USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 137 hydrogens (0 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 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 0.897 3.010 1.739 1.00 34.35 N ATOM 16 CA CYS A 2 1.248 3.593 3.029 1.00 1.14 C ATOM 17 C CYS A 2 0.148 4.530 3.519 1.00 60.13 C ATOM 18 O CYS A 2 -0.369 5.349 2.758 1.00 12.51 O ATOM 19 CB CYS A 2 2.572 4.353 2.925 1.00 61.14 C ATOM 20 SG CYS A 2 3.993 3.311 2.465 1.00 52.14 S ATOM 0 HA CYS A 2 1.358 2.782 3.749 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.465 5.149 2.188 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.780 4.831 3.882 1.00 61.14 H new ATOM 25 N ARG A 3 -0.204 4.404 4.794 1.00 52.34 N ATOM 26 CA ARG A 3 -1.243 5.238 5.386 1.00 73.24 C ATOM 27 C ARG A 3 -0.700 6.017 6.580 1.00 10.03 C ATOM 28 O ARG A 3 0.162 5.530 7.312 1.00 43.24 O ATOM 29 CB ARG A 3 -2.431 4.379 5.821 1.00 1.31 C ATOM 30 CG ARG A 3 -2.052 3.251 6.768 1.00 53.03 C ATOM 31 CD ARG A 3 -3.283 2.594 7.373 1.00 44.14 C ATOM 32 NE ARG A 3 -2.976 1.292 7.960 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.778 0.662 8.811 1.00 52.12 C ATOM 34 NH1 ARG A 3 -4.929 1.211 9.171 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.429 -0.520 9.301 1.00 23.32 N ATOM 0 H ARG A 3 0.215 3.732 5.437 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.576 5.950 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.171 5.016 6.306 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.906 3.955 4.936 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.467 2.505 6.231 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.418 3.641 7.564 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.703 3.247 8.138 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -4.045 2.474 6.603 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.098 0.842 7.702 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.201 2.119 8.794 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.543 0.725 9.825 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.544 -0.946 9.024 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.045 -1.003 9.954 1.00 23.32 H new ATOM 49 N ARG A 4 -1.210 7.229 6.771 1.00 4.43 N ATOM 50 CA ARG A 4 -0.775 8.076 7.875 1.00 11.42 C ATOM 51 C ARG A 4 -1.685 7.900 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.909 7.974 8.973 1.00 75.25 O ATOM 53 CB ARG A 4 -0.760 9.545 7.445 1.00 40.44 C ATOM 54 CG ARG A 4 0.276 10.383 8.176 1.00 14.52 C ATOM 55 CD ARG A 4 0.061 11.869 7.935 1.00 32.45 C ATOM 56 NE ARG A 4 0.433 12.262 6.578 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.006 13.368 5.988 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.825 14.188 6.632 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.378 13.658 4.751 1.00 31.11 N ATOM 0 H ARG A 4 -1.925 7.647 6.175 1.00 4.43 H new ATOM 0 HA ARG A 4 0.235 7.775 8.153 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.568 9.599 6.373 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.747 9.974 7.614 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.225 10.176 9.245 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.275 10.100 7.844 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.986 12.117 8.110 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.649 12.442 8.652 1.00 32.45 H new ATOM 0 HE ARG A 4 1.064 11.654 6.055 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.120 13.970 7.584 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.160 15.036 6.176 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.010 13.031 4.253 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.041 14.507 4.298 1.00 31.11 H new ATOM 73 N LEU A 5 -1.079 7.665 10.246 1.00 22.32 N ATOM 74 CA LEU A 5 -1.834 7.476 11.479 1.00 33.23 C ATOM 75 C LEU A 5 -1.600 8.636 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.511 8.786 12.998 1.00 11.43 O ATOM 77 CB LEU A 5 -1.441 6.157 12.146 1.00 41.04 C ATOM 78 CG LEU A 5 -1.518 4.911 11.263 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.121 3.672 12.051 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.916 4.752 10.684 1.00 63.04 C ATOM 0 H LEU A 5 -0.067 7.601 10.357 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.894 7.445 11.225 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.421 6.251 12.519 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.085 6.005 13.012 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.817 5.031 10.437 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.182 2.796 11.406 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.100 3.784 12.415 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.796 3.547 12.897 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.951 3.860 10.058 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.637 4.655 11.496 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.162 5.627 10.083 1.00 63.04 H new ATOM 92 N CYS A 6 -2.630 9.451 12.641 1.00 74.14 N ATOM 93 CA CYS A 6 -2.538 10.596 13.539 1.00 74.53 C ATOM 94 C CYS A 6 -3.157 10.274 14.897 1.00 73.45 C ATOM 95 O CYS A 6 -4.283 9.782 14.976 1.00 1.44 O ATOM 96 CB CYS A 6 -3.235 11.811 12.924 1.00 44.15 C ATOM 97 SG CYS A 6 -2.516 12.359 11.342 1.00 30.40 S ATOM 0 H CYS A 6 -3.539 9.340 12.191 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.483 10.827 13.686 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.287 11.573 12.769 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.196 12.637 13.634 1.00 44.15 H new ATOM 102 N TYR A 7 -2.414 10.555 15.961 1.00 23.41 N ATOM 103 CA TYR A 7 -2.888 10.293 17.315 1.00 24.13 C ATOM 104 C TYR A 7 -2.199 11.212 18.320 1.00 11.14 C ATOM 105 O TYR A 7 -0.976 11.347 18.319 1.00 61.52 O ATOM 106 CB TYR A 7 -2.641 8.831 17.691 1.00 63.54 C ATOM 107 CG TYR A 7 -3.118 8.475 19.081 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.371 7.634 19.896 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.313 8.978 19.577 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.802 7.305 21.167 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.751 8.655 20.847 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.992 7.818 21.638 1.00 2.21 C ATOM 113 OH TYR A 7 -4.426 7.493 22.903 1.00 53.23 O ATOM 0 H TYR A 7 -1.481 10.964 15.913 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.959 10.492 17.343 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.143 8.189 16.968 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.574 8.621 17.617 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.438 7.231 19.530 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.910 9.633 18.960 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.210 6.649 21.788 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.683 9.056 21.218 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.281 7.938 23.080 1.00 53.23 H new ATOM 123 N LYS A 8 -2.995 11.840 19.179 1.00 41.53 N ATOM 124 CA LYS A 8 -2.465 12.744 20.192 1.00 63.51 C ATOM 125 C LYS A 8 -1.821 13.967 19.547 1.00 70.33 C ATOM 126 O LYS A 8 -0.640 14.241 19.757 1.00 3.23 O ATOM 127 CB LYS A 8 -1.443 12.018 21.069 1.00 13.03 C ATOM 128 CG LYS A 8 -1.903 10.648 21.532 1.00 4.42 C ATOM 129 CD LYS A 8 -1.391 10.330 22.927 1.00 55.04 C ATOM 130 CE LYS A 8 -2.175 11.081 23.993 1.00 12.35 C ATOM 131 NZ LYS A 8 -1.728 10.719 25.367 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.010 11.739 19.193 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.295 13.079 20.814 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.511 11.911 20.513 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.224 12.633 21.942 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.992 10.607 21.525 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.551 9.889 20.833 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.465 9.258 23.107 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.336 10.593 22.997 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.056 12.154 23.843 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.237 10.860 23.886 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.286 11.251 26.065 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -1.865 9.699 25.519 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.721 10.953 25.477 1.00 34.54 H new ATOM 145 N GLN A 9 -2.606 14.700 18.763 1.00 54.14 N ATOM 146 CA GLN A 9 -2.111 15.894 18.090 1.00 51.01 C ATOM 147 C GLN A 9 -0.810 15.602 17.349 1.00 1.21 C ATOM 148 O GLN A 9 0.071 16.458 17.260 1.00 11.21 O ATOM 149 CB GLN A 9 -1.895 17.024 19.099 1.00 42.33 C ATOM 150 CG GLN A 9 -3.026 17.165 20.104 1.00 4.11 C ATOM 151 CD GLN A 9 -3.021 18.510 20.802 1.00 52.13 C ATOM 152 OE1 GLN A 9 -3.939 19.314 20.634 1.00 42.25 O ATOM 153 NE2 GLN A 9 -1.985 18.764 21.592 1.00 70.13 N ATOM 0 H GLN A 9 -3.586 14.487 18.579 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.860 16.206 17.362 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.963 16.848 19.636 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.779 17.964 18.560 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.980 17.028 19.594 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.946 16.373 20.849 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -1.246 18.070 21.703 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -1.928 19.653 22.088 1.00 70.13 H new ATOM 162 N ARG A 10 -0.696 14.388 16.821 1.00 53.34 N ATOM 163 CA ARG A 10 0.499 13.982 16.090 1.00 21.05 C ATOM 164 C ARG A 10 0.127 13.248 14.806 1.00 24.53 C ATOM 165 O ARG A 10 -0.988 12.748 14.664 1.00 72.10 O ATOM 166 CB ARG A 10 1.379 13.087 16.966 1.00 1.15 C ATOM 167 CG ARG A 10 1.796 13.737 18.276 1.00 61.15 C ATOM 168 CD ARG A 10 3.307 13.717 18.450 1.00 71.54 C ATOM 169 NE ARG A 10 3.696 13.782 19.856 1.00 44.34 N ATOM 170 CZ ARG A 10 4.926 13.531 20.290 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.882 13.201 19.431 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.203 13.610 21.586 1.00 3.33 N ATOM 0 H ARG A 10 -1.416 13.668 16.885 1.00 53.34 H new ATOM 0 HA ARG A 10 1.056 14.881 15.826 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.841 12.164 17.183 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.273 12.811 16.406 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.439 14.766 18.303 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.325 13.215 19.109 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.711 12.809 18.003 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.745 14.558 17.913 1.00 71.54 H new ATOM 0 HE ARG A 10 2.984 14.034 20.542 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.673 13.140 18.434 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.826 13.009 19.767 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.471 13.864 22.249 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.148 13.417 21.918 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.188 13.872 1.00 24.11 N ATOM 187 CA CYS A 11 0.843 12.516 12.598 1.00 74.44 C ATOM 188 C CYS A 11 2.118 11.834 12.107 1.00 73.45 C ATOM 189 O CYS A 11 3.185 12.445 12.067 1.00 10.15 O ATOM 190 CB CYS A 11 0.352 13.517 11.550 1.00 45.33 C ATOM 191 SG CYS A 11 -1.394 14.000 11.744 1.00 15.22 S ATOM 0 H CYS A 11 2.000 13.596 13.973 1.00 24.11 H new ATOM 0 HA CYS A 11 0.079 11.754 12.749 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.973 14.412 11.599 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.491 13.086 10.558 1.00 45.33 H new ATOM 196 N VAL A 12 1.996 10.564 11.734 1.00 3.14 N ATOM 197 CA VAL A 12 3.136 9.798 11.245 1.00 1.24 C ATOM 198 C VAL A 12 2.743 8.921 10.062 1.00 2.14 C ATOM 199 O VAL A 12 1.592 8.500 9.943 1.00 74.23 O ATOM 200 CB VAL A 12 3.734 8.911 12.353 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.615 9.735 13.280 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.628 8.216 13.133 1.00 10.21 C ATOM 0 H VAL A 12 1.119 10.044 11.761 1.00 3.14 H new ATOM 0 HA VAL A 12 3.887 10.520 10.924 1.00 1.24 H new ATOM 0 HB VAL A 12 4.355 8.146 11.887 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.029 9.091 14.056 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.428 10.181 12.708 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.020 10.524 13.741 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.068 7.593 13.912 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.979 8.964 13.589 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.043 7.592 12.457 1.00 10.21 H new ATOM 212 N THR A 13 3.707 8.646 9.189 1.00 51.45 N ATOM 213 CA THR A 13 3.462 7.819 8.014 1.00 5.21 C ATOM 214 C THR A 13 3.766 6.353 8.302 1.00 34.22 C ATOM 215 O THR A 13 4.815 6.024 8.857 1.00 63.31 O ATOM 216 CB THR A 13 4.310 8.281 6.815 1.00 54.02 C ATOM 217 OG1 THR A 13 3.981 9.632 6.474 1.00 12.43 O ATOM 218 CG2 THR A 13 4.081 7.379 5.612 1.00 53.31 C ATOM 0 H THR A 13 4.666 8.984 9.274 1.00 51.45 H new ATOM 0 HA THR A 13 2.406 7.927 7.765 1.00 5.21 H new ATOM 0 HB THR A 13 5.361 8.224 7.098 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.526 9.919 5.712 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.690 7.725 4.777 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.360 6.356 5.866 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.029 7.409 5.330 1.00 53.31 H new ATOM 226 N TYR A 14 2.842 5.477 7.921 1.00 40.31 N ATOM 227 CA TYR A 14 3.012 4.045 8.140 1.00 64.33 C ATOM 228 C TYR A 14 2.935 3.280 6.823 1.00 32.53 C ATOM 229 O TYR A 14 2.254 3.700 5.886 1.00 41.03 O ATOM 230 CB TYR A 14 1.945 3.527 9.107 1.00 72.52 C ATOM 231 CG TYR A 14 2.382 3.543 10.555 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.666 4.741 11.201 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.510 2.363 11.276 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.065 4.761 12.523 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.906 2.374 12.599 1.00 52.02 C ATOM 236 CZ TYR A 14 3.184 3.576 13.218 1.00 62.14 C ATOM 237 OH TYR A 14 3.581 3.591 14.536 1.00 32.23 O ATOM 0 H TYR A 14 1.969 5.733 7.460 1.00 40.31 H new ATOM 0 HA TYR A 14 3.998 3.883 8.576 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.045 4.133 9.001 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.678 2.508 8.828 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.573 5.671 10.660 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.296 1.421 10.794 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.283 5.700 13.010 1.00 11.30 H new ATOM 0 HE2 TYR A 14 2.998 1.447 13.146 1.00 52.02 H new ATOM 0 HH TYR A 14 3.613 2.673 14.878 1.00 32.23 H new ATOM 247 N CYS A 15 3.636 2.154 6.758 1.00 61.20 N ATOM 248 CA CYS A 15 3.650 1.327 5.557 1.00 31.52 C ATOM 249 C CYS A 15 3.549 -0.153 5.914 1.00 31.34 C ATOM 250 O CYS A 15 4.127 -0.603 6.903 1.00 2.31 O ATOM 251 CB CYS A 15 4.923 1.584 4.750 1.00 42.25 C ATOM 252 SG CYS A 15 5.136 3.315 4.226 1.00 63.15 S ATOM 0 H CYS A 15 4.203 1.792 7.525 1.00 61.20 H new ATOM 0 HA CYS A 15 2.785 1.595 4.951 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.785 1.288 5.348 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.914 0.947 3.866 1.00 42.25 H new ATOM 257 N ARG A 16 2.814 -0.904 5.100 1.00 21.00 N ATOM 258 CA ARG A 16 2.637 -2.333 5.331 1.00 21.34 C ATOM 259 C ARG A 16 3.986 -3.028 5.489 1.00 31.24 C ATOM 260 O ARG A 16 4.125 -3.964 6.275 1.00 44.23 O ATOM 261 CB ARG A 16 1.857 -2.964 4.176 1.00 0.01 C ATOM 262 CG ARG A 16 2.344 -2.530 2.803 1.00 33.34 C ATOM 263 CD ARG A 16 2.094 -3.606 1.757 1.00 61.15 C ATOM 264 NE ARG A 16 2.948 -4.773 1.957 1.00 4.22 N ATOM 265 CZ ARG A 16 3.008 -5.793 1.109 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.268 -5.790 0.009 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.810 -6.820 1.359 1.00 60.23 N ATOM 0 H ARG A 16 2.332 -0.547 4.275 1.00 21.00 H new ATOM 0 HA ARG A 16 2.072 -2.461 6.254 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.928 -4.049 4.251 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.803 -2.706 4.277 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.837 -1.611 2.510 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.410 -2.305 2.848 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.048 -3.912 1.794 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.271 -3.194 0.764 1.00 61.15 H new ATOM 0 HE ARG A 16 3.530 -4.807 2.794 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.650 -5.003 -0.188 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.316 -6.575 -0.640 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.382 -6.827 2.204 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.855 -7.603 0.707 1.00 60.23 H new ATOM 281 N GLY A 17 4.978 -2.563 4.735 1.00 63.25 N ATOM 282 CA GLY A 17 6.302 -3.153 4.805 1.00 42.35 C ATOM 283 C GLY A 17 6.829 -3.224 6.225 1.00 12.44 C ATOM 284 O GLY A 17 7.450 -4.214 6.614 1.00 52.12 O ATOM 0 H GLY A 17 4.888 -1.789 4.077 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.272 -4.157 4.381 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.990 -2.569 4.194 1.00 42.35 H new