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+ -132:sc= 0 (180deg=-0.00484) 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 0.901 2.990 1.751 1.00 34.35 N ATOM 16 CA CYS A 2 1.252 3.580 3.038 1.00 1.14 C ATOM 17 C CYS A 2 0.153 4.520 3.524 1.00 60.13 C ATOM 18 O CYS A 2 -0.360 5.338 2.761 1.00 12.51 O ATOM 19 CB CYS A 2 2.577 4.337 2.931 1.00 61.14 C ATOM 20 SG CYS A 2 3.996 3.291 2.474 1.00 52.14 S ATOM 0 HA CYS A 2 1.360 2.773 3.762 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.471 5.130 2.191 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.787 4.818 3.886 1.00 61.14 H new ATOM 25 N ARG A 3 -0.202 4.398 4.799 1.00 52.34 N ATOM 26 CA ARG A 3 -1.241 5.236 5.387 1.00 73.24 C ATOM 27 C ARG A 3 -0.698 6.014 6.582 1.00 10.03 C ATOM 28 O ARG A 3 0.159 5.525 7.317 1.00 43.24 O ATOM 29 CB ARG A 3 -2.432 4.380 5.819 1.00 1.31 C ATOM 30 CG ARG A 3 -2.061 3.256 6.773 1.00 53.03 C ATOM 31 CD ARG A 3 -3.296 2.607 7.377 1.00 44.14 C ATOM 32 NE ARG A 3 -2.951 1.545 8.318 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.848 0.894 9.052 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.135 1.195 8.954 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.455 -0.061 9.886 1.00 23.32 N ATOM 0 H ARG A 3 0.214 3.727 5.445 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.571 5.949 4.631 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.174 5.020 6.296 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.902 3.953 4.933 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.477 2.505 6.242 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.428 3.647 7.569 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.891 3.365 7.887 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.917 2.198 6.580 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.969 1.289 8.417 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.440 1.928 8.314 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.821 0.693 9.519 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.465 -0.295 9.963 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.143 -0.561 10.449 1.00 23.32 H new ATOM 49 N ARG A 4 -1.205 7.229 6.769 1.00 4.43 N ATOM 50 CA ARG A 4 -0.770 8.076 7.873 1.00 11.42 C ATOM 51 C ARG A 4 -1.682 7.900 9.083 1.00 42.31 C ATOM 52 O ARG A 4 -2.906 7.975 8.969 1.00 75.25 O ATOM 53 CB ARG A 4 -0.753 9.543 7.442 1.00 40.44 C ATOM 54 CG ARG A 4 0.280 10.383 8.177 1.00 14.52 C ATOM 55 CD ARG A 4 0.066 11.868 7.934 1.00 32.45 C ATOM 56 NE ARG A 4 0.447 12.261 6.580 1.00 33.32 N ATOM 57 CZ ARG A 4 0.012 13.366 5.985 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.814 14.184 6.622 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.404 13.656 4.751 1.00 31.11 N ATOM 0 H ARG A 4 -1.917 7.648 6.171 1.00 4.43 H new ATOM 0 HA ARG A 4 0.240 7.776 8.153 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.556 9.596 6.371 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.741 9.972 7.606 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.224 10.177 9.246 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.280 10.100 7.849 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.982 12.116 8.102 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.648 12.441 8.655 1.00 32.45 H new ATOM 0 HE ARG A 4 1.082 11.653 6.063 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.117 13.965 7.571 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.147 15.032 6.163 1.00 31.24 H new ATOM 0 HH21 ARG A 4 1.040 13.030 4.258 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.069 14.505 4.296 1.00 31.11 H new ATOM 73 N LEU A 5 -1.078 7.666 10.244 1.00 22.32 N ATOM 74 CA LEU A 5 -1.835 7.479 11.476 1.00 33.23 C ATOM 75 C LEU A 5 -1.600 8.637 12.440 1.00 72.14 C ATOM 76 O LEU A 5 -0.511 8.786 12.995 1.00 11.43 O ATOM 77 CB LEU A 5 -1.444 6.159 12.143 1.00 41.04 C ATOM 78 CG LEU A 5 -1.528 4.912 11.262 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.171 3.668 12.062 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.916 4.778 10.656 1.00 63.04 C ATOM 0 H LEU A 5 -0.066 7.601 10.357 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.894 7.451 11.221 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.423 6.250 12.513 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.085 6.010 13.012 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.808 5.016 10.450 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.236 2.791 11.419 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.155 3.762 12.446 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.865 3.559 12.895 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.956 3.885 10.032 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.655 4.697 11.453 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.133 5.656 10.047 1.00 63.04 H new ATOM 92 N CYS A 6 -2.629 9.455 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.537 10.599 13.536 1.00 74.53 C ATOM 94 C CYS A 6 -3.156 10.278 14.893 1.00 73.45 C ATOM 95 O CYS A 6 -4.283 9.789 14.973 1.00 1.44 O ATOM 96 CB CYS A 6 -3.234 11.814 12.920 1.00 44.15 C ATOM 97 SG CYS A 6 -2.526 12.352 11.330 1.00 30.40 S ATOM 0 H CYS A 6 -3.537 9.346 12.187 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.482 10.829 13.684 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.289 11.579 12.775 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.186 12.643 13.626 1.00 44.15 H new ATOM 102 N TYR A 7 -2.412 10.555 15.957 1.00 23.41 N ATOM 103 CA TYR A 7 -2.885 10.293 17.311 1.00 24.13 C ATOM 104 C TYR A 7 -2.193 11.207 18.317 1.00 11.14 C ATOM 105 O TYR A 7 -0.969 11.344 18.310 1.00 61.52 O ATOM 106 CB TYR A 7 -2.644 8.829 17.684 1.00 63.54 C ATOM 107 CG TYR A 7 -3.112 8.474 19.077 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.358 7.638 19.893 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.308 8.973 19.578 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.782 7.311 21.166 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.739 8.652 20.851 1.00 62.43 C ATOM 112 CZ TYR A 7 -3.973 7.821 21.640 1.00 2.21 C ATOM 113 OH TYR A 7 -4.399 7.497 22.909 1.00 53.23 O ATOM 0 H TYR A 7 -1.478 10.961 15.908 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.955 10.497 17.340 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.156 8.190 16.964 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.579 8.612 17.601 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.425 7.238 19.525 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.911 9.623 18.962 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.185 6.660 21.787 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.671 9.050 21.226 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.255 7.939 23.089 1.00 53.23 H new ATOM 123 N LYS A 8 -2.984 11.830 19.183 1.00 41.53 N ATOM 124 CA LYS A 8 -2.451 12.730 20.198 1.00 63.51 C ATOM 125 C LYS A 8 -1.809 13.955 19.556 1.00 70.33 C ATOM 126 O LYS A 8 -0.626 14.227 19.763 1.00 3.23 O ATOM 127 CB LYS A 8 -1.424 12.000 21.067 1.00 13.03 C ATOM 128 CG LYS A 8 -1.885 10.629 21.532 1.00 4.42 C ATOM 129 CD LYS A 8 -1.426 10.337 22.951 1.00 55.04 C ATOM 130 CE LYS A 8 -0.010 9.783 22.975 1.00 12.35 C ATOM 131 NZ LYS A 8 1.008 10.864 23.081 1.00 34.54 N1+ ATOM 0 H LYS A 8 -3.999 11.728 19.202 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.279 13.062 20.825 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.497 11.891 20.505 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.197 12.613 21.939 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.972 10.574 21.482 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.496 9.866 20.858 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.471 11.250 23.544 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -2.106 9.622 23.415 1.00 55.04 H new ATOM 0 HE2 LYS A 8 0.098 9.099 23.817 1.00 12.35 H new ATOM 0 HE3 LYS A 8 0.169 9.204 22.069 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 1.753 10.710 22.371 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 0.555 11.785 22.914 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 1.429 10.853 24.032 1.00 34.54 H new ATOM 145 N GLN A 9 -2.596 14.690 18.777 1.00 54.14 N ATOM 146 CA GLN A 9 -2.103 15.886 18.106 1.00 51.01 C ATOM 147 C GLN A 9 -0.803 15.597 17.361 1.00 1.21 C ATOM 148 O GLN A 9 0.077 16.453 17.272 1.00 11.21 O ATOM 149 CB GLN A 9 -1.884 17.013 19.118 1.00 42.33 C ATOM 150 CG GLN A 9 -3.012 17.149 20.128 1.00 4.11 C ATOM 151 CD GLN A 9 -2.896 18.407 20.966 1.00 52.13 C ATOM 152 OE1 GLN A 9 -3.736 19.303 20.880 1.00 42.25 O ATOM 153 NE2 GLN A 9 -1.851 18.481 21.781 1.00 70.13 N ATOM 0 H GLN A 9 -3.577 14.478 18.595 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.854 16.199 17.381 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.950 16.836 19.651 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.772 17.955 18.582 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.967 17.154 19.602 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.014 16.279 20.784 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -1.179 17.714 21.820 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -1.720 19.304 22.368 1.00 70.13 H new ATOM 162 N ARG A 10 -0.689 14.384 16.829 1.00 53.34 N ATOM 163 CA ARG A 10 0.504 13.981 16.094 1.00 21.05 C ATOM 164 C ARG A 10 0.129 13.245 14.811 1.00 24.53 C ATOM 165 O ARG A 10 -0.987 12.741 14.675 1.00 72.10 O ATOM 166 CB ARG A 10 1.389 13.090 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.810 13.741 18.274 1.00 61.15 C ATOM 168 CD ARG A 10 3.322 13.750 18.431 1.00 71.54 C ATOM 169 NE ARG A 10 3.727 13.832 19.831 1.00 44.34 N ATOM 170 CZ ARG A 10 4.981 13.687 20.244 1.00 53.30 C ATOM 171 NH1 ARG A 10 5.948 13.453 19.368 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 5.270 13.775 21.536 1.00 3.33 N ATOM 0 H ARG A 10 -1.408 13.664 16.893 1.00 53.34 H new ATOM 0 HA ARG A 10 1.058 14.881 15.827 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.854 12.166 17.187 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.281 12.816 16.404 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.433 14.763 18.310 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.360 13.206 19.110 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.738 12.846 17.986 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.738 14.596 17.883 1.00 71.54 H new ATOM 0 HE ARG A 10 3.007 14.011 20.531 1.00 44.34 H new ATOM 0 HH11 ARG A 10 5.730 13.384 18.374 1.00 40.00 H new ATOM 0 HH12 ARG A 10 6.910 13.342 19.688 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.529 13.954 22.213 1.00 3.33 H new ATOM 0 HH22 ARG A 10 6.233 13.663 21.852 1.00 3.33 H new ATOM 186 N CYS A 11 1.068 13.188 13.872 1.00 24.11 N ATOM 187 CA CYS A 11 0.837 12.514 12.600 1.00 74.44 C ATOM 188 C CYS A 11 2.111 11.835 12.105 1.00 73.45 C ATOM 189 O CYS A 11 3.176 12.451 12.056 1.00 10.15 O ATOM 190 CB CYS A 11 0.339 13.513 11.554 1.00 45.33 C ATOM 191 SG CYS A 11 -1.413 13.976 11.743 1.00 15.22 S ATOM 0 H CYS A 11 1.996 13.601 13.968 1.00 24.11 H new ATOM 0 HA CYS A 11 0.076 11.749 12.755 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.950 14.414 11.608 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.486 13.087 10.561 1.00 45.33 H new ATOM 196 N VAL A 12 1.994 10.563 11.739 1.00 3.14 N ATOM 197 CA VAL A 12 3.135 9.800 11.247 1.00 1.24 C ATOM 198 C VAL A 12 2.740 8.921 10.066 1.00 2.14 C ATOM 199 O VAL A 12 1.589 8.499 9.948 1.00 74.23 O ATOM 200 CB VAL A 12 3.736 8.913 12.353 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.619 9.739 13.278 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.634 8.217 13.137 1.00 10.21 C ATOM 0 H VAL A 12 1.120 10.039 11.774 1.00 3.14 H new ATOM 0 HA VAL A 12 3.884 10.523 10.924 1.00 1.24 H new ATOM 0 HB VAL A 12 4.355 8.148 11.884 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.035 9.096 14.054 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.430 10.186 12.703 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.025 10.527 13.740 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.078 7.595 13.914 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.987 8.964 13.596 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.047 7.593 12.463 1.00 10.21 H new ATOM 212 N THR A 13 3.702 8.649 9.191 1.00 51.45 N ATOM 213 CA THR A 13 3.455 7.820 8.017 1.00 5.21 C ATOM 214 C THR A 13 3.762 6.354 8.304 1.00 34.22 C ATOM 215 O THR A 13 4.812 6.026 8.857 1.00 63.31 O ATOM 216 CB THR A 13 4.299 8.283 6.815 1.00 54.02 C ATOM 217 OG1 THR A 13 3.966 9.633 6.474 1.00 12.43 O ATOM 218 CG2 THR A 13 4.071 7.380 5.612 1.00 53.31 C ATOM 0 H THR A 13 4.660 8.990 9.272 1.00 51.45 H new ATOM 0 HA THR A 13 2.398 7.926 7.772 1.00 5.21 H new ATOM 0 HB THR A 13 5.351 8.228 7.096 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.508 9.921 5.710 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.678 7.727 4.776 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.353 6.358 5.865 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.018 7.407 5.332 1.00 53.31 H new ATOM 226 N TYR A 14 2.839 5.477 7.924 1.00 40.31 N ATOM 227 CA TYR A 14 3.010 4.046 8.143 1.00 64.33 C ATOM 228 C TYR A 14 2.933 3.280 6.826 1.00 32.53 C ATOM 229 O TYR A 14 2.259 3.704 5.886 1.00 41.03 O ATOM 230 CB TYR A 14 1.947 3.526 9.111 1.00 72.52 C ATOM 231 CG TYR A 14 2.388 3.534 10.557 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.673 4.728 11.209 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.520 2.350 11.271 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.077 4.740 12.530 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.922 2.354 12.592 1.00 52.02 C ATOM 236 CZ TYR A 14 3.200 3.551 13.217 1.00 62.14 C ATOM 237 OH TYR A 14 3.602 3.559 14.534 1.00 32.23 O ATOM 0 H TYR A 14 1.966 5.732 7.463 1.00 40.31 H new ATOM 0 HA TYR A 14 3.997 3.887 8.578 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.048 4.134 9.011 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.677 2.509 8.828 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.577 5.661 10.674 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.305 1.410 10.785 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.295 5.676 13.022 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.018 1.424 13.133 1.00 52.02 H new ATOM 0 HH TYR A 14 3.637 2.639 14.871 1.00 32.23 H new ATOM 247 N CYS A 15 3.627 2.149 6.764 1.00 61.20 N ATOM 248 CA CYS A 15 3.639 1.322 5.563 1.00 31.52 C ATOM 249 C CYS A 15 3.524 -0.157 5.920 1.00 31.34 C ATOM 250 O CYS A 15 4.083 -0.611 6.919 1.00 2.31 O ATOM 251 CB CYS A 15 4.920 1.566 4.763 1.00 42.25 C ATOM 252 SG CYS A 15 5.146 3.294 4.231 1.00 63.15 S ATOM 0 H CYS A 15 4.189 1.783 7.532 1.00 61.20 H new ATOM 0 HA CYS A 15 2.779 1.599 4.953 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.776 1.268 5.368 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.914 0.924 3.882 1.00 42.25 H new ATOM 257 N ARG A 16 2.794 -0.903 5.097 1.00 21.00 N ATOM 258 CA ARG A 16 2.604 -2.330 5.326 1.00 21.34 C ATOM 259 C ARG A 16 3.945 -3.035 5.510 1.00 31.24 C ATOM 260 O ARG A 16 4.063 -3.971 6.299 1.00 44.23 O ATOM 261 CB ARG A 16 1.841 -2.958 4.159 1.00 0.01 C ATOM 262 CG ARG A 16 2.365 -2.542 2.794 1.00 33.34 C ATOM 263 CD ARG A 16 2.143 -3.631 1.756 1.00 61.15 C ATOM 264 NE ARG A 16 2.886 -4.848 2.070 1.00 4.22 N ATOM 265 CZ ARG A 16 2.748 -5.987 1.401 1.00 51.31 C ATOM 266 NH1 ARG A 16 1.897 -6.065 0.387 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.459 -7.052 1.748 1.00 60.23 N ATOM 0 H ARG A 16 2.325 -0.543 4.266 1.00 21.00 H new ATOM 0 HA ARG A 16 2.021 -2.451 6.239 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.894 -4.043 4.244 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.789 -2.683 4.234 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.866 -1.627 2.475 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.429 -2.317 2.865 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.079 -3.862 1.695 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.447 -3.264 0.776 1.00 61.15 H new ATOM 0 HE ARG A 16 3.548 -4.822 2.846 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.347 -5.249 0.119 1.00 71.24 H new ATOM 0 HH12 ARG A 16 1.793 -6.941 -0.125 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.112 -6.997 2.529 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.352 -7.926 1.234 1.00 60.23 H new ATOM 281 N GLY A 17 4.953 -2.577 4.773 1.00 63.25 N ATOM 282 CA GLY A 17 6.272 -3.176 4.868 1.00 42.35 C ATOM 283 C GLY A 17 7.041 -2.695 6.084 1.00 12.44 C ATOM 284 O GLY A 17 8.129 -2.133 5.956 1.00 52.12 O ATOM 0 H GLY A 17 4.880 -1.803 4.113 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.173 -4.261 4.910 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.840 -2.943 3.967 1.00 42.35 H new