USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 100:sc= -0.71 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 8.420 11.773 4.626 1.00 0.77 N ATOM 2 CA ARG A 1 9.140 10.472 4.473 1.00 0.60 C ATOM 3 C ARG A 1 8.828 9.868 3.095 1.00 0.53 C ATOM 4 O ARG A 1 7.706 9.928 2.627 1.00 0.58 O ATOM 5 CB ARG A 1 8.685 9.504 5.573 1.00 0.64 C ATOM 6 CG ARG A 1 9.911 8.886 6.257 1.00 0.69 C ATOM 7 CD ARG A 1 9.689 7.383 6.442 1.00 0.69 C ATOM 8 NE ARG A 1 9.834 6.694 5.121 1.00 0.51 N ATOM 9 CZ ARG A 1 9.352 5.496 4.924 1.00 0.37 C ATOM 10 NH1 ARG A 1 8.830 4.813 5.898 1.00 0.43 N ATOM 11 NH2 ARG A 1 9.391 4.985 3.739 1.00 0.31 N ATOM 0 H1 ARG A 1 8.633 12.180 5.559 1.00 0.77 H new ATOM 0 H2 ARG A 1 8.730 12.431 3.883 1.00 0.77 H new ATOM 0 H3 ARG A 1 7.396 11.615 4.543 1.00 0.77 H new ATOM 0 HA ARG A 1 10.214 10.640 4.558 1.00 0.60 H new ATOM 0 HB2 ARG A 1 8.075 10.032 6.306 1.00 0.64 H new ATOM 0 HB3 ARG A 1 8.061 8.719 5.145 1.00 0.64 H new ATOM 0 HG2 ARG A 1 10.803 9.061 5.656 1.00 0.69 H new ATOM 0 HG3 ARG A 1 10.080 9.361 7.223 1.00 0.69 H new ATOM 0 HD2 ARG A 1 10.410 6.983 7.155 1.00 0.69 H new ATOM 0 HD3 ARG A 1 8.697 7.198 6.854 1.00 0.69 H new ATOM 0 HE ARG A 1 10.319 7.169 4.360 1.00 0.51 H new ATOM 0 HH11 ARG A 1 8.791 5.211 6.836 1.00 0.43 H new ATOM 0 HH12 ARG A 1 8.459 3.879 5.724 1.00 0.43 H new ATOM 0 HH21 ARG A 1 9.795 5.516 2.968 1.00 0.31 H new ATOM 0 HH22 ARG A 1 9.017 4.050 3.574 1.00 0.31 H new ATOM 27 N GLY A 2 9.813 9.291 2.445 1.00 0.48 N ATOM 28 CA GLY A 2 9.583 8.682 1.094 1.00 0.48 C ATOM 29 C GLY A 2 9.701 7.154 1.172 1.00 0.39 C ATOM 30 O GLY A 2 10.236 6.608 2.125 1.00 0.37 O ATOM 0 H GLY A 2 10.769 9.216 2.793 1.00 0.48 H new ATOM 0 HA2 GLY A 2 8.595 8.959 0.726 1.00 0.48 H new ATOM 0 HA3 GLY A 2 10.310 9.074 0.382 1.00 0.48 H new ATOM 34 N GLY A 3 9.203 6.461 0.175 1.00 0.41 N ATOM 35 CA GLY A 3 9.278 4.962 0.172 1.00 0.40 C ATOM 36 C GLY A 3 7.965 4.373 0.700 1.00 0.32 C ATOM 37 O GLY A 3 7.893 3.911 1.825 1.00 0.40 O ATOM 0 H GLY A 3 8.746 6.869 -0.640 1.00 0.41 H new ATOM 0 HA2 GLY A 3 9.468 4.601 -0.839 1.00 0.40 H new ATOM 0 HA3 GLY A 3 10.111 4.630 0.792 1.00 0.40 H new ATOM 41 N ARG A 4 6.932 4.384 -0.108 1.00 0.24 N ATOM 42 CA ARG A 4 5.611 3.825 0.332 1.00 0.19 C ATOM 43 C ARG A 4 4.845 3.252 -0.872 1.00 0.17 C ATOM 44 O ARG A 4 5.255 3.402 -2.011 1.00 0.23 O ATOM 45 CB ARG A 4 4.767 4.930 0.995 1.00 0.23 C ATOM 46 CG ARG A 4 4.940 6.272 0.261 1.00 0.27 C ATOM 47 CD ARG A 4 4.477 6.152 -1.198 1.00 0.24 C ATOM 48 NE ARG A 4 3.061 5.659 -1.247 1.00 0.25 N ATOM 49 CZ ARG A 4 2.055 6.492 -1.344 1.00 0.31 C ATOM 50 NH1 ARG A 4 2.238 7.779 -1.281 1.00 0.37 N ATOM 51 NH2 ARG A 4 0.857 6.028 -1.515 1.00 0.40 N ATOM 0 H ARG A 4 6.946 4.757 -1.057 1.00 0.24 H new ATOM 0 HA ARG A 4 5.795 3.027 1.051 1.00 0.19 H new ATOM 0 HB2 ARG A 4 3.716 4.642 0.990 1.00 0.23 H new ATOM 0 HB3 ARG A 4 5.062 5.041 2.038 1.00 0.23 H new ATOM 0 HG2 ARG A 4 4.365 7.047 0.768 1.00 0.27 H new ATOM 0 HG3 ARG A 4 5.986 6.578 0.293 1.00 0.27 H new ATOM 0 HD2 ARG A 4 4.551 7.120 -1.693 1.00 0.24 H new ATOM 0 HD3 ARG A 4 5.129 5.467 -1.740 1.00 0.24 H new ATOM 0 HE ARG A 4 2.878 4.656 -1.204 1.00 0.25 H new ATOM 0 HH11 ARG A 4 3.178 8.155 -1.154 1.00 0.37 H new ATOM 0 HH12 ARG A 4 1.442 8.412 -1.359 1.00 0.37 H new ATOM 0 HH21 ARG A 4 0.703 5.021 -1.573 1.00 0.40 H new ATOM 0 HH22 ARG A 4 0.068 6.670 -1.592 1.00 0.40 H new ATOM 65 N LEU A 5 3.730 2.599 -0.624 1.00 0.16 N ATOM 66 CA LEU A 5 2.917 2.013 -1.746 1.00 0.21 C ATOM 67 C LEU A 5 1.646 1.360 -1.202 1.00 0.18 C ATOM 68 O LEU A 5 1.607 0.879 -0.083 1.00 0.19 O ATOM 69 CB LEU A 5 3.735 0.951 -2.479 1.00 0.29 C ATOM 70 CG LEU A 5 4.250 -0.046 -1.458 1.00 0.32 C ATOM 71 CD1 LEU A 5 4.260 -1.446 -2.068 1.00 0.45 C ATOM 72 CD2 LEU A 5 5.671 0.332 -1.032 1.00 0.37 C ATOM 0 H LEU A 5 3.347 2.446 0.309 1.00 0.16 H new ATOM 0 HA LEU A 5 2.648 2.818 -2.430 1.00 0.21 H new ATOM 0 HB2 LEU A 5 3.120 0.447 -3.225 1.00 0.29 H new ATOM 0 HB3 LEU A 5 4.567 1.413 -3.011 1.00 0.29 H new ATOM 0 HG LEU A 5 3.596 -0.032 -0.586 1.00 0.32 H new ATOM 0 HD11 LEU A 5 4.630 -2.161 -1.333 1.00 0.45 H new ATOM 0 HD12 LEU A 5 3.248 -1.721 -2.364 1.00 0.45 H new ATOM 0 HD13 LEU A 5 4.909 -1.457 -2.943 1.00 0.45 H new ATOM 0 HD21 LEU A 5 6.035 -0.388 -0.299 1.00 0.37 H new ATOM 0 HD22 LEU A 5 6.326 0.325 -1.903 1.00 0.37 H new ATOM 0 HD23 LEU A 5 5.665 1.328 -0.590 1.00 0.37 H new ATOM 84 N CYS A 6 0.615 1.316 -2.006 1.00 0.22 N ATOM 85 CA CYS A 6 -0.661 0.668 -1.575 1.00 0.21 C ATOM 86 C CYS A 6 -1.077 -0.348 -2.639 1.00 0.23 C ATOM 87 O CYS A 6 -1.131 -0.047 -3.817 1.00 0.28 O ATOM 88 CB CYS A 6 -1.779 1.707 -1.386 1.00 0.24 C ATOM 89 SG CYS A 6 -1.089 3.384 -1.315 1.00 0.28 S ATOM 0 H CYS A 6 0.602 1.704 -2.949 1.00 0.22 H new ATOM 0 HA CYS A 6 -0.499 0.174 -0.617 1.00 0.21 H new ATOM 0 HB2 CYS A 6 -2.491 1.636 -2.208 1.00 0.24 H new ATOM 0 HB3 CYS A 6 -2.328 1.495 -0.469 1.00 0.24 H new ATOM 94 N TYR A 7 -1.333 -1.555 -2.225 1.00 0.23 N ATOM 95 CA TYR A 7 -1.710 -2.636 -3.195 1.00 0.26 C ATOM 96 C TYR A 7 -3.075 -3.232 -2.848 1.00 0.21 C ATOM 97 O TYR A 7 -3.409 -3.428 -1.694 1.00 0.18 O ATOM 98 CB TYR A 7 -0.663 -3.761 -3.140 1.00 0.30 C ATOM 99 CG TYR A 7 0.066 -3.699 -1.823 1.00 0.27 C ATOM 100 CD1 TYR A 7 -0.442 -4.379 -0.716 1.00 0.31 C ATOM 101 CD2 TYR A 7 1.225 -2.930 -1.706 1.00 0.34 C ATOM 102 CE1 TYR A 7 0.213 -4.292 0.512 1.00 0.34 C ATOM 103 CE2 TYR A 7 1.885 -2.846 -0.479 1.00 0.35 C ATOM 104 CZ TYR A 7 1.377 -3.528 0.633 1.00 0.32 C ATOM 105 OH TYR A 7 2.020 -3.449 1.849 1.00 0.37 O ATOM 0 H TYR A 7 -1.299 -1.849 -1.249 1.00 0.23 H new ATOM 0 HA TYR A 7 -1.753 -2.197 -4.192 1.00 0.26 H new ATOM 0 HB2 TYR A 7 -1.148 -4.730 -3.255 1.00 0.30 H new ATOM 0 HB3 TYR A 7 0.042 -3.657 -3.964 1.00 0.30 H new ATOM 0 HD1 TYR A 7 -1.340 -4.971 -0.810 1.00 0.31 H new ATOM 0 HD2 TYR A 7 1.611 -2.400 -2.564 1.00 0.34 H new ATOM 0 HE1 TYR A 7 -0.180 -4.816 1.371 1.00 0.34 H new ATOM 0 HE2 TYR A 7 2.785 -2.256 -0.388 1.00 0.35 H new ATOM 0 HH TYR A 7 2.784 -4.063 1.856 1.00 0.37 H new ATOM 115 N CYS A 8 -3.838 -3.565 -3.858 1.00 0.23 N ATOM 116 CA CYS A 8 -5.175 -4.202 -3.637 1.00 0.20 C ATOM 117 C CYS A 8 -4.965 -5.709 -3.586 1.00 0.19 C ATOM 118 O CYS A 8 -4.852 -6.372 -4.601 1.00 0.26 O ATOM 119 CB CYS A 8 -6.136 -3.818 -4.766 1.00 0.27 C ATOM 120 SG CYS A 8 -7.256 -2.523 -4.166 1.00 0.34 S ATOM 0 H CYS A 8 -3.590 -3.422 -4.837 1.00 0.23 H new ATOM 0 HA CYS A 8 -5.618 -3.858 -2.702 1.00 0.20 H new ATOM 0 HB2 CYS A 8 -5.578 -3.463 -5.632 1.00 0.27 H new ATOM 0 HB3 CYS A 8 -6.705 -4.689 -5.089 1.00 0.27 H new ATOM 125 N ARG A 9 -4.876 -6.245 -2.396 1.00 0.17 N ATOM 126 CA ARG A 9 -4.628 -7.703 -2.244 1.00 0.21 C ATOM 127 C ARG A 9 -5.947 -8.474 -2.195 1.00 0.18 C ATOM 128 O ARG A 9 -6.643 -8.483 -1.195 1.00 0.18 O ATOM 129 CB ARG A 9 -3.821 -7.950 -0.963 1.00 0.27 C ATOM 130 CG ARG A 9 -2.398 -8.378 -1.333 1.00 0.48 C ATOM 131 CD ARG A 9 -1.442 -8.033 -0.189 1.00 0.37 C ATOM 132 NE ARG A 9 -0.034 -8.049 -0.700 1.00 0.38 N ATOM 133 CZ ARG A 9 0.956 -7.591 0.023 1.00 0.40 C ATOM 134 NH1 ARG A 9 0.764 -7.199 1.247 1.00 0.47 N ATOM 135 NH2 ARG A 9 2.149 -7.535 -0.486 1.00 0.53 N ATOM 0 H ARG A 9 -4.965 -5.729 -1.521 1.00 0.17 H new ATOM 0 HA ARG A 9 -4.061 -8.058 -3.105 1.00 0.21 H new ATOM 0 HB2 ARG A 9 -3.794 -7.045 -0.357 1.00 0.27 H new ATOM 0 HB3 ARG A 9 -4.300 -8.722 -0.361 1.00 0.27 H new ATOM 0 HG2 ARG A 9 -2.370 -9.449 -1.532 1.00 0.48 H new ATOM 0 HG3 ARG A 9 -2.083 -7.875 -2.247 1.00 0.48 H new ATOM 0 HD2 ARG A 9 -1.682 -7.051 0.218 1.00 0.37 H new ATOM 0 HD3 ARG A 9 -1.555 -8.751 0.624 1.00 0.37 H new ATOM 0 HE ARG A 9 0.157 -8.424 -1.629 1.00 0.38 H new ATOM 0 HH11 ARG A 9 -0.169 -7.246 1.657 1.00 0.47 H new ATOM 0 HH12 ARG A 9 1.546 -6.844 1.798 1.00 0.47 H new ATOM 0 HH21 ARG A 9 2.310 -7.847 -1.444 1.00 0.53 H new ATOM 0 HH22 ARG A 9 2.925 -7.179 0.072 1.00 0.53 H new ATOM 149 N ARG A 10 -6.269 -9.127 -3.286 1.00 0.20 N ATOM 150 CA ARG A 10 -7.511 -9.961 -3.403 1.00 0.21 C ATOM 151 C ARG A 10 -8.783 -9.148 -3.170 1.00 0.17 C ATOM 152 O ARG A 10 -9.695 -9.171 -3.978 1.00 0.23 O ATOM 153 CB ARG A 10 -7.441 -11.117 -2.397 1.00 0.27 C ATOM 154 CG ARG A 10 -8.706 -11.978 -2.502 1.00 0.37 C ATOM 155 CD ARG A 10 -8.802 -12.604 -3.898 1.00 0.46 C ATOM 156 NE ARG A 10 -9.637 -11.728 -4.781 1.00 0.47 N ATOM 157 CZ ARG A 10 -9.946 -12.091 -5.997 1.00 0.72 C ATOM 158 NH1 ARG A 10 -9.620 -13.267 -6.444 1.00 0.94 N ATOM 159 NH2 ARG A 10 -10.583 -11.265 -6.767 1.00 0.82 N ATOM 0 H ARG A 10 -5.700 -9.116 -4.133 1.00 0.20 H new ATOM 0 HA ARG A 10 -7.558 -10.345 -4.422 1.00 0.21 H new ATOM 0 HB2 ARG A 10 -6.559 -11.727 -2.591 1.00 0.27 H new ATOM 0 HB3 ARG A 10 -7.341 -10.724 -1.385 1.00 0.27 H new ATOM 0 HG2 ARG A 10 -8.686 -12.761 -1.744 1.00 0.37 H new ATOM 0 HG3 ARG A 10 -9.588 -11.368 -2.307 1.00 0.37 H new ATOM 0 HD2 ARG A 10 -7.806 -12.724 -4.324 1.00 0.46 H new ATOM 0 HD3 ARG A 10 -9.243 -13.599 -3.833 1.00 0.46 H new ATOM 0 HE ARG A 10 -9.970 -10.832 -4.426 1.00 0.47 H new ATOM 0 HH11 ARG A 10 -9.117 -13.919 -5.843 1.00 0.94 H new ATOM 0 HH12 ARG A 10 -9.868 -13.537 -7.396 1.00 0.94 H new ATOM 0 HH21 ARG A 10 -10.839 -10.340 -6.422 1.00 0.82 H new ATOM 0 HH22 ARG A 10 -10.828 -11.540 -7.718 1.00 0.82 H new ATOM 173 N ARG A 11 -8.860 -8.475 -2.069 1.00 0.15 N ATOM 174 CA ARG A 11 -10.079 -7.687 -1.749 1.00 0.20 C ATOM 175 C ARG A 11 -9.735 -6.413 -0.962 1.00 0.20 C ATOM 176 O ARG A 11 -10.628 -5.764 -0.445 1.00 0.29 O ATOM 177 CB ARG A 11 -11.020 -8.562 -0.912 1.00 0.29 C ATOM 178 CG ARG A 11 -10.296 -9.066 0.344 1.00 0.31 C ATOM 179 CD ARG A 11 -10.798 -8.300 1.568 1.00 0.51 C ATOM 180 NE ARG A 11 -9.735 -8.295 2.622 1.00 0.78 N ATOM 181 CZ ARG A 11 -9.944 -7.749 3.790 1.00 1.11 C ATOM 182 NH1 ARG A 11 -11.081 -7.183 4.065 1.00 1.17 N ATOM 183 NH2 ARG A 11 -9.007 -7.774 4.687 1.00 1.46 N ATOM 0 H ARG A 11 -8.124 -8.433 -1.364 1.00 0.15 H new ATOM 0 HA ARG A 11 -10.556 -7.386 -2.682 1.00 0.20 H new ATOM 0 HB2 ARG A 11 -11.903 -7.990 -0.627 1.00 0.29 H new ATOM 0 HB3 ARG A 11 -11.366 -9.408 -1.506 1.00 0.29 H new ATOM 0 HG2 ARG A 11 -10.472 -10.134 0.473 1.00 0.31 H new ATOM 0 HG3 ARG A 11 -9.220 -8.931 0.234 1.00 0.31 H new ATOM 0 HD2 ARG A 11 -11.055 -7.278 1.291 1.00 0.51 H new ATOM 0 HD3 ARG A 11 -11.706 -8.764 1.954 1.00 0.51 H new ATOM 0 HE ARG A 11 -8.832 -8.726 2.425 1.00 0.78 H new ATOM 0 HH11 ARG A 11 -11.823 -7.162 3.365 1.00 1.17 H new ATOM 0 HH12 ARG A 11 -11.232 -6.760 4.981 1.00 1.17 H new ATOM 0 HH21 ARG A 11 -8.113 -8.218 4.478 1.00 1.46 H new ATOM 0 HH22 ARG A 11 -9.164 -7.349 5.601 1.00 1.46 H new ATOM 197 N PHE A 12 -8.477 -6.022 -0.851 1.00 0.16 N ATOM 198 CA PHE A 12 -8.206 -4.768 -0.073 1.00 0.20 C ATOM 199 C PHE A 12 -6.936 -4.054 -0.531 1.00 0.16 C ATOM 200 O PHE A 12 -5.878 -4.640 -0.678 1.00 0.15 O ATOM 201 CB PHE A 12 -8.122 -5.072 1.438 1.00 0.28 C ATOM 202 CG PHE A 12 -6.918 -5.930 1.771 1.00 0.27 C ATOM 203 CD1 PHE A 12 -6.841 -7.238 1.290 1.00 0.30 C ATOM 204 CD2 PHE A 12 -5.893 -5.427 2.584 1.00 0.32 C ATOM 205 CE1 PHE A 12 -5.748 -8.045 1.609 1.00 0.34 C ATOM 206 CE2 PHE A 12 -4.799 -6.240 2.909 1.00 0.36 C ATOM 207 CZ PHE A 12 -4.725 -7.548 2.420 1.00 0.36 C ATOM 0 H PHE A 12 -7.664 -6.494 -1.247 1.00 0.16 H new ATOM 0 HA PHE A 12 -9.044 -4.097 -0.264 1.00 0.20 H new ATOM 0 HB2 PHE A 12 -8.067 -4.137 1.995 1.00 0.28 H new ATOM 0 HB3 PHE A 12 -9.031 -5.581 1.758 1.00 0.28 H new ATOM 0 HD1 PHE A 12 -7.632 -7.628 0.667 1.00 0.30 H new ATOM 0 HD2 PHE A 12 -5.946 -4.416 2.959 1.00 0.32 H new ATOM 0 HE1 PHE A 12 -5.693 -9.054 1.229 1.00 0.34 H new ATOM 0 HE2 PHE A 12 -4.011 -5.855 3.539 1.00 0.36 H new ATOM 0 HZ PHE A 12 -3.879 -8.172 2.669 1.00 0.36 H new ATOM 217 N CYS A 13 -7.053 -2.763 -0.709 1.00 0.19 N ATOM 218 CA CYS A 13 -5.884 -1.924 -1.106 1.00 0.19 C ATOM 219 C CYS A 13 -5.193 -1.501 0.181 1.00 0.20 C ATOM 220 O CYS A 13 -5.747 -0.788 0.994 1.00 0.28 O ATOM 221 CB CYS A 13 -6.352 -0.702 -1.904 1.00 0.28 C ATOM 222 SG CYS A 13 -6.038 -0.986 -3.668 1.00 0.35 S ATOM 0 H CYS A 13 -7.925 -2.247 -0.594 1.00 0.19 H new ATOM 0 HA CYS A 13 -5.198 -2.479 -1.746 1.00 0.19 H new ATOM 0 HB2 CYS A 13 -7.415 -0.527 -1.735 1.00 0.28 H new ATOM 0 HB3 CYS A 13 -5.825 0.191 -1.568 1.00 0.28 H new ATOM 227 N VAL A 14 -4.002 -1.987 0.387 1.00 0.17 N ATOM 228 CA VAL A 14 -3.270 -1.681 1.647 1.00 0.20 C ATOM 229 C VAL A 14 -2.028 -0.865 1.337 1.00 0.19 C ATOM 230 O VAL A 14 -1.186 -1.264 0.554 1.00 0.20 O ATOM 231 CB VAL A 14 -2.883 -2.988 2.355 1.00 0.24 C ATOM 232 CG1 VAL A 14 -3.735 -3.140 3.608 1.00 0.36 C ATOM 233 CG2 VAL A 14 -3.106 -4.187 1.428 1.00 0.25 C ATOM 0 H VAL A 14 -3.501 -2.587 -0.268 1.00 0.17 H new ATOM 0 HA VAL A 14 -3.916 -1.101 2.306 1.00 0.20 H new ATOM 0 HB VAL A 14 -1.827 -2.953 2.623 1.00 0.24 H new ATOM 0 HG11 VAL A 14 -3.469 -4.065 4.119 1.00 0.36 H new ATOM 0 HG12 VAL A 14 -3.558 -2.294 4.273 1.00 0.36 H new ATOM 0 HG13 VAL A 14 -4.789 -3.169 3.330 1.00 0.36 H new ATOM 0 HG21 VAL A 14 -2.827 -5.104 1.946 1.00 0.25 H new ATOM 0 HG22 VAL A 14 -4.157 -4.237 1.144 1.00 0.25 H new ATOM 0 HG23 VAL A 14 -2.493 -4.074 0.534 1.00 0.25 H new ATOM 243 N CYS A 15 -1.924 0.284 1.946 1.00 0.21 N ATOM 244 CA CYS A 15 -0.755 1.170 1.704 1.00 0.21 C ATOM 245 C CYS A 15 0.275 1.012 2.825 1.00 0.20 C ATOM 246 O CYS A 15 -0.057 1.004 3.996 1.00 0.29 O ATOM 247 CB CYS A 15 -1.242 2.609 1.635 1.00 0.24 C ATOM 248 SG CYS A 15 -0.188 3.538 0.493 1.00 0.28 S ATOM 0 H CYS A 15 -2.608 0.649 2.608 1.00 0.21 H new ATOM 0 HA CYS A 15 -0.275 0.897 0.764 1.00 0.21 H new ATOM 0 HB2 CYS A 15 -2.278 2.639 1.299 1.00 0.24 H new ATOM 0 HB3 CYS A 15 -1.215 3.063 2.626 1.00 0.24 H new ATOM 253 N VAL A 16 1.523 0.875 2.458 1.00 0.21 N ATOM 254 CA VAL A 16 2.609 0.696 3.470 1.00 0.23 C ATOM 255 C VAL A 16 3.772 1.665 3.183 1.00 0.20 C ATOM 256 O VAL A 16 3.907 2.188 2.088 1.00 0.24 O ATOM 257 CB VAL A 16 3.098 -0.756 3.400 1.00 0.29 C ATOM 258 CG1 VAL A 16 3.632 -1.057 1.997 1.00 0.32 C ATOM 259 CG2 VAL A 16 4.205 -0.993 4.427 1.00 0.34 C ATOM 0 H VAL A 16 1.840 0.880 1.489 1.00 0.21 H new ATOM 0 HA VAL A 16 2.228 0.913 4.468 1.00 0.23 H new ATOM 0 HB VAL A 16 2.260 -1.417 3.621 1.00 0.29 H new ATOM 0 HG11 VAL A 16 3.978 -2.090 1.953 1.00 0.32 H new ATOM 0 HG12 VAL A 16 2.837 -0.909 1.266 1.00 0.32 H new ATOM 0 HG13 VAL A 16 4.461 -0.387 1.772 1.00 0.32 H new ATOM 0 HG21 VAL A 16 4.542 -2.028 4.366 1.00 0.34 H new ATOM 0 HG22 VAL A 16 5.042 -0.326 4.221 1.00 0.34 H new ATOM 0 HG23 VAL A 16 3.821 -0.795 5.428 1.00 0.34 H new ATOM 269 N GLY A 17 4.609 1.901 4.168 1.00 0.23 N ATOM 270 CA GLY A 17 5.773 2.833 3.981 1.00 0.24 C ATOM 271 C GLY A 17 7.086 2.115 4.318 1.00 0.21 C ATOM 272 O GLY A 17 7.947 2.667 4.984 1.00 0.29 O ATOM 0 H GLY A 17 4.537 1.487 5.097 1.00 0.23 H new ATOM 0 HA2 GLY A 17 5.800 3.191 2.952 1.00 0.24 H new ATOM 0 HA3 GLY A 17 5.654 3.708 4.620 1.00 0.24 H new ATOM 276 N ARG A 18 7.243 0.895 3.859 1.00 0.24 N ATOM 277 CA ARG A 18 8.496 0.126 4.139 1.00 0.34 C ATOM 278 C ARG A 18 8.864 -0.726 2.907 1.00 0.51 C ATOM 279 O ARG A 18 9.071 -1.924 3.007 1.00 0.68 O ATOM 280 CB ARG A 18 8.268 -0.777 5.361 1.00 0.50 C ATOM 281 CG ARG A 18 9.619 -1.159 5.982 1.00 0.47 C ATOM 282 CD ARG A 18 9.664 -2.667 6.247 1.00 0.63 C ATOM 283 NE ARG A 18 9.536 -3.403 4.950 1.00 0.79 N ATOM 284 CZ ARG A 18 9.653 -4.702 4.894 1.00 1.09 C ATOM 285 NH1 ARG A 18 9.988 -5.388 5.948 1.00 1.15 N ATOM 286 NH2 ARG A 18 9.438 -5.314 3.773 1.00 1.38 N ATOM 0 H ARG A 18 6.551 0.397 3.299 1.00 0.24 H new ATOM 0 HA ARG A 18 9.316 0.813 4.348 1.00 0.34 H new ATOM 0 HB2 ARG A 18 7.652 -0.260 6.097 1.00 0.50 H new ATOM 0 HB3 ARG A 18 7.726 -1.675 5.065 1.00 0.50 H new ATOM 0 HG2 ARG A 18 10.430 -0.874 5.312 1.00 0.47 H new ATOM 0 HG3 ARG A 18 9.768 -0.613 6.913 1.00 0.47 H new ATOM 0 HD2 ARG A 18 10.600 -2.933 6.738 1.00 0.63 H new ATOM 0 HD3 ARG A 18 8.857 -2.953 6.922 1.00 0.63 H new ATOM 0 HE ARG A 18 9.354 -2.880 4.094 1.00 0.79 H new ATOM 0 HH11 ARG A 18 10.163 -4.911 6.833 1.00 1.15 H new ATOM 0 HH12 ARG A 18 10.076 -6.403 5.890 1.00 1.15 H new ATOM 0 HH21 ARG A 18 9.179 -4.781 2.943 1.00 1.38 H new ATOM 0 HH22 ARG A 18 9.527 -6.329 3.721 1.00 1.38 H new HETATM 300 N NH2 A 19 8.955 -0.155 1.740 1.00 0.87 N TER 303 NH2 A 19