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+ 131:sc= 0.0899 (180deg=-0.139) USER MOD Single : A 7 TYR OH : rot 30:sc= 0.105 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.272 10.562 6.132 1.00 0.72 N ATOM 2 CA ARG A 1 9.980 10.387 4.822 1.00 0.61 C ATOM 3 C ARG A 1 9.006 9.829 3.771 1.00 0.53 C ATOM 4 O ARG A 1 7.966 9.292 4.106 1.00 0.59 O ATOM 5 CB ARG A 1 11.165 9.422 4.997 1.00 0.56 C ATOM 6 CG ARG A 1 10.669 8.047 5.466 1.00 0.52 C ATOM 7 CD ARG A 1 11.315 6.952 4.612 1.00 0.43 C ATOM 8 NE ARG A 1 10.246 6.189 3.894 1.00 0.32 N ATOM 9 CZ ARG A 1 9.764 5.072 4.372 1.00 0.27 C ATOM 10 NH1 ARG A 1 10.108 4.639 5.549 1.00 0.34 N ATOM 11 NH2 ARG A 1 8.930 4.381 3.664 1.00 0.26 N ATOM 0 H1 ARG A 1 9.838 10.134 6.892 1.00 0.72 H new ATOM 0 H2 ARG A 1 9.144 11.576 6.325 1.00 0.72 H new ATOM 0 H3 ARG A 1 8.343 10.097 6.089 1.00 0.72 H new ATOM 0 HA ARG A 1 10.351 11.355 4.485 1.00 0.61 H new ATOM 0 HB2 ARG A 1 11.702 9.320 4.054 1.00 0.56 H new ATOM 0 HB3 ARG A 1 11.870 9.829 5.722 1.00 0.56 H new ATOM 0 HG2 ARG A 1 10.918 7.898 6.517 1.00 0.52 H new ATOM 0 HG3 ARG A 1 9.583 7.993 5.385 1.00 0.52 H new ATOM 0 HD2 ARG A 1 12.006 7.395 3.895 1.00 0.43 H new ATOM 0 HD3 ARG A 1 11.897 6.279 5.242 1.00 0.43 H new ATOM 0 HE ARG A 1 9.885 6.549 3.011 1.00 0.32 H new ATOM 0 HH11 ARG A 1 10.765 5.174 6.117 1.00 0.34 H new ATOM 0 HH12 ARG A 1 9.721 3.765 5.904 1.00 0.34 H new ATOM 0 HH21 ARG A 1 8.653 4.709 2.739 1.00 0.26 H new ATOM 0 HH22 ARG A 1 8.550 3.508 4.031 1.00 0.26 H new ATOM 27 N GLY A 2 9.341 9.954 2.506 1.00 0.51 N ATOM 28 CA GLY A 2 8.444 9.431 1.424 1.00 0.49 C ATOM 29 C GLY A 2 8.790 7.969 1.116 1.00 0.40 C ATOM 30 O GLY A 2 9.355 7.267 1.937 1.00 0.43 O ATOM 0 H GLY A 2 10.199 10.397 2.177 1.00 0.51 H new ATOM 0 HA2 GLY A 2 7.402 9.509 1.735 1.00 0.49 H new ATOM 0 HA3 GLY A 2 8.554 10.037 0.524 1.00 0.49 H new ATOM 34 N GLY A 3 8.452 7.503 -0.061 1.00 0.38 N ATOM 35 CA GLY A 3 8.757 6.085 -0.432 1.00 0.34 C ATOM 36 C GLY A 3 7.789 5.143 0.290 1.00 0.25 C ATOM 37 O GLY A 3 8.000 4.784 1.437 1.00 0.32 O ATOM 0 H GLY A 3 7.977 8.044 -0.783 1.00 0.38 H new ATOM 0 HA2 GLY A 3 8.670 5.954 -1.511 1.00 0.34 H new ATOM 0 HA3 GLY A 3 9.785 5.842 -0.163 1.00 0.34 H new ATOM 41 N ARG A 4 6.736 4.741 -0.376 1.00 0.20 N ATOM 42 CA ARG A 4 5.738 3.816 0.251 1.00 0.15 C ATOM 43 C ARG A 4 4.966 3.066 -0.846 1.00 0.14 C ATOM 44 O ARG A 4 5.063 3.391 -2.018 1.00 0.20 O ATOM 45 CB ARG A 4 4.760 4.623 1.121 1.00 0.20 C ATOM 46 CG ARG A 4 3.984 5.627 0.257 1.00 0.27 C ATOM 47 CD ARG A 4 2.635 5.024 -0.150 1.00 0.32 C ATOM 48 NE ARG A 4 2.659 4.701 -1.611 1.00 0.23 N ATOM 49 CZ ARG A 4 2.336 5.596 -2.514 1.00 0.27 C ATOM 50 NH1 ARG A 4 2.089 6.829 -2.178 1.00 0.42 N ATOM 51 NH2 ARG A 4 2.267 5.250 -3.761 1.00 0.34 N ATOM 0 H ARG A 4 6.522 5.015 -1.335 1.00 0.20 H new ATOM 0 HA ARG A 4 6.260 3.093 0.877 1.00 0.15 H new ATOM 0 HB2 ARG A 4 4.065 3.948 1.620 1.00 0.20 H new ATOM 0 HB3 ARG A 4 5.307 5.151 1.902 1.00 0.20 H new ATOM 0 HG2 ARG A 4 3.827 6.553 0.810 1.00 0.27 H new ATOM 0 HG3 ARG A 4 4.563 5.881 -0.631 1.00 0.27 H new ATOM 0 HD2 ARG A 4 2.436 4.123 0.430 1.00 0.32 H new ATOM 0 HD3 ARG A 4 1.830 5.726 0.066 1.00 0.32 H new ATOM 0 HE ARG A 4 2.932 3.765 -1.911 1.00 0.23 H new ATOM 0 HH11 ARG A 4 2.145 7.112 -1.200 1.00 0.42 H new ATOM 0 HH12 ARG A 4 1.839 7.512 -2.893 1.00 0.42 H new ATOM 0 HH21 ARG A 4 2.463 4.287 -4.035 1.00 0.34 H new ATOM 0 HH22 ARG A 4 2.016 5.940 -4.469 1.00 0.34 H new ATOM 65 N LEU A 5 4.197 2.072 -0.480 1.00 0.17 N ATOM 66 CA LEU A 5 3.417 1.301 -1.501 1.00 0.19 C ATOM 67 C LEU A 5 1.947 1.171 -1.076 1.00 0.19 C ATOM 68 O LEU A 5 1.619 1.049 0.093 1.00 0.24 O ATOM 69 CB LEU A 5 4.034 -0.085 -1.688 1.00 0.21 C ATOM 70 CG LEU A 5 4.068 -0.790 -0.346 1.00 0.23 C ATOM 71 CD1 LEU A 5 3.960 -2.298 -0.559 1.00 0.30 C ATOM 72 CD2 LEU A 5 5.383 -0.477 0.370 1.00 0.24 C ATOM 0 H LEU A 5 4.074 1.759 0.483 1.00 0.17 H new ATOM 0 HA LEU A 5 3.454 1.841 -2.447 1.00 0.19 H new ATOM 0 HB2 LEU A 5 3.451 -0.664 -2.404 1.00 0.21 H new ATOM 0 HB3 LEU A 5 5.042 0.002 -2.094 1.00 0.21 H new ATOM 0 HG LEU A 5 3.232 -0.443 0.261 1.00 0.23 H new ATOM 0 HD11 LEU A 5 3.985 -2.804 0.406 1.00 0.30 H new ATOM 0 HD12 LEU A 5 3.023 -2.528 -1.066 1.00 0.30 H new ATOM 0 HD13 LEU A 5 4.796 -2.640 -1.170 1.00 0.30 H new ATOM 0 HD21 LEU A 5 5.403 -0.986 1.334 1.00 0.24 H new ATOM 0 HD22 LEU A 5 6.219 -0.820 -0.239 1.00 0.24 H new ATOM 0 HD23 LEU A 5 5.465 0.599 0.526 1.00 0.24 H new ATOM 84 N CYS A 6 1.073 1.193 -2.042 1.00 0.20 N ATOM 85 CA CYS A 6 -0.394 1.067 -1.782 1.00 0.21 C ATOM 86 C CYS A 6 -0.962 0.146 -2.864 1.00 0.20 C ATOM 87 O CYS A 6 -0.827 0.422 -4.044 1.00 0.23 O ATOM 88 CB CYS A 6 -1.046 2.458 -1.878 1.00 0.22 C ATOM 89 SG CYS A 6 -2.416 2.599 -0.703 1.00 0.23 S ATOM 0 H CYS A 6 1.318 1.296 -3.027 1.00 0.20 H new ATOM 0 HA CYS A 6 -0.590 0.661 -0.790 1.00 0.21 H new ATOM 0 HB2 CYS A 6 -0.303 3.229 -1.674 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -1.410 2.626 -2.892 1.00 0.22 H new ATOM 94 N TYR A 7 -1.549 -0.962 -2.487 1.00 0.19 N ATOM 95 CA TYR A 7 -2.064 -1.911 -3.525 1.00 0.19 C ATOM 96 C TYR A 7 -3.121 -2.861 -2.956 1.00 0.17 C ATOM 97 O TYR A 7 -3.238 -3.036 -1.758 1.00 0.20 O ATOM 98 CB TYR A 7 -0.890 -2.735 -4.077 1.00 0.21 C ATOM 99 CG TYR A 7 -0.147 -3.456 -2.970 1.00 0.19 C ATOM 100 CD1 TYR A 7 0.483 -2.737 -1.947 1.00 0.21 C ATOM 101 CD2 TYR A 7 -0.076 -4.852 -2.982 1.00 0.23 C ATOM 102 CE1 TYR A 7 1.173 -3.411 -0.936 1.00 0.21 C ATOM 103 CE2 TYR A 7 0.616 -5.526 -1.973 1.00 0.24 C ATOM 104 CZ TYR A 7 1.239 -4.810 -0.949 1.00 0.21 C ATOM 105 OH TYR A 7 1.914 -5.487 0.051 1.00 0.24 O ATOM 0 H TYR A 7 -1.693 -1.250 -1.519 1.00 0.19 H new ATOM 0 HA TYR A 7 -2.532 -1.325 -4.316 1.00 0.19 H new ATOM 0 HB2 TYR A 7 -1.262 -3.461 -4.800 1.00 0.21 H new ATOM 0 HB3 TYR A 7 -0.202 -2.078 -4.610 1.00 0.21 H new ATOM 0 HD1 TYR A 7 0.435 -1.658 -1.939 1.00 0.21 H new ATOM 0 HD2 TYR A 7 -0.557 -5.410 -3.772 1.00 0.23 H new ATOM 0 HE1 TYR A 7 1.655 -2.854 -0.146 1.00 0.21 H new ATOM 0 HE2 TYR A 7 0.669 -6.605 -1.985 1.00 0.24 H new ATOM 0 HH TYR A 7 1.870 -4.970 0.883 1.00 0.24 H new ATOM 115 N CYS A 8 -3.884 -3.481 -3.826 1.00 0.17 N ATOM 116 CA CYS A 8 -4.945 -4.431 -3.374 1.00 0.15 C ATOM 117 C CYS A 8 -4.433 -5.864 -3.459 1.00 0.14 C ATOM 118 O CYS A 8 -4.114 -6.370 -4.520 1.00 0.20 O ATOM 119 CB CYS A 8 -6.204 -4.238 -4.226 1.00 0.19 C ATOM 120 SG CYS A 8 -6.526 -2.458 -4.415 1.00 0.23 S ATOM 0 H CYS A 8 -3.814 -3.367 -4.837 1.00 0.17 H new ATOM 0 HA CYS A 8 -5.200 -4.228 -2.334 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -6.072 -4.702 -5.203 1.00 0.19 H new ATOM 0 HB3 CYS A 8 -7.056 -4.726 -3.754 1.00 0.19 H new ATOM 125 N ARG A 9 -4.348 -6.512 -2.325 1.00 0.13 N ATOM 126 CA ARG A 9 -3.850 -7.912 -2.279 1.00 0.16 C ATOM 127 C ARG A 9 -5.032 -8.887 -2.234 1.00 0.16 C ATOM 128 O ARG A 9 -5.735 -8.990 -1.241 1.00 0.17 O ATOM 129 CB ARG A 9 -2.970 -8.090 -1.038 1.00 0.19 C ATOM 130 CG ARG A 9 -1.514 -7.793 -1.403 1.00 0.34 C ATOM 131 CD ARG A 9 -0.657 -7.745 -0.133 1.00 0.34 C ATOM 132 NE ARG A 9 0.114 -9.024 -0.019 1.00 0.40 N ATOM 133 CZ ARG A 9 1.370 -9.050 0.363 1.00 0.40 C ATOM 134 NH1 ARG A 9 2.053 -7.958 0.562 1.00 0.38 N ATOM 135 NH2 ARG A 9 1.948 -10.196 0.548 1.00 0.58 N ATOM 0 H ARG A 9 -4.607 -6.121 -1.419 1.00 0.13 H new ATOM 0 HA ARG A 9 -3.262 -8.121 -3.173 1.00 0.16 H new ATOM 0 HB2 ARG A 9 -3.302 -7.421 -0.244 1.00 0.19 H new ATOM 0 HB3 ARG A 9 -3.061 -9.107 -0.656 1.00 0.19 H new ATOM 0 HG2 ARG A 9 -1.136 -8.560 -2.079 1.00 0.34 H new ATOM 0 HG3 ARG A 9 -1.449 -6.842 -1.932 1.00 0.34 H new ATOM 0 HD2 ARG A 9 0.025 -6.896 -0.171 1.00 0.34 H new ATOM 0 HD3 ARG A 9 -1.290 -7.607 0.744 1.00 0.34 H new ATOM 0 HE ARG A 9 -0.351 -9.903 -0.245 1.00 0.40 H new ATOM 0 HH11 ARG A 9 1.613 -7.049 0.421 1.00 0.38 H new ATOM 0 HH12 ARG A 9 3.027 -8.013 0.859 1.00 0.38 H new ATOM 0 HH21 ARG A 9 1.427 -11.060 0.397 1.00 0.58 H new ATOM 0 HH22 ARG A 9 2.923 -10.233 0.845 1.00 0.58 H new ATOM 149 N ARG A 10 -5.247 -9.587 -3.322 1.00 0.21 N ATOM 150 CA ARG A 10 -6.362 -10.588 -3.435 1.00 0.26 C ATOM 151 C ARG A 10 -7.722 -9.910 -3.277 1.00 0.21 C ATOM 152 O ARG A 10 -8.545 -9.936 -4.173 1.00 0.25 O ATOM 153 CB ARG A 10 -6.192 -11.684 -2.370 1.00 0.32 C ATOM 154 CG ARG A 10 -6.192 -13.065 -3.045 1.00 0.46 C ATOM 155 CD ARG A 10 -7.631 -13.489 -3.364 1.00 0.73 C ATOM 156 NE ARG A 10 -7.644 -14.285 -4.635 1.00 0.85 N ATOM 157 CZ ARG A 10 -8.762 -14.741 -5.143 1.00 1.12 C ATOM 158 NH1 ARG A 10 -9.890 -14.618 -4.505 1.00 1.48 N ATOM 159 NH2 ARG A 10 -8.747 -15.322 -6.303 1.00 1.67 N ATOM 0 H ARG A 10 -4.678 -9.504 -4.165 1.00 0.21 H new ATOM 0 HA ARG A 10 -6.319 -11.040 -4.426 1.00 0.26 H new ATOM 0 HB2 ARG A 10 -5.260 -11.534 -1.826 1.00 0.32 H new ATOM 0 HB3 ARG A 10 -7.000 -11.625 -1.641 1.00 0.32 H new ATOM 0 HG2 ARG A 10 -5.602 -13.032 -3.961 1.00 0.46 H new ATOM 0 HG3 ARG A 10 -5.724 -13.800 -2.390 1.00 0.46 H new ATOM 0 HD2 ARG A 10 -8.037 -14.083 -2.545 1.00 0.73 H new ATOM 0 HD3 ARG A 10 -8.267 -12.610 -3.466 1.00 0.73 H new ATOM 0 HE ARG A 10 -6.764 -14.475 -5.114 1.00 0.85 H new ATOM 0 HH11 ARG A 10 -9.913 -14.160 -3.594 1.00 1.48 H new ATOM 0 HH12 ARG A 10 -10.751 -14.979 -4.916 1.00 1.48 H new ATOM 0 HH21 ARG A 10 -7.869 -15.421 -6.812 1.00 1.67 H new ATOM 0 HH22 ARG A 10 -9.613 -15.680 -6.705 1.00 1.67 H new ATOM 173 N ARG A 11 -7.961 -9.327 -2.144 1.00 0.18 N ATOM 174 CA ARG A 11 -9.261 -8.658 -1.895 1.00 0.19 C ATOM 175 C ARG A 11 -9.082 -7.438 -0.965 1.00 0.17 C ATOM 176 O ARG A 11 -10.050 -6.957 -0.392 1.00 0.22 O ATOM 177 CB ARG A 11 -10.196 -9.685 -1.246 1.00 0.26 C ATOM 178 CG ARG A 11 -11.651 -9.230 -1.372 1.00 0.31 C ATOM 179 CD ARG A 11 -12.302 -9.262 0.009 1.00 0.35 C ATOM 180 NE ARG A 11 -11.947 -8.009 0.744 1.00 0.34 N ATOM 181 CZ ARG A 11 -12.562 -7.664 1.843 1.00 0.47 C ATOM 182 NH1 ARG A 11 -13.443 -8.447 2.394 1.00 0.59 N ATOM 183 NH2 ARG A 11 -12.284 -6.523 2.394 1.00 0.55 N ATOM 0 H ARG A 11 -7.301 -9.284 -1.367 1.00 0.18 H new ATOM 0 HA ARG A 11 -9.680 -8.296 -2.834 1.00 0.19 H new ATOM 0 HB2 ARG A 11 -10.069 -10.656 -1.724 1.00 0.26 H new ATOM 0 HB3 ARG A 11 -9.936 -9.810 -0.195 1.00 0.26 H new ATOM 0 HG2 ARG A 11 -11.696 -8.223 -1.787 1.00 0.31 H new ATOM 0 HG3 ARG A 11 -12.191 -9.882 -2.058 1.00 0.31 H new ATOM 0 HD2 ARG A 11 -13.384 -9.348 -0.087 1.00 0.35 H new ATOM 0 HD3 ARG A 11 -11.961 -10.135 0.566 1.00 0.35 H new ATOM 0 HE ARG A 11 -11.207 -7.410 0.378 1.00 0.34 H new ATOM 0 HH11 ARG A 11 -13.663 -9.347 1.967 1.00 0.59 H new ATOM 0 HH12 ARG A 11 -13.913 -8.161 3.253 1.00 0.59 H new ATOM 0 HH21 ARG A 11 -11.592 -5.906 1.969 1.00 0.55 H new ATOM 0 HH22 ARG A 11 -12.758 -6.242 3.253 1.00 0.55 H new ATOM 197 N PHE A 12 -7.879 -6.907 -0.798 1.00 0.14 N ATOM 198 CA PHE A 12 -7.753 -5.715 0.109 1.00 0.16 C ATOM 199 C PHE A 12 -6.676 -4.738 -0.371 1.00 0.15 C ATOM 200 O PHE A 12 -5.537 -5.098 -0.602 1.00 0.15 O ATOM 201 CB PHE A 12 -7.475 -6.158 1.561 1.00 0.20 C ATOM 202 CG PHE A 12 -6.075 -6.710 1.725 1.00 0.20 C ATOM 203 CD1 PHE A 12 -5.817 -8.060 1.467 1.00 0.23 C ATOM 204 CD2 PHE A 12 -5.042 -5.872 2.165 1.00 0.26 C ATOM 205 CE1 PHE A 12 -4.527 -8.572 1.645 1.00 0.26 C ATOM 206 CE2 PHE A 12 -3.751 -6.383 2.340 1.00 0.30 C ATOM 207 CZ PHE A 12 -3.494 -7.734 2.082 1.00 0.29 C ATOM 0 H PHE A 12 -7.016 -7.234 -1.233 1.00 0.14 H new ATOM 0 HA PHE A 12 -8.707 -5.188 0.080 1.00 0.16 H new ATOM 0 HB2 PHE A 12 -7.612 -5.310 2.232 1.00 0.20 H new ATOM 0 HB3 PHE A 12 -8.201 -6.916 1.854 1.00 0.20 H new ATOM 0 HD1 PHE A 12 -6.613 -8.707 1.130 1.00 0.23 H new ATOM 0 HD2 PHE A 12 -5.242 -4.831 2.369 1.00 0.26 H new ATOM 0 HE1 PHE A 12 -4.328 -9.615 1.445 1.00 0.26 H new ATOM 0 HE2 PHE A 12 -2.954 -5.735 2.674 1.00 0.30 H new ATOM 0 HZ PHE A 12 -2.499 -8.130 2.220 1.00 0.29 H new ATOM 217 N CYS A 13 -7.050 -3.486 -0.486 1.00 0.17 N ATOM 218 CA CYS A 13 -6.090 -2.420 -0.916 1.00 0.18 C ATOM 219 C CYS A 13 -5.375 -1.914 0.321 1.00 0.18 C ATOM 220 O CYS A 13 -5.983 -1.554 1.312 1.00 0.24 O ATOM 221 CB CYS A 13 -6.837 -1.289 -1.615 1.00 0.23 C ATOM 222 SG CYS A 13 -7.846 -1.993 -2.950 1.00 0.23 S ATOM 0 H CYS A 13 -7.995 -3.153 -0.297 1.00 0.17 H new ATOM 0 HA CYS A 13 -5.365 -2.820 -1.625 1.00 0.18 H new ATOM 0 HB2 CYS A 13 -7.469 -0.758 -0.904 1.00 0.23 H new ATOM 0 HB3 CYS A 13 -6.131 -0.563 -2.018 1.00 0.23 H new ATOM 227 N VAL A 14 -4.076 -1.958 0.280 1.00 0.18 N ATOM 228 CA VAL A 14 -3.268 -1.572 1.450 1.00 0.20 C ATOM 229 C VAL A 14 -2.420 -0.350 1.153 1.00 0.21 C ATOM 230 O VAL A 14 -2.218 0.021 0.017 1.00 0.23 O ATOM 231 CB VAL A 14 -2.366 -2.756 1.775 1.00 0.19 C ATOM 232 CG1 VAL A 14 -1.153 -2.770 0.845 1.00 0.20 C ATOM 233 CG2 VAL A 14 -1.910 -2.683 3.228 1.00 0.23 C ATOM 0 H VAL A 14 -3.536 -2.252 -0.534 1.00 0.18 H new ATOM 0 HA VAL A 14 -3.918 -1.320 2.288 1.00 0.20 H new ATOM 0 HB VAL A 14 -2.931 -3.676 1.627 1.00 0.19 H new ATOM 0 HG11 VAL A 14 -0.517 -3.621 1.089 1.00 0.20 H new ATOM 0 HG12 VAL A 14 -1.488 -2.852 -0.189 1.00 0.20 H new ATOM 0 HG13 VAL A 14 -0.587 -1.847 0.971 1.00 0.20 H new ATOM 0 HG21 VAL A 14 -1.266 -3.534 3.450 1.00 0.23 H new ATOM 0 HG22 VAL A 14 -1.358 -1.757 3.390 1.00 0.23 H new ATOM 0 HG23 VAL A 14 -2.780 -2.706 3.884 1.00 0.23 H new ATOM 243 N CYS A 15 -1.900 0.235 2.189 1.00 0.20 N ATOM 244 CA CYS A 15 -1.014 1.433 2.055 1.00 0.21 C ATOM 245 C CYS A 15 0.086 1.334 3.115 1.00 0.21 C ATOM 246 O CYS A 15 -0.139 1.603 4.281 1.00 0.31 O ATOM 247 CB CYS A 15 -1.829 2.713 2.260 1.00 0.23 C ATOM 248 SG CYS A 15 -1.687 3.754 0.785 1.00 0.26 S ATOM 0 H CYS A 15 -2.052 -0.070 3.150 1.00 0.20 H new ATOM 0 HA CYS A 15 -0.573 1.465 1.059 1.00 0.21 H new ATOM 0 HB2 CYS A 15 -2.874 2.467 2.446 1.00 0.23 H new ATOM 0 HB3 CYS A 15 -1.468 3.252 3.136 1.00 0.23 H new ATOM 253 N VAL A 16 1.260 0.923 2.722 1.00 0.22 N ATOM 254 CA VAL A 16 2.378 0.766 3.704 1.00 0.23 C ATOM 255 C VAL A 16 3.643 1.467 3.178 1.00 0.21 C ATOM 256 O VAL A 16 3.873 1.547 1.984 1.00 0.25 O ATOM 257 CB VAL A 16 2.634 -0.740 3.927 1.00 0.25 C ATOM 258 CG1 VAL A 16 2.432 -1.509 2.620 1.00 0.27 C ATOM 259 CG2 VAL A 16 4.063 -0.973 4.423 1.00 0.32 C ATOM 0 H VAL A 16 1.497 0.687 1.758 1.00 0.22 H new ATOM 0 HA VAL A 16 2.110 1.228 4.654 1.00 0.23 H new ATOM 0 HB VAL A 16 1.927 -1.096 4.677 1.00 0.25 H new ATOM 0 HG11 VAL A 16 2.615 -2.570 2.790 1.00 0.27 H new ATOM 0 HG12 VAL A 16 1.409 -1.369 2.270 1.00 0.27 H new ATOM 0 HG13 VAL A 16 3.127 -1.137 1.868 1.00 0.27 H new ATOM 0 HG21 VAL A 16 4.226 -2.040 4.575 1.00 0.32 H new ATOM 0 HG22 VAL A 16 4.771 -0.600 3.683 1.00 0.32 H new ATOM 0 HG23 VAL A 16 4.212 -0.446 5.365 1.00 0.32 H new ATOM 269 N GLY A 17 4.458 1.983 4.069 1.00 0.20 N ATOM 270 CA GLY A 17 5.707 2.691 3.638 1.00 0.21 C ATOM 271 C GLY A 17 6.937 1.808 3.874 1.00 0.20 C ATOM 272 O GLY A 17 7.933 2.261 4.415 1.00 0.25 O ATOM 0 H GLY A 17 4.312 1.944 5.078 1.00 0.20 H new ATOM 0 HA2 GLY A 17 5.637 2.952 2.582 1.00 0.21 H new ATOM 0 HA3 GLY A 17 5.811 3.625 4.191 1.00 0.21 H new ATOM 276 N ARG A 18 6.889 0.566 3.457 1.00 0.23 N ATOM 277 CA ARG A 18 8.062 -0.345 3.644 1.00 0.29 C ATOM 278 C ARG A 18 9.093 -0.086 2.529 1.00 0.29 C ATOM 279 O ARG A 18 9.072 -0.723 1.490 1.00 0.36 O ATOM 280 CB ARG A 18 7.579 -1.805 3.599 1.00 0.38 C ATOM 281 CG ARG A 18 8.755 -2.755 3.860 1.00 0.42 C ATOM 282 CD ARG A 18 8.801 -3.831 2.770 1.00 0.46 C ATOM 283 NE ARG A 18 9.096 -3.185 1.451 1.00 0.41 N ATOM 284 CZ ARG A 18 9.365 -3.898 0.390 1.00 0.49 C ATOM 285 NH1 ARG A 18 9.443 -5.196 0.454 1.00 0.61 N ATOM 286 NH2 ARG A 18 9.556 -3.297 -0.744 1.00 0.55 N ATOM 0 H ARG A 18 6.085 0.142 2.994 1.00 0.23 H new ATOM 0 HA ARG A 18 8.533 -0.156 4.609 1.00 0.29 H new ATOM 0 HB2 ARG A 18 6.801 -1.962 4.346 1.00 0.38 H new ATOM 0 HB3 ARG A 18 7.136 -2.020 2.627 1.00 0.38 H new ATOM 0 HG2 ARG A 18 9.691 -2.196 3.873 1.00 0.42 H new ATOM 0 HG3 ARG A 18 8.649 -3.220 4.840 1.00 0.42 H new ATOM 0 HD2 ARG A 18 9.566 -4.571 3.005 1.00 0.46 H new ATOM 0 HD3 ARG A 18 7.849 -4.360 2.724 1.00 0.46 H new ATOM 0 HE ARG A 18 9.087 -2.168 1.380 1.00 0.41 H new ATOM 0 HH11 ARG A 18 9.293 -5.673 1.343 1.00 0.61 H new ATOM 0 HH12 ARG A 18 9.654 -5.736 -0.385 1.00 0.61 H new ATOM 0 HH21 ARG A 18 9.495 -2.280 -0.799 1.00 0.55 H new ATOM 0 HH22 ARG A 18 9.767 -3.841 -1.580 1.00 0.55 H new HETATM 300 N NH2 A 19 10.000 0.834 2.697 1.00 0.42 N TER 303 NH2 A 19