.00 0.47 H new ATOM 0 HG12 VAL A 14 -2.569 -2.595 4.162 1.00 0.47 H new ATOM 0 HG13 VAL A 14 -3.712 -3.710 3.377 1.00 0.47 H new ATOM 0 HG21 VAL A 14 -1.732 -4.839 1.327 1.00 0.33 H new ATOM 0 HG22 VAL A 14 -3.402 -4.331 0.979 1.00 0.33 H new ATOM 0 HG23 VAL A 14 -2.050 -3.639 0.051 1.00 0.33 H new ATOM 243 N CYS A 15 -1.781 0.231 2.190 1.00 0.39 N ATOM 244 CA CYS A 15 -0.873 1.386 1.928 1.00 0.41 C ATOM 245 C CYS A 15 0.211 1.367 3.009 1.00 0.47 C ATOM 246 O CYS A 15 -0.080 1.524 4.181 1.00 0.58 O ATOM 247 CB CYS A 15 -1.669 2.689 2.006 1.00 0.46 C ATOM 248 SG CYS A 15 -1.437 3.627 0.476 1.00 0.44 S ATOM 0 H CYS A 15 -2.010 0.093 3.174 1.00 0.39 H new ATOM 0 HA CYS A 15 -0.425 1.316 0.937 1.00 0.41 H new ATOM 0 HB2 CYS A 15 -2.727 2.473 2.157 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -1.339 3.279 2.861 1.00 0.46 H new ATOM 253 N VAL A 16 1.444 1.136 2.638 1.00 0.42 N ATOM 254 CA VAL A 16 2.528 1.061 3.669 1.00 0.50 C ATOM 255 C VAL A 16 3.744 1.894 3.246 1.00 0.39 C ATOM 256 O VAL A 16 4.221 1.797 2.130 1.00 0.37 O ATOM 257 CB VAL A 16 2.955 -0.409 3.874 1.00 0.58 C ATOM 258 CG1 VAL A 16 2.708 -0.810 5.326 1.00 0.82 C ATOM 259 CG2 VAL A 16 2.143 -1.346 2.967 1.00 0.48 C ATOM 0 H VAL A 16 1.748 0.997 1.674 1.00 0.42 H new ATOM 0 HA VAL A 16 2.139 1.464 4.604 1.00 0.50 H new ATOM 0 HB VAL A 16 4.013 -0.496 3.625 1.00 0.58 H new ATOM 0 HG11 VAL A 16 3.009 -1.847 5.473 1.00 0.82 H new ATOM 0 HG12 VAL A 16 3.290 -0.166 5.985 1.00 0.82 H new ATOM 0 HG13 VAL A 16 1.648 -0.703 5.558 1.00 0.82 H new ATOM 0 HG21 VAL A 16 2.462 -2.376 3.129 1.00 0.48 H new ATOM 0 HG22 VAL A 16 1.083 -1.253 3.203 1.00 0.48 H new ATOM 0 HG23 VAL A 16 2.307 -1.075 1.924 1.00 0.48 H new ATOM 269 N GLY A 17 4.253 2.705 4.145 1.00 0.36 N ATOM 270 CA GLY A 17 5.448 3.550 3.827 1.00 0.27 C ATOM 271 C GLY A 17 6.704 2.896 4.409 1.00 0.24 C ATOM 272 O GLY A 17 7.326 3.425 5.317 1.00 0.33 O ATOM 0 H GLY A 17 3.889 2.818 5.091 1.00 0.36 H new ATOM 0 HA2 GLY A 17 5.550 3.663 2.748 1.00 0.27 H new ATOM 0 HA3 GLY A 17 5.320 4.550 4.241 1.00 0.27 H new ATOM 276 N ARG A 18 7.077 1.745 3.898 1.00 0.42 N ATOM 277 CA ARG A 18 8.290 1.031 4.413 1.00 0.59 C ATOM 278 C ARG A 18 9.525 1.945 4.340 1.00 0.48 C ATOM 279 O ARG A 18 10.334 1.970 5.251 1.00 0.62 O ATOM 280 CB ARG A 18 8.535 -0.234 3.580 1.00 0.85 C ATOM 281 CG ARG A 18 8.534 -1.463 4.501 1.00 1.15 C ATOM 282 CD ARG A 18 9.972 -1.934 4.747 1.00 1.30 C ATOM 283 NE ARG A 18 10.760 -0.825 5.374 1.00 1.16 N ATOM 284 CZ ARG A 18 12.010 -0.986 5.715 1.00 1.39 C ATOM 285 NH1 ARG A 18 12.588 -2.147 5.620 1.00 1.68 N ATOM 286 NH2 ARG A 18 12.683 0.033 6.147 1.00 1.42 N ATOM 0 H ARG A 18 6.589 1.267 3.141 1.00 0.42 H new ATOM 0 HA ARG A 18 8.119 0.757 5.454 1.00 0.59 H new ATOM 0 HB2 ARG A 18 7.762 -0.336 2.819 1.00 0.85 H new ATOM 0 HB3 ARG A 18 9.489 -0.159 3.057 1.00 0.85 H new ATOM 0 HG2 ARG A 18 8.056 -1.217 5.449 1.00 1.15 H new ATOM 0 HG3 ARG A 18 7.952 -2.266 4.049 1.00 1.15 H new ATOM 0 HD2 ARG A 18 9.973 -2.808 5.398 1.00 1.30 H new ATOM 0 HD3 ARG A 18 10.433 -2.236 3.807 1.00 1.30 H new ATOM 0 HE ARG A 18 10.310 0.076 5.538 1.00 1.16 H new ATOM 0 HH11 ARG A 18 12.064 -2.951 5.274 1.00 1.68 H new ATOM 0 HH12 ARG A 18 13.566 -2.254 5.891 1.00 1.68 H new ATOM 0 HH21 ARG A 18 12.236 0.947 6.217 1.00 1.42 H new ATOM 0 HH22 ARG A 18 13.660 -0.079 6.417 1.00 1.42 H new HETATM 300 N NH2 A 19 9.715 2.700 3.298 1.00 0.39 N TER 303 NH2 A 19