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+ 154:sc=0.000417 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.045 2.396 -6.978 1.00 0.97 N ATOM 2 CA ARG A 1 13.323 3.524 -6.310 1.00 0.67 C ATOM 3 C ARG A 1 12.154 2.963 -5.483 1.00 0.55 C ATOM 4 O ARG A 1 11.410 2.121 -5.948 1.00 0.69 O ATOM 5 CB ARG A 1 12.784 4.491 -7.375 1.00 0.66 C ATOM 6 CG ARG A 1 12.608 5.888 -6.767 1.00 0.53 C ATOM 7 CD ARG A 1 11.122 6.156 -6.502 1.00 0.52 C ATOM 8 NE ARG A 1 10.915 6.375 -5.035 1.00 0.50 N ATOM 9 CZ ARG A 1 11.268 7.493 -4.455 1.00 0.63 C ATOM 10 NH1 ARG A 1 11.717 8.497 -5.148 1.00 0.73 N ATOM 11 NH2 ARG A 1 11.177 7.590 -3.167 1.00 0.74 N ATOM 0 H1 ARG A 1 14.514 2.745 -7.838 1.00 0.97 H new ATOM 0 H2 ARG A 1 14.758 2.007 -6.328 1.00 0.97 H new ATOM 0 H3 ARG A 1 13.365 1.651 -7.232 1.00 0.97 H new ATOM 0 HA ARG A 1 14.009 4.058 -5.653 1.00 0.67 H new ATOM 0 HB2 ARG A 1 13.471 4.536 -8.220 1.00 0.66 H new ATOM 0 HB3 ARG A 1 11.830 4.129 -7.759 1.00 0.66 H new ATOM 0 HG2 ARG A 1 13.172 5.964 -5.837 1.00 0.53 H new ATOM 0 HG3 ARG A 1 13.008 6.642 -7.445 1.00 0.53 H new ATOM 0 HD2 ARG A 1 10.792 7.031 -7.062 1.00 0.52 H new ATOM 0 HD3 ARG A 1 10.521 5.313 -6.844 1.00 0.52 H new ATOM 0 HE ARG A 1 10.489 5.636 -4.476 1.00 0.50 H new ATOM 0 HH11 ARG A 1 11.799 8.421 -6.162 1.00 0.73 H new ATOM 0 HH12 ARG A 1 11.987 9.361 -4.678 1.00 0.73 H new ATOM 0 HH21 ARG A 1 10.834 6.801 -2.619 1.00 0.74 H new ATOM 0 HH22 ARG A 1 11.449 8.455 -2.700 1.00 0.74 H new ATOM 27 N GLY A 2 11.990 3.420 -4.263 1.00 0.48 N ATOM 28 CA GLY A 2 10.867 2.907 -3.409 1.00 0.46 C ATOM 29 C GLY A 2 10.367 4.004 -2.462 1.00 0.39 C ATOM 30 O GLY A 2 10.407 5.182 -2.780 1.00 0.50 O ATOM 0 H GLY A 2 12.582 4.124 -3.822 1.00 0.48 H new ATOM 0 HA2 GLY A 2 10.049 2.564 -4.042 1.00 0.46 H new ATOM 0 HA3 GLY A 2 11.205 2.047 -2.832 1.00 0.46 H new ATOM 34 N GLY A 3 9.890 3.622 -1.301 1.00 0.35 N ATOM 35 CA GLY A 3 9.379 4.627 -0.315 1.00 0.37 C ATOM 36 C GLY A 3 8.074 4.125 0.313 1.00 0.30 C ATOM 37 O GLY A 3 8.079 3.515 1.365 1.00 0.41 O ATOM 0 H GLY A 3 9.832 2.651 -0.992 1.00 0.35 H new ATOM 0 HA2 GLY A 3 10.124 4.799 0.462 1.00 0.37 H new ATOM 0 HA3 GLY A 3 9.210 5.583 -0.811 1.00 0.37 H new ATOM 41 N ARG A 4 6.958 4.377 -0.331 1.00 0.24 N ATOM 42 CA ARG A 4 5.640 3.923 0.214 1.00 0.20 C ATOM 43 C ARG A 4 4.910 3.084 -0.846 1.00 0.20 C ATOM 44 O ARG A 4 4.929 3.398 -2.023 1.00 0.28 O ATOM 45 CB ARG A 4 4.798 5.156 0.578 1.00 0.26 C ATOM 46 CG ARG A 4 3.425 4.727 1.116 1.00 0.29 C ATOM 47 CD ARG A 4 2.321 5.407 0.299 1.00 0.34 C ATOM 48 NE ARG A 4 2.289 4.813 -1.075 1.00 0.28 N ATOM 49 CZ ARG A 4 1.662 5.400 -2.058 1.00 0.40 C ATOM 50 NH1 ARG A 4 0.951 6.469 -1.855 1.00 0.54 N ATOM 51 NH2 ARG A 4 1.752 4.907 -3.255 1.00 0.48 N ATOM 0 H ARG A 4 6.905 4.881 -1.216 1.00 0.24 H new ATOM 0 HA ARG A 4 5.795 3.313 1.104 1.00 0.20 H new ATOM 0 HB2 ARG A 4 5.319 5.752 1.327 1.00 0.26 H new ATOM 0 HB3 ARG A 4 4.670 5.789 -0.300 1.00 0.26 H new ATOM 0 HG2 ARG A 4 3.321 3.644 1.056 1.00 0.29 H new ATOM 0 HG3 ARG A 4 3.334 4.998 2.168 1.00 0.29 H new ATOM 0 HD2 ARG A 4 1.356 5.274 0.788 1.00 0.34 H new ATOM 0 HD3 ARG A 4 2.504 6.480 0.240 1.00 0.34 H new ATOM 0 HE ARG A 4 2.768 3.929 -1.247 1.00 0.28 H new ATOM 0 HH11 ARG A 4 0.877 6.861 -0.916 1.00 0.54 H new ATOM 0 HH12 ARG A 4 0.467 6.915 -2.634 1.00 0.54 H new ATOM 0 HH21 ARG A 4 2.309 4.069 -3.421 1.00 0.48 H new ATOM 0 HH22 ARG A 4 1.266 5.358 -4.030 1.00 0.48 H new ATOM 65 N LEU A 5 4.254 2.028 -0.434 1.00 0.19 N ATOM 66 CA LEU A 5 3.509 1.166 -1.409 1.00 0.19 C ATOM 67 C LEU A 5 2.017 1.132 -1.059 1.00 0.18 C ATOM 68 O LEU A 5 1.624 1.259 0.086 1.00 0.22 O ATOM 69 CB LEU A 5 4.059 -0.262 -1.382 1.00 0.23 C ATOM 70 CG LEU A 5 4.068 -0.760 0.054 1.00 0.23 C ATOM 71 CD1 LEU A 5 3.846 -2.270 0.080 1.00 0.30 C ATOM 72 CD2 LEU A 5 5.416 -0.439 0.704 1.00 0.27 C ATOM 0 H LEU A 5 4.201 1.723 0.538 1.00 0.19 H new ATOM 0 HA LEU A 5 3.639 1.589 -2.405 1.00 0.19 H new ATOM 0 HB2 LEU A 5 3.445 -0.914 -2.003 1.00 0.23 H new ATOM 0 HB3 LEU A 5 5.067 -0.285 -1.795 1.00 0.23 H new ATOM 0 HG LEU A 5 3.269 -0.265 0.605 1.00 0.23 H new ATOM 0 HD11 LEU A 5 3.853 -2.621 1.112 1.00 0.30 H new ATOM 0 HD12 LEU A 5 2.884 -2.504 -0.376 1.00 0.30 H new ATOM 0 HD13 LEU A 5 4.642 -2.764 -0.477 1.00 0.30 H new ATOM 0 HD21 LEU A 5 5.418 -0.798 1.733 1.00 0.27 H new ATOM 0 HD22 LEU A 5 6.214 -0.929 0.147 1.00 0.27 H new ATOM 0 HD23 LEU A 5 5.577 0.639 0.695 1.00 0.27 H new ATOM 84 N CYS A 6 1.195 0.945 -2.055 1.00 0.17 N ATOM 85 CA CYS A 6 -0.284 0.878 -1.844 1.00 0.19 C ATOM 86 C CYS A 6 -0.874 -0.020 -2.937 1.00 0.20 C ATOM 87 O CYS A 6 -0.668 0.227 -4.114 1.00 0.23 O ATOM 88 CB CYS A 6 -0.878 2.291 -1.952 1.00 0.24 C ATOM 89 SG CYS A 6 -2.177 2.525 -0.713 1.00 0.28 S ATOM 0 H CYS A 6 1.489 0.833 -3.025 1.00 0.17 H new ATOM 0 HA CYS A 6 -0.516 0.474 -0.858 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.093 3.034 -1.810 1.00 0.24 H new ATOM 0 HB3 CYS A 6 -1.287 2.445 -2.951 1.00 0.24 H new ATOM 94 N TYR A 7 -1.583 -1.062 -2.577 1.00 0.20 N ATOM 95 CA TYR A 7 -2.150 -1.966 -3.630 1.00 0.22 C ATOM 96 C TYR A 7 -3.317 -2.789 -3.090 1.00 0.20 C ATOM 97 O TYR A 7 -3.537 -2.870 -1.898 1.00 0.22 O ATOM 98 CB TYR A 7 -1.061 -2.921 -4.134 1.00 0.24 C ATOM 99 CG TYR A 7 -0.312 -3.556 -2.983 1.00 0.23 C ATOM 100 CD1 TYR A 7 -0.930 -4.530 -2.187 1.00 0.28 C ATOM 101 CD2 TYR A 7 1.012 -3.187 -2.728 1.00 0.30 C ATOM 102 CE1 TYR A 7 -0.221 -5.129 -1.139 1.00 0.31 C ATOM 103 CE2 TYR A 7 1.716 -3.783 -1.680 1.00 0.34 C ATOM 104 CZ TYR A 7 1.101 -4.754 -0.886 1.00 0.30 C ATOM 105 OH TYR A 7 1.800 -5.341 0.148 1.00 0.37 O ATOM 0 H TYR A 7 -1.792 -1.325 -1.614 1.00 0.20 H new ATOM 0 HA TYR A 7 -2.513 -1.340 -4.445 1.00 0.22 H new ATOM 0 HB2 TYR A 7 -1.513 -3.699 -4.750 1.00 0.24 H new ATOM 0 HB3 TYR A 7 -0.362 -2.377 -4.769 1.00 0.24 H new ATOM 0 HD1 TYR A 7 -1.952 -4.818 -2.382 1.00 0.28 H new ATOM 0 HD2 TYR A 7 1.491 -2.439 -3.343 1.00 0.30 H new ATOM 0 HE1 TYR A 7 -0.696 -5.881 -0.526 1.00 0.31 H new ATOM 0 HE2 TYR A 7 2.737 -3.493 -1.483 1.00 0.34 H new ATOM 0 HH TYR A 7 2.705 -4.967 0.185 1.00 0.37 H new ATOM 115 N CYS A 8 -4.054 -3.418 -3.974 1.00 0.20 N ATOM 116 CA CYS A 8 -5.204 -4.262 -3.539 1.00 0.18 C ATOM 117 C CYS A 8 -4.893 -5.726 -3.823 1.00 0.19 C ATOM 118 O CYS A 8 -4.670 -6.128 -4.955 1.00 0.22 O ATOM 119 CB CYS A 8 -6.483 -3.825 -4.266 1.00 0.21 C ATOM 120 SG CYS A 8 -6.632 -2.017 -4.187 1.00 0.24 S ATOM 0 H CYS A 8 -3.905 -3.381 -4.982 1.00 0.20 H new ATOM 0 HA CYS A 8 -5.364 -4.138 -2.468 1.00 0.18 H new ATOM 0 HB2 CYS A 8 -6.455 -4.154 -5.305 1.00 0.21 H new ATOM 0 HB3 CYS A 8 -7.354 -4.293 -3.807 1.00 0.21 H new ATOM 125 N ARG A 9 -4.864 -6.518 -2.788 1.00 0.19 N ATOM 126 CA ARG A 9 -4.559 -7.967 -2.931 1.00 0.23 C ATOM 127 C ARG A 9 -5.298 -8.736 -1.835 1.00 0.25 C ATOM 128 O ARG A 9 -5.667 -8.180 -0.820 1.00 0.25 O ATOM 129 CB ARG A 9 -3.049 -8.186 -2.779 1.00 0.31 C ATOM 130 CG ARG A 9 -2.503 -8.915 -4.011 1.00 0.34 C ATOM 131 CD ARG A 9 -1.599 -7.970 -4.806 1.00 0.40 C ATOM 132 NE ARG A 9 -2.451 -7.036 -5.605 1.00 0.37 N ATOM 133 CZ ARG A 9 -2.000 -6.459 -6.684 1.00 0.53 C ATOM 134 NH1 ARG A 9 -0.757 -6.585 -7.042 1.00 0.69 N ATOM 135 NH2 ARG A 9 -2.811 -5.752 -7.409 1.00 0.58 N ATOM 0 H ARG A 9 -5.043 -6.215 -1.831 1.00 0.19 H new ATOM 0 HA ARG A 9 -4.878 -8.320 -3.912 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.544 -7.228 -2.659 1.00 0.31 H new ATOM 0 HB3 ARG A 9 -2.846 -8.769 -1.881 1.00 0.31 H new ATOM 0 HG2 ARG A 9 -1.943 -9.799 -3.705 1.00 0.34 H new ATOM 0 HG3 ARG A 9 -3.326 -9.260 -4.637 1.00 0.34 H new ATOM 0 HD2 ARG A 9 -0.956 -7.407 -4.130 1.00 0.40 H new ATOM 0 HD3 ARG A 9 -0.946 -8.541 -5.466 1.00 0.40 H new ATOM 0 HE ARG A 9 -3.405 -6.846 -5.299 1.00 0.37 H new ATOM 0 HH11 ARG A 9 -0.117 -7.142 -6.476 1.00 0.69 H new ATOM 0 HH12 ARG A 9 -0.421 -6.127 -7.889 1.00 0.69 H new ATOM 0 HH21 ARG A 9 -3.788 -5.653 -7.132 1.00 0.58 H new ATOM 0 HH22 ARG A 9 -2.472 -5.295 -8.256 1.00 0.58 H new ATOM 149 N ARG A 10 -5.528 -10.001 -2.047 1.00 0.30 N ATOM 150 CA ARG A 10 -6.250 -10.835 -1.038 1.00 0.37 C ATOM 151 C ARG A 10 -7.597 -10.182 -0.694 1.00 0.32 C ATOM 152 O ARG A 10 -8.097 -10.312 0.414 1.00 0.34 O ATOM 153 CB ARG A 10 -5.384 -10.973 0.221 1.00 0.45 C ATOM 154 CG ARG A 10 -5.289 -12.448 0.621 1.00 0.61 C ATOM 155 CD ARG A 10 -6.524 -12.847 1.433 1.00 0.77 C ATOM 156 NE ARG A 10 -6.280 -12.560 2.884 1.00 0.93 N ATOM 157 CZ ARG A 10 -6.838 -11.541 3.492 1.00 0.92 C ATOM 158 NH1 ARG A 10 -7.540 -10.660 2.839 1.00 0.69 N ATOM 159 NH2 ARG A 10 -6.691 -11.410 4.775 1.00 1.19 N ATOM 0 H ARG A 10 -5.243 -10.503 -2.888 1.00 0.30 H new ATOM 0 HA ARG A 10 -6.439 -11.827 -1.448 1.00 0.37 H new ATOM 0 HB2 ARG A 10 -4.388 -10.571 0.035 1.00 0.45 H new ATOM 0 HB3 ARG A 10 -5.815 -10.392 1.036 1.00 0.45 H new ATOM 0 HG2 ARG A 10 -5.212 -13.071 -0.270 1.00 0.61 H new ATOM 0 HG3 ARG A 10 -4.386 -12.617 1.208 1.00 0.61 H new ATOM 0 HD2 ARG A 10 -7.397 -12.295 1.084 1.00 0.77 H new ATOM 0 HD3 ARG A 10 -6.739 -13.906 1.292 1.00 0.77 H new ATOM 0 HE ARG A 10 -5.662 -13.175 3.414 1.00 0.93 H new ATOM 0 HH11 ARG A 10 -7.666 -10.754 1.831 1.00 0.69 H new ATOM 0 HH12 ARG A 10 -7.964 -9.876 3.335 1.00 0.69 H new ATOM 0 HH21 ARG A 10 -6.146 -12.095 5.299 1.00 1.19 H new ATOM 0 HH22 ARG A 10 -7.120 -10.622 5.260 1.00 1.19 H new ATOM 173 N ARG A 11 -8.183 -9.490 -1.650 1.00 0.28 N ATOM 174 CA ARG A 11 -9.505 -8.819 -1.442 1.00 0.27 C ATOM 175 C ARG A 11 -9.356 -7.529 -0.610 1.00 0.21 C ATOM 176 O ARG A 11 -10.300 -7.092 0.028 1.00 0.27 O ATOM 177 CB ARG A 11 -10.470 -9.792 -0.740 1.00 0.34 C ATOM 178 CG ARG A 11 -11.811 -9.844 -1.491 1.00 0.42 C ATOM 179 CD ARG A 11 -12.635 -8.577 -1.212 1.00 0.44 C ATOM 180 NE ARG A 11 -12.427 -8.137 0.206 1.00 0.41 N ATOM 181 CZ ARG A 11 -13.244 -8.490 1.163 1.00 0.52 C ATOM 182 NH1 ARG A 11 -14.212 -9.329 0.945 1.00 0.63 N ATOM 183 NH2 ARG A 11 -13.084 -7.991 2.351 1.00 0.60 N ATOM 0 H ARG A 11 -7.789 -9.362 -2.582 1.00 0.28 H new ATOM 0 HA ARG A 11 -9.907 -8.542 -2.417 1.00 0.27 H new ATOM 0 HB2 ARG A 11 -10.029 -10.788 -0.700 1.00 0.34 H new ATOM 0 HB3 ARG A 11 -10.634 -9.474 0.290 1.00 0.34 H new ATOM 0 HG2 ARG A 11 -11.631 -9.939 -2.562 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -12.373 -10.725 -1.183 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -12.339 -7.782 -1.896 1.00 0.44 H new ATOM 0 HD3 ARG A 11 -13.692 -8.773 -1.390 1.00 0.44 H new ATOM 0 HE ARG A 11 -11.626 -7.546 0.430 1.00 0.41 H new ATOM 0 HH11 ARG A 11 -14.344 -9.724 0.014 1.00 0.63 H new ATOM 0 HH12 ARG A 11 -14.839 -9.592 1.705 1.00 0.63 H new ATOM 0 HH21 ARG A 11 -12.327 -7.331 2.529 1.00 0.60 H new ATOM 0 HH22 ARG A 11 -13.715 -8.259 3.106 1.00 0.60 H new ATOM 197 N PHE A 12 -8.207 -6.883 -0.608 1.00 0.15 N ATOM 198 CA PHE A 12 -8.106 -5.621 0.186 1.00 0.16 C ATOM 199 C PHE A 12 -7.003 -4.701 -0.339 1.00 0.13 C ATOM 200 O PHE A 12 -5.933 -5.129 -0.735 1.00 0.15 O ATOM 201 CB PHE A 12 -7.875 -5.930 1.677 1.00 0.22 C ATOM 202 CG PHE A 12 -6.492 -6.483 1.920 1.00 0.27 C ATOM 203 CD1 PHE A 12 -5.433 -5.612 2.183 1.00 0.39 C ATOM 204 CD2 PHE A 12 -6.277 -7.864 1.904 1.00 0.35 C ATOM 205 CE1 PHE A 12 -4.153 -6.120 2.428 1.00 0.50 C ATOM 206 CE2 PHE A 12 -4.995 -8.374 2.148 1.00 0.44 C ATOM 207 CZ PHE A 12 -3.934 -7.502 2.411 1.00 0.49 C ATOM 0 H PHE A 12 -7.363 -7.167 -1.106 1.00 0.15 H new ATOM 0 HA PHE A 12 -9.055 -5.097 0.076 1.00 0.16 H new ATOM 0 HB2 PHE A 12 -8.013 -5.022 2.263 1.00 0.22 H new ATOM 0 HB3 PHE A 12 -8.620 -6.647 2.021 1.00 0.22 H new ATOM 0 HD1 PHE A 12 -5.602 -4.545 2.197 1.00 0.39 H new ATOM 0 HD2 PHE A 12 -7.098 -8.537 1.704 1.00 0.35 H new ATOM 0 HE1 PHE A 12 -3.334 -5.446 2.630 1.00 0.50 H new ATOM 0 HE2 PHE A 12 -4.826 -9.441 2.133 1.00 0.44 H new ATOM 0 HZ PHE A 12 -2.946 -7.895 2.601 1.00 0.49 H new ATOM 217 N CYS A 13 -7.276 -3.425 -0.304 1.00 0.16 N ATOM 218 CA CYS A 13 -6.283 -2.395 -0.742 1.00 0.17 C ATOM 219 C CYS A 13 -5.450 -2.025 0.469 1.00 0.18 C ATOM 220 O CYS A 13 -5.962 -1.858 1.561 1.00 0.23 O ATOM 221 CB CYS A 13 -7.002 -1.168 -1.294 1.00 0.22 C ATOM 222 SG CYS A 13 -7.992 -1.667 -2.730 1.00 0.23 S ATOM 0 H CYS A 13 -8.165 -3.042 0.017 1.00 0.16 H new ATOM 0 HA CYS A 13 -5.647 -2.786 -1.536 1.00 0.17 H new ATOM 0 HB2 CYS A 13 -7.642 -0.729 -0.528 1.00 0.22 H new ATOM 0 HB3 CYS A 13 -6.279 -0.404 -1.581 1.00 0.22 H new ATOM 227 N VAL A 14 -4.164 -1.956 0.297 1.00 0.20 N ATOM 228 CA VAL A 14 -3.279 -1.666 1.442 1.00 0.24 C ATOM 229 C VAL A 14 -2.357 -0.501 1.134 1.00 0.24 C ATOM 230 O VAL A 14 -2.185 -0.105 -0.001 1.00 0.25 O ATOM 231 CB VAL A 14 -2.459 -2.923 1.714 1.00 0.25 C ATOM 232 CG1 VAL A 14 -1.250 -2.979 0.781 1.00 0.27 C ATOM 233 CG2 VAL A 14 -2.001 -2.942 3.169 1.00 0.32 C ATOM 0 H VAL A 14 -3.689 -2.090 -0.596 1.00 0.20 H new ATOM 0 HA VAL A 14 -3.873 -1.391 2.313 1.00 0.24 H new ATOM 0 HB VAL A 14 -3.083 -3.797 1.528 1.00 0.25 H new ATOM 0 HG11 VAL A 14 -0.674 -3.881 0.986 1.00 0.27 H new ATOM 0 HG12 VAL A 14 -1.590 -2.993 -0.255 1.00 0.27 H new ATOM 0 HG13 VAL A 14 -0.623 -2.103 0.945 1.00 0.27 H new ATOM 0 HG21 VAL A 14 -1.416 -3.843 3.355 1.00 0.32 H new ATOM 0 HG22 VAL A 14 -1.387 -2.064 3.369 1.00 0.32 H new ATOM 0 HG23 VAL A 14 -2.872 -2.933 3.825 1.00 0.32 H new ATOM 243 N CYS A 15 -1.749 0.014 2.159 1.00 0.26 N ATOM 244 CA CYS A 15 -0.788 1.151 2.011 1.00 0.26 C ATOM 245 C CYS A 15 0.324 0.978 3.044 1.00 0.28 C ATOM 246 O CYS A 15 0.065 0.849 4.227 1.00 0.38 O ATOM 247 CB CYS A 15 -1.507 2.484 2.236 1.00 0.30 C ATOM 248 SG CYS A 15 -1.275 3.539 0.783 1.00 0.31 S ATOM 0 H CYS A 15 -1.876 -0.308 3.118 1.00 0.26 H new ATOM 0 HA CYS A 15 -0.369 1.154 1.005 1.00 0.26 H new ATOM 0 HB2 CYS A 15 -2.569 2.313 2.410 1.00 0.30 H new ATOM 0 HB3 CYS A 15 -1.114 2.977 3.125 1.00 0.30 H new ATOM 253 N VAL A 16 1.554 0.941 2.605 1.00 0.25 N ATOM 254 CA VAL A 16 2.689 0.737 3.559 1.00 0.29 C ATOM 255 C VAL A 16 3.838 1.696 3.227 1.00 0.22 C ATOM 256 O VAL A 16 4.212 1.856 2.078 1.00 0.23 O ATOM 257 CB VAL A 16 3.191 -0.718 3.465 1.00 0.38 C ATOM 258 CG1 VAL A 16 3.336 -1.298 4.870 1.00 0.59 C ATOM 259 CG2 VAL A 16 2.198 -1.584 2.675 1.00 0.32 C ATOM 0 H VAL A 16 1.824 1.043 1.627 1.00 0.25 H new ATOM 0 HA VAL A 16 2.339 0.938 4.571 1.00 0.29 H new ATOM 0 HB VAL A 16 4.153 -0.718 2.953 1.00 0.38 H new ATOM 0 HG11 VAL A 16 3.691 -2.327 4.804 1.00 0.59 H new ATOM 0 HG12 VAL A 16 4.052 -0.703 5.437 1.00 0.59 H new ATOM 0 HG13 VAL A 16 2.369 -1.279 5.373 1.00 0.59 H new ATOM 0 HG21 VAL A 16 2.571 -2.607 2.620 1.00 0.32 H new ATOM 0 HG22 VAL A 16 1.230 -1.577 3.176 1.00 0.32 H new ATOM 0 HG23 VAL A 16 2.088 -1.184 1.667 1.00 0.32 H new ATOM 269 N GLY A 17 4.406 2.328 4.225 1.00 0.23 N ATOM 270 CA GLY A 17 5.541 3.275 3.980 1.00 0.26 C ATOM 271 C GLY A 17 6.869 2.556 4.227 1.00 0.28 C ATOM 272 O GLY A 17 7.604 2.894 5.135 1.00 0.39 O ATOM 0 H GLY A 17 4.132 2.229 5.203 1.00 0.23 H new ATOM 0 HA2 GLY A 17 5.502 3.648 2.957 1.00 0.26 H new ATOM 0 HA3 GLY A 17 5.456 4.140 4.638 1.00 0.26 H new ATOM 276 N ARG A 18 7.177 1.565 3.426 1.00 0.38 N ATOM 277 CA ARG A 18 8.459 0.812 3.608 1.00 0.52 C ATOM 278 C ARG A 18 8.865 0.133 2.288 1.00 0.63 C ATOM 279 O ARG A 18 8.353 -0.913 1.931 1.00 0.49 O ATOM 280 CB ARG A 18 8.287 -0.232 4.724 1.00 0.62 C ATOM 281 CG ARG A 18 6.972 -0.992 4.539 1.00 0.65 C ATOM 282 CD ARG A 18 7.261 -2.489 4.531 1.00 0.70 C ATOM 283 NE ARG A 18 7.668 -2.901 3.153 1.00 0.59 N ATOM 284 CZ ARG A 18 7.716 -4.157 2.806 1.00 0.64 C ATOM 285 NH1 ARG A 18 7.502 -5.101 3.675 1.00 0.73 N ATOM 286 NH2 ARG A 18 7.990 -4.466 1.576 1.00 0.71 N ATOM 0 H ARG A 18 6.595 1.244 2.652 1.00 0.38 H new ATOM 0 HA ARG A 18 9.250 1.506 3.893 1.00 0.52 H new ATOM 0 HB2 ARG A 18 9.124 -0.930 4.711 1.00 0.62 H new ATOM 0 HB3 ARG A 18 8.297 0.260 5.697 1.00 0.62 H new ATOM 0 HG2 ARG A 18 6.279 -0.747 5.344 1.00 0.65 H new ATOM 0 HG3 ARG A 18 6.494 -0.696 3.605 1.00 0.65 H new ATOM 0 HD2 ARG A 18 8.053 -2.723 5.243 1.00 0.70 H new ATOM 0 HD3 ARG A 18 6.377 -3.044 4.844 1.00 0.70 H new ATOM 0 HE ARG A 18 7.913 -2.185 2.470 1.00 0.59 H new ATOM 0 HH11 ARG A 18 7.293 -4.864 4.645 1.00 0.73 H new ATOM 0 HH12 ARG A 18 7.543 -6.079 3.387 1.00 0.73 H new ATOM 0 HH21 ARG A 18 8.165 -3.730 0.892 1.00 0.71 H new ATOM 0 HH22 ARG A 18 8.030 -5.445 1.293 1.00 0.71 H new HETATM 300 N NH2 A 19 9.775 0.690 1.538 1.00 1.22 N TER 303 NH2 A 19