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+ 126:sc= 0.0889 (180deg=-0.059) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 13.089 7.358 -6.309 1.00 1.38 N ATOM 2 CA ARG A 1 11.684 7.702 -5.920 1.00 1.17 C ATOM 3 C ARG A 1 11.499 7.511 -4.406 1.00 0.94 C ATOM 4 O ARG A 1 12.274 6.830 -3.761 1.00 0.94 O ATOM 5 CB ARG A 1 10.700 6.798 -6.680 1.00 1.10 C ATOM 6 CG ARG A 1 10.900 5.332 -6.269 1.00 0.98 C ATOM 7 CD ARG A 1 9.569 4.583 -6.379 1.00 0.88 C ATOM 8 NE ARG A 1 8.850 4.646 -5.068 1.00 0.72 N ATOM 9 CZ ARG A 1 7.758 3.959 -4.862 1.00 0.65 C ATOM 10 NH1 ARG A 1 7.314 3.125 -5.754 1.00 0.79 N ATOM 11 NH2 ARG A 1 7.106 4.120 -3.753 1.00 0.51 N ATOM 0 H1 ARG A 1 13.075 6.649 -7.070 1.00 1.38 H new ATOM 0 H2 ARG A 1 13.577 8.214 -6.642 1.00 1.38 H new ATOM 0 H3 ARG A 1 13.592 6.971 -5.485 1.00 1.38 H new ATOM 0 HA ARG A 1 11.488 8.743 -6.175 1.00 1.17 H new ATOM 0 HB2 ARG A 1 9.676 7.106 -6.470 1.00 1.10 H new ATOM 0 HB3 ARG A 1 10.851 6.906 -7.754 1.00 1.10 H new ATOM 0 HG2 ARG A 1 11.647 4.863 -6.909 1.00 0.98 H new ATOM 0 HG3 ARG A 1 11.276 5.278 -5.247 1.00 0.98 H new ATOM 0 HD2 ARG A 1 8.955 5.025 -7.164 1.00 0.88 H new ATOM 0 HD3 ARG A 1 9.746 3.545 -6.659 1.00 0.88 H new ATOM 0 HE ARG A 1 9.219 5.236 -4.322 1.00 0.72 H new ATOM 0 HH11 ARG A 1 7.820 2.999 -6.631 1.00 0.79 H new ATOM 0 HH12 ARG A 1 6.460 2.596 -5.577 1.00 0.79 H new ATOM 0 HH21 ARG A 1 7.447 4.778 -3.052 1.00 0.51 H new ATOM 0 HH22 ARG A 1 6.252 3.589 -3.582 1.00 0.51 H new ATOM 27 N GLY A 2 10.475 8.108 -3.841 1.00 0.83 N ATOM 28 CA GLY A 2 10.225 7.965 -2.369 1.00 0.67 C ATOM 29 C GLY A 2 9.686 6.562 -2.058 1.00 0.52 C ATOM 30 O GLY A 2 9.357 5.797 -2.951 1.00 0.56 O ATOM 0 H GLY A 2 9.800 8.690 -4.337 1.00 0.83 H new ATOM 0 HA2 GLY A 2 11.149 8.138 -1.817 1.00 0.67 H new ATOM 0 HA3 GLY A 2 9.510 8.719 -2.039 1.00 0.67 H new ATOM 34 N GLY A 3 9.595 6.221 -0.793 1.00 0.41 N ATOM 35 CA GLY A 3 9.079 4.868 -0.401 1.00 0.30 C ATOM 36 C GLY A 3 7.553 4.818 -0.551 1.00 0.23 C ATOM 37 O GLY A 3 7.008 5.293 -1.530 1.00 0.27 O ATOM 0 H GLY A 3 9.857 6.823 -0.013 1.00 0.41 H new ATOM 0 HA2 GLY A 3 9.538 4.101 -1.025 1.00 0.30 H new ATOM 0 HA3 GLY A 3 9.358 4.649 0.630 1.00 0.30 H new ATOM 41 N ARG A 4 6.871 4.243 0.416 1.00 0.19 N ATOM 42 CA ARG A 4 5.382 4.136 0.377 1.00 0.18 C ATOM 43 C ARG A 4 4.916 3.168 -0.724 1.00 0.18 C ATOM 44 O ARG A 4 5.410 3.169 -1.843 1.00 0.24 O ATOM 45 CB ARG A 4 4.762 5.515 0.154 1.00 0.23 C ATOM 46 CG ARG A 4 3.242 5.411 0.243 1.00 0.34 C ATOM 47 CD ARG A 4 2.748 6.149 1.488 1.00 0.43 C ATOM 48 NE ARG A 4 2.702 5.192 2.636 1.00 0.39 N ATOM 49 CZ ARG A 4 2.091 5.506 3.751 1.00 0.50 C ATOM 50 NH1 ARG A 4 1.612 6.703 3.932 1.00 0.63 N ATOM 51 NH2 ARG A 4 1.945 4.614 4.683 1.00 0.56 N ATOM 0 H ARG A 4 7.299 3.836 1.247 1.00 0.19 H new ATOM 0 HA ARG A 4 5.051 3.740 1.337 1.00 0.18 H new ATOM 0 HB2 ARG A 4 5.133 6.217 0.900 1.00 0.23 H new ATOM 0 HB3 ARG A 4 5.054 5.903 -0.822 1.00 0.23 H new ATOM 0 HG2 ARG A 4 2.786 5.838 -0.650 1.00 0.34 H new ATOM 0 HG3 ARG A 4 2.941 4.364 0.285 1.00 0.34 H new ATOM 0 HD2 ARG A 4 3.411 6.983 1.719 1.00 0.43 H new ATOM 0 HD3 ARG A 4 1.758 6.569 1.309 1.00 0.43 H new ATOM 0 HE ARG A 4 3.153 4.281 2.549 1.00 0.39 H new ATOM 0 HH11 ARG A 4 1.711 7.408 3.201 1.00 0.63 H new ATOM 0 HH12 ARG A 4 1.138 6.936 4.805 1.00 0.63 H new ATOM 0 HH21 ARG A 4 2.306 3.670 4.546 1.00 0.56 H new ATOM 0 HH22 ARG A 4 1.469 4.857 5.552 1.00 0.56 H new ATOM 65 N LEU A 5 3.949 2.353 -0.398 1.00 0.22 N ATOM 66 CA LEU A 5 3.392 1.374 -1.381 1.00 0.26 C ATOM 67 C LEU A 5 1.919 1.139 -1.069 1.00 0.26 C ATOM 68 O LEU A 5 1.493 1.233 0.067 1.00 0.26 O ATOM 69 CB LEU A 5 4.128 0.037 -1.280 1.00 0.29 C ATOM 70 CG LEU A 5 4.213 -0.363 0.185 1.00 0.28 C ATOM 71 CD1 LEU A 5 4.228 -1.885 0.306 1.00 0.38 C ATOM 72 CD2 LEU A 5 5.495 0.206 0.802 1.00 0.30 C ATOM 0 H LEU A 5 3.513 2.323 0.524 1.00 0.22 H new ATOM 0 HA LEU A 5 3.514 1.778 -2.386 1.00 0.26 H new ATOM 0 HB2 LEU A 5 3.602 -0.728 -1.851 1.00 0.29 H new ATOM 0 HB3 LEU A 5 5.127 0.122 -1.707 1.00 0.29 H new ATOM 0 HG LEU A 5 3.346 0.034 0.713 1.00 0.28 H new ATOM 0 HD11 LEU A 5 4.289 -2.166 1.357 1.00 0.38 H new ATOM 0 HD12 LEU A 5 3.315 -2.293 -0.126 1.00 0.38 H new ATOM 0 HD13 LEU A 5 5.091 -2.284 -0.227 1.00 0.38 H new ATOM 0 HD21 LEU A 5 5.553 -0.082 1.852 1.00 0.30 H new ATOM 0 HD22 LEU A 5 6.361 -0.187 0.269 1.00 0.30 H new ATOM 0 HD23 LEU A 5 5.485 1.293 0.725 1.00 0.30 H new ATOM 84 N CYS A 6 1.154 0.812 -2.065 1.00 0.31 N ATOM 85 CA CYS A 6 -0.295 0.538 -1.854 1.00 0.34 C ATOM 86 C CYS A 6 -0.759 -0.468 -2.908 1.00 0.40 C ATOM 87 O CYS A 6 -0.520 -0.288 -4.088 1.00 0.49 O ATOM 88 CB CYS A 6 -1.108 1.833 -1.987 1.00 0.38 C ATOM 89 SG CYS A 6 -0.651 2.989 -0.670 1.00 0.37 S ATOM 0 H CYS A 6 1.471 0.721 -3.030 1.00 0.31 H new ATOM 0 HA CYS A 6 -0.447 0.135 -0.853 1.00 0.34 H new ATOM 0 HB2 CYS A 6 -0.926 2.288 -2.961 1.00 0.38 H new ATOM 0 HB3 CYS A 6 -2.174 1.610 -1.933 1.00 0.38 H new ATOM 94 N TYR A 7 -1.404 -1.530 -2.499 1.00 0.38 N ATOM 95 CA TYR A 7 -1.863 -2.551 -3.494 1.00 0.46 C ATOM 96 C TYR A 7 -3.241 -3.092 -3.116 1.00 0.39 C ATOM 97 O TYR A 7 -3.577 -3.213 -1.950 1.00 0.32 O ATOM 98 CB TYR A 7 -0.865 -3.720 -3.555 1.00 0.52 C ATOM 99 CG TYR A 7 -0.189 -3.917 -2.218 1.00 0.44 C ATOM 100 CD1 TYR A 7 -0.902 -4.460 -1.146 1.00 0.40 C ATOM 101 CD2 TYR A 7 1.151 -3.558 -2.059 1.00 0.48 C ATOM 102 CE1 TYR A 7 -0.271 -4.644 0.088 1.00 0.42 C ATOM 103 CE2 TYR A 7 1.780 -3.741 -0.824 1.00 0.47 C ATOM 104 CZ TYR A 7 1.068 -4.285 0.250 1.00 0.44 C ATOM 105 OH TYR A 7 1.687 -4.466 1.468 1.00 0.52 O ATOM 0 H TYR A 7 -1.633 -1.736 -1.526 1.00 0.38 H new ATOM 0 HA TYR A 7 -1.923 -2.068 -4.469 1.00 0.46 H new ATOM 0 HB2 TYR A 7 -1.385 -4.634 -3.843 1.00 0.52 H new ATOM 0 HB3 TYR A 7 -0.115 -3.525 -4.322 1.00 0.52 H new ATOM 0 HD1 TYR A 7 -1.938 -4.737 -1.270 1.00 0.40 H new ATOM 0 HD2 TYR A 7 1.701 -3.139 -2.889 1.00 0.48 H new ATOM 0 HE1 TYR A 7 -0.821 -5.065 0.917 1.00 0.42 H new ATOM 0 HE2 TYR A 7 2.816 -3.462 -0.699 1.00 0.47 H new ATOM 0 HH TYR A 7 2.618 -4.166 1.410 1.00 0.52 H new ATOM 115 N CYS A 8 -4.032 -3.440 -4.101 1.00 0.44 N ATOM 116 CA CYS A 8 -5.384 -3.999 -3.816 1.00 0.39 C ATOM 117 C CYS A 8 -5.296 -5.516 -3.766 1.00 0.35 C ATOM 118 O CYS A 8 -5.036 -6.176 -4.759 1.00 0.47 O ATOM 119 CB CYS A 8 -6.392 -3.548 -4.875 1.00 0.53 C ATOM 120 SG CYS A 8 -7.473 -2.283 -4.152 1.00 0.63 S ATOM 0 H CYS A 8 -3.797 -3.360 -5.090 1.00 0.44 H new ATOM 0 HA CYS A 8 -5.731 -3.627 -2.852 1.00 0.39 H new ATOM 0 HB2 CYS A 8 -5.872 -3.147 -5.745 1.00 0.53 H new ATOM 0 HB3 CYS A 8 -6.982 -4.397 -5.220 1.00 0.53 H new ATOM 125 N ARG A 9 -5.499 -6.068 -2.602 1.00 0.25 N ATOM 126 CA ARG A 9 -5.432 -7.541 -2.440 1.00 0.32 C ATOM 127 C ARG A 9 -6.819 -8.133 -2.689 1.00 0.29 C ATOM 128 O ARG A 9 -7.800 -7.421 -2.829 1.00 0.24 O ATOM 129 CB ARG A 9 -4.950 -7.879 -1.023 1.00 0.36 C ATOM 130 CG ARG A 9 -3.544 -8.491 -1.087 1.00 0.55 C ATOM 131 CD ARG A 9 -2.526 -7.411 -1.475 1.00 0.59 C ATOM 132 NE ARG A 9 -2.566 -7.200 -2.958 1.00 0.58 N ATOM 133 CZ ARG A 9 -1.991 -8.035 -3.784 1.00 0.73 C ATOM 134 NH1 ARG A 9 -1.262 -9.016 -3.341 1.00 0.89 N ATOM 135 NH2 ARG A 9 -2.167 -7.893 -5.062 1.00 0.93 N ATOM 0 H ARG A 9 -5.711 -5.552 -1.748 1.00 0.25 H new ATOM 0 HA ARG A 9 -4.729 -7.965 -3.157 1.00 0.32 H new ATOM 0 HB2 ARG A 9 -4.938 -6.979 -0.408 1.00 0.36 H new ATOM 0 HB3 ARG A 9 -5.640 -8.578 -0.551 1.00 0.36 H new ATOM 0 HG2 ARG A 9 -3.281 -8.922 -0.121 1.00 0.55 H new ATOM 0 HG3 ARG A 9 -3.523 -9.302 -1.815 1.00 0.55 H new ATOM 0 HD2 ARG A 9 -2.753 -6.479 -0.958 1.00 0.59 H new ATOM 0 HD3 ARG A 9 -1.525 -7.711 -1.166 1.00 0.59 H new ATOM 0 HE ARG A 9 -3.053 -6.386 -3.332 1.00 0.58 H new ATOM 0 HH11 ARG A 9 -1.132 -9.142 -2.337 1.00 0.89 H new ATOM 0 HH12 ARG A 9 -0.820 -9.659 -3.997 1.00 0.89 H new ATOM 0 HH21 ARG A 9 -2.750 -7.134 -5.415 1.00 0.93 H new ATOM 0 HH22 ARG A 9 -1.722 -8.540 -5.713 1.00 0.93 H new ATOM 149 N ARG A 10 -6.894 -9.434 -2.742 1.00 0.40 N ATOM 150 CA ARG A 10 -8.190 -10.143 -2.999 1.00 0.41 C ATOM 151 C ARG A 10 -9.320 -9.603 -2.122 1.00 0.24 C ATOM 152 O ARG A 10 -10.487 -9.779 -2.436 1.00 0.26 O ATOM 153 CB ARG A 10 -8.010 -11.632 -2.707 1.00 0.60 C ATOM 154 CG ARG A 10 -8.465 -12.459 -3.915 1.00 0.74 C ATOM 155 CD ARG A 10 -9.976 -12.301 -4.118 1.00 0.66 C ATOM 156 NE ARG A 10 -10.694 -13.383 -3.369 1.00 0.74 N ATOM 157 CZ ARG A 10 -11.578 -13.120 -2.436 1.00 0.73 C ATOM 158 NH1 ARG A 10 -11.801 -11.903 -2.024 1.00 0.59 N ATOM 159 NH2 ARG A 10 -12.249 -14.099 -1.911 1.00 1.00 N ATOM 0 H ARG A 10 -6.094 -10.054 -2.615 1.00 0.40 H new ATOM 0 HA ARG A 10 -8.461 -9.978 -4.042 1.00 0.41 H new ATOM 0 HB2 ARG A 10 -6.964 -11.844 -2.483 1.00 0.60 H new ATOM 0 HB3 ARG A 10 -8.588 -11.911 -1.826 1.00 0.60 H new ATOM 0 HG2 ARG A 10 -7.933 -12.134 -4.810 1.00 0.74 H new ATOM 0 HG3 ARG A 10 -8.218 -13.509 -3.761 1.00 0.74 H new ATOM 0 HD2 ARG A 10 -10.301 -11.322 -3.766 1.00 0.66 H new ATOM 0 HD3 ARG A 10 -10.219 -12.355 -5.179 1.00 0.66 H new ATOM 0 HE ARG A 10 -10.488 -14.357 -3.592 1.00 0.74 H new ATOM 0 HH11 ARG A 10 -11.282 -11.124 -2.429 1.00 0.59 H new ATOM 0 HH12 ARG A 10 -12.495 -11.730 -1.297 1.00 0.59 H new ATOM 0 HH21 ARG A 10 -12.085 -15.056 -2.225 1.00 1.00 H new ATOM 0 HH22 ARG A 10 -12.940 -13.912 -1.184 1.00 1.00 H new ATOM 173 N ARG A 11 -9.001 -8.975 -1.028 1.00 0.24 N ATOM 174 CA ARG A 11 -10.073 -8.456 -0.141 1.00 0.36 C ATOM 175 C ARG A 11 -9.780 -7.024 0.342 1.00 0.37 C ATOM 176 O ARG A 11 -10.515 -6.518 1.176 1.00 0.53 O ATOM 177 CB ARG A 11 -10.230 -9.408 1.056 1.00 0.60 C ATOM 178 CG ARG A 11 -9.174 -9.110 2.129 1.00 0.75 C ATOM 179 CD ARG A 11 -9.871 -8.871 3.468 1.00 0.99 C ATOM 180 NE ARG A 11 -10.700 -7.627 3.382 1.00 0.97 N ATOM 181 CZ ARG A 11 -11.333 -7.162 4.423 1.00 1.30 C ATOM 182 NH1 ARG A 11 -11.172 -7.699 5.596 1.00 1.63 N ATOM 183 NH2 ARG A 11 -12.139 -6.157 4.282 1.00 1.37 N ATOM 0 H ARG A 11 -8.048 -8.799 -0.711 1.00 0.24 H new ATOM 0 HA ARG A 11 -11.002 -8.412 -0.709 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -11.228 -9.303 1.482 1.00 0.60 H new ATOM 0 HB3 ARG A 11 -10.133 -10.441 0.721 1.00 0.60 H new ATOM 0 HG2 ARG A 11 -8.477 -9.944 2.212 1.00 0.75 H new ATOM 0 HG3 ARG A 11 -8.590 -8.234 1.848 1.00 0.75 H new ATOM 0 HD2 ARG A 11 -10.501 -9.724 3.720 1.00 0.99 H new ATOM 0 HD3 ARG A 11 -9.132 -8.774 4.263 1.00 0.99 H new ATOM 0 HE ARG A 11 -10.771 -7.134 2.492 1.00 0.97 H new ATOM 0 HH11 ARG A 11 -10.544 -8.495 5.711 1.00 1.63 H new ATOM 0 HH12 ARG A 11 -11.674 -7.325 6.401 1.00 1.63 H new ATOM 0 HH21 ARG A 11 -12.274 -5.737 3.363 1.00 1.37 H new ATOM 0 HH22 ARG A 11 -12.638 -5.786 5.090 1.00 1.37 H new ATOM 197 N PHE A 12 -8.751 -6.341 -0.154 1.00 0.27 N ATOM 198 CA PHE A 12 -8.523 -4.942 0.353 1.00 0.40 C ATOM 199 C PHE A 12 -7.295 -4.261 -0.255 1.00 0.29 C ATOM 200 O PHE A 12 -6.296 -4.879 -0.576 1.00 0.18 O ATOM 201 CB PHE A 12 -8.366 -4.949 1.892 1.00 0.56 C ATOM 202 CG PHE A 12 -7.000 -5.472 2.327 1.00 0.55 C ATOM 203 CD1 PHE A 12 -6.467 -6.643 1.768 1.00 0.51 C ATOM 204 CD2 PHE A 12 -6.283 -4.797 3.330 1.00 0.72 C ATOM 205 CE1 PHE A 12 -5.233 -7.136 2.208 1.00 0.65 C ATOM 206 CE2 PHE A 12 -5.046 -5.290 3.762 1.00 0.80 C ATOM 207 CZ PHE A 12 -4.523 -6.460 3.204 1.00 0.77 C ATOM 0 H PHE A 12 -8.092 -6.679 -0.855 1.00 0.27 H new ATOM 0 HA PHE A 12 -9.401 -4.372 0.049 1.00 0.40 H new ATOM 0 HB2 PHE A 12 -8.505 -3.938 2.275 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -9.148 -5.567 2.333 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -7.011 -7.166 0.995 1.00 0.51 H new ATOM 0 HD2 PHE A 12 -6.687 -3.896 3.768 1.00 0.72 H new ATOM 0 HE1 PHE A 12 -4.829 -8.040 1.777 1.00 0.65 H new ATOM 0 HE2 PHE A 12 -4.495 -4.765 4.528 1.00 0.80 H new ATOM 0 HZ PHE A 12 -3.571 -6.841 3.542 1.00 0.77 H new ATOM 217 N CYS A 13 -7.371 -2.960 -0.338 1.00 0.41 N ATOM 218 CA CYS A 13 -6.226 -2.142 -0.832 1.00 0.40 C ATOM 219 C CYS A 13 -5.396 -1.787 0.387 1.00 0.35 C ATOM 220 O CYS A 13 -5.908 -1.331 1.395 1.00 0.51 O ATOM 221 CB CYS A 13 -6.723 -0.885 -1.552 1.00 0.58 C ATOM 222 SG CYS A 13 -6.210 -0.954 -3.292 1.00 0.66 S ATOM 0 H CYS A 13 -8.196 -2.419 -0.079 1.00 0.41 H new ATOM 0 HA CYS A 13 -5.630 -2.695 -1.558 1.00 0.40 H new ATOM 0 HB2 CYS A 13 -7.809 -0.817 -1.483 1.00 0.58 H new ATOM 0 HB3 CYS A 13 -6.316 0.007 -1.075 1.00 0.58 H new ATOM 227 N VAL A 14 -4.129 -2.055 0.319 1.00 0.23 N ATOM 228 CA VAL A 14 -3.250 -1.813 1.486 1.00 0.21 C ATOM 229 C VAL A 14 -2.281 -0.682 1.176 1.00 0.21 C ATOM 230 O VAL A 14 -1.988 -0.414 0.031 1.00 0.34 O ATOM 231 CB VAL A 14 -2.479 -3.106 1.766 1.00 0.27 C ATOM 232 CG1 VAL A 14 -2.073 -3.166 3.234 1.00 0.56 C ATOM 233 CG2 VAL A 14 -3.356 -4.316 1.428 1.00 0.31 C ATOM 0 H VAL A 14 -3.660 -2.435 -0.503 1.00 0.23 H new ATOM 0 HA VAL A 14 -3.839 -1.528 2.358 1.00 0.21 H new ATOM 0 HB VAL A 14 -1.582 -3.123 1.146 1.00 0.27 H new ATOM 0 HG11 VAL A 14 -1.525 -4.089 3.423 1.00 0.56 H new ATOM 0 HG12 VAL A 14 -1.438 -2.312 3.471 1.00 0.56 H new ATOM 0 HG13 VAL A 14 -2.965 -3.139 3.860 1.00 0.56 H new ATOM 0 HG21 VAL A 14 -2.803 -5.234 1.629 1.00 0.31 H new ATOM 0 HG22 VAL A 14 -4.258 -4.294 2.040 1.00 0.31 H new ATOM 0 HG23 VAL A 14 -3.632 -4.282 0.374 1.00 0.31 H new ATOM 243 N CYS A 15 -1.785 -0.023 2.192 1.00 0.21 N ATOM 244 CA CYS A 15 -0.818 1.099 1.982 1.00 0.24 C ATOM 245 C CYS A 15 0.320 0.971 3.002 1.00 0.23 C ATOM 246 O CYS A 15 0.084 0.710 4.167 1.00 0.27 O ATOM 247 CB CYS A 15 -1.540 2.435 2.171 1.00 0.32 C ATOM 248 SG CYS A 15 -2.233 2.971 0.586 1.00 0.36 S ATOM 0 H CYS A 15 -2.010 -0.216 3.168 1.00 0.21 H new ATOM 0 HA CYS A 15 -0.409 1.056 0.972 1.00 0.24 H new ATOM 0 HB2 CYS A 15 -2.333 2.331 2.911 1.00 0.32 H new ATOM 0 HB3 CYS A 15 -0.847 3.186 2.550 1.00 0.32 H new ATOM 253 N VAL A 16 1.549 1.131 2.574 1.00 0.24 N ATOM 254 CA VAL A 16 2.699 0.988 3.531 1.00 0.27 C ATOM 255 C VAL A 16 3.730 2.099 3.294 1.00 0.27 C ATOM 256 O VAL A 16 3.601 2.890 2.375 1.00 0.27 O ATOM 257 CB VAL A 16 3.365 -0.387 3.337 1.00 0.31 C ATOM 258 CG1 VAL A 16 3.935 -0.873 4.670 1.00 0.40 C ATOM 259 CG2 VAL A 16 2.335 -1.409 2.840 1.00 0.32 C ATOM 0 H VAL A 16 1.808 1.353 1.613 1.00 0.24 H new ATOM 0 HA VAL A 16 2.322 1.070 4.550 1.00 0.27 H new ATOM 0 HB VAL A 16 4.163 -0.287 2.602 1.00 0.31 H new ATOM 0 HG11 VAL A 16 4.406 -1.846 4.531 1.00 0.40 H new ATOM 0 HG12 VAL A 16 4.676 -0.159 5.031 1.00 0.40 H new ATOM 0 HG13 VAL A 16 3.130 -0.960 5.400 1.00 0.40 H new ATOM 0 HG21 VAL A 16 2.818 -2.377 2.707 1.00 0.32 H new ATOM 0 HG22 VAL A 16 1.532 -1.502 3.571 1.00 0.32 H new ATOM 0 HG23 VAL A 16 1.922 -1.076 1.888 1.00 0.32 H new ATOM 269 N GLY A 17 4.743 2.173 4.126 1.00 0.32 N ATOM 270 CA GLY A 17 5.791 3.236 3.970 1.00 0.34 C ATOM 271 C GLY A 17 7.113 2.596 3.532 1.00 0.36 C ATOM 272 O GLY A 17 7.644 2.908 2.482 1.00 0.33 O ATOM 0 H GLY A 17 4.890 1.539 4.911 1.00 0.32 H new ATOM 0 HA2 GLY A 17 5.470 3.972 3.233 1.00 0.34 H new ATOM 0 HA3 GLY A 17 5.927 3.767 4.912 1.00 0.34 H new ATOM 276 N ARG A 18 7.639 1.701 4.333 1.00 0.49 N ATOM 277 CA ARG A 18 8.928 1.023 3.982 1.00 0.57 C ATOM 278 C ARG A 18 8.641 -0.183 3.070 1.00 0.60 C ATOM 279 O ARG A 18 8.305 -1.258 3.536 1.00 0.72 O ATOM 280 CB ARG A 18 9.622 0.562 5.275 1.00 0.75 C ATOM 281 CG ARG A 18 10.896 -0.227 4.936 1.00 0.84 C ATOM 282 CD ARG A 18 10.893 -1.562 5.690 1.00 0.99 C ATOM 283 NE ARG A 18 9.681 -2.352 5.299 1.00 0.97 N ATOM 284 CZ ARG A 18 9.421 -3.510 5.845 1.00 1.16 C ATOM 285 NH1 ARG A 18 10.261 -4.062 6.671 1.00 1.34 N ATOM 286 NH2 ARG A 18 8.309 -4.115 5.562 1.00 1.22 N ATOM 0 H ARG A 18 7.229 1.409 5.220 1.00 0.49 H new ATOM 0 HA ARG A 18 9.582 1.716 3.452 1.00 0.57 H new ATOM 0 HB2 ARG A 18 9.873 1.426 5.891 1.00 0.75 H new ATOM 0 HB3 ARG A 18 8.944 -0.060 5.859 1.00 0.75 H new ATOM 0 HG2 ARG A 18 10.950 -0.405 3.862 1.00 0.84 H new ATOM 0 HG3 ARG A 18 11.778 0.353 5.208 1.00 0.84 H new ATOM 0 HD2 ARG A 18 11.797 -2.125 5.459 1.00 0.99 H new ATOM 0 HD3 ARG A 18 10.894 -1.385 6.766 1.00 0.99 H new ATOM 0 HE ARG A 18 9.047 -1.978 4.593 1.00 0.97 H new ATOM 0 HH11 ARG A 18 11.136 -3.590 6.900 1.00 1.34 H new ATOM 0 HH12 ARG A 18 10.045 -4.967 7.090 1.00 1.34 H new ATOM 0 HH21 ARG A 18 7.645 -3.686 4.917 1.00 1.22 H new ATOM 0 HH22 ARG A 18 8.099 -5.019 5.984 1.00 1.22 H new HETATM 300 N NH2 A 19 8.766 -0.054 1.781 1.00 0.62 N TER 303 NH2 A 19