USER MOD reduce.3.24.130724 H: found=0, std=0, add=134, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 136 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 18 ARG C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.172 (180deg=-0.172) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.066 -0.999 1.293 1.00 0.00 N ATOM 2 CA GLY A 1 -12.442 -2.142 0.492 1.00 0.00 C ATOM 3 C GLY A 1 -11.370 -2.552 -0.515 1.00 0.00 C ATOM 4 O GLY A 1 -11.591 -3.432 -1.343 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.835 -0.771 1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.654 -2.985 1.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.365 -1.915 -0.042 1.00 0.00 H new ATOM 8 N VAL A 2 -10.213 -1.927 -0.452 1.00 0.00 N ATOM 9 CA VAL A 2 -9.137 -2.217 -1.377 1.00 0.00 C ATOM 10 C VAL A 2 -7.998 -2.892 -0.632 1.00 0.00 C ATOM 11 O VAL A 2 -7.657 -2.481 0.479 1.00 0.00 O ATOM 12 CB VAL A 2 -8.614 -0.914 -2.062 1.00 0.00 C ATOM 13 CG1 VAL A 2 -7.500 -1.214 -3.063 1.00 0.00 C ATOM 14 CG2 VAL A 2 -9.753 -0.173 -2.748 1.00 0.00 C ATOM 0 H VAL A 2 -9.992 -1.208 0.237 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.521 -2.880 -2.153 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.200 -0.277 -1.280 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.161 -0.284 -3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.666 -1.690 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.877 -1.882 -3.837 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.367 0.731 -3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.200 -0.815 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.509 0.096 -2.010 1.00 0.00 H new ATOM 37 N ARG A 4 -4.177 -4.034 -1.530 1.00 0.00 N ATOM 38 CA ARG A 4 -3.053 -4.064 -2.439 1.00 0.00 C ATOM 39 C ARG A 4 -1.799 -3.600 -1.707 1.00 0.00 C ATOM 40 O ARG A 4 -1.847 -2.635 -0.943 1.00 0.00 O ATOM 41 CB ARG A 4 -3.319 -3.145 -3.651 1.00 0.00 C ATOM 42 CG ARG A 4 -2.237 -3.201 -4.726 1.00 0.00 C ATOM 43 CD ARG A 4 -2.146 -4.593 -5.318 1.00 0.00 C ATOM 44 NE ARG A 4 -1.060 -4.728 -6.272 1.00 0.00 N ATOM 45 CZ ARG A 4 -0.773 -5.845 -6.942 1.00 0.00 C ATOM 46 NH1 ARG A 4 -1.516 -6.943 -6.770 1.00 0.00 N ATOM 47 NH2 ARG A 4 0.256 -5.866 -7.770 1.00 0.00 N ATOM 0 HA ARG A 4 -2.912 -5.084 -2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.275 -3.419 -4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.414 -2.117 -3.300 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.460 -2.479 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.276 -2.919 -4.297 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.010 -5.317 -4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.088 -4.836 -5.810 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.475 -3.910 -6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.306 -6.928 -6.125 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.293 -7.795 -7.284 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.827 -5.030 -7.895 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.479 -6.718 -8.284 1.00 0.00 H new ATOM 61 N CYS A 5 -0.699 -4.272 -1.908 1.00 0.00 N ATOM 62 CA CYS A 5 0.532 -3.840 -1.303 1.00 0.00 C ATOM 63 C CYS A 5 1.420 -3.180 -2.332 1.00 0.00 C ATOM 64 O CYS A 5 1.457 -3.578 -3.499 1.00 0.00 O ATOM 65 CB CYS A 5 1.282 -4.982 -0.619 1.00 0.00 C ATOM 66 SG CYS A 5 0.320 -5.918 0.630 1.00 0.00 S ATOM 0 H CYS A 5 -0.628 -5.113 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 5 0.269 -3.118 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.626 -5.678 -1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.170 -4.574 -0.137 1.00 0.00 H new ATOM 71 N VAL A 6 2.096 -2.167 -1.907 1.00 0.00 N ATOM 72 CA VAL A 6 3.018 -1.419 -2.742 1.00 0.00 C ATOM 73 C VAL A 6 4.341 -1.384 -2.002 1.00 0.00 C ATOM 74 O VAL A 6 4.341 -1.360 -0.780 1.00 0.00 O ATOM 75 CB VAL A 6 2.506 0.050 -2.964 1.00 0.00 C ATOM 76 CG1 VAL A 6 3.438 0.838 -3.875 1.00 0.00 C ATOM 77 CG2 VAL A 6 1.089 0.061 -3.525 1.00 0.00 C ATOM 0 H VAL A 6 2.033 -1.816 -0.951 1.00 0.00 H new ATOM 0 HA VAL A 6 3.112 -1.889 -3.721 1.00 0.00 H new ATOM 0 HB VAL A 6 2.497 0.535 -1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.051 1.849 -4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.431 0.884 -3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.500 0.346 -4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.762 1.091 -3.668 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.072 -0.461 -4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.417 -0.439 -2.827 1.00 0.00 H new ATOM 87 N CYS A 7 5.448 -1.432 -2.692 1.00 0.00 N ATOM 88 CA CYS A 7 6.720 -1.361 -2.015 1.00 0.00 C ATOM 89 C CYS A 7 7.509 -0.200 -2.540 1.00 0.00 C ATOM 90 O CYS A 7 7.469 0.094 -3.734 1.00 0.00 O ATOM 91 CB CYS A 7 7.504 -2.672 -2.113 1.00 0.00 C ATOM 92 SG CYS A 7 6.598 -4.146 -1.479 1.00 0.00 S ATOM 0 H CYS A 7 5.499 -1.519 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 7 6.531 -1.204 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.771 -2.845 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.436 -2.567 -1.558 1.00 0.00 H new ATOM 97 N ARG A 8 8.173 0.486 -1.656 1.00 0.00 N ATOM 98 CA ARG A 8 8.930 1.652 -2.010 1.00 0.00 C ATOM 99 C ARG A 8 10.108 1.789 -1.060 1.00 0.00 C ATOM 100 O ARG A 8 9.928 1.786 0.167 1.00 0.00 O ATOM 101 CB ARG A 8 8.017 2.900 -1.954 1.00 0.00 C ATOM 102 CG ARG A 8 8.680 4.220 -2.348 1.00 0.00 C ATOM 103 CD ARG A 8 9.199 4.212 -3.786 1.00 0.00 C ATOM 104 NE ARG A 8 8.143 3.959 -4.780 1.00 0.00 N ATOM 105 CZ ARG A 8 7.912 4.707 -5.883 1.00 0.00 C ATOM 106 NH1 ARG A 8 8.545 5.865 -6.067 1.00 0.00 N ATOM 107 NH2 ARG A 8 7.015 4.301 -6.774 1.00 0.00 N ATOM 0 H ARG A 8 8.205 0.251 -0.664 1.00 0.00 H new ATOM 0 HA ARG A 8 9.313 1.558 -3.026 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.163 2.733 -2.610 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.627 2.998 -0.941 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.963 5.032 -2.229 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.507 4.424 -1.668 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.670 5.171 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.971 3.449 -3.883 1.00 0.00 H new ATOM 0 HE ARG A 8 7.536 3.154 -4.624 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.213 6.197 -5.372 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.361 6.419 -6.903 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.505 3.430 -6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.836 4.860 -7.608 1.00 0.00 H new ATOM 121 N ARG A 9 11.307 1.833 -1.626 1.00 0.00 N ATOM 122 CA ARG A 9 12.560 2.001 -0.885 1.00 0.00 C ATOM 123 C ARG A 9 12.805 0.778 0.031 1.00 0.00 C ATOM 124 O ARG A 9 13.364 0.873 1.125 1.00 0.00 O ATOM 125 CB ARG A 9 12.546 3.334 -0.105 1.00 0.00 C ATOM 126 CG ARG A 9 13.861 3.729 0.557 1.00 0.00 C ATOM 127 CD ARG A 9 13.709 5.023 1.322 1.00 0.00 C ATOM 128 NE ARG A 9 14.939 5.414 2.013 1.00 0.00 N ATOM 129 CZ ARG A 9 15.004 6.302 3.013 1.00 0.00 C ATOM 130 NH1 ARG A 9 13.902 6.921 3.441 1.00 0.00 N ATOM 131 NH2 ARG A 9 16.170 6.569 3.576 1.00 0.00 N ATOM 0 H ARG A 9 11.443 1.752 -2.634 1.00 0.00 H new ATOM 0 HA ARG A 9 13.395 2.051 -1.584 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.252 4.130 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.777 3.275 0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 9 14.185 2.938 1.233 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.637 3.838 -0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.415 5.816 0.634 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.905 4.918 2.050 1.00 0.00 H new ATOM 0 HE ARG A 9 15.810 4.978 1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.002 6.719 3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.960 7.596 4.203 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.014 6.099 3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.226 7.245 4.338 1.00 0.00 H new ATOM 145 N GLY A 10 12.331 -0.367 -0.430 1.00 0.00 N ATOM 146 CA GLY A 10 12.473 -1.595 0.305 1.00 0.00 C ATOM 147 C GLY A 10 11.409 -1.755 1.369 1.00 0.00 C ATOM 148 O GLY A 10 11.307 -2.806 2.012 1.00 0.00 O ATOM 0 H GLY A 10 11.841 -0.463 -1.319 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.422 -2.437 -0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.458 -1.624 0.772 1.00 0.00 H new ATOM 152 N VAL A 11 10.594 -0.736 1.535 1.00 0.00 N ATOM 153 CA VAL A 11 9.582 -0.734 2.547 1.00 0.00 C ATOM 154 C VAL A 11 8.250 -1.012 1.892 1.00 0.00 C ATOM 155 O VAL A 11 7.836 -0.299 0.972 1.00 0.00 O ATOM 156 CB VAL A 11 9.529 0.634 3.289 1.00 0.00 C ATOM 157 CG1 VAL A 11 8.490 0.624 4.400 1.00 0.00 C ATOM 158 CG2 VAL A 11 10.899 1.006 3.842 1.00 0.00 C ATOM 0 H VAL A 11 10.621 0.111 0.967 1.00 0.00 H new ATOM 0 HA VAL A 11 9.814 -1.503 3.284 1.00 0.00 H new ATOM 0 HB VAL A 11 9.234 1.390 2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 11 8.479 1.594 4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.506 0.423 3.976 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.739 -0.152 5.124 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.836 1.965 4.356 1.00 0.00 H new ATOM 0 HG22 VAL A 11 11.228 0.240 4.544 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.614 1.080 3.023 1.00 0.00 H new ATOM 168 N CYS A 12 7.599 -2.028 2.331 1.00 0.00 N ATOM 169 CA CYS A 12 6.354 -2.394 1.775 1.00 0.00 C ATOM 170 C CYS A 12 5.238 -1.833 2.604 1.00 0.00 C ATOM 171 O CYS A 12 5.303 -1.781 3.830 1.00 0.00 O ATOM 172 CB CYS A 12 6.241 -3.901 1.560 1.00 0.00 C ATOM 173 SG CYS A 12 7.439 -4.553 0.334 1.00 0.00 S ATOM 0 H CYS A 12 7.919 -2.630 3.090 1.00 0.00 H new ATOM 0 HA CYS A 12 6.276 -1.957 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.394 -4.409 2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.230 -4.139 1.231 1.00 0.00 H new ATOM 178 N ARG A 13 4.261 -1.382 1.932 1.00 0.00 N ATOM 179 CA ARG A 13 3.167 -0.705 2.498 1.00 0.00 C ATOM 180 C ARG A 13 1.907 -1.350 1.969 1.00 0.00 C ATOM 181 O ARG A 13 1.602 -1.252 0.774 1.00 0.00 O ATOM 182 CB ARG A 13 3.299 0.748 2.055 1.00 0.00 C ATOM 183 CG ARG A 13 2.241 1.711 2.545 1.00 0.00 C ATOM 184 CD ARG A 13 2.542 3.117 2.037 1.00 0.00 C ATOM 185 NE ARG A 13 2.521 3.203 0.562 1.00 0.00 N ATOM 186 CZ ARG A 13 3.408 3.869 -0.208 1.00 0.00 C ATOM 187 NH1 ARG A 13 4.519 4.378 0.319 1.00 0.00 N ATOM 188 NH2 ARG A 13 3.194 3.975 -1.515 1.00 0.00 N ATOM 0 H ARG A 13 4.196 -1.478 0.919 1.00 0.00 H new ATOM 0 HA ARG A 13 3.135 -0.751 3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.271 1.116 2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.301 0.772 0.965 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.258 1.392 2.198 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.211 1.708 3.635 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.811 3.813 2.449 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.520 3.430 2.402 1.00 0.00 H new ATOM 0 HE ARG A 13 1.766 2.714 0.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.708 4.267 1.315 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.181 4.879 -0.273 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.363 3.555 -1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.860 4.477 -2.102 1.00 0.00 H new ATOM 202 N CYS A 14 1.227 -2.067 2.817 1.00 0.00 N ATOM 203 CA CYS A 14 0.028 -2.735 2.415 1.00 0.00 C ATOM 204 C CYS A 14 -1.179 -1.913 2.690 1.00 0.00 C ATOM 205 O CYS A 14 -1.442 -1.520 3.828 1.00 0.00 O ATOM 206 CB CYS A 14 -0.109 -4.120 3.022 1.00 0.00 C ATOM 207 SG CYS A 14 1.115 -5.326 2.409 1.00 0.00 S ATOM 0 H CYS A 14 1.486 -2.203 3.794 1.00 0.00 H new ATOM 0 HA CYS A 14 0.108 -2.870 1.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.015 -4.041 4.105 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.110 -4.498 2.816 1.00 0.00 H new ATOM 212 N VAL A 15 -1.899 -1.637 1.656 1.00 0.00 N ATOM 213 CA VAL A 15 -3.097 -0.890 1.767 1.00 0.00 C ATOM 214 C VAL A 15 -4.237 -1.873 1.769 1.00 0.00 C ATOM 215 O VAL A 15 -4.507 -2.527 0.768 1.00 0.00 O ATOM 216 CB VAL A 15 -3.259 0.100 0.578 1.00 0.00 C ATOM 217 CG1 VAL A 15 -4.521 0.943 0.724 1.00 0.00 C ATOM 218 CG2 VAL A 15 -2.030 0.992 0.438 1.00 0.00 C ATOM 0 H VAL A 15 -1.668 -1.927 0.706 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.080 -0.298 2.682 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.356 -0.493 -0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.604 1.624 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.393 0.290 0.751 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.469 1.518 1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.169 1.674 -0.400 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.891 1.566 1.354 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.150 0.374 0.260 1.00 0.00 H new ATOM 241 N ARG A 17 -7.722 -1.248 3.044 1.00 0.00 N ATOM 242 CA ARG A 17 -8.663 -0.301 3.568 1.00 0.00 C ATOM 243 C ARG A 17 -9.490 0.233 2.421 1.00 0.00 C ATOM 244 O ARG A 17 -9.079 0.116 1.264 1.00 0.00 O ATOM 245 CB ARG A 17 -7.906 0.834 4.292 1.00 0.00 C ATOM 246 CG ARG A 17 -6.948 1.612 3.405 1.00 0.00 C ATOM 247 CD ARG A 17 -5.949 2.408 4.222 1.00 0.00 C ATOM 248 NE ARG A 17 -5.021 1.529 4.973 1.00 0.00 N ATOM 249 CZ ARG A 17 -3.772 1.869 5.354 1.00 0.00 C ATOM 250 NH1 ARG A 17 -3.275 3.066 5.056 1.00 0.00 N ATOM 251 NH2 ARG A 17 -3.018 0.998 6.007 1.00 0.00 N ATOM 0 HA ARG A 17 -9.326 -0.774 4.293 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.633 1.526 4.717 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.347 0.408 5.125 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.415 0.922 2.751 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.513 2.287 2.763 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.377 3.059 3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.483 3.052 4.920 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.352 0.596 5.220 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.839 3.737 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.330 3.313 5.349 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.381 0.070 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.074 1.256 6.295 1.00 0.00 H new ATOM 265 N ARG A 18 -10.660 0.757 2.739 1.00 0.00 N ATOM 266 CA ARG A 18 -11.614 1.321 1.769 1.00 0.00 C ATOM 267 C ARG A 18 -12.079 0.222 0.804 1.00 0.00 C ATOM 268 O ARG A 18 -12.415 0.475 -0.352 1.00 0.00 O ATOM 269 CB ARG A 18 -10.999 2.491 0.993 1.00 0.00 C ATOM 270 CG ARG A 18 -12.009 3.499 0.459 1.00 0.00 C ATOM 271 CD ARG A 18 -11.762 3.845 -0.999 1.00 0.00 C ATOM 272 NE ARG A 18 -12.145 2.735 -1.884 1.00 0.00 N ATOM 273 CZ ARG A 18 -12.053 2.721 -3.218 1.00 0.00 C ATOM 274 NH1 ARG A 18 -11.417 3.697 -3.862 1.00 0.00 N ATOM 275 NH2 ARG A 18 -12.580 1.706 -3.898 1.00 0.00 N ATOM 0 H ARG A 18 -10.993 0.809 3.702 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.473 1.708 2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.295 3.011 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.425 2.093 0.156 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -13.015 3.095 0.569 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.964 4.408 1.059 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.330 4.737 -1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.708 4.082 -1.145 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.516 1.896 -1.438 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.995 4.463 -3.338 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.352 3.678 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.049 0.948 -3.402 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.515 1.686 -4.916 1.00 0.00 H new