USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 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= -0.162 X(o=-0.16,f=-0.36) 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 -2.052 1.552 1.704 1.00 0.00 N ATOM 16 CA CYS A 2 -2.856 2.654 2.255 1.00 0.00 C ATOM 17 C CYS A 2 -2.546 2.819 3.744 1.00 0.00 C ATOM 18 O CYS A 2 -2.619 1.884 4.521 1.00 0.00 O ATOM 19 CB CYS A 2 -4.322 2.329 2.033 1.00 0.00 C ATOM 20 SG CYS A 2 -4.959 2.207 0.341 1.00 0.00 S ATOM 0 HA CYS A 2 -2.618 3.594 1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.525 1.380 2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.908 3.090 2.549 1.00 0.00 H new ATOM 25 N ARG A 3 -2.189 4.034 4.071 1.00 0.00 N ATOM 26 CA ARG A 3 -1.846 4.410 5.472 1.00 0.00 C ATOM 27 C ARG A 3 -2.388 5.828 5.747 1.00 0.00 C ATOM 28 O ARG A 3 -2.756 6.530 4.823 1.00 0.00 O ATOM 29 CB ARG A 3 -0.304 4.315 5.593 1.00 0.00 C ATOM 30 CG ARG A 3 0.136 4.485 7.063 1.00 0.00 C ATOM 31 CD ARG A 3 0.646 5.919 7.309 1.00 0.00 C ATOM 32 NE ARG A 3 2.095 5.935 6.968 1.00 0.00 N ATOM 33 CZ ARG A 3 2.951 6.072 7.938 1.00 0.00 C ATOM 34 NH1 ARG A 3 3.152 5.046 8.713 1.00 0.00 N ATOM 35 NH2 ARG A 3 3.549 7.212 8.091 1.00 0.00 N ATOM 0 H ARG A 3 -2.120 4.802 3.404 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.296 3.752 6.215 1.00 0.00 H new ATOM 0 HB2 ARG A 3 0.037 3.352 5.214 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.163 5.083 4.977 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.702 4.271 7.727 1.00 0.00 H new ATOM 0 HG3 ARG A 3 0.922 3.767 7.299 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.098 6.633 6.694 1.00 0.00 H new ATOM 0 HD3 ARG A 3 0.492 6.209 8.348 1.00 0.00 H new ATOM 0 HE ARG A 3 2.408 5.841 6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 3 2.646 4.176 8.548 1.00 0.00 H new ATOM 0 HH12 ARG A 3 3.815 5.112 9.485 1.00 0.00 H new ATOM 0 HH21 ARG A 3 3.345 7.984 7.456 1.00 0.00 H new ATOM 0 HH22 ARG A 3 4.223 7.337 8.846 1.00 0.00 H new ATOM 49 N ARG A 4 -2.400 6.222 6.995 1.00 0.00 N ATOM 50 CA ARG A 4 -2.912 7.575 7.382 1.00 0.00 C ATOM 51 C ARG A 4 -1.723 8.486 7.725 1.00 0.00 C ATOM 52 O ARG A 4 -0.765 8.036 8.322 1.00 0.00 O ATOM 53 CB ARG A 4 -3.819 7.399 8.602 1.00 0.00 C ATOM 54 CG ARG A 4 -4.947 8.432 8.592 1.00 0.00 C ATOM 55 CD ARG A 4 -5.680 8.359 9.945 1.00 0.00 C ATOM 56 NE ARG A 4 -7.036 8.954 9.745 1.00 0.00 N ATOM 57 CZ ARG A 4 -7.321 10.125 10.220 1.00 0.00 C ATOM 58 NH1 ARG A 4 -7.234 10.324 11.499 1.00 0.00 N ATOM 59 NH2 ARG A 4 -7.675 11.026 9.357 1.00 0.00 N ATOM 0 H ARG A 4 -2.071 5.655 7.776 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.472 8.031 6.566 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.240 6.394 8.606 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.233 7.503 9.515 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.545 9.432 8.431 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.639 8.231 7.774 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.759 7.326 10.285 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.129 8.905 10.711 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.745 8.433 9.229 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.945 9.564 12.115 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.455 11.240 11.889 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.717 10.793 8.365 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.912 11.967 9.670 1.00 0.00 H new ATOM 73 N LEU A 5 -1.820 9.731 7.348 1.00 0.00 N ATOM 74 CA LEU A 5 -0.738 10.736 7.611 1.00 0.00 C ATOM 75 C LEU A 5 -1.379 12.089 7.890 1.00 0.00 C ATOM 76 O LEU A 5 -2.549 12.250 7.618 1.00 0.00 O ATOM 77 CB LEU A 5 0.209 10.883 6.380 1.00 0.00 C ATOM 78 CG LEU A 5 -0.447 11.515 5.143 1.00 0.00 C ATOM 79 CD1 LEU A 5 0.623 11.842 4.128 1.00 0.00 C ATOM 80 CD2 LEU A 5 -1.434 10.577 4.491 1.00 0.00 C ATOM 0 H LEU A 5 -2.628 10.109 6.853 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.153 10.394 8.465 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.068 11.488 6.669 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.589 9.898 6.110 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.975 12.410 5.471 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.164 12.291 3.247 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.335 12.543 4.563 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.143 10.928 3.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.876 11.062 3.620 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.920 9.668 4.179 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.220 10.323 5.203 1.00 0.00 H new ATOM 92 N CYS A 6 -0.640 13.034 8.402 1.00 0.00 N ATOM 93 CA CYS A 6 -1.236 14.365 8.681 1.00 0.00 C ATOM 94 C CYS A 6 -0.343 15.436 8.094 1.00 0.00 C ATOM 95 O CYS A 6 0.855 15.240 8.010 1.00 0.00 O ATOM 96 CB CYS A 6 -1.372 14.468 10.186 1.00 0.00 C ATOM 97 SG CYS A 6 -2.485 13.247 10.944 1.00 0.00 S ATOM 0 H CYS A 6 0.348 12.940 8.638 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.218 14.496 8.226 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.383 14.362 10.633 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.730 15.467 10.436 1.00 0.00 H new ATOM 102 N TYR A 7 -0.908 16.552 7.719 1.00 0.00 N ATOM 103 CA TYR A 7 -0.066 17.612 7.136 1.00 0.00 C ATOM 104 C TYR A 7 0.190 18.525 8.330 1.00 0.00 C ATOM 105 O TYR A 7 -0.190 19.678 8.340 1.00 0.00 O ATOM 106 CB TYR A 7 -0.874 18.296 6.053 1.00 0.00 C ATOM 107 CG TYR A 7 -0.004 18.819 4.926 1.00 0.00 C ATOM 108 CD1 TYR A 7 0.422 17.947 3.949 1.00 0.00 C ATOM 109 CD2 TYR A 7 0.352 20.152 4.861 1.00 0.00 C ATOM 110 CE1 TYR A 7 1.197 18.404 2.910 1.00 0.00 C ATOM 111 CE2 TYR A 7 1.127 20.603 3.819 1.00 0.00 C ATOM 112 CZ TYR A 7 1.551 19.730 2.840 1.00 0.00 C ATOM 113 OH TYR A 7 2.318 20.169 1.785 1.00 0.00 O ATOM 0 H TYR A 7 -1.903 16.766 7.793 1.00 0.00 H new ATOM 0 HA TYR A 7 0.865 17.283 6.675 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.603 17.594 5.649 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.435 19.123 6.489 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.147 16.904 3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.022 20.838 5.627 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.529 17.718 2.145 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.405 21.645 3.767 1.00 0.00 H new ATOM 0 HH TYR A 7 2.483 21.131 1.878 1.00 0.00 H new ATOM 123 N LYS A 8 0.838 17.947 9.307 1.00 0.00 N ATOM 124 CA LYS A 8 1.191 18.661 10.582 1.00 0.00 C ATOM 125 C LYS A 8 0.153 19.723 10.979 1.00 0.00 C ATOM 126 O LYS A 8 0.456 20.865 11.260 1.00 0.00 O ATOM 127 CB LYS A 8 2.534 19.317 10.389 1.00 0.00 C ATOM 128 CG LYS A 8 3.632 18.261 10.096 1.00 0.00 C ATOM 129 CD LYS A 8 4.666 18.162 11.257 1.00 0.00 C ATOM 130 CE LYS A 8 3.976 17.700 12.563 1.00 0.00 C ATOM 131 NZ LYS A 8 4.993 17.428 13.628 1.00 0.00 N ATOM 0 H LYS A 8 1.150 16.976 9.277 1.00 0.00 H new ATOM 0 HA LYS A 8 1.212 17.929 11.389 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.480 20.029 9.565 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.798 19.883 11.282 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.167 17.288 9.940 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.148 18.520 9.171 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.456 17.460 10.989 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.140 19.131 11.413 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.280 18.467 12.904 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.391 16.800 12.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.512 17.119 14.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.641 16.681 13.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.534 18.295 13.821 1.00 0.00 H new ATOM 145 N GLN A 9 -1.048 19.235 10.977 1.00 0.00 N ATOM 146 CA GLN A 9 -2.275 20.026 11.324 1.00 0.00 C ATOM 147 C GLN A 9 -3.505 19.171 10.955 1.00 0.00 C ATOM 148 O GLN A 9 -4.282 18.797 11.808 1.00 0.00 O ATOM 149 CB GLN A 9 -2.325 21.375 10.508 1.00 0.00 C ATOM 150 CG GLN A 9 -2.963 22.525 11.339 1.00 0.00 C ATOM 151 CD GLN A 9 -4.409 22.203 11.734 1.00 0.00 C ATOM 152 OE1 GLN A 9 -5.202 21.797 10.912 1.00 0.00 O ATOM 153 NE2 GLN A 9 -4.803 22.366 12.963 1.00 0.00 N ATOM 0 H GLN A 9 -1.249 18.264 10.736 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.263 20.269 12.386 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.315 21.658 10.210 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.898 21.226 9.593 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.370 22.697 12.237 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.941 23.448 10.760 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.149 22.707 13.667 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.766 22.153 13.222 1.00 0.00 H new ATOM 162 N ARG A 10 -3.637 18.874 9.691 1.00 0.00 N ATOM 163 CA ARG A 10 -4.755 18.071 9.150 1.00 0.00 C ATOM 164 C ARG A 10 -4.309 16.633 8.929 1.00 0.00 C ATOM 165 O ARG A 10 -3.131 16.388 8.962 1.00 0.00 O ATOM 166 CB ARG A 10 -5.119 18.759 7.872 1.00 0.00 C ATOM 167 CG ARG A 10 -4.035 18.646 6.812 1.00 0.00 C ATOM 168 CD ARG A 10 -4.351 19.598 5.639 1.00 0.00 C ATOM 169 NE ARG A 10 -3.086 19.689 4.852 1.00 0.00 N ATOM 170 CZ ARG A 10 -2.956 19.316 3.610 1.00 0.00 C ATOM 171 NH1 ARG A 10 -3.700 18.350 3.153 1.00 0.00 N ATOM 172 NH2 ARG A 10 -2.073 19.935 2.881 1.00 0.00 N ATOM 0 H ARG A 10 -2.973 19.177 8.978 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.611 18.010 9.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -6.044 18.332 7.486 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.314 19.812 8.075 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.065 18.894 7.243 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.971 17.619 6.452 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.167 19.212 5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.660 20.579 6.001 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.264 20.071 5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.376 17.893 3.765 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.607 18.050 2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.512 20.684 3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.942 19.671 1.904 1.00 0.00 H new ATOM 186 N CYS A 11 -5.233 15.747 8.699 1.00 0.00 N ATOM 187 CA CYS A 11 -4.952 14.308 8.463 1.00 0.00 C ATOM 188 C CYS A 11 -5.687 13.753 7.243 1.00 0.00 C ATOM 189 O CYS A 11 -6.848 14.037 7.019 1.00 0.00 O ATOM 190 CB CYS A 11 -5.324 13.587 9.713 1.00 0.00 C ATOM 191 SG CYS A 11 -4.333 14.048 11.161 1.00 0.00 S ATOM 0 H CYS A 11 -6.226 15.978 8.664 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.896 14.168 8.234 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.375 13.778 9.930 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.223 12.515 9.544 1.00 0.00 H new ATOM 196 N VAL A 12 -4.946 12.965 6.515 1.00 0.00 N ATOM 197 CA VAL A 12 -5.350 12.277 5.268 1.00 0.00 C ATOM 198 C VAL A 12 -4.875 10.820 5.217 1.00 0.00 C ATOM 199 O VAL A 12 -4.304 10.279 6.143 1.00 0.00 O ATOM 200 CB VAL A 12 -4.734 13.050 4.086 1.00 0.00 C ATOM 201 CG1 VAL A 12 -5.614 14.226 3.739 1.00 0.00 C ATOM 202 CG2 VAL A 12 -3.342 13.512 4.461 1.00 0.00 C ATOM 0 H VAL A 12 -3.981 12.757 6.771 1.00 0.00 H new ATOM 0 HA VAL A 12 -6.439 12.259 5.222 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.664 12.402 3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.178 14.773 2.903 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.606 13.869 3.461 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.695 14.887 4.602 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.903 14.059 3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.397 14.163 5.333 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.722 12.646 4.693 1.00 0.00 H new ATOM 212 N THR A 13 -5.148 10.231 4.089 1.00 0.00 N ATOM 213 CA THR A 13 -4.771 8.831 3.798 1.00 0.00 C ATOM 214 C THR A 13 -3.990 8.866 2.476 1.00 0.00 C ATOM 215 O THR A 13 -4.270 9.669 1.603 1.00 0.00 O ATOM 216 CB THR A 13 -6.047 8.024 3.666 1.00 0.00 C ATOM 217 OG1 THR A 13 -6.623 8.055 4.967 1.00 0.00 O ATOM 218 CG2 THR A 13 -5.751 6.569 3.401 1.00 0.00 C ATOM 0 H THR A 13 -5.641 10.691 3.324 1.00 0.00 H new ATOM 0 HA THR A 13 -4.160 8.377 4.578 1.00 0.00 H new ATOM 0 HB THR A 13 -6.664 8.424 2.862 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.463 7.550 4.965 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.687 6.018 3.312 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.185 6.476 2.474 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.167 6.161 4.226 1.00 0.00 H new ATOM 226 N TYR A 14 -3.030 7.993 2.390 1.00 0.00 N ATOM 227 CA TYR A 14 -2.172 7.872 1.189 1.00 0.00 C ATOM 228 C TYR A 14 -2.248 6.400 0.803 1.00 0.00 C ATOM 229 O TYR A 14 -2.087 5.589 1.694 1.00 0.00 O ATOM 230 CB TYR A 14 -0.752 8.249 1.577 1.00 0.00 C ATOM 231 CG TYR A 14 -0.320 9.637 1.070 1.00 0.00 C ATOM 232 CD1 TYR A 14 -1.117 10.743 1.259 1.00 0.00 C ATOM 233 CD2 TYR A 14 0.894 9.805 0.437 1.00 0.00 C ATOM 234 CE1 TYR A 14 -0.716 11.992 0.834 1.00 0.00 C ATOM 235 CE2 TYR A 14 1.297 11.055 0.008 1.00 0.00 C ATOM 236 CZ TYR A 14 0.495 12.165 0.202 1.00 0.00 C ATOM 237 OH TYR A 14 0.866 13.428 -0.217 1.00 0.00 O ATOM 0 H TYR A 14 -2.799 7.334 3.134 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.481 8.516 0.366 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.663 8.225 2.663 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.066 7.499 1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.073 10.631 1.749 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.536 8.951 0.275 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.359 12.844 0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.251 11.167 -0.485 1.00 0.00 H new ATOM 0 HH TYR A 14 1.747 13.385 -0.644 1.00 0.00 H new ATOM 247 N CYS A 15 -2.480 6.105 -0.447 1.00 0.00 N ATOM 248 CA CYS A 15 -2.559 4.685 -0.902 1.00 0.00 C ATOM 249 C CYS A 15 -1.485 4.460 -1.956 1.00 0.00 C ATOM 250 O CYS A 15 -1.633 4.757 -3.124 1.00 0.00 O ATOM 251 CB CYS A 15 -3.951 4.390 -1.483 1.00 0.00 C ATOM 252 SG CYS A 15 -5.274 4.109 -0.278 1.00 0.00 S ATOM 0 H CYS A 15 -2.620 6.797 -1.183 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.397 4.013 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.240 5.225 -2.122 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.877 3.510 -2.122 1.00 0.00 H new ATOM 257 N ARG A 16 -0.397 3.926 -1.485 1.00 0.00 N ATOM 258 CA ARG A 16 0.771 3.631 -2.366 1.00 0.00 C ATOM 259 C ARG A 16 0.562 2.211 -2.864 1.00 0.00 C ATOM 260 O ARG A 16 1.281 1.263 -2.609 1.00 0.00 O ATOM 261 CB ARG A 16 1.944 3.771 -1.512 1.00 0.00 C ATOM 262 CG ARG A 16 3.283 3.671 -2.281 1.00 0.00 C ATOM 263 CD ARG A 16 4.433 3.848 -1.272 1.00 0.00 C ATOM 264 NE ARG A 16 4.132 5.085 -0.477 1.00 0.00 N ATOM 265 CZ ARG A 16 4.043 5.048 0.821 1.00 0.00 C ATOM 266 NH1 ARG A 16 3.485 4.033 1.407 1.00 0.00 N ATOM 267 NH2 ARG A 16 4.527 6.050 1.485 1.00 0.00 N ATOM 0 H ARG A 16 -0.262 3.675 -0.506 1.00 0.00 H new ATOM 0 HA ARG A 16 0.889 4.284 -3.231 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.899 4.733 -1.001 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.918 2.999 -0.743 1.00 0.00 H new ATOM 0 HG2 ARG A 16 3.362 2.706 -2.782 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.335 4.437 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.510 2.979 -0.619 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.388 3.944 -1.789 1.00 0.00 H new ATOM 0 HE ARG A 16 3.995 5.971 -0.963 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.115 3.263 0.850 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.416 4.006 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.958 6.830 0.989 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.477 6.059 2.504 1.00 0.00 H new