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 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.250 -1.194 1.880 1.00 0.00 N ATOM 2 CA GLY A 1 -11.428 -2.621 1.998 1.00 0.00 C ATOM 3 C GLY A 1 -10.558 -3.409 1.036 1.00 0.00 C ATOM 4 O GLY A 1 -10.350 -4.609 1.216 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.869 -0.709 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.200 -2.927 3.019 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.474 -2.867 1.818 1.00 0.00 H new ATOM 8 N VAL A 2 -10.042 -2.740 0.023 1.00 0.00 N ATOM 9 CA VAL A 2 -9.208 -3.375 -0.965 1.00 0.00 C ATOM 10 C VAL A 2 -7.756 -3.289 -0.521 1.00 0.00 C ATOM 11 O VAL A 2 -7.118 -2.227 -0.609 1.00 0.00 O ATOM 12 CB VAL A 2 -9.381 -2.722 -2.370 1.00 0.00 C ATOM 13 CG1 VAL A 2 -8.534 -3.437 -3.414 1.00 0.00 C ATOM 14 CG2 VAL A 2 -10.848 -2.724 -2.791 1.00 0.00 C ATOM 0 H VAL A 2 -10.192 -1.743 -0.133 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.510 -4.419 -1.052 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.040 -1.689 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.674 -2.961 -4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.483 -3.381 -3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.838 -4.482 -3.475 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.945 -2.264 -3.774 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.213 -3.750 -2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.435 -2.160 -2.067 1.00 0.00 H new ATOM 37 N ARG A 4 -4.230 -3.661 -1.031 1.00 0.00 N ATOM 38 CA ARG A 4 -3.272 -3.723 -2.097 1.00 0.00 C ATOM 39 C ARG A 4 -1.938 -3.342 -1.534 1.00 0.00 C ATOM 40 O ARG A 4 -1.863 -2.524 -0.620 1.00 0.00 O ATOM 41 CB ARG A 4 -3.670 -2.804 -3.260 1.00 0.00 C ATOM 42 CG ARG A 4 -3.929 -1.359 -2.865 1.00 0.00 C ATOM 43 CD ARG A 4 -4.214 -0.493 -4.077 1.00 0.00 C ATOM 44 NE ARG A 4 -5.371 -0.960 -4.861 1.00 0.00 N ATOM 45 CZ ARG A 4 -6.068 -0.197 -5.707 1.00 0.00 C ATOM 46 NH1 ARG A 4 -5.755 1.087 -5.854 1.00 0.00 N ATOM 47 NH2 ARG A 4 -7.073 -0.711 -6.401 1.00 0.00 N ATOM 0 HA ARG A 4 -3.231 -4.733 -2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.879 -2.826 -4.010 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.567 -3.204 -3.731 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.774 -1.315 -2.178 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.064 -0.966 -2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.393 0.531 -3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.332 -0.473 -4.718 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.659 -1.932 -4.750 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.983 1.488 -5.321 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.287 1.671 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.318 -1.695 -6.291 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.601 -0.123 -7.045 1.00 0.00 H new ATOM 61 N CYS A 5 -0.899 -3.919 -2.020 1.00 0.00 N ATOM 62 CA CYS A 5 0.375 -3.640 -1.450 1.00 0.00 C ATOM 63 C CYS A 5 1.171 -2.725 -2.338 1.00 0.00 C ATOM 64 O CYS A 5 1.140 -2.829 -3.565 1.00 0.00 O ATOM 65 CB CYS A 5 1.123 -4.923 -1.100 1.00 0.00 C ATOM 66 SG CYS A 5 0.093 -6.146 -0.186 1.00 0.00 S ATOM 0 H CYS A 5 -0.900 -4.578 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 5 0.221 -3.111 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.490 -5.382 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.996 -4.673 -0.498 1.00 0.00 H new ATOM 71 N VAL A 6 1.835 -1.806 -1.711 1.00 0.00 N ATOM 72 CA VAL A 6 2.637 -0.809 -2.371 1.00 0.00 C ATOM 73 C VAL A 6 4.045 -0.922 -1.833 1.00 0.00 C ATOM 74 O VAL A 6 4.244 -0.967 -0.616 1.00 0.00 O ATOM 75 CB VAL A 6 2.105 0.635 -2.089 1.00 0.00 C ATOM 76 CG1 VAL A 6 2.916 1.684 -2.844 1.00 0.00 C ATOM 77 CG2 VAL A 6 0.624 0.758 -2.433 1.00 0.00 C ATOM 0 H VAL A 6 1.838 -1.721 -0.695 1.00 0.00 H new ATOM 0 HA VAL A 6 2.600 -0.978 -3.447 1.00 0.00 H new ATOM 0 HB VAL A 6 2.223 0.819 -1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.520 2.676 -2.626 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.959 1.632 -2.531 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.849 1.494 -3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.285 1.773 -2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.476 0.535 -3.490 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.051 0.054 -1.830 1.00 0.00 H new ATOM 87 N CYS A 7 5.003 -1.009 -2.697 1.00 0.00 N ATOM 88 CA CYS A 7 6.360 -1.098 -2.248 1.00 0.00 C ATOM 89 C CYS A 7 7.066 0.209 -2.457 1.00 0.00 C ATOM 90 O CYS A 7 7.005 0.805 -3.541 1.00 0.00 O ATOM 91 CB CYS A 7 7.096 -2.238 -2.907 1.00 0.00 C ATOM 92 SG CYS A 7 6.284 -3.860 -2.710 1.00 0.00 S ATOM 0 H CYS A 7 4.877 -1.021 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 7 6.347 -1.311 -1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.201 -2.023 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.103 -2.295 -2.493 1.00 0.00 H new ATOM 97 N ARG A 8 7.725 0.645 -1.432 1.00 0.00 N ATOM 98 CA ARG A 8 8.387 1.922 -1.417 1.00 0.00 C ATOM 99 C ARG A 8 9.419 1.928 -0.305 1.00 0.00 C ATOM 100 O ARG A 8 9.224 1.273 0.717 1.00 0.00 O ATOM 101 CB ARG A 8 7.355 3.042 -1.214 1.00 0.00 C ATOM 102 CG ARG A 8 7.941 4.431 -1.255 1.00 0.00 C ATOM 103 CD ARG A 8 6.871 5.478 -1.164 1.00 0.00 C ATOM 104 NE ARG A 8 7.426 6.818 -1.293 1.00 0.00 N ATOM 105 CZ ARG A 8 6.921 7.781 -2.069 1.00 0.00 C ATOM 106 NH1 ARG A 8 5.841 7.542 -2.819 1.00 0.00 N ATOM 107 NH2 ARG A 8 7.496 8.974 -2.094 1.00 0.00 N ATOM 0 H ARG A 8 7.824 0.119 -0.564 1.00 0.00 H new ATOM 0 HA ARG A 8 8.890 2.094 -2.369 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.588 2.959 -1.984 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.860 2.896 -0.254 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.645 4.555 -0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.504 4.563 -2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.130 5.312 -1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.352 5.388 -0.210 1.00 0.00 H new ATOM 0 HE ARG A 8 8.262 7.037 -0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.400 6.622 -2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.458 8.279 -3.411 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.321 9.155 -1.522 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.114 9.712 -2.685 1.00 0.00 H new ATOM 121 N ARG A 9 10.523 2.620 -0.543 1.00 0.00 N ATOM 122 CA ARG A 9 11.656 2.746 0.375 1.00 0.00 C ATOM 123 C ARG A 9 12.265 1.370 0.663 1.00 0.00 C ATOM 124 O ARG A 9 12.823 1.117 1.732 1.00 0.00 O ATOM 125 CB ARG A 9 11.281 3.474 1.672 1.00 0.00 C ATOM 126 CG ARG A 9 12.485 4.092 2.372 1.00 0.00 C ATOM 127 CD ARG A 9 12.116 4.786 3.666 1.00 0.00 C ATOM 128 NE ARG A 9 11.823 3.858 4.769 1.00 0.00 N ATOM 129 CZ ARG A 9 11.444 4.250 5.997 1.00 0.00 C ATOM 130 NH1 ARG A 9 11.141 5.531 6.230 1.00 0.00 N ATOM 131 NH2 ARG A 9 11.351 3.358 6.981 1.00 0.00 N ATOM 0 H ARG A 9 10.664 3.131 -1.414 1.00 0.00 H new ATOM 0 HA ARG A 9 12.408 3.363 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.556 4.256 1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 9 10.794 2.773 2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.219 3.313 2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.961 4.809 1.703 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.934 5.443 3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.245 5.419 3.494 1.00 0.00 H new ATOM 0 HE ARG A 9 11.913 2.858 4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.197 6.214 5.474 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.854 5.825 7.163 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.567 2.377 6.803 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.063 3.655 7.913 1.00 0.00 H new ATOM 145 N GLY A 10 12.140 0.487 -0.309 1.00 0.00 N ATOM 146 CA GLY A 10 12.666 -0.844 -0.189 1.00 0.00 C ATOM 147 C GLY A 10 11.815 -1.772 0.671 1.00 0.00 C ATOM 148 O GLY A 10 12.233 -2.888 0.969 1.00 0.00 O ATOM 0 H GLY A 10 11.673 0.678 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.764 -1.276 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.669 -0.791 0.235 1.00 0.00 H new ATOM 152 N VAL A 11 10.636 -1.330 1.079 1.00 0.00 N ATOM 153 CA VAL A 11 9.752 -2.167 1.878 1.00 0.00 C ATOM 154 C VAL A 11 8.400 -2.240 1.201 1.00 0.00 C ATOM 155 O VAL A 11 8.122 -1.455 0.286 1.00 0.00 O ATOM 156 CB VAL A 11 9.590 -1.658 3.354 1.00 0.00 C ATOM 157 CG1 VAL A 11 10.926 -1.606 4.064 1.00 0.00 C ATOM 158 CG2 VAL A 11 8.907 -0.301 3.430 1.00 0.00 C ATOM 0 H VAL A 11 10.269 -0.401 0.872 1.00 0.00 H new ATOM 0 HA VAL A 11 10.205 -3.156 1.943 1.00 0.00 H new ATOM 0 HB VAL A 11 8.947 -2.379 3.859 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.782 -1.250 5.084 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.365 -2.603 4.086 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.594 -0.927 3.533 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.820 0.005 4.473 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.498 0.435 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.913 -0.369 2.988 1.00 0.00 H new ATOM 168 N CYS A 12 7.570 -3.151 1.617 1.00 0.00 N ATOM 169 CA CYS A 12 6.280 -3.306 1.016 1.00 0.00 C ATOM 170 C CYS A 12 5.214 -3.185 2.063 1.00 0.00 C ATOM 171 O CYS A 12 5.244 -3.880 3.074 1.00 0.00 O ATOM 172 CB CYS A 12 6.176 -4.622 0.237 1.00 0.00 C ATOM 173 SG CYS A 12 7.314 -4.743 -1.196 1.00 0.00 S ATOM 0 H CYS A 12 7.767 -3.803 2.377 1.00 0.00 H new ATOM 0 HA CYS A 12 6.134 -2.508 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.377 -5.450 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.152 -4.742 -0.116 1.00 0.00 H new ATOM 178 N ARG A 13 4.317 -2.273 1.848 1.00 0.00 N ATOM 179 CA ARG A 13 3.252 -1.988 2.768 1.00 0.00 C ATOM 180 C ARG A 13 1.946 -2.403 2.161 1.00 0.00 C ATOM 181 O ARG A 13 1.653 -2.050 1.022 1.00 0.00 O ATOM 182 CB ARG A 13 3.233 -0.490 3.058 1.00 0.00 C ATOM 183 CG ARG A 13 2.072 -0.019 3.941 1.00 0.00 C ATOM 184 CD ARG A 13 2.198 1.452 4.270 1.00 0.00 C ATOM 185 NE ARG A 13 3.420 1.737 5.032 1.00 0.00 N ATOM 186 CZ ARG A 13 3.775 2.945 5.487 1.00 0.00 C ATOM 187 NH1 ARG A 13 3.028 4.020 5.212 1.00 0.00 N ATOM 188 NH2 ARG A 13 4.880 3.075 6.212 1.00 0.00 N ATOM 0 H ARG A 13 4.302 -1.691 1.010 1.00 0.00 H new ATOM 0 HA ARG A 13 3.406 -2.538 3.697 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.171 -0.216 3.540 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.192 0.048 2.111 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.126 -0.201 3.430 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.053 -0.600 4.863 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.201 2.032 3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.329 1.772 4.844 1.00 0.00 H new ATOM 0 HE ARG A 13 4.046 0.956 5.230 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.181 3.923 4.652 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.305 4.937 5.562 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.453 2.257 6.419 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.156 3.993 6.561 1.00 0.00 H new ATOM 202 N CYS A 14 1.173 -3.156 2.872 1.00 0.00 N ATOM 203 CA CYS A 14 -0.108 -3.518 2.379 1.00 0.00 C ATOM 204 C CYS A 14 -1.148 -2.592 2.927 1.00 0.00 C ATOM 205 O CYS A 14 -1.391 -2.526 4.138 1.00 0.00 O ATOM 206 CB CYS A 14 -0.421 -4.968 2.596 1.00 0.00 C ATOM 207 SG CYS A 14 0.751 -6.092 1.738 1.00 0.00 S ATOM 0 H CYS A 14 1.407 -3.530 3.792 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.106 -3.400 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.404 -5.182 3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.433 -5.172 2.246 1.00 0.00 H new ATOM 212 N VAL A 15 -1.731 -1.848 2.038 1.00 0.00 N ATOM 213 CA VAL A 15 -2.620 -0.780 2.402 1.00 0.00 C ATOM 214 C VAL A 15 -4.068 -1.157 2.081 1.00 0.00 C ATOM 215 O VAL A 15 -4.381 -1.548 0.947 1.00 0.00 O ATOM 216 CB VAL A 15 -2.250 0.525 1.647 1.00 0.00 C ATOM 217 CG1 VAL A 15 -2.970 1.705 2.244 1.00 0.00 C ATOM 218 CG2 VAL A 15 -0.751 0.775 1.650 1.00 0.00 C ATOM 0 H VAL A 15 -1.605 -1.963 1.032 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.520 -0.612 3.474 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.566 0.399 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.698 2.610 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.046 1.549 2.172 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.688 1.811 3.291 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.535 1.698 1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.399 0.864 2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.242 -0.057 1.163 1.00 0.00 H new ATOM 241 N ARG A 17 -7.202 -0.025 1.112 1.00 0.00 N ATOM 242 CA ARG A 17 -7.831 1.098 0.474 1.00 0.00 C ATOM 243 C ARG A 17 -9.277 0.762 0.204 1.00 0.00 C ATOM 244 O ARG A 17 -9.583 0.034 -0.736 1.00 0.00 O ATOM 245 CB ARG A 17 -7.107 1.447 -0.834 1.00 0.00 C ATOM 246 CG ARG A 17 -5.624 1.763 -0.660 1.00 0.00 C ATOM 247 CD ARG A 17 -5.401 2.936 0.285 1.00 0.00 C ATOM 248 NE ARG A 17 -5.987 4.182 -0.220 1.00 0.00 N ATOM 249 CZ ARG A 17 -6.424 5.200 0.536 1.00 0.00 C ATOM 250 NH1 ARG A 17 -6.411 5.110 1.861 1.00 0.00 N ATOM 251 NH2 ARG A 17 -6.883 6.301 -0.042 1.00 0.00 N ATOM 0 HA ARG A 17 -7.776 1.967 1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.211 0.613 -1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.599 2.305 -1.291 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.108 0.883 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.185 1.991 -1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.834 2.702 1.258 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.331 3.077 0.438 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.069 4.283 -1.232 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.067 4.262 2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.745 5.889 2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.903 6.372 -1.059 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.216 7.077 0.531 1.00 0.00 H new ATOM 265 N ARG A 18 -10.157 1.237 1.084 1.00 0.00 N ATOM 266 CA ARG A 18 -11.605 1.020 0.982 1.00 0.00 C ATOM 267 C ARG A 18 -11.915 -0.489 0.990 1.00 0.00 C ATOM 268 O ARG A 18 -12.706 -1.002 0.195 1.00 0.00 O ATOM 269 CB ARG A 18 -12.175 1.728 -0.259 1.00 0.00 C ATOM 270 CG ARG A 18 -13.694 1.740 -0.369 1.00 0.00 C ATOM 271 CD ARG A 18 -14.146 2.479 -1.613 1.00 0.00 C ATOM 272 NE ARG A 18 -15.606 2.468 -1.756 1.00 0.00 N ATOM 273 CZ ARG A 18 -16.324 3.377 -2.425 1.00 0.00 C ATOM 274 NH1 ARG A 18 -15.731 4.409 -3.002 1.00 0.00 N ATOM 275 NH2 ARG A 18 -17.639 3.252 -2.498 1.00 0.00 N ATOM 0 H ARG A 18 -9.885 1.789 1.897 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.097 1.460 1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.820 2.759 -0.263 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.768 1.248 -1.149 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.068 0.716 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.122 2.214 0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.793 3.509 -1.571 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -13.692 2.022 -2.492 1.00 0.00 H new ATOM 0 HE ARG A 18 -16.115 1.705 -1.309 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.719 4.516 -2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.286 5.097 -3.510 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -18.102 2.464 -2.045 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -18.190 3.943 -3.007 1.00 0.00 H new