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=-0.28) 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 0.895 2.937 1.789 1.00 34.35 N ATOM 16 CA CYS A 2 1.254 3.548 3.063 1.00 1.14 C ATOM 17 C CYS A 2 0.157 4.496 3.539 1.00 60.13 C ATOM 18 O CYS A 2 -0.351 5.310 2.768 1.00 12.51 O ATOM 19 CB CYS A 2 2.577 4.303 2.936 1.00 61.14 C ATOM 20 SG CYS A 2 3.980 3.263 2.415 1.00 52.14 S ATOM 0 HA CYS A 2 1.368 2.753 3.800 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.453 5.113 2.218 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.815 4.761 3.896 1.00 61.14 H new ATOM 25 N ARG A 3 -0.201 4.385 4.815 1.00 52.34 N ATOM 26 CA ARG A 3 -1.237 5.231 5.394 1.00 73.24 C ATOM 27 C ARG A 3 -0.695 6.014 6.587 1.00 10.03 C ATOM 28 O ARG A 3 0.168 5.530 7.318 1.00 43.24 O ATOM 29 CB ARG A 3 -2.434 4.385 5.826 1.00 1.31 C ATOM 30 CG ARG A 3 -2.073 3.268 6.791 1.00 53.03 C ATOM 31 CD ARG A 3 -3.315 2.610 7.373 1.00 44.14 C ATOM 32 NE ARG A 3 -3.033 1.923 8.630 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.937 1.217 9.301 1.00 52.12 C ATOM 34 NH1 ARG A 3 -5.173 1.106 8.836 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.604 0.620 10.438 1.00 23.32 N ATOM 0 H ARG A 3 0.211 3.717 5.467 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.560 5.941 4.632 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.176 5.032 6.294 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.901 3.953 4.941 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.472 2.520 6.274 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.460 3.668 7.599 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -4.082 3.366 7.538 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.719 1.898 6.653 1.00 44.14 H new ATOM 0 HE ARG A 3 -2.090 1.989 9.014 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.432 1.563 7.962 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.865 0.564 9.353 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.653 0.703 10.798 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -4.299 0.078 10.952 1.00 23.32 H new ATOM 49 N ARG A 4 -1.208 7.225 6.776 1.00 4.43 N ATOM 50 CA ARG A 4 -0.775 8.075 7.878 1.00 11.42 C ATOM 51 C ARG A 4 -1.688 7.902 9.089 1.00 42.31 C ATOM 52 O ARG A 4 -2.912 7.980 8.974 1.00 75.25 O ATOM 53 CB ARG A 4 -0.759 9.542 7.444 1.00 40.44 C ATOM 54 CG ARG A 4 0.265 10.384 8.185 1.00 14.52 C ATOM 55 CD ARG A 4 0.037 11.870 7.954 1.00 32.45 C ATOM 56 NE ARG A 4 0.368 12.268 6.588 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.092 13.375 6.013 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.896 14.189 6.684 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.254 13.669 4.766 1.00 31.11 N ATOM 0 H ARG A 4 -1.924 7.640 6.180 1.00 4.43 H new ATOM 0 HA ARG A 4 0.235 7.776 8.159 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.554 9.594 6.375 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.750 9.969 7.600 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.211 10.168 9.252 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.268 10.113 7.855 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -1.005 12.113 8.160 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.643 12.443 8.656 1.00 32.45 H new ATOM 0 HE ARG A 4 0.986 11.664 6.046 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.162 13.966 7.643 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.248 15.038 6.241 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.873 13.046 4.248 1.00 31.11 H new ATOM 0 HH22 ARG A 4 -0.099 14.518 4.325 1.00 31.11 H new ATOM 73 N LEU A 5 -1.085 7.664 10.249 1.00 22.32 N ATOM 74 CA LEU A 5 -1.842 7.479 11.481 1.00 33.23 C ATOM 75 C LEU A 5 -1.605 8.637 12.446 1.00 72.14 C ATOM 76 O LEU A 5 -0.517 8.783 13.002 1.00 11.43 O ATOM 77 CB LEU A 5 -1.454 6.158 12.148 1.00 41.04 C ATOM 78 CG LEU A 5 -1.526 4.913 11.264 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.185 3.667 12.066 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.905 4.784 10.635 1.00 63.04 C ATOM 0 H LEU A 5 -0.074 7.595 10.361 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.901 7.454 11.226 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.437 6.251 12.528 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.103 6.005 13.010 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.792 5.017 10.465 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.242 2.791 11.419 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.175 3.757 12.467 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.893 3.558 12.887 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.937 3.892 10.009 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.657 4.704 11.420 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.110 5.663 10.024 1.00 63.04 H new ATOM 92 N CYS A 6 -2.633 9.457 12.640 1.00 74.14 N ATOM 93 CA CYS A 6 -2.539 10.601 13.539 1.00 74.53 C ATOM 94 C CYS A 6 -3.162 10.283 14.894 1.00 73.45 C ATOM 95 O CYS A 6 -4.291 9.797 14.971 1.00 1.44 O ATOM 96 CB CYS A 6 -3.229 11.820 12.921 1.00 44.15 C ATOM 97 SG CYS A 6 -2.514 12.355 11.334 1.00 30.40 S ATOM 0 H CYS A 6 -3.540 9.350 12.187 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.483 10.826 13.689 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.284 11.590 12.773 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.179 12.649 13.627 1.00 44.15 H new ATOM 102 N TYR A 7 -2.420 10.560 15.960 1.00 23.41 N ATOM 103 CA TYR A 7 -2.899 10.300 17.313 1.00 24.13 C ATOM 104 C TYR A 7 -2.207 11.213 18.320 1.00 11.14 C ATOM 105 O TYR A 7 -0.982 11.342 18.320 1.00 61.52 O ATOM 106 CB TYR A 7 -2.662 8.836 17.688 1.00 63.54 C ATOM 107 CG TYR A 7 -3.156 8.477 19.072 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.422 7.635 19.897 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.358 8.984 19.554 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.870 7.305 21.162 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.813 8.659 20.818 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.066 7.820 21.617 1.00 2.21 C ATOM 113 OH TYR A 7 -4.515 7.494 22.876 1.00 53.23 O ATOM 0 H TYR A 7 -1.485 10.964 15.914 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.969 10.506 17.338 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.159 8.198 16.957 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.595 8.622 17.625 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.485 7.231 19.544 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.945 9.642 18.931 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.287 6.648 21.791 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.749 9.060 21.178 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.371 7.940 23.043 1.00 53.23 H new ATOM 123 N LYS A 8 -3.000 11.845 19.179 1.00 41.53 N ATOM 124 CA LYS A 8 -2.466 12.744 20.194 1.00 63.51 C ATOM 125 C LYS A 8 -1.815 13.965 19.552 1.00 70.33 C ATOM 126 O LYS A 8 -0.633 14.232 19.764 1.00 3.23 O ATOM 127 CB LYS A 8 -1.447 12.012 21.071 1.00 13.03 C ATOM 128 CG LYS A 8 -1.917 10.646 21.537 1.00 4.42 C ATOM 129 CD LYS A 8 -1.389 10.317 22.923 1.00 55.04 C ATOM 130 CE LYS A 8 -2.273 10.909 24.011 1.00 12.35 C ATOM 131 NZ LYS A 8 -2.054 10.244 25.325 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.016 11.751 19.192 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.295 13.081 20.816 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.517 11.897 20.514 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.222 12.627 21.943 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -3.007 10.619 21.546 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.585 9.885 20.830 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -1.334 9.235 23.045 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -0.374 10.701 23.028 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -2.069 11.976 24.105 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -3.320 10.809 23.723 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 -2.674 10.675 26.040 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 -2.273 9.231 25.242 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -1.061 10.361 25.612 1.00 34.54 H new ATOM 145 N GLN A 9 -2.595 14.702 18.767 1.00 54.14 N ATOM 146 CA GLN A 9 -2.094 15.894 18.095 1.00 51.01 C ATOM 147 C GLN A 9 -0.794 15.596 17.355 1.00 1.21 C ATOM 148 O GLN A 9 0.090 16.447 17.264 1.00 11.21 O ATOM 149 CB GLN A 9 -1.871 17.020 19.106 1.00 42.33 C ATOM 150 CG GLN A 9 -3.003 17.171 20.108 1.00 4.11 C ATOM 151 CD GLN A 9 -2.760 18.290 21.101 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.279 19.364 20.737 1.00 42.25 O ATOM 153 NE2 GLN A 9 -3.092 18.045 22.363 1.00 70.13 N ATOM 0 H GLN A 9 -3.576 14.494 18.581 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.841 16.211 17.367 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.942 16.834 19.645 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.745 17.960 18.569 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.933 17.361 19.573 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -3.132 16.233 20.648 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -3.488 17.141 22.620 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -2.951 18.761 23.076 1.00 70.13 H new ATOM 162 N ARG A 10 -0.685 14.381 16.827 1.00 53.34 N ATOM 163 CA ARG A 10 0.508 13.969 16.097 1.00 21.05 C ATOM 164 C ARG A 10 0.132 13.242 14.809 1.00 24.53 C ATOM 165 O ARG A 10 -0.988 12.751 14.664 1.00 72.10 O ATOM 166 CB ARG A 10 1.380 13.064 16.970 1.00 1.15 C ATOM 167 CG ARG A 10 1.798 13.704 18.283 1.00 61.15 C ATOM 168 CD ARG A 10 3.303 13.628 18.487 1.00 71.54 C ATOM 169 NE ARG A 10 3.666 13.661 19.901 1.00 44.34 N ATOM 170 CZ ARG A 10 3.742 14.778 20.615 1.00 53.30 C ATOM 171 NH1 ARG A 10 3.480 15.949 20.049 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 4.080 14.727 21.896 1.00 3.33 N ATOM 0 H ARG A 10 -1.408 13.665 16.891 1.00 53.34 H new ATOM 0 HA ARG A 10 1.072 14.865 15.838 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.836 12.143 17.181 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.273 12.785 16.411 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.480 14.747 18.298 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.292 13.205 19.109 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.684 12.712 18.036 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.781 14.460 17.970 1.00 71.54 H new ATOM 0 HE ARG A 10 3.873 12.777 20.366 1.00 44.34 H new ATOM 0 HH11 ARG A 10 3.220 15.992 19.064 1.00 40.00 H new ATOM 0 HH12 ARG A 10 3.539 16.806 20.599 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.282 13.829 22.335 1.00 3.33 H new ATOM 0 HH22 ARG A 10 4.138 15.586 22.443 1.00 3.33 H new ATOM 186 N CYS A 11 1.076 13.178 13.875 1.00 24.11 N ATOM 187 CA CYS A 11 0.844 12.513 12.599 1.00 74.44 C ATOM 188 C CYS A 11 2.117 11.832 12.101 1.00 73.45 C ATOM 189 O CYS A 11 3.181 12.448 12.043 1.00 10.15 O ATOM 190 CB CYS A 11 0.352 13.519 11.557 1.00 45.33 C ATOM 191 SG CYS A 11 -1.383 14.031 11.780 1.00 15.22 S ATOM 0 H CYS A 11 2.008 13.579 13.979 1.00 24.11 H new ATOM 0 HA CYS A 11 0.079 11.751 12.749 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.988 14.403 11.592 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.467 13.083 10.564 1.00 45.33 H new ATOM 196 N VAL A 12 1.998 10.557 11.743 1.00 3.14 N ATOM 197 CA VAL A 12 3.137 9.793 11.251 1.00 1.24 C ATOM 198 C VAL A 12 2.742 8.919 10.066 1.00 2.14 C ATOM 199 O VAL A 12 1.590 8.499 9.947 1.00 74.23 O ATOM 200 CB VAL A 12 3.735 8.901 12.355 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.618 9.721 13.284 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.630 8.205 13.134 1.00 10.21 C ATOM 0 H VAL A 12 1.124 10.032 11.785 1.00 3.14 H new ATOM 0 HA VAL A 12 3.888 10.516 10.932 1.00 1.24 H new ATOM 0 HB VAL A 12 4.354 8.137 11.885 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.032 9.074 14.058 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.431 10.169 12.712 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.025 10.509 13.749 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.071 7.579 13.910 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.983 8.952 13.594 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.043 7.584 12.457 1.00 10.21 H new ATOM 212 N THR A 13 3.705 8.647 9.190 1.00 51.45 N ATOM 213 CA THR A 13 3.457 7.823 8.013 1.00 5.21 C ATOM 214 C THR A 13 3.773 6.358 8.292 1.00 34.22 C ATOM 215 O THR A 13 4.829 6.033 8.833 1.00 63.31 O ATOM 216 CB THR A 13 4.293 8.297 6.810 1.00 54.02 C ATOM 217 OG1 THR A 13 3.948 9.647 6.475 1.00 12.43 O ATOM 218 CG2 THR A 13 4.065 7.396 5.606 1.00 53.31 C ATOM 0 H THR A 13 4.664 8.985 9.274 1.00 51.45 H new ATOM 0 HA THR A 13 2.399 7.924 7.773 1.00 5.21 H new ATOM 0 HB THR A 13 5.347 8.250 7.085 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.485 9.942 5.710 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.666 7.750 4.768 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.355 6.375 5.855 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.011 7.416 5.331 1.00 53.31 H new ATOM 226 N TYR A 14 2.851 5.478 7.918 1.00 40.31 N ATOM 227 CA TYR A 14 3.031 4.046 8.129 1.00 64.33 C ATOM 228 C TYR A 14 2.932 3.285 6.811 1.00 32.53 C ATOM 229 O TYR A 14 2.241 3.709 5.885 1.00 41.03 O ATOM 230 CB TYR A 14 1.987 3.519 9.115 1.00 72.52 C ATOM 231 CG TYR A 14 2.454 3.527 10.553 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.688 4.721 11.222 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.660 2.338 11.243 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.116 4.732 12.536 1.00 11.30 C ATOM 235 CE2 TYR A 14 3.085 2.339 12.556 1.00 52.02 C ATOM 236 CZ TYR A 14 3.313 3.538 13.199 1.00 62.14 C ATOM 237 OH TYR A 14 3.737 3.545 14.508 1.00 32.23 O ATOM 0 H TYR A 14 1.972 5.731 7.467 1.00 40.31 H new ATOM 0 HA TYR A 14 4.026 3.888 8.545 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.083 4.123 9.032 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.717 2.501 8.835 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.533 5.657 10.707 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.484 1.397 10.743 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.295 5.670 13.041 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.238 1.406 13.078 1.00 52.02 H new ATOM 0 HH TYR A 14 3.826 2.623 14.828 1.00 32.23 H new ATOM 247 N CYS A 15 3.628 2.155 6.734 1.00 61.20 N ATOM 248 CA CYS A 15 3.621 1.332 5.531 1.00 31.52 C ATOM 249 C CYS A 15 3.445 -0.143 5.882 1.00 31.34 C ATOM 250 O CYS A 15 3.867 -0.592 6.947 1.00 2.31 O ATOM 251 CB CYS A 15 4.919 1.529 4.745 1.00 42.25 C ATOM 252 SG CYS A 15 5.172 3.230 4.142 1.00 63.15 S ATOM 0 H CYS A 15 4.204 1.789 7.492 1.00 61.20 H new ATOM 0 HA CYS A 15 2.779 1.644 4.913 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.761 1.251 5.379 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.922 0.849 3.893 1.00 42.25 H new ATOM 257 N ARG A 16 2.819 -0.889 4.979 1.00 21.00 N ATOM 258 CA ARG A 16 2.586 -2.313 5.193 1.00 21.34 C ATOM 259 C ARG A 16 3.888 -3.030 5.540 1.00 31.24 C ATOM 260 O ARG A 16 3.900 -3.959 6.347 1.00 44.23 O ATOM 261 CB ARG A 16 1.961 -2.943 3.947 1.00 0.01 C ATOM 262 CG ARG A 16 2.644 -2.536 2.651 1.00 33.34 C ATOM 263 CD ARG A 16 2.486 -3.603 1.579 1.00 61.15 C ATOM 264 NE ARG A 16 3.220 -4.822 1.907 1.00 4.22 N ATOM 265 CZ ARG A 16 3.149 -5.938 1.189 1.00 51.31 C ATOM 266 NH1 ARG A 16 2.383 -5.987 0.109 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 3.847 -7.006 1.551 1.00 60.23 N ATOM 0 H ARG A 16 2.464 -0.532 4.092 1.00 21.00 H new ATOM 0 HA ARG A 16 1.897 -2.421 6.030 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.997 -4.028 4.042 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.909 -2.662 3.897 1.00 0.01 H new ATOM 0 HG2 ARG A 16 2.222 -1.596 2.295 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.703 -2.359 2.837 1.00 33.34 H new ATOM 0 HD2 ARG A 16 1.429 -3.839 1.455 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.839 -3.213 0.625 1.00 61.15 H new ATOM 0 HE ARG A 16 3.820 -4.817 2.732 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.846 -5.167 -0.173 1.00 71.24 H new ATOM 0 HH12 ARG A 16 2.330 -6.845 -0.440 1.00 71.24 H new ATOM 0 HH21 ARG A 16 4.439 -6.971 2.381 1.00 60.23 H new ATOM 0 HH22 ARG A 16 3.792 -7.862 0.999 1.00 60.23 H new ATOM 281 N GLY A 17 4.981 -2.594 4.923 1.00 63.25 N ATOM 282 CA GLY A 17 6.273 -3.205 5.179 1.00 42.35 C ATOM 283 C GLY A 17 6.788 -2.909 6.574 1.00 12.44 C ATOM 284 O GLY A 17 6.984 -3.821 7.377 1.00 52.12 O ATOM 0 H GLY A 17 4.996 -1.828 4.250 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.194 -4.284 5.045 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.994 -2.845 4.445 1.00 42.35 H new