USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=1 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 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= -0.259 (180deg=-0.259) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0643 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.365 0.691 1.907 1.00 0.00 N ATOM 2 CA GLY A 1 -11.996 -0.568 1.586 1.00 0.00 C ATOM 3 C GLY A 1 -11.326 -1.314 0.442 1.00 0.00 C ATOM 4 O GLY A 1 -11.787 -2.387 0.043 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.873 1.143 2.694 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.993 -1.202 2.473 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.039 -0.386 1.328 1.00 0.00 H new ATOM 8 N PHE A 2 -10.254 -0.771 -0.082 1.00 0.00 N ATOM 9 CA PHE A 2 -9.529 -1.404 -1.171 1.00 0.00 C ATOM 10 C PHE A 2 -8.103 -1.653 -0.717 1.00 0.00 C ATOM 11 O PHE A 2 -7.541 -0.840 0.028 1.00 0.00 O ATOM 12 CB PHE A 2 -9.559 -0.493 -2.416 1.00 0.00 C ATOM 13 CG PHE A 2 -8.860 -1.040 -3.642 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.508 -1.918 -4.490 1.00 0.00 C ATOM 15 CD2 PHE A 2 -7.558 -0.665 -3.940 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.874 -2.416 -5.614 1.00 0.00 C ATOM 17 CE2 PHE A 2 -6.919 -1.158 -5.063 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.578 -2.035 -5.899 1.00 0.00 C ATOM 0 H PHE A 2 -9.857 0.116 0.228 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.994 -2.353 -1.437 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.599 -0.292 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.104 0.463 -2.156 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.522 -2.219 -4.272 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.037 0.020 -3.287 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.392 -3.102 -6.268 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.906 -0.857 -5.285 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.081 -2.423 -6.776 1.00 0.00 H new ATOM 28 N CYS A 3 -7.535 -2.758 -1.113 1.00 0.00 N ATOM 29 CA CYS A 3 -6.183 -3.065 -0.737 1.00 0.00 C ATOM 30 C CYS A 3 -5.283 -3.029 -1.933 1.00 0.00 C ATOM 31 O CYS A 3 -5.411 -3.820 -2.866 1.00 0.00 O ATOM 32 CB CYS A 3 -6.094 -4.396 -0.026 1.00 0.00 C ATOM 33 SG CYS A 3 -7.238 -4.551 1.399 1.00 0.00 S ATOM 0 H CYS A 3 -7.988 -3.462 -1.697 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.849 -2.301 -0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.306 -5.193 -0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.072 -4.544 0.323 1.00 0.00 H new ATOM 38 N ARG A 4 -4.377 -2.127 -1.879 1.00 0.00 N ATOM 39 CA ARG A 4 -3.443 -1.888 -2.934 1.00 0.00 C ATOM 40 C ARG A 4 -2.074 -2.230 -2.412 1.00 0.00 C ATOM 41 O ARG A 4 -1.789 -1.998 -1.234 1.00 0.00 O ATOM 42 CB ARG A 4 -3.486 -0.405 -3.336 1.00 0.00 C ATOM 43 CG ARG A 4 -2.541 -0.038 -4.470 1.00 0.00 C ATOM 44 CD ARG A 4 -2.547 1.451 -4.754 1.00 0.00 C ATOM 45 NE ARG A 4 -1.664 1.784 -5.879 1.00 0.00 N ATOM 46 CZ ARG A 4 -1.312 3.025 -6.262 1.00 0.00 C ATOM 47 NH1 ARG A 4 -1.733 4.095 -5.578 1.00 0.00 N ATOM 48 NH2 ARG A 4 -0.539 3.190 -7.331 1.00 0.00 N ATOM 0 H ARG A 4 -4.254 -1.510 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.685 -2.493 -3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.504 -0.149 -3.629 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.243 0.203 -2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.529 -0.355 -4.216 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.828 -0.580 -5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.563 1.776 -4.978 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.227 1.994 -3.865 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.284 1.006 -6.418 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.327 3.975 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.460 5.031 -5.877 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.216 2.378 -7.857 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.269 4.129 -7.625 1.00 0.00 H new ATOM 62 N CYS A 5 -1.242 -2.799 -3.219 1.00 0.00 N ATOM 63 CA CYS A 5 0.074 -3.065 -2.766 1.00 0.00 C ATOM 64 C CYS A 5 1.024 -2.081 -3.370 1.00 0.00 C ATOM 65 O CYS A 5 0.850 -1.650 -4.517 1.00 0.00 O ATOM 66 CB CYS A 5 0.501 -4.496 -3.009 1.00 0.00 C ATOM 67 SG CYS A 5 -0.635 -5.742 -2.291 1.00 0.00 S ATOM 0 H CYS A 5 -1.447 -3.083 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 5 0.088 -2.943 -1.683 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.577 -4.665 -4.083 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.497 -4.644 -2.592 1.00 0.00 H new ATOM 72 N LEU A 6 1.986 -1.698 -2.603 1.00 0.00 N ATOM 73 CA LEU A 6 2.942 -0.715 -3.012 1.00 0.00 C ATOM 74 C LEU A 6 4.347 -1.193 -2.744 1.00 0.00 C ATOM 75 O LEU A 6 4.562 -2.066 -1.895 1.00 0.00 O ATOM 76 CB LEU A 6 2.633 0.654 -2.328 1.00 0.00 C ATOM 77 CG LEU A 6 2.465 0.690 -0.782 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.785 0.520 -0.037 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.782 1.974 -0.358 1.00 0.00 C ATOM 0 H LEU A 6 2.137 -2.060 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 6 2.864 -0.563 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.435 1.344 -2.590 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.717 1.046 -2.770 1.00 0.00 H new ATOM 0 HG LEU A 6 1.841 -0.162 -0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.603 0.554 1.037 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.230 -0.440 -0.300 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.466 1.324 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.671 1.986 0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.384 2.827 -0.670 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.799 2.034 -0.824 1.00 0.00 H new ATOM 91 N CYS A 7 5.280 -0.668 -3.468 1.00 0.00 N ATOM 92 CA CYS A 7 6.664 -0.975 -3.261 1.00 0.00 C ATOM 93 C CYS A 7 7.445 0.310 -3.221 1.00 0.00 C ATOM 94 O CYS A 7 7.515 1.051 -4.210 1.00 0.00 O ATOM 95 CB CYS A 7 7.216 -1.911 -4.338 1.00 0.00 C ATOM 96 SG CYS A 7 6.403 -3.548 -4.421 1.00 0.00 S ATOM 0 H CYS A 7 5.106 -0.009 -4.226 1.00 0.00 H new ATOM 0 HA CYS A 7 6.763 -1.502 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.119 -1.423 -5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.281 -2.058 -4.160 1.00 0.00 H new ATOM 101 N ARG A 8 7.994 0.600 -2.084 1.00 0.00 N ATOM 102 CA ARG A 8 8.737 1.799 -1.897 1.00 0.00 C ATOM 103 C ARG A 8 10.146 1.445 -1.485 1.00 0.00 C ATOM 104 O ARG A 8 10.369 0.809 -0.440 1.00 0.00 O ATOM 105 CB ARG A 8 8.036 2.722 -0.886 1.00 0.00 C ATOM 106 CG ARG A 8 6.647 3.173 -1.358 1.00 0.00 C ATOM 107 CD ARG A 8 5.938 4.047 -0.338 1.00 0.00 C ATOM 108 NE ARG A 8 4.601 4.463 -0.803 1.00 0.00 N ATOM 109 CZ ARG A 8 3.672 5.084 -0.047 1.00 0.00 C ATOM 110 NH1 ARG A 8 3.923 5.380 1.229 1.00 0.00 N ATOM 111 NH2 ARG A 8 2.492 5.399 -0.573 1.00 0.00 N ATOM 0 H ARG A 8 7.937 0.006 -1.257 1.00 0.00 H new ATOM 0 HA ARG A 8 8.790 2.357 -2.832 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.940 2.203 0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.658 3.600 -0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.746 3.722 -2.295 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.035 2.295 -1.566 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.842 3.503 0.602 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.543 4.931 -0.135 1.00 0.00 H new ATOM 0 HE ARG A 8 4.360 4.265 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.824 5.137 1.641 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.214 5.850 1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.290 5.171 -1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.788 5.868 -0.003 1.00 0.00 H new ATOM 125 N ARG A 9 11.074 1.776 -2.365 1.00 0.00 N ATOM 126 CA ARG A 9 12.504 1.550 -2.202 1.00 0.00 C ATOM 127 C ARG A 9 12.791 0.063 -1.920 1.00 0.00 C ATOM 128 O ARG A 9 13.500 -0.293 -0.966 1.00 0.00 O ATOM 129 CB ARG A 9 13.069 2.445 -1.096 1.00 0.00 C ATOM 130 CG ARG A 9 14.579 2.544 -1.101 1.00 0.00 C ATOM 131 CD ARG A 9 15.072 3.304 0.097 1.00 0.00 C ATOM 132 NE ARG A 9 14.825 2.570 1.343 1.00 0.00 N ATOM 133 CZ ARG A 9 14.884 3.086 2.572 1.00 0.00 C ATOM 134 NH1 ARG A 9 15.003 4.404 2.740 1.00 0.00 N ATOM 135 NH2 ARG A 9 14.777 2.281 3.630 1.00 0.00 N ATOM 0 H ARG A 9 10.845 2.228 -3.250 1.00 0.00 H new ATOM 0 HA ARG A 9 13.004 1.815 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.648 3.445 -1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.743 2.062 -0.129 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.013 1.544 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 9 14.912 3.040 -2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.140 3.495 -0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.577 4.274 0.142 1.00 0.00 H new ATOM 0 HE ARG A 9 14.588 1.581 1.263 1.00 0.00 H new ATOM 0 HH11 ARG A 9 15.049 5.020 1.928 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.048 4.796 3.680 1.00 0.00 H new ATOM 0 HH21 ARG A 9 14.651 1.278 3.497 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.821 2.669 4.572 1.00 0.00 H new ATOM 149 N GLY A 10 12.177 -0.792 -2.702 1.00 0.00 N ATOM 150 CA GLY A 10 12.396 -2.209 -2.577 1.00 0.00 C ATOM 151 C GLY A 10 11.458 -2.870 -1.586 1.00 0.00 C ATOM 152 O GLY A 10 11.194 -4.074 -1.684 1.00 0.00 O ATOM 0 H GLY A 10 11.519 -0.527 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.272 -2.677 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.426 -2.386 -2.267 1.00 0.00 H new ATOM 156 N ASP A 11 10.924 -2.097 -0.660 1.00 0.00 N ATOM 157 CA ASP A 11 10.068 -2.651 0.377 1.00 0.00 C ATOM 158 C ASP A 11 8.635 -2.645 -0.073 1.00 0.00 C ATOM 159 O ASP A 11 8.035 -1.572 -0.284 1.00 0.00 O ATOM 160 CB ASP A 11 10.217 -1.885 1.698 1.00 0.00 C ATOM 161 CG ASP A 11 9.304 -2.415 2.795 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.594 -3.486 3.369 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.302 -1.745 3.139 1.00 0.00 O ATOM 0 H ASP A 11 11.065 -1.088 -0.602 1.00 0.00 H new ATOM 0 HA ASP A 11 10.380 -3.680 0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.253 -1.946 2.033 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.998 -0.831 1.528 1.00 0.00 H new ATOM 168 N CYS A 12 8.100 -3.807 -0.267 1.00 0.00 N ATOM 169 CA CYS A 12 6.740 -3.941 -0.679 1.00 0.00 C ATOM 170 C CYS A 12 5.872 -4.250 0.493 1.00 0.00 C ATOM 171 O CYS A 12 6.196 -5.089 1.336 1.00 0.00 O ATOM 172 CB CYS A 12 6.568 -5.001 -1.752 1.00 0.00 C ATOM 173 SG CYS A 12 7.569 -4.731 -3.254 1.00 0.00 S ATOM 0 H CYS A 12 8.594 -4.691 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 12 6.438 -2.987 -1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.826 -5.972 -1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.516 -5.045 -2.035 1.00 0.00 H new ATOM 178 N ARG A 13 4.792 -3.570 0.542 1.00 0.00 N ATOM 179 CA ARG A 13 3.827 -3.703 1.588 1.00 0.00 C ATOM 180 C ARG A 13 2.462 -3.478 0.989 1.00 0.00 C ATOM 181 O ARG A 13 2.320 -2.695 0.039 1.00 0.00 O ATOM 182 CB ARG A 13 4.112 -2.666 2.698 1.00 0.00 C ATOM 183 CG ARG A 13 3.079 -2.617 3.826 1.00 0.00 C ATOM 184 CD ARG A 13 2.971 -3.932 4.600 1.00 0.00 C ATOM 185 NE ARG A 13 1.815 -3.901 5.514 1.00 0.00 N ATOM 186 CZ ARG A 13 1.385 -4.912 6.294 1.00 0.00 C ATOM 187 NH1 ARG A 13 2.094 -6.031 6.410 1.00 0.00 N ATOM 188 NH2 ARG A 13 0.259 -4.776 6.994 1.00 0.00 N ATOM 0 H ARG A 13 4.537 -2.879 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 13 3.877 -4.696 2.035 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.089 -2.881 3.131 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.175 -1.678 2.242 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.343 -1.816 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.104 -2.368 3.407 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.868 -4.764 3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.886 -4.103 5.167 1.00 0.00 H new ATOM 0 HE ARG A 13 1.289 -3.028 5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.975 -6.131 5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.757 -6.789 7.004 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.275 -3.908 6.938 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.069 -5.539 7.585 1.00 0.00 H new ATOM 202 N CYS A 14 1.489 -4.179 1.466 1.00 0.00 N ATOM 203 CA CYS A 14 0.168 -3.955 1.012 1.00 0.00 C ATOM 204 C CYS A 14 -0.557 -3.097 1.998 1.00 0.00 C ATOM 205 O CYS A 14 -0.334 -3.201 3.208 1.00 0.00 O ATOM 206 CB CYS A 14 -0.573 -5.245 0.716 1.00 0.00 C ATOM 207 SG CYS A 14 0.242 -6.299 -0.542 1.00 0.00 S ATOM 0 H CYS A 14 1.588 -4.911 2.170 1.00 0.00 H new ATOM 0 HA CYS A 14 0.216 -3.428 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.676 -5.813 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.580 -5.004 0.376 1.00 0.00 H new ATOM 212 N ILE A 15 -1.355 -2.218 1.493 1.00 0.00 N ATOM 213 CA ILE A 15 -2.078 -1.310 2.319 1.00 0.00 C ATOM 214 C ILE A 15 -3.559 -1.274 1.936 1.00 0.00 C ATOM 215 O ILE A 15 -3.918 -1.185 0.750 1.00 0.00 O ATOM 216 CB ILE A 15 -1.445 0.120 2.255 1.00 0.00 C ATOM 217 CG1 ILE A 15 -2.149 1.101 3.195 1.00 0.00 C ATOM 218 CG2 ILE A 15 -1.413 0.665 0.830 1.00 0.00 C ATOM 219 CD1 ILE A 15 -2.074 0.718 4.655 1.00 0.00 C ATOM 0 H ILE A 15 -1.525 -2.108 0.493 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.012 -1.664 3.348 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.415 0.017 2.595 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.709 2.090 3.067 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.197 1.178 2.904 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.966 1.659 0.831 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.821 0.001 0.200 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.429 0.724 0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.597 1.464 5.254 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.541 -0.256 4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.030 0.670 4.965 1.00 0.00 H new ATOM 231 N CYS A 16 -4.404 -1.400 2.911 1.00 0.00 N ATOM 232 CA CYS A 16 -5.808 -1.267 2.694 1.00 0.00 C ATOM 233 C CYS A 16 -6.235 0.108 3.100 1.00 0.00 C ATOM 234 O CYS A 16 -5.872 0.608 4.171 1.00 0.00 O ATOM 235 CB CYS A 16 -6.611 -2.328 3.424 1.00 0.00 C ATOM 236 SG CYS A 16 -6.121 -4.056 3.027 1.00 0.00 S ATOM 0 H CYS A 16 -4.140 -1.597 3.876 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.007 -1.416 1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.507 -2.171 4.498 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.666 -2.198 3.184 1.00 0.00 H new ATOM 241 N THR A 17 -6.931 0.741 2.229 1.00 0.00 N ATOM 242 CA THR A 17 -7.405 2.078 2.425 1.00 0.00 C ATOM 243 C THR A 17 -8.721 2.225 1.675 1.00 0.00 C ATOM 244 O THR A 17 -8.843 1.751 0.539 1.00 0.00 O ATOM 245 CB THR A 17 -6.403 3.101 1.848 1.00 0.00 C ATOM 246 OG1 THR A 17 -5.061 2.756 2.252 1.00 0.00 O ATOM 247 CG2 THR A 17 -6.713 4.505 2.340 1.00 0.00 C ATOM 0 H THR A 17 -7.199 0.339 1.331 1.00 0.00 H new ATOM 0 HA THR A 17 -7.528 2.263 3.492 1.00 0.00 H new ATOM 0 HB THR A 17 -6.488 3.076 0.762 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.430 3.408 1.881 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.992 5.206 1.919 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.718 4.787 2.027 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.651 4.531 3.428 1.00 0.00 H new ATOM 255 N ARG A 18 -9.695 2.812 2.330 1.00 0.00 N ATOM 256 CA ARG A 18 -11.016 3.100 1.782 1.00 0.00 C ATOM 257 C ARG A 18 -11.750 1.801 1.332 1.00 0.00 C ATOM 258 O ARG A 18 -12.655 1.818 0.494 1.00 0.00 O ATOM 259 CB ARG A 18 -10.893 4.109 0.639 1.00 0.00 C ATOM 260 CG ARG A 18 -12.185 4.769 0.273 1.00 0.00 C ATOM 261 CD ARG A 18 -12.023 5.635 -0.944 1.00 0.00 C ATOM 262 NE ARG A 18 -13.234 6.382 -1.231 1.00 0.00 N ATOM 263 CZ ARG A 18 -13.328 7.340 -2.139 1.00 0.00 C ATOM 264 NH1 ARG A 18 -12.305 7.599 -2.950 1.00 0.00 N ATOM 265 NH2 ARG A 18 -14.456 8.029 -2.250 1.00 0.00 N ATOM 0 H ARG A 18 -9.593 3.117 3.298 1.00 0.00 H new ATOM 0 HA ARG A 18 -11.629 3.542 2.568 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.171 4.876 0.920 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -10.494 3.602 -0.239 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -12.944 4.010 0.085 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -12.538 5.373 1.109 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -11.195 6.327 -0.792 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -11.765 5.014 -1.802 1.00 0.00 H new ATOM 0 HE ARG A 18 -14.071 6.152 -0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -11.444 7.058 -2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.382 8.338 -3.648 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -15.244 7.819 -1.638 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.535 8.769 -2.948 1.00 0.00 H new TER 279 ARG A 18