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+ -114:sc= 0.0121 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.273 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.692 3.982 1.676 1.00 0.77 N ATOM 2 CA ARG A 1 14.829 4.647 0.651 1.00 0.63 C ATOM 3 C ARG A 1 13.352 4.546 1.071 1.00 0.52 C ATOM 4 O ARG A 1 12.947 3.587 1.702 1.00 0.58 O ATOM 5 CB ARG A 1 15.026 3.960 -0.708 1.00 0.73 C ATOM 6 CG ARG A 1 14.676 4.935 -1.837 1.00 0.82 C ATOM 7 CD ARG A 1 13.886 4.202 -2.925 1.00 0.91 C ATOM 8 NE ARG A 1 12.429 4.229 -2.580 1.00 0.72 N ATOM 9 CZ ARG A 1 11.519 3.862 -3.444 1.00 0.73 C ATOM 10 NH1 ARG A 1 11.854 3.355 -4.592 1.00 0.92 N ATOM 11 NH2 ARG A 1 10.267 4.010 -3.149 1.00 0.63 N ATOM 0 H1 ARG A 1 16.289 4.695 2.142 1.00 0.77 H new ATOM 0 H2 ARG A 1 15.092 3.515 2.385 1.00 0.77 H new ATOM 0 H3 ARG A 1 16.296 3.273 1.214 1.00 0.77 H new ATOM 0 HA ARG A 1 15.108 5.698 0.571 1.00 0.63 H new ATOM 0 HB2 ARG A 1 16.058 3.626 -0.811 1.00 0.73 H new ATOM 0 HB3 ARG A 1 14.396 3.073 -0.772 1.00 0.73 H new ATOM 0 HG2 ARG A 1 14.089 5.765 -1.445 1.00 0.82 H new ATOM 0 HG3 ARG A 1 15.587 5.360 -2.259 1.00 0.82 H new ATOM 0 HD2 ARG A 1 14.051 4.676 -3.893 1.00 0.91 H new ATOM 0 HD3 ARG A 1 14.232 3.172 -3.011 1.00 0.91 H new ATOM 0 HE ARG A 1 12.141 4.540 -1.652 1.00 0.72 H new ATOM 0 HH11 ARG A 1 12.839 3.238 -4.830 1.00 0.92 H new ATOM 0 HH12 ARG A 1 11.132 3.073 -5.255 1.00 0.92 H new ATOM 0 HH21 ARG A 1 9.999 4.410 -2.250 1.00 0.63 H new ATOM 0 HH22 ARG A 1 9.549 3.727 -3.816 1.00 0.63 H new ATOM 27 N GLY A 2 12.551 5.528 0.724 1.00 0.53 N ATOM 28 CA GLY A 2 11.101 5.498 1.097 1.00 0.52 C ATOM 29 C GLY A 2 10.368 4.463 0.240 1.00 0.37 C ATOM 30 O GLY A 2 9.915 4.759 -0.854 1.00 0.45 O ATOM 0 H GLY A 2 12.842 6.351 0.197 1.00 0.53 H new ATOM 0 HA2 GLY A 2 10.993 5.252 2.153 1.00 0.52 H new ATOM 0 HA3 GLY A 2 10.658 6.483 0.952 1.00 0.52 H new ATOM 34 N GLY A 3 10.255 3.250 0.723 1.00 0.32 N ATOM 35 CA GLY A 3 9.555 2.176 -0.054 1.00 0.32 C ATOM 36 C GLY A 3 8.075 2.139 0.337 1.00 0.26 C ATOM 37 O GLY A 3 7.590 1.151 0.859 1.00 0.35 O ATOM 0 H GLY A 3 10.620 2.954 1.629 1.00 0.32 H new ATOM 0 HA2 GLY A 3 9.654 2.364 -1.123 1.00 0.32 H new ATOM 0 HA3 GLY A 3 10.018 1.209 0.144 1.00 0.32 H new ATOM 41 N ARG A 4 7.360 3.210 0.088 1.00 0.23 N ATOM 42 CA ARG A 4 5.904 3.258 0.442 1.00 0.24 C ATOM 43 C ARG A 4 5.050 2.940 -0.792 1.00 0.25 C ATOM 44 O ARG A 4 5.462 3.170 -1.920 1.00 0.30 O ATOM 45 CB ARG A 4 5.550 4.664 0.954 1.00 0.29 C ATOM 46 CG ARG A 4 5.521 5.662 -0.217 1.00 0.33 C ATOM 47 CD ARG A 4 4.080 5.844 -0.717 1.00 0.42 C ATOM 48 NE ARG A 4 3.947 5.239 -2.086 1.00 0.44 N ATOM 49 CZ ARG A 4 3.141 5.748 -2.981 1.00 0.58 C ATOM 50 NH1 ARG A 4 2.327 6.718 -2.681 1.00 0.69 N ATOM 51 NH2 ARG A 4 3.168 5.286 -4.193 1.00 0.66 N ATOM 0 H ARG A 4 7.724 4.058 -0.347 1.00 0.23 H new ATOM 0 HA ARG A 4 5.702 2.519 1.217 1.00 0.24 H new ATOM 0 HB2 ARG A 4 4.580 4.645 1.450 1.00 0.29 H new ATOM 0 HB3 ARG A 4 6.281 4.984 1.696 1.00 0.29 H new ATOM 0 HG2 ARG A 4 5.928 6.622 0.102 1.00 0.33 H new ATOM 0 HG3 ARG A 4 6.153 5.302 -1.028 1.00 0.33 H new ATOM 0 HD2 ARG A 4 3.382 5.369 -0.028 1.00 0.42 H new ATOM 0 HD3 ARG A 4 3.825 6.903 -0.749 1.00 0.42 H new ATOM 0 HE ARG A 4 4.497 4.413 -2.322 1.00 0.44 H new ATOM 0 HH11 ARG A 4 2.310 7.095 -1.733 1.00 0.69 H new ATOM 0 HH12 ARG A 4 1.706 7.101 -3.394 1.00 0.69 H new ATOM 0 HH21 ARG A 4 3.813 4.535 -4.438 1.00 0.66 H new ATOM 0 HH22 ARG A 4 2.544 5.674 -4.901 1.00 0.66 H new ATOM 65 N LEU A 5 3.846 2.456 -0.595 1.00 0.27 N ATOM 66 CA LEU A 5 2.946 2.157 -1.764 1.00 0.34 C ATOM 67 C LEU A 5 1.599 1.600 -1.286 1.00 0.29 C ATOM 68 O LEU A 5 1.430 1.235 -0.134 1.00 0.29 O ATOM 69 CB LEU A 5 3.610 1.134 -2.696 1.00 0.40 C ATOM 70 CG LEU A 5 4.025 -0.079 -1.882 1.00 0.37 C ATOM 71 CD1 LEU A 5 3.764 -1.351 -2.689 1.00 0.50 C ATOM 72 CD2 LEU A 5 5.513 0.002 -1.544 1.00 0.43 C ATOM 0 H LEU A 5 3.445 2.254 0.321 1.00 0.27 H new ATOM 0 HA LEU A 5 2.775 3.089 -2.303 1.00 0.34 H new ATOM 0 HB2 LEU A 5 2.919 0.839 -3.485 1.00 0.40 H new ATOM 0 HB3 LEU A 5 4.479 1.576 -3.183 1.00 0.40 H new ATOM 0 HG LEU A 5 3.445 -0.101 -0.959 1.00 0.37 H new ATOM 0 HD11 LEU A 5 4.062 -2.221 -2.104 1.00 0.50 H new ATOM 0 HD12 LEU A 5 2.702 -1.420 -2.926 1.00 0.50 H new ATOM 0 HD13 LEU A 5 4.341 -1.320 -3.613 1.00 0.50 H new ATOM 0 HD21 LEU A 5 5.802 -0.872 -0.960 1.00 0.43 H new ATOM 0 HD22 LEU A 5 6.094 0.031 -2.466 1.00 0.43 H new ATOM 0 HD23 LEU A 5 5.706 0.905 -0.965 1.00 0.43 H new ATOM 84 N CYS A 6 0.644 1.524 -2.181 1.00 0.32 N ATOM 85 CA CYS A 6 -0.697 0.981 -1.817 1.00 0.30 C ATOM 86 C CYS A 6 -1.090 -0.099 -2.832 1.00 0.29 C ATOM 87 O CYS A 6 -1.075 0.135 -4.027 1.00 0.33 O ATOM 88 CB CYS A 6 -1.737 2.109 -1.823 1.00 0.35 C ATOM 89 SG CYS A 6 -2.772 1.992 -0.341 1.00 0.38 S ATOM 0 H CYS A 6 0.739 1.817 -3.153 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.658 0.547 -0.818 1.00 0.30 H new ATOM 0 HB2 CYS A 6 -1.237 3.077 -1.854 1.00 0.35 H new ATOM 0 HB3 CYS A 6 -2.356 2.041 -2.717 1.00 0.35 H new ATOM 94 N TYR A 7 -1.412 -1.286 -2.372 1.00 0.28 N ATOM 95 CA TYR A 7 -1.770 -2.384 -3.333 1.00 0.29 C ATOM 96 C TYR A 7 -3.068 -3.074 -2.932 1.00 0.23 C ATOM 97 O TYR A 7 -3.367 -3.238 -1.767 1.00 0.26 O ATOM 98 CB TYR A 7 -0.662 -3.455 -3.392 1.00 0.34 C ATOM 99 CG TYR A 7 0.193 -3.450 -2.148 1.00 0.30 C ATOM 100 CD1 TYR A 7 0.971 -2.333 -1.834 1.00 0.32 C ATOM 101 CD2 TYR A 7 0.215 -4.572 -1.316 1.00 0.32 C ATOM 102 CE1 TYR A 7 1.764 -2.331 -0.688 1.00 0.33 C ATOM 103 CE2 TYR A 7 1.013 -4.572 -0.168 1.00 0.33 C ATOM 104 CZ TYR A 7 1.787 -3.451 0.147 1.00 0.32 C ATOM 105 OH TYR A 7 2.572 -3.453 1.277 1.00 0.37 O ATOM 0 H TYR A 7 -1.443 -1.542 -1.385 1.00 0.28 H new ATOM 0 HA TYR A 7 -1.888 -1.914 -4.309 1.00 0.29 H new ATOM 0 HB2 TYR A 7 -1.114 -4.439 -3.518 1.00 0.34 H new ATOM 0 HB3 TYR A 7 -0.034 -3.279 -4.265 1.00 0.34 H new ATOM 0 HD1 TYR A 7 0.958 -1.469 -2.481 1.00 0.32 H new ATOM 0 HD2 TYR A 7 -0.383 -5.438 -1.559 1.00 0.32 H new ATOM 0 HE1 TYR A 7 2.361 -1.464 -0.445 1.00 0.33 H new ATOM 0 HE2 TYR A 7 1.032 -5.439 0.476 1.00 0.33 H new ATOM 0 HH TYR A 7 2.470 -4.308 1.745 1.00 0.37 H new ATOM 115 N CYS A 8 -3.812 -3.520 -3.912 1.00 0.19 N ATOM 116 CA CYS A 8 -5.084 -4.254 -3.637 1.00 0.17 C ATOM 117 C CYS A 8 -4.808 -5.748 -3.780 1.00 0.19 C ATOM 118 O CYS A 8 -4.903 -6.317 -4.854 1.00 0.31 O ATOM 119 CB CYS A 8 -6.182 -3.800 -4.605 1.00 0.24 C ATOM 120 SG CYS A 8 -7.413 -2.827 -3.696 1.00 0.32 S ATOM 0 H CYS A 8 -3.590 -3.406 -4.901 1.00 0.19 H new ATOM 0 HA CYS A 8 -5.435 -4.041 -2.627 1.00 0.17 H new ATOM 0 HB2 CYS A 8 -5.751 -3.203 -5.409 1.00 0.24 H new ATOM 0 HB3 CYS A 8 -6.655 -4.665 -5.069 1.00 0.24 H new ATOM 125 N ARG A 9 -4.452 -6.374 -2.691 1.00 0.17 N ATOM 126 CA ARG A 9 -4.140 -7.827 -2.705 1.00 0.24 C ATOM 127 C ARG A 9 -4.990 -8.530 -1.644 1.00 0.22 C ATOM 128 O ARG A 9 -5.438 -7.922 -0.690 1.00 0.20 O ATOM 129 CB ARG A 9 -2.653 -8.032 -2.394 1.00 0.29 C ATOM 130 CG ARG A 9 -1.803 -7.494 -3.551 1.00 0.40 C ATOM 131 CD ARG A 9 -0.334 -7.851 -3.310 1.00 0.53 C ATOM 132 NE ARG A 9 0.533 -7.107 -4.279 1.00 0.50 N ATOM 133 CZ ARG A 9 0.787 -7.586 -5.470 1.00 0.65 C ATOM 134 NH1 ARG A 9 0.198 -8.662 -5.900 1.00 1.00 N ATOM 135 NH2 ARG A 9 1.652 -6.988 -6.228 1.00 0.76 N ATOM 0 H ARG A 9 -4.364 -5.929 -1.777 1.00 0.17 H new ATOM 0 HA ARG A 9 -4.362 -8.244 -3.687 1.00 0.24 H new ATOM 0 HB2 ARG A 9 -2.391 -7.519 -1.469 1.00 0.29 H new ATOM 0 HB3 ARG A 9 -2.447 -9.091 -2.240 1.00 0.29 H new ATOM 0 HG2 ARG A 9 -2.142 -7.920 -4.495 1.00 0.40 H new ATOM 0 HG3 ARG A 9 -1.918 -6.413 -3.630 1.00 0.40 H new ATOM 0 HD2 ARG A 9 -0.052 -7.599 -2.288 1.00 0.53 H new ATOM 0 HD3 ARG A 9 -0.187 -8.925 -3.426 1.00 0.53 H new ATOM 0 HE ARG A 9 0.933 -6.210 -4.005 1.00 0.50 H new ATOM 0 HH11 ARG A 9 -0.474 -9.147 -5.306 1.00 1.00 H new ATOM 0 HH12 ARG A 9 0.408 -9.021 -6.831 1.00 1.00 H new ATOM 0 HH21 ARG A 9 2.129 -6.150 -5.895 1.00 0.76 H new ATOM 0 HH22 ARG A 9 1.856 -7.355 -7.158 1.00 0.76 H new ATOM 149 N ARG A 10 -5.234 -9.801 -1.824 1.00 0.29 N ATOM 150 CA ARG A 10 -6.072 -10.575 -0.855 1.00 0.31 C ATOM 151 C ARG A 10 -7.470 -9.938 -0.763 1.00 0.25 C ATOM 152 O ARG A 10 -8.178 -10.114 0.213 1.00 0.28 O ATOM 153 CB ARG A 10 -5.397 -10.586 0.523 1.00 0.36 C ATOM 154 CG ARG A 10 -4.380 -11.731 0.592 1.00 0.48 C ATOM 155 CD ARG A 10 -2.992 -11.199 0.224 1.00 0.76 C ATOM 156 NE ARG A 10 -1.989 -12.311 0.275 1.00 0.92 N ATOM 157 CZ ARG A 10 -1.462 -12.700 1.408 1.00 0.93 C ATOM 158 NH1 ARG A 10 -1.879 -12.216 2.541 1.00 0.94 N ATOM 159 NH2 ARG A 10 -0.502 -13.574 1.402 1.00 1.10 N ATOM 0 H ARG A 10 -4.884 -10.345 -2.612 1.00 0.29 H new ATOM 0 HA ARG A 10 -6.174 -11.604 -1.201 1.00 0.31 H new ATOM 0 HB2 ARG A 10 -4.899 -9.633 0.702 1.00 0.36 H new ATOM 0 HB3 ARG A 10 -6.147 -10.705 1.305 1.00 0.36 H new ATOM 0 HG2 ARG A 10 -4.364 -12.158 1.595 1.00 0.48 H new ATOM 0 HG3 ARG A 10 -4.668 -12.530 -0.091 1.00 0.48 H new ATOM 0 HD2 ARG A 10 -3.013 -10.763 -0.775 1.00 0.76 H new ATOM 0 HD3 ARG A 10 -2.703 -10.405 0.913 1.00 0.76 H new ATOM 0 HE ARG A 10 -1.711 -12.774 -0.590 1.00 0.92 H new ATOM 0 HH11 ARG A 10 -2.627 -11.523 2.555 1.00 0.94 H new ATOM 0 HH12 ARG A 10 -1.458 -12.530 3.415 1.00 0.94 H new ATOM 0 HH21 ARG A 10 -0.163 -13.953 0.518 1.00 1.10 H new ATOM 0 HH22 ARG A 10 -0.087 -13.882 2.281 1.00 1.10 H new ATOM 173 N ARG A 11 -7.860 -9.204 -1.792 1.00 0.24 N ATOM 174 CA ARG A 11 -9.203 -8.543 -1.825 1.00 0.25 C ATOM 175 C ARG A 11 -9.184 -7.220 -1.035 1.00 0.23 C ATOM 176 O ARG A 11 -10.223 -6.729 -0.621 1.00 0.32 O ATOM 177 CB ARG A 11 -10.269 -9.496 -1.247 1.00 0.30 C ATOM 178 CG ARG A 11 -11.445 -9.633 -2.229 1.00 0.43 C ATOM 179 CD ARG A 11 -12.374 -8.412 -2.135 1.00 0.53 C ATOM 180 NE ARG A 11 -12.338 -7.842 -0.749 1.00 0.54 N ATOM 181 CZ ARG A 11 -13.208 -8.190 0.161 1.00 0.62 C ATOM 182 NH1 ARG A 11 -14.067 -9.141 -0.058 1.00 0.67 N ATOM 183 NH2 ARG A 11 -13.214 -7.570 1.299 1.00 0.79 N ATOM 0 H ARG A 11 -7.289 -9.037 -2.620 1.00 0.24 H new ATOM 0 HA ARG A 11 -9.452 -8.314 -2.861 1.00 0.25 H new ATOM 0 HB2 ARG A 11 -9.828 -10.475 -1.057 1.00 0.30 H new ATOM 0 HB3 ARG A 11 -10.627 -9.116 -0.290 1.00 0.30 H new ATOM 0 HG2 ARG A 11 -11.067 -9.731 -3.246 1.00 0.43 H new ATOM 0 HG3 ARG A 11 -12.006 -10.541 -2.009 1.00 0.43 H new ATOM 0 HD2 ARG A 11 -12.066 -7.655 -2.856 1.00 0.53 H new ATOM 0 HD3 ARG A 11 -13.393 -8.700 -2.391 1.00 0.53 H new ATOM 0 HE ARG A 11 -11.614 -7.164 -0.510 1.00 0.54 H new ATOM 0 HH11 ARG A 11 -14.069 -9.630 -0.953 1.00 0.67 H new ATOM 0 HH12 ARG A 11 -14.739 -9.398 0.665 1.00 0.67 H new ATOM 0 HH21 ARG A 11 -12.545 -6.821 1.475 1.00 0.79 H new ATOM 0 HH22 ARG A 11 -13.888 -7.831 2.019 1.00 0.79 H new ATOM 197 N PHE A 12 -8.034 -6.612 -0.834 1.00 0.18 N ATOM 198 CA PHE A 12 -8.026 -5.318 -0.090 1.00 0.24 C ATOM 199 C PHE A 12 -6.837 -4.447 -0.500 1.00 0.20 C ATOM 200 O PHE A 12 -5.751 -4.925 -0.780 1.00 0.17 O ATOM 201 CB PHE A 12 -7.999 -5.564 1.429 1.00 0.32 C ATOM 202 CG PHE A 12 -6.763 -6.332 1.841 1.00 0.30 C ATOM 203 CD1 PHE A 12 -5.537 -5.671 1.951 1.00 0.29 C ATOM 204 CD2 PHE A 12 -6.853 -7.696 2.135 1.00 0.39 C ATOM 205 CE1 PHE A 12 -4.395 -6.373 2.354 1.00 0.35 C ATOM 206 CE2 PHE A 12 -5.710 -8.400 2.535 1.00 0.45 C ATOM 207 CZ PHE A 12 -4.480 -7.737 2.645 1.00 0.42 C ATOM 0 H PHE A 12 -7.124 -6.950 -1.147 1.00 0.18 H new ATOM 0 HA PHE A 12 -8.943 -4.787 -0.346 1.00 0.24 H new ATOM 0 HB2 PHE A 12 -8.028 -4.609 1.954 1.00 0.32 H new ATOM 0 HB3 PHE A 12 -8.889 -6.118 1.725 1.00 0.32 H new ATOM 0 HD1 PHE A 12 -5.470 -4.617 1.725 1.00 0.29 H new ATOM 0 HD2 PHE A 12 -7.802 -8.206 2.054 1.00 0.39 H new ATOM 0 HE1 PHE A 12 -3.448 -5.860 2.440 1.00 0.35 H new ATOM 0 HE2 PHE A 12 -5.777 -9.454 2.759 1.00 0.45 H new ATOM 0 HZ PHE A 12 -3.599 -8.280 2.954 1.00 0.42 H new ATOM 217 N CYS A 13 -7.051 -3.161 -0.508 1.00 0.24 N ATOM 218 CA CYS A 13 -5.962 -2.200 -0.860 1.00 0.24 C ATOM 219 C CYS A 13 -5.208 -1.863 0.413 1.00 0.26 C ATOM 220 O CYS A 13 -5.782 -1.466 1.410 1.00 0.33 O ATOM 221 CB CYS A 13 -6.539 -0.932 -1.480 1.00 0.32 C ATOM 222 SG CYS A 13 -6.485 -1.075 -3.288 1.00 0.38 S ATOM 0 H CYS A 13 -7.946 -2.727 -0.283 1.00 0.24 H new ATOM 0 HA CYS A 13 -5.292 -2.650 -1.593 1.00 0.24 H new ATOM 0 HB2 CYS A 13 -7.566 -0.784 -1.145 1.00 0.32 H new ATOM 0 HB3 CYS A 13 -5.969 -0.062 -1.155 1.00 0.32 H new ATOM 227 N VAL A 14 -3.926 -2.061 0.388 1.00 0.28 N ATOM 228 CA VAL A 14 -3.100 -1.812 1.592 1.00 0.32 C ATOM 229 C VAL A 14 -2.094 -0.715 1.320 1.00 0.30 C ATOM 230 O VAL A 14 -1.457 -0.688 0.289 1.00 0.41 O ATOM 231 CB VAL A 14 -2.382 -3.103 1.958 1.00 0.35 C ATOM 232 CG1 VAL A 14 -1.812 -3.767 0.707 1.00 0.46 C ATOM 233 CG2 VAL A 14 -1.260 -2.826 2.956 1.00 0.66 C ATOM 0 H VAL A 14 -3.408 -2.389 -0.427 1.00 0.28 H new ATOM 0 HA VAL A 14 -3.736 -1.492 2.418 1.00 0.32 H new ATOM 0 HB VAL A 14 -3.104 -3.777 2.419 1.00 0.35 H new ATOM 0 HG11 VAL A 14 -1.301 -4.689 0.985 1.00 0.46 H new ATOM 0 HG12 VAL A 14 -2.623 -3.995 0.015 1.00 0.46 H new ATOM 0 HG13 VAL A 14 -1.104 -3.091 0.227 1.00 0.46 H new ATOM 0 HG21 VAL A 14 -0.757 -3.760 3.207 1.00 0.66 H new ATOM 0 HG22 VAL A 14 -0.542 -2.135 2.514 1.00 0.66 H new ATOM 0 HG23 VAL A 14 -1.678 -2.385 3.861 1.00 0.66 H new ATOM 243 N CYS A 15 -1.947 0.171 2.256 1.00 0.25 N ATOM 244 CA CYS A 15 -0.975 1.299 2.096 1.00 0.25 C ATOM 245 C CYS A 15 0.212 1.086 3.036 1.00 0.25 C ATOM 246 O CYS A 15 0.054 0.995 4.240 1.00 0.36 O ATOM 247 CB CYS A 15 -1.670 2.626 2.415 1.00 0.29 C ATOM 248 SG CYS A 15 -2.093 3.465 0.865 1.00 0.41 S ATOM 0 H CYS A 15 -2.460 0.169 3.137 1.00 0.25 H new ATOM 0 HA CYS A 15 -0.614 1.328 1.068 1.00 0.25 H new ATOM 0 HB2 CYS A 15 -2.570 2.447 3.003 1.00 0.29 H new ATOM 0 HB3 CYS A 15 -1.016 3.257 3.017 1.00 0.29 H new ATOM 253 N VAL A 16 1.395 0.991 2.487 1.00 0.26 N ATOM 254 CA VAL A 16 2.608 0.762 3.334 1.00 0.28 C ATOM 255 C VAL A 16 3.627 1.893 3.142 1.00 0.25 C ATOM 256 O VAL A 16 3.675 2.541 2.110 1.00 0.29 O ATOM 257 CB VAL A 16 3.242 -0.581 2.946 1.00 0.33 C ATOM 258 CG1 VAL A 16 3.586 -0.587 1.454 1.00 0.38 C ATOM 259 CG2 VAL A 16 4.521 -0.810 3.753 1.00 0.41 C ATOM 0 H VAL A 16 1.576 1.062 1.486 1.00 0.26 H new ATOM 0 HA VAL A 16 2.311 0.745 4.383 1.00 0.28 H new ATOM 0 HB VAL A 16 2.528 -1.376 3.160 1.00 0.33 H new ATOM 0 HG11 VAL A 16 4.035 -1.544 1.188 1.00 0.38 H new ATOM 0 HG12 VAL A 16 2.677 -0.438 0.871 1.00 0.38 H new ATOM 0 HG13 VAL A 16 4.291 0.217 1.240 1.00 0.38 H new ATOM 0 HG21 VAL A 16 4.963 -1.765 3.471 1.00 0.41 H new ATOM 0 HG22 VAL A 16 5.229 -0.007 3.548 1.00 0.41 H new ATOM 0 HG23 VAL A 16 4.283 -0.821 4.817 1.00 0.41 H new ATOM 269 N GLY A 17 4.447 2.115 4.142 1.00 0.30 N ATOM 270 CA GLY A 17 5.496 3.185 4.065 1.00 0.31 C ATOM 271 C GLY A 17 6.868 2.551 3.802 1.00 0.28 C ATOM 272 O GLY A 17 7.706 3.127 3.133 1.00 0.29 O ATOM 0 H GLY A 17 4.435 1.595 5.019 1.00 0.30 H new ATOM 0 HA2 GLY A 17 5.252 3.889 3.269 1.00 0.31 H new ATOM 0 HA3 GLY A 17 5.520 3.751 4.996 1.00 0.31 H new ATOM 276 N ARG A 18 7.101 1.369 4.326 1.00 0.34 N ATOM 277 CA ARG A 18 8.413 0.680 4.113 1.00 0.37 C ATOM 278 C ARG A 18 8.168 -0.752 3.592 1.00 0.42 C ATOM 279 O ARG A 18 8.268 -1.719 4.325 1.00 0.54 O ATOM 280 CB ARG A 18 9.197 0.653 5.432 1.00 0.49 C ATOM 281 CG ARG A 18 8.306 0.141 6.565 1.00 0.64 C ATOM 282 CD ARG A 18 9.057 -0.937 7.337 1.00 0.72 C ATOM 283 NE ARG A 18 8.906 -2.245 6.628 1.00 0.77 N ATOM 284 CZ ARG A 18 9.165 -3.374 7.234 1.00 0.97 C ATOM 285 NH1 ARG A 18 9.665 -3.382 8.435 1.00 1.08 N ATOM 286 NH2 ARG A 18 8.921 -4.499 6.636 1.00 1.14 N ATOM 0 H ARG A 18 6.433 0.850 4.896 1.00 0.34 H new ATOM 0 HA ARG A 18 8.999 1.222 3.371 1.00 0.37 H new ATOM 0 HB2 ARG A 18 10.073 0.012 5.330 1.00 0.49 H new ATOM 0 HB3 ARG A 18 9.560 1.653 5.668 1.00 0.49 H new ATOM 0 HG2 ARG A 18 8.034 0.961 7.230 1.00 0.64 H new ATOM 0 HG3 ARG A 18 7.378 -0.263 6.161 1.00 0.64 H new ATOM 0 HD2 ARG A 18 10.112 -0.674 7.420 1.00 0.72 H new ATOM 0 HD3 ARG A 18 8.667 -1.013 8.352 1.00 0.72 H new ATOM 0 HE ARG A 18 8.596 -2.256 5.656 1.00 0.77 H new ATOM 0 HH11 ARG A 18 9.859 -2.502 8.913 1.00 1.08 H new ATOM 0 HH12 ARG A 18 9.863 -4.268 8.899 1.00 1.08 H new ATOM 0 HH21 ARG A 18 8.528 -4.502 5.695 1.00 1.14 H new ATOM 0 HH22 ARG A 18 9.122 -5.381 7.107 1.00 1.14 H new HETATM 300 N NH2 A 19 7.847 -0.930 2.344 1.00 0.45 N TER 303 NH2 A 19