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 0.895 3.011 1.739 1.00 34.35 N ATOM 16 CA CYS A 2 1.246 3.593 3.028 1.00 1.14 C ATOM 17 C CYS A 2 0.146 4.529 3.521 1.00 60.13 C ATOM 18 O CYS A 2 -0.374 5.346 2.762 1.00 12.51 O ATOM 19 CB CYS A 2 2.569 4.356 2.923 1.00 61.14 C ATOM 20 SG CYS A 2 3.992 3.314 2.464 1.00 52.14 S ATOM 0 HA CYS A 2 1.357 2.781 3.746 1.00 1.14 H new ATOM 0 HB2 CYS A 2 2.461 5.151 2.185 1.00 61.14 H new ATOM 0 HB3 CYS A 2 2.777 4.836 3.879 1.00 61.14 H new ATOM 25 N ARG A 3 -0.205 4.401 4.796 1.00 52.34 N ATOM 26 CA ARG A 3 -1.244 5.233 5.390 1.00 73.24 C ATOM 27 C ARG A 3 -0.700 6.012 6.584 1.00 10.03 C ATOM 28 O ARG A 3 0.162 5.525 7.316 1.00 43.24 O ATOM 29 CB ARG A 3 -2.430 4.372 5.827 1.00 1.31 C ATOM 30 CG ARG A 3 -2.038 3.200 6.713 1.00 53.03 C ATOM 31 CD ARG A 3 -3.211 2.718 7.551 1.00 44.14 C ATOM 32 NE ARG A 3 -2.778 1.890 8.674 1.00 1.12 N ATOM 33 CZ ARG A 3 -3.615 1.337 9.544 1.00 52.12 C ATOM 34 NH1 ARG A 3 -4.922 1.522 9.422 1.00 32.04 N1+ ATOM 35 NH2 ARG A 3 -3.145 0.596 10.540 1.00 23.32 N ATOM 0 H ARG A 3 0.215 3.729 5.438 1.00 52.34 H new ATOM 0 HA ARG A 3 -1.579 5.945 4.636 1.00 73.24 H new ATOM 0 HB2 ARG A 3 -3.145 4.998 6.362 1.00 1.31 H new ATOM 0 HB3 ARG A 3 -2.939 3.992 4.941 1.00 1.31 H new ATOM 0 HG2 ARG A 3 -1.671 2.381 6.094 1.00 53.03 H new ATOM 0 HG3 ARG A 3 -1.219 3.496 7.368 1.00 53.03 H new ATOM 0 HD2 ARG A 3 -3.765 3.578 7.927 1.00 44.14 H new ATOM 0 HD3 ARG A 3 -3.895 2.148 6.923 1.00 44.14 H new ATOM 0 HE ARG A 3 -1.778 1.728 8.796 1.00 1.12 H new ATOM 0 HH11 ARG A 3 -5.287 2.091 8.658 1.00 32.04 H new ATOM 0 HH12 ARG A 3 -5.562 1.096 10.092 1.00 32.04 H new ATOM 0 HH21 ARG A 3 -2.140 0.451 10.638 1.00 23.32 H new ATOM 0 HH22 ARG A 3 -3.789 0.172 11.208 1.00 23.32 H new ATOM 49 N ARG A 4 -1.209 7.226 6.774 1.00 4.43 N ATOM 50 CA ARG A 4 -0.773 8.073 7.877 1.00 11.42 C ATOM 51 C ARG A 4 -1.684 7.899 9.089 1.00 42.31 C ATOM 52 O ARG A 4 -2.908 7.978 8.975 1.00 75.25 O ATOM 53 CB ARG A 4 -0.754 9.540 7.446 1.00 40.44 C ATOM 54 CG ARG A 4 0.278 10.379 8.182 1.00 14.52 C ATOM 55 CD ARG A 4 0.062 11.865 7.941 1.00 32.45 C ATOM 56 NE ARG A 4 0.428 12.257 6.583 1.00 33.32 N ATOM 57 CZ ARG A 4 -0.015 13.363 5.993 1.00 12.10 C ATOM 58 NH1 ARG A 4 -0.834 14.181 6.640 1.00 31.24 N1+ ATOM 59 NH2 ARG A 4 0.364 13.652 4.754 1.00 31.11 N ATOM 0 H ARG A 4 -1.923 7.644 6.178 1.00 4.43 H new ATOM 0 HA ARG A 4 0.236 7.771 8.156 1.00 11.42 H new ATOM 0 HB2 ARG A 4 -0.556 9.593 6.375 1.00 40.44 H new ATOM 0 HB3 ARG A 4 -1.742 9.970 7.609 1.00 40.44 H new ATOM 0 HG2 ARG A 4 0.223 10.171 9.250 1.00 14.52 H new ATOM 0 HG3 ARG A 4 1.279 10.098 7.854 1.00 14.52 H new ATOM 0 HD2 ARG A 4 -0.984 12.113 8.121 1.00 32.45 H new ATOM 0 HD3 ARG A 4 0.653 12.438 8.656 1.00 32.45 H new ATOM 0 HE ARG A 4 1.058 11.650 6.059 1.00 33.32 H new ATOM 0 HH11 ARG A 4 -1.126 13.962 7.593 1.00 31.24 H new ATOM 0 HH12 ARG A 4 -1.172 15.029 6.185 1.00 31.24 H new ATOM 0 HH21 ARG A 4 0.995 13.025 4.255 1.00 31.11 H new ATOM 0 HH22 ARG A 4 0.024 14.501 4.302 1.00 31.11 H new ATOM 73 N LEU A 5 -1.080 7.663 10.248 1.00 22.32 N ATOM 74 CA LEU A 5 -1.836 7.478 11.481 1.00 33.23 C ATOM 75 C LEU A 5 -1.602 8.637 12.444 1.00 72.14 C ATOM 76 O LEU A 5 -0.513 8.786 13.000 1.00 11.43 O ATOM 77 CB LEU A 5 -1.447 6.159 12.149 1.00 41.04 C ATOM 78 CG LEU A 5 -1.520 4.912 11.267 1.00 41.01 C ATOM 79 CD1 LEU A 5 -1.153 3.671 12.064 1.00 24.33 C ATOM 80 CD2 LEU A 5 -2.910 4.768 10.663 1.00 63.04 C ATOM 0 H LEU A 5 -0.068 7.595 10.360 1.00 22.32 H new ATOM 0 HA LEU A 5 -2.895 7.450 11.226 1.00 33.23 H new ATOM 0 HB2 LEU A 5 -0.429 6.253 12.527 1.00 41.04 H new ATOM 0 HB3 LEU A 5 -2.095 6.007 13.012 1.00 41.04 H new ATOM 0 HG LEU A 5 -0.801 5.022 10.455 1.00 41.01 H new ATOM 0 HD11 LEU A 5 -1.211 2.794 11.419 1.00 24.33 H new ATOM 0 HD12 LEU A 5 -0.138 3.772 12.448 1.00 24.33 H new ATOM 0 HD13 LEU A 5 -1.847 3.555 12.897 1.00 24.33 H new ATOM 0 HD21 LEU A 5 -2.945 3.876 10.038 1.00 63.04 H new ATOM 0 HD22 LEU A 5 -3.647 4.680 11.462 1.00 63.04 H new ATOM 0 HD23 LEU A 5 -3.136 5.645 10.056 1.00 63.04 H new ATOM 92 N CYS A 6 -2.629 9.456 12.638 1.00 74.14 N ATOM 93 CA CYS A 6 -2.536 10.602 13.535 1.00 74.53 C ATOM 94 C CYS A 6 -3.159 10.283 14.892 1.00 73.45 C ATOM 95 O CYS A 6 -4.290 9.801 14.969 1.00 1.44 O ATOM 96 CB CYS A 6 -3.229 11.818 12.917 1.00 44.15 C ATOM 97 SG CYS A 6 -2.521 12.347 11.323 1.00 30.40 S ATOM 0 H CYS A 6 -3.537 9.348 12.186 1.00 74.14 H new ATOM 0 HA CYS A 6 -1.481 10.830 13.684 1.00 74.53 H new ATOM 0 HB2 CYS A 6 -4.285 11.588 12.775 1.00 44.15 H new ATOM 0 HB3 CYS A 6 -3.176 12.649 13.620 1.00 44.15 H new ATOM 102 N TYR A 7 -2.416 10.557 15.957 1.00 23.41 N ATOM 103 CA TYR A 7 -2.893 10.298 17.310 1.00 24.13 C ATOM 104 C TYR A 7 -2.198 11.209 18.318 1.00 11.14 C ATOM 105 O TYR A 7 -0.974 11.343 18.309 1.00 61.52 O ATOM 106 CB TYR A 7 -2.661 8.833 17.685 1.00 63.54 C ATOM 107 CG TYR A 7 -3.133 8.482 19.077 1.00 73.13 C ATOM 108 CD1 TYR A 7 -2.383 7.647 19.895 1.00 54.14 C ATOM 109 CD2 TYR A 7 -4.330 8.983 19.572 1.00 2.44 C ATOM 110 CE1 TYR A 7 -2.812 7.321 21.168 1.00 43.42 C ATOM 111 CE2 TYR A 7 -4.765 8.664 20.844 1.00 62.43 C ATOM 112 CZ TYR A 7 -4.003 7.834 21.638 1.00 2.21 C ATOM 113 OH TYR A 7 -4.433 7.512 22.905 1.00 53.23 O ATOM 0 H TYR A 7 -1.480 10.959 15.910 1.00 23.41 H new ATOM 0 HA TYR A 7 -3.962 10.507 17.336 1.00 24.13 H new ATOM 0 HB2 TYR A 7 -3.175 8.197 16.965 1.00 63.54 H new ATOM 0 HB3 TYR A 7 -1.597 8.610 17.604 1.00 63.54 H new ATOM 0 HD1 TYR A 7 -1.449 7.246 19.530 1.00 54.14 H new ATOM 0 HD2 TYR A 7 -4.931 9.633 18.953 1.00 2.44 H new ATOM 0 HE1 TYR A 7 -2.218 6.668 21.791 1.00 43.42 H new ATOM 0 HE2 TYR A 7 -5.698 9.063 21.214 1.00 62.43 H new ATOM 0 HH TYR A 7 -5.289 7.956 23.083 1.00 53.23 H new ATOM 123 N LYS A 8 -2.987 11.832 19.185 1.00 41.53 N ATOM 124 CA LYS A 8 -2.451 12.730 20.201 1.00 63.51 C ATOM 125 C LYS A 8 -1.804 13.954 19.560 1.00 70.33 C ATOM 126 O LYS A 8 -0.622 14.223 19.770 1.00 3.23 O ATOM 127 CB LYS A 8 -1.428 11.995 21.070 1.00 13.03 C ATOM 128 CG LYS A 8 -1.896 10.629 21.539 1.00 4.42 C ATOM 129 CD LYS A 8 -1.528 10.382 22.993 1.00 55.04 C ATOM 130 CE LYS A 8 -0.975 8.979 23.196 1.00 12.35 C ATOM 131 NZ LYS A 8 0.175 8.969 24.142 1.00 34.54 N1+ ATOM 0 H LYS A 8 -4.002 11.732 19.205 1.00 41.53 H new ATOM 0 HA LYS A 8 -3.278 13.065 20.827 1.00 63.51 H new ATOM 0 HB2 LYS A 8 -0.502 11.879 20.506 1.00 13.03 H new ATOM 0 HB3 LYS A 8 -1.196 12.609 21.941 1.00 13.03 H new ATOM 0 HG2 LYS A 8 -2.977 10.552 21.418 1.00 4.42 H new ATOM 0 HG3 LYS A 8 -1.450 9.856 20.913 1.00 4.42 H new ATOM 0 HD2 LYS A 8 -0.788 11.116 23.312 1.00 55.04 H new ATOM 0 HD3 LYS A 8 -2.408 10.522 23.621 1.00 55.04 H new ATOM 0 HE2 LYS A 8 -1.763 8.329 23.576 1.00 12.35 H new ATOM 0 HE3 LYS A 8 -0.659 8.570 22.236 1.00 12.35 H new ATOM 0 HZ1 LYS A 8 0.524 7.996 24.254 1.00 34.54 H new ATOM 0 HZ2 LYS A 8 0.938 9.569 23.768 1.00 34.54 H new ATOM 0 HZ3 LYS A 8 -0.132 9.335 25.066 1.00 34.54 H new ATOM 145 N GLN A 9 -2.588 14.690 18.779 1.00 54.14 N ATOM 146 CA GLN A 9 -2.090 15.886 18.109 1.00 51.01 C ATOM 147 C GLN A 9 -0.792 15.593 17.365 1.00 1.21 C ATOM 148 O GLN A 9 0.091 16.446 17.277 1.00 11.21 O ATOM 149 CB GLN A 9 -1.868 17.010 19.122 1.00 42.33 C ATOM 150 CG GLN A 9 -2.997 17.153 20.130 1.00 4.11 C ATOM 151 CD GLN A 9 -3.097 18.554 20.700 1.00 52.13 C ATOM 152 OE1 GLN A 9 -2.363 18.915 21.621 1.00 42.25 O ATOM 153 NE2 GLN A 9 -4.007 19.352 20.156 1.00 70.13 N ATOM 0 H GLN A 9 -3.569 14.480 18.595 1.00 54.14 H new ATOM 0 HA GLN A 9 -2.840 16.203 17.384 1.00 51.01 H new ATOM 0 HB2 GLN A 9 -0.936 16.827 19.657 1.00 42.33 H new ATOM 0 HB3 GLN A 9 -1.749 17.952 18.587 1.00 42.33 H new ATOM 0 HG2 GLN A 9 -3.941 16.891 19.652 1.00 4.11 H new ATOM 0 HG3 GLN A 9 -2.844 16.444 20.944 1.00 4.11 H new ATOM 0 HE21 GLN A 9 -4.594 19.012 19.395 1.00 70.13 H new ATOM 0 HE22 GLN A 9 -4.119 20.306 20.499 1.00 70.13 H new ATOM 162 N ARG A 10 -0.682 14.379 16.831 1.00 53.34 N ATOM 163 CA ARG A 10 0.509 13.973 16.096 1.00 21.05 C ATOM 164 C ARG A 10 0.132 13.243 14.811 1.00 24.53 C ATOM 165 O ARG A 10 -0.986 12.747 14.671 1.00 72.10 O ATOM 166 CB ARG A 10 1.390 13.074 16.967 1.00 1.15 C ATOM 167 CG ARG A 10 1.808 13.717 18.278 1.00 61.15 C ATOM 168 CD ARG A 10 3.315 13.656 18.475 1.00 71.54 C ATOM 169 NE ARG A 10 3.683 13.657 19.888 1.00 44.34 N ATOM 170 CZ ARG A 10 3.736 14.755 20.632 1.00 53.30 C ATOM 171 NH1 ARG A 10 3.445 15.935 20.101 1.00 40.00 N1+ ATOM 172 NH2 ARG A 10 4.080 14.676 21.911 1.00 3.33 N ATOM 0 H ARG A 10 -1.404 13.661 16.894 1.00 53.34 H new ATOM 0 HA ARG A 10 1.067 14.872 15.832 1.00 21.05 H new ATOM 0 HB2 ARG A 10 0.853 12.150 17.180 1.00 1.15 H new ATOM 0 HB3 ARG A 10 2.283 12.801 16.405 1.00 1.15 H new ATOM 0 HG2 ARG A 10 1.480 14.756 18.295 1.00 61.15 H new ATOM 0 HG3 ARG A 10 1.311 13.212 19.106 1.00 61.15 H new ATOM 0 HD2 ARG A 10 3.707 12.757 17.999 1.00 71.54 H new ATOM 0 HD3 ARG A 10 3.780 14.508 17.979 1.00 71.54 H new ATOM 0 HE ARG A 10 3.912 12.765 20.327 1.00 44.34 H new ATOM 0 HH11 ARG A 10 3.180 16.001 19.118 1.00 40.00 H new ATOM 0 HH12 ARG A 10 3.487 16.777 20.675 1.00 40.00 H new ATOM 0 HH21 ARG A 10 4.304 13.771 22.324 1.00 3.33 H new ATOM 0 HH22 ARG A 10 4.120 15.521 22.481 1.00 3.33 H new ATOM 186 N CYS A 11 1.071 13.182 13.874 1.00 24.11 N ATOM 187 CA CYS A 11 0.839 12.514 12.599 1.00 74.44 C ATOM 188 C CYS A 11 2.112 11.835 12.100 1.00 73.45 C ATOM 189 O CYS A 11 3.174 12.453 12.037 1.00 10.15 O ATOM 190 CB CYS A 11 0.341 13.517 11.556 1.00 45.33 C ATOM 191 SG CYS A 11 -1.398 14.015 11.776 1.00 15.22 S ATOM 0 H CYS A 11 2.002 13.588 13.974 1.00 24.11 H new ATOM 0 HA CYS A 11 0.077 11.750 12.752 1.00 74.44 H new ATOM 0 HB2 CYS A 11 0.970 14.406 11.593 1.00 45.33 H new ATOM 0 HB3 CYS A 11 0.461 13.083 10.563 1.00 45.33 H new ATOM 196 N VAL A 12 1.995 10.558 11.747 1.00 3.14 N ATOM 197 CA VAL A 12 3.135 9.795 11.252 1.00 1.24 C ATOM 198 C VAL A 12 2.738 8.919 10.070 1.00 2.14 C ATOM 199 O VAL A 12 1.587 8.497 9.955 1.00 74.23 O ATOM 200 CB VAL A 12 3.738 8.907 12.357 1.00 11.21 C ATOM 201 CG1 VAL A 12 4.621 9.731 13.282 1.00 12.12 C ATOM 202 CG2 VAL A 12 2.635 8.211 13.141 1.00 10.21 C ATOM 0 H VAL A 12 1.123 10.031 11.795 1.00 3.14 H new ATOM 0 HA VAL A 12 3.884 10.518 10.929 1.00 1.24 H new ATOM 0 HB VAL A 12 4.358 8.143 11.888 1.00 11.21 H new ATOM 0 HG11 VAL A 12 5.038 9.087 14.056 1.00 12.12 H new ATOM 0 HG12 VAL A 12 5.432 10.179 12.707 1.00 12.12 H new ATOM 0 HG13 VAL A 12 4.027 10.518 13.746 1.00 12.12 H new ATOM 0 HG21 VAL A 12 3.078 7.588 13.918 1.00 10.21 H new ATOM 0 HG22 VAL A 12 1.988 8.958 13.601 1.00 10.21 H new ATOM 0 HG23 VAL A 12 2.047 7.588 12.467 1.00 10.21 H new ATOM 212 N THR A 13 3.699 8.647 9.193 1.00 51.45 N ATOM 213 CA THR A 13 3.452 7.821 8.018 1.00 5.21 C ATOM 214 C THR A 13 3.763 6.356 8.301 1.00 34.22 C ATOM 215 O THR A 13 4.815 6.030 8.851 1.00 63.31 O ATOM 216 CB THR A 13 4.289 8.289 6.814 1.00 54.02 C ATOM 217 OG1 THR A 13 3.952 9.641 6.479 1.00 12.43 O ATOM 218 CG2 THR A 13 4.057 7.390 5.610 1.00 53.31 C ATOM 0 H THR A 13 4.657 8.987 9.275 1.00 51.45 H new ATOM 0 HA THR A 13 2.394 7.925 7.776 1.00 5.21 H new ATOM 0 HB THR A 13 5.342 8.235 7.089 1.00 54.02 H new ATOM 0 HG1 THR A 13 4.490 9.932 5.713 1.00 12.43 H new ATOM 0 HG21 THR A 13 4.659 7.741 4.772 1.00 53.31 H new ATOM 0 HG22 THR A 13 4.342 6.368 5.859 1.00 53.31 H new ATOM 0 HG23 THR A 13 3.003 7.416 5.335 1.00 53.31 H new ATOM 226 N TYR A 14 2.843 5.477 7.921 1.00 40.31 N ATOM 227 CA TYR A 14 3.021 4.044 8.135 1.00 64.33 C ATOM 228 C TYR A 14 2.946 3.283 6.815 1.00 32.53 C ATOM 229 O TYR A 14 2.267 3.704 5.879 1.00 41.03 O ATOM 230 CB TYR A 14 1.958 3.518 9.101 1.00 72.52 C ATOM 231 CG TYR A 14 2.396 3.530 10.548 1.00 3.21 C ATOM 232 CD1 TYR A 14 2.654 4.727 11.206 1.00 45.41 C ATOM 233 CD2 TYR A 14 2.551 2.346 11.259 1.00 45.53 C ATOM 234 CE1 TYR A 14 3.056 4.743 12.527 1.00 11.30 C ATOM 235 CE2 TYR A 14 2.950 2.353 12.580 1.00 52.02 C ATOM 236 CZ TYR A 14 3.202 3.554 13.211 1.00 62.14 C ATOM 237 OH TYR A 14 3.600 3.566 14.528 1.00 32.23 O ATOM 0 H TYR A 14 1.967 5.730 7.464 1.00 40.31 H new ATOM 0 HA TYR A 14 4.008 3.886 8.569 1.00 64.33 H new ATOM 0 HB2 TYR A 14 1.056 4.121 8.998 1.00 72.52 H new ATOM 0 HB3 TYR A 14 1.695 2.499 8.818 1.00 72.52 H new ATOM 0 HD1 TYR A 14 2.538 5.660 10.675 1.00 45.41 H new ATOM 0 HD2 TYR A 14 2.356 1.404 10.769 1.00 45.53 H new ATOM 0 HE1 TYR A 14 3.255 5.682 13.022 1.00 11.30 H new ATOM 0 HE2 TYR A 14 3.064 1.423 13.117 1.00 52.02 H new ATOM 0 HH TYR A 14 3.653 2.646 14.862 1.00 32.23 H new ATOM 247 N CYS A 15 3.650 2.158 6.749 1.00 61.20 N ATOM 248 CA CYS A 15 3.665 1.335 5.546 1.00 31.52 C ATOM 249 C CYS A 15 3.573 -0.147 5.898 1.00 31.34 C ATOM 250 O CYS A 15 4.175 -0.603 6.871 1.00 2.31 O ATOM 251 CB CYS A 15 4.938 1.600 4.738 1.00 42.25 C ATOM 252 SG CYS A 15 5.143 3.335 4.221 1.00 63.15 S ATOM 0 H CYS A 15 4.218 1.795 7.515 1.00 61.20 H new ATOM 0 HA CYS A 15 2.797 1.601 4.943 1.00 31.52 H new ATOM 0 HB2 CYS A 15 5.802 1.305 5.334 1.00 42.25 H new ATOM 0 HB3 CYS A 15 4.931 0.966 3.851 1.00 42.25 H new ATOM 257 N ARG A 16 2.816 -0.893 5.101 1.00 21.00 N ATOM 258 CA ARG A 16 2.643 -2.323 5.329 1.00 21.34 C ATOM 259 C ARG A 16 3.995 -3.023 5.439 1.00 31.24 C ATOM 260 O ARG A 16 4.158 -3.963 6.215 1.00 44.23 O ATOM 261 CB ARG A 16 1.824 -2.946 4.198 1.00 0.01 C ATOM 262 CG ARG A 16 2.274 -2.517 2.812 1.00 33.34 C ATOM 263 CD ARG A 16 2.010 -3.602 1.779 1.00 61.15 C ATOM 264 NE ARG A 16 0.628 -4.073 1.821 1.00 4.22 N ATOM 265 CZ ARG A 16 0.141 -4.997 1.000 1.00 51.31 C ATOM 266 NH1 ARG A 16 0.920 -5.547 0.080 1.00 71.24 N1+ ATOM 267 NH2 ARG A 16 -1.128 -5.372 1.101 1.00 60.23 N ATOM 0 H ARG A 16 2.312 -0.531 4.291 1.00 21.00 H new ATOM 0 HA ARG A 16 2.108 -2.454 6.270 1.00 21.34 H new ATOM 0 HB2 ARG A 16 1.887 -4.032 4.271 1.00 0.01 H new ATOM 0 HB3 ARG A 16 0.776 -2.678 4.330 1.00 0.01 H new ATOM 0 HG2 ARG A 16 1.751 -1.605 2.525 1.00 33.34 H new ATOM 0 HG3 ARG A 16 3.338 -2.282 2.830 1.00 33.34 H new ATOM 0 HD2 ARG A 16 2.232 -3.217 0.784 1.00 61.15 H new ATOM 0 HD3 ARG A 16 2.684 -4.440 1.954 1.00 61.15 H new ATOM 0 HE ARG A 16 0.003 -3.670 2.519 1.00 4.22 H new ATOM 0 HH11 ARG A 16 1.896 -5.261 0.001 1.00 71.24 H new ATOM 0 HH12 ARG A 16 0.544 -6.256 -0.549 1.00 71.24 H new ATOM 0 HH21 ARG A 16 -1.729 -4.951 1.809 1.00 60.23 H new ATOM 0 HH22 ARG A 16 -1.502 -6.081 0.471 1.00 60.23 H new ATOM 281 N GLY A 17 4.962 -2.557 4.653 1.00 63.25 N ATOM 282 CA GLY A 17 6.287 -3.151 4.675 1.00 42.35 C ATOM 283 C GLY A 17 6.865 -3.223 6.075 1.00 12.44 C ATOM 284 O GLY A 17 7.601 -4.154 6.401 1.00 52.12 O ATOM 0 H GLY A 17 4.852 -1.780 4.002 1.00 63.25 H new ATOM 0 HA2 GLY A 17 6.239 -4.155 4.252 1.00 42.35 H new ATOM 0 HA3 GLY A 17 6.954 -2.569 4.039 1.00 42.35 H new