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= -0.391 (180deg=-0.391) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.071 -0.138 2.040 1.00 0.00 N ATOM 2 CA GLY A 1 -12.467 -1.391 2.612 1.00 0.00 C ATOM 3 C GLY A 1 -11.955 -2.591 1.846 1.00 0.00 C ATOM 4 O GLY A 1 -12.206 -3.737 2.240 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.454 0.641 2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.105 -1.444 3.639 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.555 -1.434 2.655 1.00 0.00 H new ATOM 8 N ASP A 2 -11.230 -2.362 0.775 1.00 0.00 N ATOM 9 CA ASP A 2 -10.702 -3.467 -0.020 1.00 0.00 C ATOM 10 C ASP A 2 -9.192 -3.337 -0.029 1.00 0.00 C ATOM 11 O ASP A 2 -8.670 -2.266 0.276 1.00 0.00 O ATOM 12 CB ASP A 2 -11.259 -3.440 -1.457 1.00 0.00 C ATOM 13 CG ASP A 2 -11.101 -4.782 -2.158 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.989 -5.152 -2.558 1.00 0.00 O ATOM 15 OD2 ASP A 2 -12.087 -5.532 -2.260 1.00 0.00 O ATOM 0 H ASP A 2 -10.989 -1.433 0.430 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.005 -4.419 0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.314 -3.167 -1.431 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.744 -2.669 -2.030 1.00 0.00 H new ATOM 20 N CYS A 3 -8.487 -4.379 -0.344 1.00 0.00 N ATOM 21 CA CYS A 3 -7.060 -4.319 -0.253 1.00 0.00 C ATOM 22 C CYS A 3 -6.392 -4.376 -1.595 1.00 0.00 C ATOM 23 O CYS A 3 -6.752 -5.171 -2.467 1.00 0.00 O ATOM 24 CB CYS A 3 -6.515 -5.351 0.695 1.00 0.00 C ATOM 25 SG CYS A 3 -7.299 -5.290 2.353 1.00 0.00 S ATOM 0 H CYS A 3 -8.868 -5.270 -0.662 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.819 -3.342 0.165 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.661 -6.343 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.440 -5.206 0.802 1.00 0.00 H new ATOM 30 N ARG A 4 -5.411 -3.549 -1.733 1.00 0.00 N ATOM 31 CA ARG A 4 -4.679 -3.372 -2.966 1.00 0.00 C ATOM 32 C ARG A 4 -3.197 -3.210 -2.657 1.00 0.00 C ATOM 33 O ARG A 4 -2.822 -2.577 -1.673 1.00 0.00 O ATOM 34 CB ARG A 4 -5.258 -2.169 -3.732 1.00 0.00 C ATOM 35 CG ARG A 4 -4.425 -1.675 -4.904 1.00 0.00 C ATOM 36 CD ARG A 4 -5.187 -0.660 -5.745 1.00 0.00 C ATOM 37 NE ARG A 4 -5.903 0.336 -4.929 1.00 0.00 N ATOM 38 CZ ARG A 4 -5.620 1.641 -4.848 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.483 2.129 -5.353 1.00 0.00 N ATOM 40 NH2 ARG A 4 -6.472 2.449 -4.224 1.00 0.00 N ATOM 0 H ARG A 4 -5.077 -2.954 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.783 -4.248 -3.606 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.248 -2.438 -4.101 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.392 -1.345 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.505 -1.223 -4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -4.135 -2.521 -5.527 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.489 -0.147 -6.407 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.902 -1.184 -6.380 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.689 -0.001 -4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.817 1.504 -5.808 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.281 3.126 -5.284 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.327 2.071 -3.816 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.271 3.446 -4.154 1.00 0.00 H new ATOM 54 N CYS A 5 -2.364 -3.794 -3.464 1.00 0.00 N ATOM 55 CA CYS A 5 -0.960 -3.793 -3.184 1.00 0.00 C ATOM 56 C CYS A 5 -0.224 -2.669 -3.891 1.00 0.00 C ATOM 57 O CYS A 5 -0.625 -2.221 -4.975 1.00 0.00 O ATOM 58 CB CYS A 5 -0.366 -5.172 -3.440 1.00 0.00 C ATOM 59 SG CYS A 5 -1.320 -6.516 -2.612 1.00 0.00 S ATOM 0 H CYS A 5 -2.632 -4.277 -4.321 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.825 -3.581 -2.123 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.338 -5.359 -4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.665 -5.192 -3.086 1.00 0.00 H new ATOM 64 N LEU A 6 0.812 -2.188 -3.240 1.00 0.00 N ATOM 65 CA LEU A 6 1.628 -1.087 -3.711 1.00 0.00 C ATOM 66 C LEU A 6 3.032 -1.309 -3.171 1.00 0.00 C ATOM 67 O LEU A 6 3.206 -1.966 -2.136 1.00 0.00 O ATOM 68 CB LEU A 6 1.056 0.237 -3.159 1.00 0.00 C ATOM 69 CG LEU A 6 1.773 1.530 -3.576 1.00 0.00 C ATOM 70 CD1 LEU A 6 1.669 1.755 -5.079 1.00 0.00 C ATOM 71 CD2 LEU A 6 1.209 2.716 -2.813 1.00 0.00 C ATOM 0 H LEU A 6 1.120 -2.562 -2.342 1.00 0.00 H new ATOM 0 HA LEU A 6 1.639 -1.036 -4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.014 0.312 -3.469 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.062 0.182 -2.070 1.00 0.00 H new ATOM 0 HG LEU A 6 2.830 1.429 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.185 2.677 -5.345 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.127 0.918 -5.605 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.620 1.831 -5.364 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.727 3.625 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.145 2.814 -3.028 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.350 2.561 -1.743 1.00 0.00 H new ATOM 83 N CYS A 7 4.032 -0.811 -3.836 1.00 0.00 N ATOM 84 CA CYS A 7 5.363 -1.049 -3.354 1.00 0.00 C ATOM 85 C CYS A 7 5.922 0.163 -2.649 1.00 0.00 C ATOM 86 O CYS A 7 5.564 1.308 -2.954 1.00 0.00 O ATOM 87 CB CYS A 7 6.285 -1.592 -4.443 1.00 0.00 C ATOM 88 SG CYS A 7 5.500 -2.894 -5.500 1.00 0.00 S ATOM 0 H CYS A 7 3.960 -0.254 -4.688 1.00 0.00 H new ATOM 0 HA CYS A 7 5.302 -1.838 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.608 -0.767 -5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.180 -2.005 -3.977 1.00 0.00 H new ATOM 93 N ARG A 8 6.744 -0.106 -1.662 1.00 0.00 N ATOM 94 CA ARG A 8 7.366 0.895 -0.832 1.00 0.00 C ATOM 95 C ARG A 8 8.820 0.510 -0.684 1.00 0.00 C ATOM 96 O ARG A 8 9.098 -0.598 -0.247 1.00 0.00 O ATOM 97 CB ARG A 8 6.746 0.902 0.591 1.00 0.00 C ATOM 98 CG ARG A 8 5.232 1.120 0.689 1.00 0.00 C ATOM 99 CD ARG A 8 4.792 2.453 0.110 1.00 0.00 C ATOM 100 NE ARG A 8 5.510 3.597 0.699 1.00 0.00 N ATOM 101 CZ ARG A 8 5.025 4.841 0.797 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.730 5.079 0.588 1.00 0.00 N ATOM 103 NH2 ARG A 8 5.825 5.833 1.176 1.00 0.00 N ATOM 0 H ARG A 8 7.006 -1.059 -1.408 1.00 0.00 H new ATOM 0 HA ARG A 8 7.230 1.876 -1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.983 -0.049 1.068 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.239 1.682 1.171 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.719 0.314 0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.928 1.065 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.952 2.446 -0.968 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.722 2.579 0.273 1.00 0.00 H new ATOM 0 HE ARG A 8 6.449 3.428 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.102 4.311 0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.367 6.029 0.664 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.804 5.645 1.391 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.460 6.782 1.252 1.00 0.00 H new ATOM 117 N ARG A 9 9.734 1.371 -1.111 1.00 0.00 N ATOM 118 CA ARG A 9 11.189 1.150 -0.947 1.00 0.00 C ATOM 119 C ARG A 9 11.656 -0.159 -1.660 1.00 0.00 C ATOM 120 O ARG A 9 12.642 -0.793 -1.288 1.00 0.00 O ATOM 121 CB ARG A 9 11.575 1.183 0.575 1.00 0.00 C ATOM 122 CG ARG A 9 13.070 1.045 0.891 1.00 0.00 C ATOM 123 CD ARG A 9 13.890 2.142 0.241 1.00 0.00 C ATOM 124 NE ARG A 9 15.328 1.927 0.420 1.00 0.00 N ATOM 125 CZ ARG A 9 16.282 2.850 0.235 1.00 0.00 C ATOM 126 NH1 ARG A 9 15.953 4.096 -0.080 1.00 0.00 N ATOM 127 NH2 ARG A 9 17.561 2.512 0.354 1.00 0.00 N ATOM 0 H ARG A 9 9.502 2.245 -1.582 1.00 0.00 H new ATOM 0 HA ARG A 9 11.723 1.964 -1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.219 2.122 1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.041 0.380 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.217 1.074 1.971 1.00 0.00 H new ATOM 0 HG3 ARG A 9 13.425 0.074 0.547 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.659 2.186 -0.823 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.611 3.105 0.668 1.00 0.00 H new ATOM 0 HE ARG A 9 15.629 0.996 0.710 1.00 0.00 H new ATOM 0 HH11 ARG A 9 14.971 4.354 -0.182 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.682 4.796 -0.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.815 1.552 0.586 1.00 0.00 H new ATOM 0 HH22 ARG A 9 18.289 3.213 0.214 1.00 0.00 H new ATOM 141 N GLY A 10 10.936 -0.551 -2.679 1.00 0.00 N ATOM 142 CA GLY A 10 11.309 -1.729 -3.420 1.00 0.00 C ATOM 143 C GLY A 10 10.710 -3.010 -2.865 1.00 0.00 C ATOM 144 O GLY A 10 11.038 -4.100 -3.331 1.00 0.00 O ATOM 0 H GLY A 10 10.096 -0.078 -3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.995 -1.610 -4.457 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.395 -1.817 -3.424 1.00 0.00 H new ATOM 148 N VAL A 11 9.867 -2.906 -1.866 1.00 0.00 N ATOM 149 CA VAL A 11 9.195 -4.077 -1.351 1.00 0.00 C ATOM 150 C VAL A 11 7.698 -3.875 -1.483 1.00 0.00 C ATOM 151 O VAL A 11 7.170 -2.806 -1.157 1.00 0.00 O ATOM 152 CB VAL A 11 9.627 -4.459 0.113 1.00 0.00 C ATOM 153 CG1 VAL A 11 9.353 -3.352 1.112 1.00 0.00 C ATOM 154 CG2 VAL A 11 8.968 -5.756 0.557 1.00 0.00 C ATOM 0 H VAL A 11 9.631 -2.032 -1.396 1.00 0.00 H new ATOM 0 HA VAL A 11 9.499 -4.937 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 11 10.707 -4.605 0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 11 9.671 -3.671 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.905 -2.457 0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 11 8.286 -3.131 1.126 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.284 -5.996 1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.884 -5.641 0.532 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.262 -6.562 -0.115 1.00 0.00 H new ATOM 164 N CYS A 12 7.029 -4.842 -2.022 1.00 0.00 N ATOM 165 CA CYS A 12 5.636 -4.707 -2.275 1.00 0.00 C ATOM 166 C CYS A 12 4.808 -5.184 -1.117 1.00 0.00 C ATOM 167 O CYS A 12 4.964 -6.296 -0.622 1.00 0.00 O ATOM 168 CB CYS A 12 5.266 -5.325 -3.599 1.00 0.00 C ATOM 169 SG CYS A 12 6.324 -4.692 -4.966 1.00 0.00 S ATOM 0 H CYS A 12 7.430 -5.739 -2.296 1.00 0.00 H new ATOM 0 HA CYS A 12 5.401 -3.647 -2.366 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.364 -6.409 -3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.220 -5.112 -3.820 1.00 0.00 H new ATOM 174 N ARG A 13 3.965 -4.299 -0.664 1.00 0.00 N ATOM 175 CA ARG A 13 3.160 -4.493 0.509 1.00 0.00 C ATOM 176 C ARG A 13 1.721 -4.257 0.148 1.00 0.00 C ATOM 177 O ARG A 13 1.429 -3.694 -0.911 1.00 0.00 O ATOM 178 CB ARG A 13 3.599 -3.515 1.599 1.00 0.00 C ATOM 179 CG ARG A 13 5.026 -3.727 2.060 1.00 0.00 C ATOM 180 CD ARG A 13 5.421 -2.726 3.117 1.00 0.00 C ATOM 181 NE ARG A 13 6.803 -2.927 3.549 1.00 0.00 N ATOM 182 CZ ARG A 13 7.534 -2.039 4.211 1.00 0.00 C ATOM 183 NH1 ARG A 13 6.995 -0.897 4.607 1.00 0.00 N ATOM 184 NH2 ARG A 13 8.795 -2.314 4.516 1.00 0.00 N ATOM 0 H ARG A 13 3.815 -3.396 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 13 3.280 -5.509 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.493 -2.496 1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.931 -3.612 2.455 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.135 -4.737 2.455 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.701 -3.643 1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.303 -1.715 2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.753 -2.816 3.974 1.00 0.00 H new ATOM 0 HE ARG A 13 7.240 -3.821 3.324 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.016 -0.698 4.404 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.559 -0.216 5.116 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.203 -3.208 4.242 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.357 -1.632 5.025 1.00 0.00 H new ATOM 198 N CYS A 14 0.824 -4.676 0.976 1.00 0.00 N ATOM 199 CA CYS A 14 -0.552 -4.514 0.643 1.00 0.00 C ATOM 200 C CYS A 14 -1.274 -3.608 1.620 1.00 0.00 C ATOM 201 O CYS A 14 -1.261 -3.829 2.833 1.00 0.00 O ATOM 202 CB CYS A 14 -1.231 -5.863 0.416 1.00 0.00 C ATOM 203 SG CYS A 14 -0.361 -6.886 -0.849 1.00 0.00 S ATOM 0 H CYS A 14 1.012 -5.125 1.872 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.610 -3.992 -0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.269 -6.410 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.261 -5.699 0.101 1.00 0.00 H new ATOM 208 N ILE A 15 -1.866 -2.567 1.083 1.00 0.00 N ATOM 209 CA ILE A 15 -2.547 -1.562 1.859 1.00 0.00 C ATOM 210 C ILE A 15 -4.047 -1.697 1.594 1.00 0.00 C ATOM 211 O ILE A 15 -4.453 -2.205 0.542 1.00 0.00 O ATOM 212 CB ILE A 15 -2.030 -0.119 1.470 1.00 0.00 C ATOM 213 CG1 ILE A 15 -2.627 0.979 2.364 1.00 0.00 C ATOM 214 CG2 ILE A 15 -2.277 0.199 -0.001 1.00 0.00 C ATOM 215 CD1 ILE A 15 -2.207 0.887 3.812 1.00 0.00 C ATOM 0 H ILE A 15 -1.887 -2.393 0.078 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.346 -1.702 2.921 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.953 -0.132 1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.333 1.953 1.972 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.714 0.928 2.308 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.906 1.199 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.755 -0.528 -0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.346 0.153 -0.209 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.670 1.696 4.377 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.525 -0.071 4.223 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.122 0.969 3.882 1.00 0.00 H new ATOM 227 N CYS A 16 -4.865 -1.315 2.518 1.00 0.00 N ATOM 228 CA CYS A 16 -6.273 -1.437 2.288 1.00 0.00 C ATOM 229 C CYS A 16 -6.926 -0.068 2.261 1.00 0.00 C ATOM 230 O CYS A 16 -6.650 0.775 3.115 1.00 0.00 O ATOM 231 CB CYS A 16 -6.929 -2.376 3.306 1.00 0.00 C ATOM 232 SG CYS A 16 -6.121 -4.028 3.433 1.00 0.00 S ATOM 0 H CYS A 16 -4.596 -0.924 3.421 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.424 -1.892 1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.914 -1.900 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.976 -2.515 3.035 1.00 0.00 H new ATOM 237 N THR A 17 -7.767 0.148 1.275 1.00 0.00 N ATOM 238 CA THR A 17 -8.428 1.407 1.078 1.00 0.00 C ATOM 239 C THR A 17 -9.846 1.136 0.587 1.00 0.00 C ATOM 240 O THR A 17 -10.077 0.191 -0.174 1.00 0.00 O ATOM 241 CB THR A 17 -7.682 2.257 0.026 1.00 0.00 C ATOM 242 OG1 THR A 17 -6.276 2.332 0.351 1.00 0.00 O ATOM 243 CG2 THR A 17 -8.245 3.670 -0.036 1.00 0.00 C ATOM 0 H THR A 17 -8.011 -0.559 0.581 1.00 0.00 H new ATOM 0 HA THR A 17 -8.443 1.956 2.020 1.00 0.00 H new ATOM 0 HB THR A 17 -7.817 1.776 -0.943 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.813 2.872 -0.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.701 4.246 -0.785 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.300 3.630 -0.305 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.137 4.148 0.938 1.00 0.00 H new ATOM 251 N ARG A 18 -10.789 1.917 1.098 1.00 0.00 N ATOM 252 CA ARG A 18 -12.237 1.843 0.760 1.00 0.00 C ATOM 253 C ARG A 18 -12.837 0.522 1.249 1.00 0.00 C ATOM 254 O ARG A 18 -13.960 0.142 0.929 1.00 0.00 O ATOM 255 CB ARG A 18 -12.442 2.058 -0.736 1.00 0.00 C ATOM 256 CG ARG A 18 -13.887 2.302 -1.169 1.00 0.00 C ATOM 257 CD ARG A 18 -13.999 2.640 -2.655 1.00 0.00 C ATOM 258 NE ARG A 18 -13.269 3.869 -2.984 1.00 0.00 N ATOM 259 CZ ARG A 18 -13.504 4.677 -4.024 1.00 0.00 C ATOM 260 NH1 ARG A 18 -14.420 4.373 -4.937 1.00 0.00 N ATOM 261 NH2 ARG A 18 -12.792 5.780 -4.159 1.00 0.00 N ATOM 0 H ARG A 18 -10.580 2.646 1.780 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.768 2.643 1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.837 2.909 -1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.064 1.185 -1.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.483 1.415 -0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.307 3.118 -0.581 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.607 1.813 -3.248 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.049 2.756 -2.925 1.00 0.00 H new ATOM 0 HE ARG A 18 -12.508 4.133 -2.359 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -14.958 3.511 -4.852 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.585 5.002 -5.723 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.071 6.009 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.962 6.404 -4.948 1.00 0.00 H new TER 275 ARG A 18