USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 146 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 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= -0.143 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.224 -8.266 -11.687 1.00 0.00 N ATOM 2 CA ARG A 1 11.576 -8.529 -10.369 1.00 0.00 C ATOM 3 C ARG A 1 10.291 -7.705 -10.239 1.00 0.00 C ATOM 4 O ARG A 1 9.722 -7.269 -11.221 1.00 0.00 O ATOM 5 CB ARG A 1 12.608 -8.090 -9.325 1.00 0.00 C ATOM 6 CG ARG A 1 13.035 -9.297 -8.486 1.00 0.00 C ATOM 7 CD ARG A 1 13.289 -8.855 -7.042 1.00 0.00 C ATOM 8 NE ARG A 1 12.545 -9.835 -6.203 1.00 0.00 N ATOM 9 CZ ARG A 1 13.168 -10.504 -5.272 1.00 0.00 C ATOM 10 NH1 ARG A 1 13.471 -9.925 -4.144 1.00 0.00 N ATOM 11 NH2 ARG A 1 13.486 -11.754 -5.470 1.00 0.00 N ATOM 0 H1 ARG A 1 13.094 -8.830 -11.765 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.572 -8.529 -12.453 1.00 0.00 H new ATOM 0 H3 ARG A 1 12.458 -7.256 -11.763 1.00 0.00 H new ATOM 0 HA ARG A 1 11.295 -9.575 -10.247 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.476 -7.652 -9.818 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.184 -7.319 -8.682 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.260 -10.063 -8.512 1.00 0.00 H new ATOM 0 HG3 ARG A 1 13.937 -9.743 -8.905 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.354 -8.863 -6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.933 -7.839 -6.872 1.00 0.00 H new ATOM 0 HE ARG A 1 11.548 -9.983 -6.356 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.221 -8.948 -3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 1 13.958 -10.449 -3.417 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.248 -12.207 -6.352 1.00 0.00 H new ATOM 0 HH22 ARG A 1 13.973 -12.278 -4.743 1.00 0.00 H new ATOM 27 N GLY A 2 9.830 -7.493 -9.035 1.00 0.00 N ATOM 28 CA GLY A 2 8.582 -6.700 -8.842 1.00 0.00 C ATOM 29 C GLY A 2 8.924 -5.330 -8.253 1.00 0.00 C ATOM 30 O GLY A 2 8.211 -4.365 -8.451 1.00 0.00 O ATOM 0 H GLY A 2 10.264 -7.835 -8.177 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.067 -6.578 -9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.901 -7.232 -8.177 1.00 0.00 H new ATOM 34 N GLY A 3 10.007 -5.236 -7.529 1.00 0.00 N ATOM 35 CA GLY A 3 10.394 -3.930 -6.925 1.00 0.00 C ATOM 36 C GLY A 3 11.529 -4.137 -5.958 1.00 0.00 C ATOM 37 O GLY A 3 11.504 -5.035 -5.138 1.00 0.00 O ATOM 0 H GLY A 3 10.641 -6.010 -7.330 1.00 0.00 H new ATOM 0 HA2 GLY A 3 10.692 -3.231 -7.706 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.540 -3.489 -6.410 1.00 0.00 H new ATOM 41 N ARG A 4 12.511 -3.290 -6.016 1.00 0.00 N ATOM 42 CA ARG A 4 13.615 -3.425 -5.067 1.00 0.00 C ATOM 43 C ARG A 4 13.783 -2.096 -4.361 1.00 0.00 C ATOM 44 O ARG A 4 14.287 -1.138 -4.916 1.00 0.00 O ATOM 45 CB ARG A 4 14.865 -3.757 -5.889 1.00 0.00 C ATOM 46 CG ARG A 4 14.601 -4.959 -6.809 1.00 0.00 C ATOM 47 CD ARG A 4 13.827 -4.536 -8.073 1.00 0.00 C ATOM 48 NE ARG A 4 14.205 -3.117 -8.344 1.00 0.00 N ATOM 49 CZ ARG A 4 15.040 -2.838 -9.308 1.00 0.00 C ATOM 50 NH1 ARG A 4 16.228 -3.375 -9.319 1.00 0.00 N ATOM 51 NH2 ARG A 4 14.684 -2.021 -10.261 1.00 0.00 N ATOM 0 H ARG A 4 12.588 -2.518 -6.679 1.00 0.00 H new ATOM 0 HA ARG A 4 13.438 -4.203 -4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 4 15.155 -2.892 -6.485 1.00 0.00 H new ATOM 0 HB3 ARG A 4 15.698 -3.978 -5.222 1.00 0.00 H new ATOM 0 HG2 ARG A 4 15.548 -5.416 -7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.033 -5.716 -6.268 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.085 -5.175 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 4 12.752 -4.629 -7.919 1.00 0.00 H new ATOM 0 HE ARG A 4 13.811 -2.366 -7.777 1.00 0.00 H new ATOM 0 HH11 ARG A 4 16.506 -4.014 -8.574 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.880 -3.156 -10.073 1.00 0.00 H new ATOM 0 HH21 ARG A 4 13.754 -1.601 -10.252 1.00 0.00 H new ATOM 0 HH22 ARG A 4 15.335 -1.802 -11.015 1.00 0.00 H new ATOM 65 N LEU A 5 13.360 -2.032 -3.145 1.00 0.00 N ATOM 66 CA LEU A 5 13.481 -0.776 -2.388 1.00 0.00 C ATOM 67 C LEU A 5 14.446 -0.989 -1.236 1.00 0.00 C ATOM 68 O LEU A 5 14.172 -1.702 -0.296 1.00 0.00 O ATOM 69 CB LEU A 5 12.063 -0.484 -1.885 1.00 0.00 C ATOM 70 CG LEU A 5 11.099 -0.322 -3.074 1.00 0.00 C ATOM 71 CD1 LEU A 5 11.739 0.553 -4.154 1.00 0.00 C ATOM 72 CD2 LEU A 5 10.768 -1.694 -3.674 1.00 0.00 C ATOM 0 H LEU A 5 12.930 -2.805 -2.637 1.00 0.00 H new ATOM 0 HA LEU A 5 13.865 0.055 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 5 11.724 -1.295 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.063 0.424 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 5 10.184 0.150 -2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.049 0.661 -4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.964 1.536 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.660 0.086 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.085 -1.568 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.685 -2.171 -4.020 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.298 -2.319 -2.915 1.00 0.00 H new ATOM 84 N CYS A 6 15.575 -0.372 -1.319 1.00 0.00 N ATOM 85 CA CYS A 6 16.596 -0.518 -0.241 1.00 0.00 C ATOM 86 C CYS A 6 17.457 0.727 -0.163 1.00 0.00 C ATOM 87 O CYS A 6 18.084 1.139 -1.119 1.00 0.00 O ATOM 88 CB CYS A 6 17.430 -1.741 -0.623 1.00 0.00 C ATOM 89 SG CYS A 6 18.218 -2.419 0.860 1.00 0.00 S ATOM 0 H CYS A 6 15.847 0.236 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 6 16.139 -0.645 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 6 16.796 -2.496 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 6 18.187 -1.464 -1.356 1.00 0.00 H new ATOM 94 N TYR A 7 17.457 1.338 0.978 1.00 0.00 N ATOM 95 CA TYR A 7 18.226 2.578 1.177 1.00 0.00 C ATOM 96 C TYR A 7 18.266 2.870 2.652 1.00 0.00 C ATOM 97 O TYR A 7 17.476 2.368 3.433 1.00 0.00 O ATOM 98 CB TYR A 7 17.450 3.663 0.462 1.00 0.00 C ATOM 99 CG TYR A 7 16.058 3.282 0.477 1.00 0.00 C ATOM 100 CD1 TYR A 7 15.486 2.882 -0.698 1.00 0.00 C ATOM 101 CD2 TYR A 7 15.362 3.309 1.664 1.00 0.00 C ATOM 102 CE1 TYR A 7 14.167 2.494 -0.721 1.00 0.00 C ATOM 103 CE2 TYR A 7 14.037 2.927 1.675 1.00 0.00 C ATOM 104 CZ TYR A 7 13.419 2.513 0.474 1.00 0.00 C ATOM 105 OH TYR A 7 12.093 2.126 0.472 1.00 0.00 O ATOM 0 H TYR A 7 16.943 1.020 1.799 1.00 0.00 H new ATOM 0 HA TYR A 7 19.246 2.508 0.800 1.00 0.00 H new ATOM 0 HB2 TYR A 7 17.590 4.624 0.957 1.00 0.00 H new ATOM 0 HB3 TYR A 7 17.805 3.777 -0.562 1.00 0.00 H new ATOM 0 HD1 TYR A 7 16.069 2.871 -1.607 1.00 0.00 H new ATOM 0 HD2 TYR A 7 15.847 3.625 2.575 1.00 0.00 H new ATOM 0 HE1 TYR A 7 13.708 2.178 -1.646 1.00 0.00 H new ATOM 0 HE2 TYR A 7 13.475 2.944 2.597 1.00 0.00 H new ATOM 0 HH TYR A 7 11.730 2.199 1.379 1.00 0.00 H new ATOM 115 N CYS A 8 19.179 3.661 3.029 1.00 0.00 N ATOM 116 CA CYS A 8 19.317 4.006 4.459 1.00 0.00 C ATOM 117 C CYS A 8 19.756 5.457 4.643 1.00 0.00 C ATOM 118 O CYS A 8 20.803 5.884 4.199 1.00 0.00 O ATOM 119 CB CYS A 8 20.361 3.038 4.958 1.00 0.00 C ATOM 120 SG CYS A 8 20.257 2.896 6.759 1.00 0.00 S ATOM 0 H CYS A 8 19.859 4.102 2.409 1.00 0.00 H new ATOM 0 HA CYS A 8 18.378 3.926 5.007 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.213 2.061 4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 8 21.355 3.380 4.668 1.00 0.00 H new ATOM 125 N ARG A 9 18.922 6.200 5.293 1.00 0.00 N ATOM 126 CA ARG A 9 19.166 7.639 5.554 1.00 0.00 C ATOM 127 C ARG A 9 18.972 7.920 7.046 1.00 0.00 C ATOM 128 O ARG A 9 18.038 7.425 7.642 1.00 0.00 O ATOM 129 CB ARG A 9 18.109 8.367 4.735 1.00 0.00 C ATOM 130 CG ARG A 9 18.571 8.464 3.284 1.00 0.00 C ATOM 131 CD ARG A 9 18.308 7.141 2.559 1.00 0.00 C ATOM 132 NE ARG A 9 19.639 6.729 2.028 1.00 0.00 N ATOM 133 CZ ARG A 9 19.767 6.384 0.775 1.00 0.00 C ATOM 134 NH1 ARG A 9 19.120 7.036 -0.153 1.00 0.00 N ATOM 135 NH2 ARG A 9 20.547 5.390 0.448 1.00 0.00 N ATOM 0 H ARG A 9 18.040 5.855 5.672 1.00 0.00 H new ATOM 0 HA ARG A 9 20.174 7.955 5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.159 7.835 4.791 1.00 0.00 H new ATOM 0 HB3 ARG A 9 17.940 9.364 5.142 1.00 0.00 H new ATOM 0 HG2 ARG A 9 18.045 9.275 2.780 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.634 8.703 3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 9 17.903 6.391 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 9 17.583 7.267 1.755 1.00 0.00 H new ATOM 0 HE ARG A 9 20.451 6.717 2.645 1.00 0.00 H new ATOM 0 HH11 ARG A 9 18.514 7.816 0.100 1.00 0.00 H new ATOM 0 HH12 ARG A 9 19.221 6.765 -1.131 1.00 0.00 H new ATOM 0 HH21 ARG A 9 21.057 4.882 1.171 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.647 5.121 -0.531 1.00 0.00 H new ATOM 149 N PRO A 10 19.852 8.690 7.626 1.00 0.00 N ATOM 150 CA PRO A 10 19.735 8.992 9.074 1.00 0.00 C ATOM 151 C PRO A 10 18.339 9.557 9.385 1.00 0.00 C ATOM 152 O PRO A 10 17.899 9.561 10.519 1.00 0.00 O ATOM 153 CB PRO A 10 20.874 9.986 9.321 1.00 0.00 C ATOM 154 CG PRO A 10 21.168 10.547 7.969 1.00 0.00 C ATOM 155 CD PRO A 10 20.985 9.389 7.022 1.00 0.00 C ATOM 0 HA PRO A 10 19.826 8.124 9.728 1.00 0.00 H new ATOM 0 HB2 PRO A 10 20.577 10.767 10.021 1.00 0.00 H new ATOM 0 HB3 PRO A 10 21.748 9.493 9.747 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.492 11.367 7.726 1.00 0.00 H new ATOM 0 HG3 PRO A 10 22.182 10.943 7.917 1.00 0.00 H new ATOM 0 HD2 PRO A 10 20.768 9.721 6.007 1.00 0.00 H new ATOM 0 HD3 PRO A 10 21.873 8.759 6.968 1.00 0.00 H new ATOM 163 N ARG A 11 17.621 9.986 8.374 1.00 0.00 N ATOM 164 CA ARG A 11 16.235 10.495 8.586 1.00 0.00 C ATOM 165 C ARG A 11 15.262 9.317 8.652 1.00 0.00 C ATOM 166 O ARG A 11 14.217 9.377 9.267 1.00 0.00 O ATOM 167 CB ARG A 11 15.953 11.367 7.366 1.00 0.00 C ATOM 168 CG ARG A 11 16.779 12.649 7.455 1.00 0.00 C ATOM 169 CD ARG A 11 16.702 13.391 6.120 1.00 0.00 C ATOM 170 NE ARG A 11 15.275 13.801 5.995 1.00 0.00 N ATOM 171 CZ ARG A 11 14.908 14.601 5.032 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.729 14.134 3.828 1.00 0.00 N ATOM 173 NH2 ARG A 11 14.717 15.870 5.276 1.00 0.00 N ATOM 0 H ARG A 11 17.941 10.004 7.406 1.00 0.00 H new ATOM 0 HA ARG A 11 16.123 11.054 9.515 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.200 10.825 6.453 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.891 11.608 7.316 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.404 13.282 8.259 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.816 12.412 7.694 1.00 0.00 H new ATOM 0 HD2 ARG A 11 17.365 14.256 6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.003 12.749 5.292 1.00 0.00 H new ATOM 0 HE ARG A 11 14.585 13.456 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.876 13.143 3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.442 14.760 3.076 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.855 16.234 6.219 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.430 16.496 4.524 1.00 0.00 H new ATOM 187 N PHE A 12 15.610 8.260 7.988 1.00 0.00 N ATOM 188 CA PHE A 12 14.753 7.043 7.930 1.00 0.00 C ATOM 189 C PHE A 12 15.562 5.979 7.218 1.00 0.00 C ATOM 190 O PHE A 12 16.481 6.304 6.494 1.00 0.00 O ATOM 191 CB PHE A 12 13.591 7.437 7.047 1.00 0.00 C ATOM 192 CG PHE A 12 14.204 7.941 5.779 1.00 0.00 C ATOM 193 CD1 PHE A 12 14.536 7.053 4.755 1.00 0.00 C ATOM 194 CD2 PHE A 12 14.483 9.293 5.659 1.00 0.00 C ATOM 195 CE1 PHE A 12 15.143 7.533 3.595 1.00 0.00 C ATOM 196 CE2 PHE A 12 15.090 9.784 4.506 1.00 0.00 C ATOM 197 CZ PHE A 12 15.420 8.904 3.464 1.00 0.00 C ATOM 0 H PHE A 12 16.482 8.182 7.464 1.00 0.00 H new ATOM 0 HA PHE A 12 14.426 6.683 8.905 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.938 6.586 6.856 1.00 0.00 H new ATOM 0 HB3 PHE A 12 12.981 8.206 7.521 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.324 5.999 4.860 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.229 9.968 6.463 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.400 6.851 2.798 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.306 10.838 4.414 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.885 9.279 2.565 1.00 0.00 H new ATOM 207 N CYS A 13 15.255 4.735 7.350 1.00 0.00 N ATOM 208 CA CYS A 13 16.072 3.769 6.597 1.00 0.00 C ATOM 209 C CYS A 13 15.442 2.377 6.660 1.00 0.00 C ATOM 210 O CYS A 13 15.122 1.877 7.720 1.00 0.00 O ATOM 211 CB CYS A 13 17.433 3.838 7.292 1.00 0.00 C ATOM 212 SG CYS A 13 18.358 2.290 7.092 1.00 0.00 S ATOM 0 H CYS A 13 14.503 4.353 7.924 1.00 0.00 H new ATOM 0 HA CYS A 13 16.154 3.990 5.533 1.00 0.00 H new ATOM 0 HB2 CYS A 13 18.012 4.665 6.881 1.00 0.00 H new ATOM 0 HB3 CYS A 13 17.291 4.045 8.353 1.00 0.00 H new ATOM 217 N VAL A 14 15.251 1.759 5.528 1.00 0.00 N ATOM 218 CA VAL A 14 14.626 0.411 5.508 1.00 0.00 C ATOM 219 C VAL A 14 14.885 -0.283 4.166 1.00 0.00 C ATOM 220 O VAL A 14 15.137 0.352 3.155 1.00 0.00 O ATOM 221 CB VAL A 14 13.133 0.684 5.719 1.00 0.00 C ATOM 222 CG1 VAL A 14 12.287 -0.344 4.960 1.00 0.00 C ATOM 223 CG2 VAL A 14 12.810 0.601 7.212 1.00 0.00 C ATOM 0 H VAL A 14 15.503 2.133 4.613 1.00 0.00 H new ATOM 0 HA VAL A 14 15.031 -0.255 6.270 1.00 0.00 H new ATOM 0 HB VAL A 14 12.900 1.680 5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 14 11.229 -0.135 5.121 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.511 -0.284 3.895 1.00 0.00 H new ATOM 0 HG13 VAL A 14 12.518 -1.345 5.323 1.00 0.00 H new ATOM 0 HG21 VAL A 14 11.748 0.795 7.366 1.00 0.00 H new ATOM 0 HG22 VAL A 14 13.055 -0.395 7.582 1.00 0.00 H new ATOM 0 HG23 VAL A 14 13.397 1.344 7.753 1.00 0.00 H new ATOM 233 N CYS A 15 14.819 -1.584 4.158 1.00 0.00 N ATOM 234 CA CYS A 15 15.047 -2.345 2.897 1.00 0.00 C ATOM 235 C CYS A 15 13.874 -3.292 2.634 1.00 0.00 C ATOM 236 O CYS A 15 13.437 -4.020 3.503 1.00 0.00 O ATOM 237 CB CYS A 15 16.332 -3.136 3.118 1.00 0.00 C ATOM 238 SG CYS A 15 16.908 -3.801 1.535 1.00 0.00 S ATOM 0 H CYS A 15 14.615 -2.158 4.976 1.00 0.00 H new ATOM 0 HA CYS A 15 15.128 -1.684 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 15 17.097 -2.494 3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 15 16.156 -3.948 3.824 1.00 0.00 H new ATOM 243 N VAL A 16 13.376 -3.282 1.432 1.00 0.00 N ATOM 244 CA VAL A 16 12.236 -4.160 1.056 1.00 0.00 C ATOM 245 C VAL A 16 12.261 -4.378 -0.443 1.00 0.00 C ATOM 246 O VAL A 16 12.391 -3.452 -1.219 1.00 0.00 O ATOM 247 CB VAL A 16 10.968 -3.405 1.473 1.00 0.00 C ATOM 248 CG1 VAL A 16 9.732 -4.187 1.022 1.00 0.00 C ATOM 249 CG2 VAL A 16 10.932 -3.248 2.995 1.00 0.00 C ATOM 0 H VAL A 16 13.719 -2.688 0.677 1.00 0.00 H new ATOM 0 HA VAL A 16 12.282 -5.136 1.539 1.00 0.00 H new ATOM 0 HB VAL A 16 10.973 -2.420 1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 16 8.832 -3.649 1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.747 -4.297 -0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.735 -5.173 1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.029 -2.711 3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 16 10.934 -4.233 3.462 1.00 0.00 H new ATOM 0 HG23 VAL A 16 11.808 -2.689 3.324 1.00 0.00 H new ATOM 259 N GLY A 17 12.138 -5.599 -0.852 1.00 0.00 N ATOM 260 CA GLY A 17 12.153 -5.896 -2.294 1.00 0.00 C ATOM 261 C GLY A 17 11.616 -7.286 -2.490 1.00 0.00 C ATOM 262 O GLY A 17 12.270 -8.264 -2.182 1.00 0.00 O ATOM 0 H GLY A 17 12.027 -6.409 -0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.545 -5.173 -2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 17 13.167 -5.821 -2.688 1.00 0.00 H new ATOM 266 N ARG A 18 10.425 -7.393 -2.984 1.00 0.00 N ATOM 267 CA ARG A 18 9.862 -8.735 -3.170 1.00 0.00 C ATOM 268 C ARG A 18 8.598 -8.696 -4.037 1.00 0.00 C ATOM 269 O ARG A 18 8.439 -7.738 -4.775 1.00 0.00 O ATOM 270 CB ARG A 18 9.586 -9.226 -1.739 1.00 0.00 C ATOM 271 CG ARG A 18 8.283 -8.637 -1.192 1.00 0.00 C ATOM 272 CD ARG A 18 8.415 -7.122 -1.063 1.00 0.00 C ATOM 273 NE ARG A 18 7.810 -6.586 -2.311 1.00 0.00 N ATOM 274 CZ ARG A 18 7.987 -5.334 -2.637 1.00 0.00 C ATOM 275 NH1 ARG A 18 8.292 -5.016 -3.865 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.857 -4.400 -1.734 1.00 0.00 N ATOM 277 OXT ARG A 18 7.813 -9.625 -3.946 1.00 0.00 O ATOM 0 H ARG A 18 9.826 -6.616 -3.263 1.00 0.00 H new ATOM 0 HA ARG A 18 10.534 -9.408 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 18 9.528 -10.314 -1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 18 10.415 -8.946 -1.090 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.455 -8.884 -1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.054 -9.075 -0.221 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.895 -6.752 -0.179 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.458 -6.822 -0.967 1.00 0.00 H new ATOM 0 HE ARG A 18 7.257 -7.196 -2.912 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.392 -5.745 -4.571 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.430 -4.038 -4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.617 -4.648 -0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.995 -3.422 -1.988 1.00 0.00 H new TER 291 ARG A 18