USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=4 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+ -161:sc= -0.0477 (180deg=-0.43) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.9) 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 0.901 2.999 1.748 1.00 34.35 N ATOM 16 CA CYS A 2 1.254 3.587 3.034 1.00 1.14 C ATOM 17 C CYS A 2 0.153 4.524 3.523 1.00 60.13 C ATOM 18 O CYS A 2 -0.363 5.342 2.762 1.00 12.51 O ATOM 19 CB CYS A 2 2.576 4.349 2.925 1.00 61.14 C ATOM 20 SG CYS A 2 3.996 3.310 2.453 1.00 52.14 S ATOM 0 HA CYS A 2 1.367 2.779 3.756 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.464 5.147 2.191 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.789 4.824 3.883 1.00 61.14 H new ATOM 25 N ARG A 3 -0.199 4.399 4.798 1.00 52.34 N ATOM 26 CA ARG A 3 -1.238 5.233 5.389 1.00 73.24 C ATOM 27 C ARG A 3 -0.697 6.014 6.582 1.00 10.03 C ATOM 28 O ARG A 3 0.165 5.527 7.315 1.00 43.24 O ATOM 29 CB ARG A 3 -2.426 4.374 5.825 1.00 1.31 C ATOM 30 CG ARG A 3 -2.075 3.341 6.883 1.00 53.03 C ATOM 31 CD ARG A 3 -3.266 3.031 7.777 1.00 44.14 C ATOM 32 NE ARG A 3 -4.032 1.887 7.291 1.00 1.12 N ATOM 33 CZ ARG A 3 -5.293 1.649 7.635 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.926 2.470 8.462 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -5.924 0.586 7.151 1.00 23.32 N ATOM 0 H ARG A 3 0.220 3.728 5.442 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.570 5.944 4.632 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.211 5.024 6.211 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.834 3.864 4.953 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.734 2.426 6.400 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.248 3.708 7.491 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -2.916 2.829 8.790 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.915 3.905 7.832 1.00 44.14 H new ATOM 0 HE ARG A 3 -3.575 1.236 6.653 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.445 3.288 8.836 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -6.894 2.284 8.724 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -5.441 -0.048 6.515 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -6.892 0.403 7.415 1.00 23.32 H new ATOM 49 N ARG A 4 -1.206 7.226 6.772 1.00 4.43 N ATOM 50 CA ARG A 4 -0.773 8.074 7.876 1.00 11.42 C ATOM 51 C ARG A 4 -1.684 7.900 9.087 1.00 42.31 C ATOM 52 O ARG A 4 -2.909 7.977 8.972 1.00 75.25 O ATOM 53 CB ARG A 4 -0.756 9.541 7.443 1.00 40.44 C ATOM 54 CG ARG A 4 0.273 10.381 8.180 1.00 14.52 C ATOM 55 CD ARG A 4 0.054 11.868 7.943 1.00 32.45 C ATOM 56 NE ARG A 4 0.405 12.260 6.580 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.045 13.365 5.995 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.857 14.183 6.651 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.319 13.655 4.752 1.00 31.11 N ATOM 0 H ARG A 4 -1.920 7.644 6.175 1.00 4.43 H new ATOM 0 HA ARG A 4 0.236 7.773 8.158 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.556 9.593 6.373 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.745 9.970 7.603 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.219 10.170 9.248 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.274 10.103 7.851 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.990 12.116 8.135 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.653 12.441 8.651 1.00 32.45 H new ATOM 0 HE ARG A 4 1.029 11.653 6.049 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.138 13.965 7.607 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.201 15.031 6.200 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.945 13.029 4.245 1.00 31.11 H new ATOM 0 HH22 ARG A 4 -0.027 14.503 4.304 1.00 31.11 H new ATOM 73 N LEU A 5 -1.081 7.664 10.246 1.00 22.32 N ATOM 74 CA LEU A 5 -1.838 7.478 11.479 1.00 33.23 C ATOM 75 C LEU A 5 -1.603 8.637 12.443 1.00 72.14 C ATOM 76 O LEU A 5 -0.513 8.785 12.998 1.00 11.43 O ATOM 77 CB LEU A 5 -1.448 6.158 12.146 1.00 41.04 C ATOM 78 CG LEU A 5 -1.518 4.913 11.262 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.214 3.664 12.075 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.887 4.803 10.605 1.00 63.04 C ATOM 0 H LEU A 5 -0.069 7.597 10.358 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.898 7.450 11.225 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.431 6.253 12.526 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.097 6.004 13.008 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.766 5.004 10.478 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.268 2.787 11.429 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.213 3.741 12.499 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.943 3.568 12.880 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.920 3.911 9.979 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.656 4.734 11.375 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.067 5.685 9.990 1.00 63.04 H new ATOM 92 N CYS A 6 -2.631 9.456 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.538 10.600 13.536 1.00 74.53 C ATOM 94 C CYS A 6 -3.158 10.279 14.893 1.00 73.45 C ATOM 95 O CYS A 6 -4.286 9.792 14.972 1.00 1.44 O ATOM 96 CB CYS A 6 -3.234 11.816 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.524 12.351 11.330 1.00 30.40 S ATOM 0 H CYS A 6 -3.539 9.348 12.186 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.483 10.829 13.684 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.289 11.583 12.775 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.185 12.646 13.625 1.00 44.15 H new ATOM 102 N TYR A 7 -2.414 10.557 15.958 1.00 23.41 N ATOM 103 CA TYR A 7 -2.889 10.296 17.311 1.00 24.13 C ATOM 104 C TYR A 7 -2.197 11.210 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.973 11.345 18.313 1.00 61.52 O ATOM 106 CB TYR A 7 -2.650 8.832 17.686 1.00 63.54 C ATOM 107 CG TYR A 7 -3.115 8.480 19.081 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.360 7.644 19.895 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.308 8.983 19.584 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.781 7.318 21.169 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.735 8.664 20.859 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.969 7.831 21.647 1.00 2.21 C ATOM 113 OH TYR A 7 -4.392 7.510 22.917 1.00 53.23 O ATOM 0 H TYR A 7 -1.480 10.963 15.910 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.959 10.501 17.338 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.165 8.193 16.969 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.586 8.613 17.601 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.428 7.243 19.525 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.912 9.634 18.969 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.183 6.665 21.788 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.664 9.065 21.236 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.246 7.954 23.099 1.00 53.23 H new ATOM 123 N LYS A 8 -2.989 11.835 19.182 1.00 41.53 N ATOM 124 CA LYS A 8 -2.454 12.736 20.197 1.00 63.51 C ATOM 125 C LYS A 8 -1.809 13.960 19.553 1.00 70.33 C ATOM 126 O LYS A 8 -0.627 14.230 19.762 1.00 3.23 O ATOM 127 CB LYS A 8 -1.429 12.004 21.068 1.00 13.03 C ATOM 128 CG LYS A 8 -1.894 10.636 21.534 1.00 4.42 C ATOM 129 CD LYS A 8 -1.442 10.348 22.956 1.00 55.04 C ATOM 130 CE LYS A 8 0.066 10.159 23.034 1.00 12.35 C ATOM 131 NZ LYS A 8 0.522 9.005 22.212 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.004 11.735 19.200 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.281 13.071 20.823 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.502 11.891 20.506 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.201 12.617 21.940 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.981 10.582 21.479 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.502 9.870 20.865 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.741 11.169 23.607 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -1.942 9.452 23.323 1.00 55.04 H new ATOM 0 HE2 LYS A 8 0.564 11.067 22.694 1.00 12.35 H new ATOM 0 HE3 LYS A 8 0.360 10.004 24.072 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 1.467 8.706 22.527 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -0.146 8.215 22.322 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 0.564 9.286 21.212 1.00 34.54 H new ATOM 145 N GLN A 9 -2.595 14.695 18.774 1.00 54.14 N ATOM 146 CA GLN A 9 -2.099 15.890 18.102 1.00 51.01 C ATOM 147 C GLN A 9 -0.800 15.598 17.359 1.00 1.21 C ATOM 148 O GLN A 9 0.081 16.454 17.271 1.00 11.21 O ATOM 149 CB GLN A 9 -1.880 17.016 19.114 1.00 42.33 C ATOM 150 CG GLN A 9 -3.009 17.156 20.123 1.00 4.11 C ATOM 151 CD GLN A 9 -2.960 18.471 20.875 1.00 52.13 C ATOM 152 OE1 GLN A 9 -1.996 19.230 20.760 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.000 18.748 21.651 1.00 70.13 N ATOM 0 H GLN A 9 -3.576 14.485 18.593 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.848 16.205 17.375 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.947 16.837 19.648 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.764 17.958 18.578 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.965 17.073 19.606 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.959 16.332 20.835 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -4.777 18.090 21.716 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -4.023 19.619 22.182 1.00 70.13 H new ATOM 162 N ARG A 10 -0.688 14.385 16.827 1.00 53.34 N ATOM 163 CA ARG A 10 0.505 13.979 16.094 1.00 21.05 C ATOM 164 C ARG A 10 0.130 13.245 14.810 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.744 14.673 1.00 72.10 O ATOM 166 CB ARG A 10 1.387 13.086 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.808 13.736 18.274 1.00 61.15 C ATOM 168 CD ARG A 10 3.322 13.795 18.406 1.00 71.54 C ATOM 169 NE ARG A 10 3.749 13.850 19.801 1.00 44.34 N ATOM 170 CZ ARG A 10 4.978 13.551 20.206 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.898 13.180 19.326 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.290 13.625 21.493 1.00 3.33 N ATOM 0 H ARG A 10 -1.409 13.666 16.890 1.00 53.34 H new ATOM 0 HA ARG A 10 1.062 14.878 15.829 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.850 12.163 17.187 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.279 12.810 16.405 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.398 14.744 18.329 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.390 13.176 19.111 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.762 12.920 17.927 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.698 14.671 17.877 1.00 71.54 H new ATOM 0 HE ARG A 10 3.066 14.134 20.503 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.663 13.124 18.335 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.841 12.951 19.640 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.586 13.912 22.173 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.234 13.395 21.803 1.00 3.33 H new ATOM 186 N CYS A 11 1.070 13.186 13.872 1.00 24.11 N ATOM 187 CA CYS A 11 0.839 12.513 12.600 1.00 74.44 C ATOM 188 C CYS A 11 2.113 11.834 12.105 1.00 73.45 C ATOM 189 O CYS A 11 3.178 12.449 12.052 1.00 10.15 O ATOM 190 CB CYS A 11 0.342 13.513 11.553 1.00 45.33 C ATOM 191 SG CYS A 11 -1.405 13.987 11.749 1.00 15.22 S ATOM 0 H CYS A 11 1.999 13.596 13.969 1.00 24.11 H new ATOM 0 HA CYS A 11 0.077 11.749 12.755 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.959 14.411 11.602 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.482 13.084 10.561 1.00 45.33 H new ATOM 196 N VAL A 12 1.995 10.560 11.744 1.00 3.14 N ATOM 197 CA VAL A 12 3.136 9.796 11.251 1.00 1.24 C ATOM 198 C VAL A 12 2.740 8.920 10.067 1.00 2.14 C ATOM 199 O VAL A 12 1.590 8.499 9.949 1.00 74.23 O ATOM 200 CB VAL A 12 3.734 8.907 12.357 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.616 9.729 13.285 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.630 8.210 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.121 10.035 11.784 1.00 3.14 H new ATOM 0 HA VAL A 12 3.887 10.518 10.929 1.00 1.24 H new ATOM 0 HB VAL A 12 4.354 8.143 11.888 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.030 9.084 14.060 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.429 10.176 12.713 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.022 10.517 13.748 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.072 7.586 13.914 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.982 8.956 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.044 7.587 12.461 1.00 10.21 H new ATOM 212 N THR A 13 3.704 8.648 9.193 1.00 51.45 N ATOM 213 CA THR A 13 3.457 7.822 8.017 1.00 5.21 C ATOM 214 C THR A 13 3.767 6.357 8.300 1.00 34.22 C ATOM 215 O THR A 13 4.819 6.029 8.850 1.00 63.31 O ATOM 216 CB THR A 13 4.300 8.291 6.815 1.00 54.02 C ATOM 217 OG1 THR A 13 3.963 9.641 6.477 1.00 12.43 O ATOM 218 CG2 THR A 13 4.073 7.389 5.611 1.00 53.31 C ATOM 0 H THR A 13 4.662 8.987 9.277 1.00 51.45 H new ATOM 0 HA THR A 13 2.400 7.926 7.773 1.00 5.21 H new ATOM 0 HB THR A 13 5.352 8.239 7.095 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.504 9.932 5.714 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.678 7.739 4.775 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.358 6.368 5.863 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.020 7.413 5.332 1.00 53.31 H new ATOM 226 N TYR A 14 2.846 5.479 7.920 1.00 40.31 N ATOM 227 CA TYR A 14 3.021 4.047 8.135 1.00 64.33 C ATOM 228 C TYR A 14 2.938 3.284 6.815 1.00 32.53 C ATOM 229 O TYR A 14 2.236 3.694 5.890 1.00 41.03 O ATOM 230 CB TYR A 14 1.961 3.523 9.106 1.00 72.52 C ATOM 231 CG TYR A 14 2.408 3.532 10.551 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.638 4.727 11.220 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.599 2.344 11.247 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.047 4.740 12.540 1.00 11.30 C ATOM 235 CE2 TYR A 14 3.005 2.347 12.567 1.00 52.02 C ATOM 236 CZ TYR A 14 3.228 3.547 13.209 1.00 62.14 C ATOM 237 OH TYR A 14 3.634 3.556 14.523 1.00 32.23 O ATOM 0 H TYR A 14 1.971 5.733 7.462 1.00 40.31 H new ATOM 0 HA TYR A 14 4.010 3.888 8.565 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.060 4.129 9.009 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.693 2.505 8.823 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.495 5.662 10.700 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.427 1.402 10.747 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.224 5.678 13.045 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.147 1.415 13.094 1.00 52.02 H new ATOM 0 HH TYR A 14 3.713 2.635 14.847 1.00 32.23 H new ATOM 247 N CYS A 15 3.661 2.172 6.737 1.00 61.20 N ATOM 248 CA CYS A 15 3.672 1.350 5.534 1.00 31.52 C ATOM 249 C CYS A 15 3.559 -0.131 5.884 1.00 31.34 C ATOM 250 O CYS A 15 4.075 -0.577 6.910 1.00 2.31 O ATOM 251 CB CYS A 15 4.951 1.599 4.732 1.00 42.25 C ATOM 252 SG CYS A 15 5.167 3.327 4.196 1.00 63.15 S ATOM 0 H CYS A 15 4.247 1.820 7.494 1.00 61.20 H new ATOM 0 HA CYS A 15 2.810 1.628 4.928 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.809 1.307 5.337 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.947 0.955 3.853 1.00 42.25 H new ATOM 257 N ARG A 16 2.883 -0.888 5.026 1.00 21.00 N ATOM 258 CA ARG A 16 2.702 -2.317 5.246 1.00 21.34 C ATOM 259 C ARG A 16 4.045 -3.008 5.463 1.00 31.24 C ATOM 260 O ARG A 16 4.153 -3.945 6.253 1.00 44.23 O ATOM 261 CB ARG A 16 1.977 -2.950 4.057 1.00 0.01 C ATOM 262 CG ARG A 16 2.534 -2.526 2.708 1.00 33.34 C ATOM 263 CD ARG A 16 2.357 -3.618 1.665 1.00 61.15 C ATOM 264 NE ARG A 16 3.444 -4.592 1.703 1.00 4.22 N ATOM 265 CZ ARG A 16 3.418 -5.748 1.049 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.366 -6.072 0.310 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 4.446 -6.583 1.132 1.00 60.23 N ATOM 0 H ARG A 16 2.452 -0.535 4.172 1.00 21.00 H new ATOM 0 HA ARG A 16 2.097 -2.447 6.143 1.00 21.34 H new ATOM 0 HB2 ARG A 16 2.038 -4.035 4.141 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.921 -2.686 4.104 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.032 -1.618 2.375 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.592 -2.286 2.809 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.408 -4.127 1.831 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.308 -3.168 0.674 1.00 61.15 H new ATOM 0 HE ARG A 16 4.268 -4.373 2.262 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.574 -5.433 0.243 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.349 -6.960 -0.191 1.00 71.24 H new ATOM 0 HH21 ARG A 16 5.258 -6.338 1.699 1.00 60.23 H new ATOM 0 HH22 ARG A 16 4.424 -7.470 0.629 1.00 60.23 H new ATOM 281 N GLY A 17 5.067 -2.539 4.753 1.00 63.25 N ATOM 282 CA GLY A 17 6.389 -3.124 4.882 1.00 42.35 C ATOM 283 C GLY A 17 7.146 -2.589 6.082 1.00 12.44 C ATOM 284 O GLY A 17 8.239 -2.040 5.941 1.00 52.12 O ATOM 0 H GLY A 17 5.003 -1.765 4.092 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.297 -4.207 4.968 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.961 -2.924 3.976 1.00 42.35 H new