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= -0.31 (180deg=-0.31) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.111 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.675 -1.226 2.167 1.00 0.00 N ATOM 2 CA GLY A 1 -11.571 -2.664 2.012 1.00 0.00 C ATOM 3 C GLY A 1 -10.676 -3.084 0.851 1.00 0.00 C ATOM 4 O GLY A 1 -10.428 -4.280 0.654 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.296 -1.008 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.182 -3.094 2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.568 -3.079 1.862 1.00 0.00 H new ATOM 8 N PHE A 2 -10.188 -2.118 0.098 1.00 0.00 N ATOM 9 CA PHE A 2 -9.332 -2.386 -1.045 1.00 0.00 C ATOM 10 C PHE A 2 -7.915 -1.983 -0.681 1.00 0.00 C ATOM 11 O PHE A 2 -7.714 -0.990 0.035 1.00 0.00 O ATOM 12 CB PHE A 2 -9.828 -1.605 -2.279 1.00 0.00 C ATOM 13 CG PHE A 2 -9.083 -1.902 -3.558 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.409 -3.014 -4.322 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.057 -1.073 -3.995 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.732 -3.291 -5.493 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.376 -1.344 -5.165 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.712 -2.456 -5.914 1.00 0.00 C ATOM 0 H PHE A 2 -10.372 -1.128 0.259 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.358 -3.446 -1.296 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -10.884 -1.826 -2.431 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.752 -0.538 -2.071 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.202 -3.671 -3.996 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.789 -0.205 -3.411 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.998 -4.158 -6.079 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.583 -0.689 -5.494 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.179 -2.673 -6.828 1.00 0.00 H new ATOM 28 N CYS A 3 -6.943 -2.718 -1.132 1.00 0.00 N ATOM 29 CA CYS A 3 -5.588 -2.423 -0.765 1.00 0.00 C ATOM 30 C CYS A 3 -4.722 -2.247 -1.983 1.00 0.00 C ATOM 31 O CYS A 3 -4.712 -3.094 -2.877 1.00 0.00 O ATOM 32 CB CYS A 3 -5.017 -3.529 0.112 1.00 0.00 C ATOM 33 SG CYS A 3 -6.063 -3.976 1.552 1.00 0.00 S ATOM 0 H CYS A 3 -7.060 -3.521 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.595 -1.488 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.864 -4.418 -0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.037 -3.219 0.474 1.00 0.00 H new ATOM 38 N ARG A 4 -4.021 -1.157 -2.016 1.00 0.00 N ATOM 39 CA ARG A 4 -3.059 -0.884 -3.057 1.00 0.00 C ATOM 40 C ARG A 4 -1.702 -1.045 -2.425 1.00 0.00 C ATOM 41 O ARG A 4 -1.545 -0.768 -1.229 1.00 0.00 O ATOM 42 CB ARG A 4 -3.220 0.539 -3.626 1.00 0.00 C ATOM 43 CG ARG A 4 -2.252 0.841 -4.773 1.00 0.00 C ATOM 44 CD ARG A 4 -2.417 2.245 -5.332 1.00 0.00 C ATOM 45 NE ARG A 4 -2.124 3.296 -4.344 1.00 0.00 N ATOM 46 CZ ARG A 4 -1.958 4.593 -4.640 1.00 0.00 C ATOM 47 NH1 ARG A 4 -1.905 4.984 -5.912 1.00 0.00 N ATOM 48 NH2 ARG A 4 -1.811 5.490 -3.665 1.00 0.00 N ATOM 0 H ARG A 4 -4.096 -0.418 -1.316 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.201 -1.566 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.243 0.669 -3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.064 1.263 -2.827 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.228 0.714 -4.421 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.407 0.116 -5.573 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.758 2.368 -6.191 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.438 2.368 -5.694 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.042 3.018 -3.366 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.991 4.297 -6.661 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.779 5.971 -6.137 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.825 5.190 -2.690 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.685 6.476 -3.894 1.00 0.00 H new ATOM 62 N CYS A 5 -0.745 -1.516 -3.144 1.00 0.00 N ATOM 63 CA CYS A 5 0.513 -1.727 -2.541 1.00 0.00 C ATOM 64 C CYS A 5 1.564 -0.793 -3.094 1.00 0.00 C ATOM 65 O CYS A 5 1.589 -0.477 -4.291 1.00 0.00 O ATOM 66 CB CYS A 5 0.930 -3.182 -2.636 1.00 0.00 C ATOM 67 SG CYS A 5 -0.337 -4.369 -2.010 1.00 0.00 S ATOM 0 H CYS A 5 -0.810 -1.757 -4.133 1.00 0.00 H new ATOM 0 HA CYS A 5 0.415 -1.490 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.152 -3.418 -3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.853 -3.322 -2.074 1.00 0.00 H new ATOM 72 N LEU A 6 2.408 -0.350 -2.213 1.00 0.00 N ATOM 73 CA LEU A 6 3.473 0.559 -2.533 1.00 0.00 C ATOM 74 C LEU A 6 4.816 -0.127 -2.340 1.00 0.00 C ATOM 75 O LEU A 6 5.150 -0.572 -1.234 1.00 0.00 O ATOM 76 CB LEU A 6 3.391 1.811 -1.647 1.00 0.00 C ATOM 77 CG LEU A 6 4.462 2.884 -1.898 1.00 0.00 C ATOM 78 CD1 LEU A 6 4.343 3.468 -3.299 1.00 0.00 C ATOM 79 CD2 LEU A 6 4.372 3.976 -0.848 1.00 0.00 C ATOM 0 H LEU A 6 2.377 -0.615 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 6 3.373 0.862 -3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.410 2.266 -1.784 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.455 1.499 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 6 5.440 2.409 -1.822 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.115 4.224 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.468 2.675 -4.036 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.361 3.924 -3.421 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.137 4.729 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.387 4.441 -0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 6 4.527 3.544 0.141 1.00 0.00 H new ATOM 91 N CYS A 7 5.552 -0.253 -3.403 1.00 0.00 N ATOM 92 CA CYS A 7 6.862 -0.849 -3.354 1.00 0.00 C ATOM 93 C CYS A 7 7.929 0.210 -3.223 1.00 0.00 C ATOM 94 O CYS A 7 8.006 1.144 -4.037 1.00 0.00 O ATOM 95 CB CYS A 7 7.104 -1.744 -4.563 1.00 0.00 C ATOM 96 SG CYS A 7 5.950 -3.152 -4.670 1.00 0.00 S ATOM 0 H CYS A 7 5.265 0.054 -4.332 1.00 0.00 H new ATOM 0 HA CYS A 7 6.914 -1.481 -2.468 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.020 -1.146 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.125 -2.124 -4.525 1.00 0.00 H new ATOM 101 N ARG A 8 8.719 0.099 -2.179 1.00 0.00 N ATOM 102 CA ARG A 8 9.777 1.037 -1.915 1.00 0.00 C ATOM 103 C ARG A 8 11.066 0.273 -1.673 1.00 0.00 C ATOM 104 O ARG A 8 11.180 -0.470 -0.673 1.00 0.00 O ATOM 105 CB ARG A 8 9.441 1.896 -0.695 1.00 0.00 C ATOM 106 CG ARG A 8 8.098 2.600 -0.789 1.00 0.00 C ATOM 107 CD ARG A 8 7.841 3.500 0.393 1.00 0.00 C ATOM 108 NE ARG A 8 8.775 4.619 0.443 1.00 0.00 N ATOM 109 CZ ARG A 8 8.537 5.789 1.038 1.00 0.00 C ATOM 110 NH1 ARG A 8 7.403 5.982 1.717 1.00 0.00 N ATOM 111 NH2 ARG A 8 9.448 6.757 0.979 1.00 0.00 N ATOM 0 H ARG A 8 8.642 -0.648 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 8 9.895 1.697 -2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.448 1.266 0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.223 2.643 -0.562 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.062 3.188 -1.706 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.304 1.856 -0.856 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.821 3.881 0.343 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.920 2.921 1.313 1.00 0.00 H new ATOM 0 HE ARG A 8 9.680 4.498 -0.012 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.714 5.233 1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.226 6.879 2.170 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.324 6.603 0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.270 7.653 1.433 1.00 0.00 H new ATOM 125 N ARG A 9 11.992 0.385 -2.629 1.00 0.00 N ATOM 126 CA ARG A 9 13.326 -0.233 -2.556 1.00 0.00 C ATOM 127 C ARG A 9 13.196 -1.772 -2.454 1.00 0.00 C ATOM 128 O ARG A 9 13.993 -2.464 -1.811 1.00 0.00 O ATOM 129 CB ARG A 9 14.110 0.387 -1.375 1.00 0.00 C ATOM 130 CG ARG A 9 15.573 -0.014 -1.232 1.00 0.00 C ATOM 131 CD ARG A 9 16.155 0.664 -0.013 1.00 0.00 C ATOM 132 NE ARG A 9 17.498 0.204 0.337 1.00 0.00 N ATOM 133 CZ ARG A 9 18.191 0.671 1.386 1.00 0.00 C ATOM 134 NH1 ARG A 9 17.691 1.653 2.127 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.383 0.169 1.684 1.00 0.00 N ATOM 0 H ARG A 9 11.838 0.913 -3.488 1.00 0.00 H new ATOM 0 HA ARG A 9 13.890 -0.030 -3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 9 14.063 1.472 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.595 0.125 -0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.659 -1.096 -1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 9 16.130 0.273 -2.124 1.00 0.00 H new ATOM 0 HD2 ARG A 9 16.184 1.740 -0.187 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.492 0.496 0.835 1.00 0.00 H new ATOM 0 HE ARG A 9 17.931 -0.510 -0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.780 2.052 1.898 1.00 0.00 H new ATOM 0 HH12 ARG A 9 18.218 2.009 2.925 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.779 -0.578 1.113 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.903 0.530 2.484 1.00 0.00 H new ATOM 149 N GLY A 10 12.153 -2.288 -3.060 1.00 0.00 N ATOM 150 CA GLY A 10 11.929 -3.705 -3.068 1.00 0.00 C ATOM 151 C GLY A 10 10.921 -4.143 -2.031 1.00 0.00 C ATOM 152 O GLY A 10 10.267 -5.178 -2.195 1.00 0.00 O ATOM 0 H GLY A 10 11.447 -1.742 -3.554 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.582 -4.008 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.874 -4.219 -2.890 1.00 0.00 H new ATOM 156 N ASP A 11 10.765 -3.359 -0.980 1.00 0.00 N ATOM 157 CA ASP A 11 9.844 -3.715 0.088 1.00 0.00 C ATOM 158 C ASP A 11 8.479 -3.149 -0.199 1.00 0.00 C ATOM 159 O ASP A 11 8.296 -1.922 -0.277 1.00 0.00 O ATOM 160 CB ASP A 11 10.351 -3.247 1.456 1.00 0.00 C ATOM 161 CG ASP A 11 9.348 -3.485 2.571 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.091 -4.655 2.939 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.795 -2.507 3.096 1.00 0.00 O ATOM 0 H ASP A 11 11.259 -2.478 -0.842 1.00 0.00 H new ATOM 0 HA ASP A 11 9.777 -4.802 0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.279 -3.768 1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.586 -2.184 1.406 1.00 0.00 H new ATOM 168 N CYS A 12 7.534 -4.016 -0.407 1.00 0.00 N ATOM 169 CA CYS A 12 6.200 -3.591 -0.725 1.00 0.00 C ATOM 170 C CYS A 12 5.323 -3.655 0.483 1.00 0.00 C ATOM 171 O CYS A 12 5.299 -4.649 1.209 1.00 0.00 O ATOM 172 CB CYS A 12 5.613 -4.390 -1.874 1.00 0.00 C ATOM 173 SG CYS A 12 6.712 -4.496 -3.344 1.00 0.00 S ATOM 0 H CYS A 12 7.661 -5.027 -0.362 1.00 0.00 H new ATOM 0 HA CYS A 12 6.254 -2.553 -1.052 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.390 -5.398 -1.526 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.667 -3.939 -2.172 1.00 0.00 H new ATOM 178 N ARG A 13 4.657 -2.579 0.714 1.00 0.00 N ATOM 179 CA ARG A 13 3.748 -2.428 1.835 1.00 0.00 C ATOM 180 C ARG A 13 2.399 -2.071 1.294 1.00 0.00 C ATOM 181 O ARG A 13 2.310 -1.286 0.354 1.00 0.00 O ATOM 182 CB ARG A 13 4.244 -1.329 2.769 1.00 0.00 C ATOM 183 CG ARG A 13 5.582 -1.638 3.409 1.00 0.00 C ATOM 184 CD ARG A 13 6.075 -0.497 4.262 1.00 0.00 C ATOM 185 NE ARG A 13 5.159 -0.191 5.344 1.00 0.00 N ATOM 186 CZ ARG A 13 5.495 0.304 6.523 1.00 0.00 C ATOM 187 NH1 ARG A 13 6.758 0.606 6.801 1.00 0.00 N ATOM 188 NH2 ARG A 13 4.553 0.518 7.423 1.00 0.00 N ATOM 0 H ARG A 13 4.719 -1.749 0.124 1.00 0.00 H new ATOM 0 HA ARG A 13 3.693 -3.357 2.402 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.324 -0.397 2.210 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.504 -1.168 3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.493 -2.536 4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.315 -1.853 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.052 -0.749 4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.210 0.388 3.640 1.00 0.00 H new ATOM 0 HE ARG A 13 4.169 -0.374 5.181 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.484 0.457 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.002 0.987 7.715 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.580 0.302 7.205 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.798 0.899 8.337 1.00 0.00 H new ATOM 202 N CYS A 14 1.365 -2.635 1.829 1.00 0.00 N ATOM 203 CA CYS A 14 0.063 -2.374 1.287 1.00 0.00 C ATOM 204 C CYS A 14 -0.760 -1.460 2.154 1.00 0.00 C ATOM 205 O CYS A 14 -0.815 -1.610 3.372 1.00 0.00 O ATOM 206 CB CYS A 14 -0.679 -3.650 0.959 1.00 0.00 C ATOM 207 SG CYS A 14 0.266 -4.803 -0.114 1.00 0.00 S ATOM 0 H CYS A 14 1.390 -3.269 2.627 1.00 0.00 H new ATOM 0 HA CYS A 14 0.228 -1.842 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.934 -4.160 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.618 -3.397 0.466 1.00 0.00 H new ATOM 212 N ILE A 15 -1.379 -0.516 1.510 1.00 0.00 N ATOM 213 CA ILE A 15 -2.234 0.464 2.162 1.00 0.00 C ATOM 214 C ILE A 15 -3.685 0.125 1.829 1.00 0.00 C ATOM 215 O ILE A 15 -4.038 -0.038 0.652 1.00 0.00 O ATOM 216 CB ILE A 15 -1.917 1.954 1.720 1.00 0.00 C ATOM 217 CG1 ILE A 15 -0.514 2.443 2.190 1.00 0.00 C ATOM 218 CG2 ILE A 15 -2.990 2.927 2.216 1.00 0.00 C ATOM 219 CD1 ILE A 15 0.679 1.799 1.502 1.00 0.00 C ATOM 0 H ILE A 15 -1.311 -0.393 0.500 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.049 0.414 3.235 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.917 1.942 0.630 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.457 3.521 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.429 2.266 3.262 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.740 3.938 1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.958 2.643 1.802 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.037 2.893 3.304 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.601 2.215 1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.660 0.723 1.673 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.632 1.997 0.431 1.00 0.00 H new ATOM 231 N CYS A 16 -4.508 -0.026 2.837 1.00 0.00 N ATOM 232 CA CYS A 16 -5.891 -0.384 2.617 1.00 0.00 C ATOM 233 C CYS A 16 -6.823 0.763 2.937 1.00 0.00 C ATOM 234 O CYS A 16 -6.587 1.544 3.864 1.00 0.00 O ATOM 235 CB CYS A 16 -6.264 -1.610 3.436 1.00 0.00 C ATOM 236 SG CYS A 16 -5.187 -3.057 3.135 1.00 0.00 S ATOM 0 H CYS A 16 -4.247 0.093 3.816 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.003 -0.619 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.224 -1.354 4.495 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.295 -1.884 3.213 1.00 0.00 H new ATOM 241 N THR A 17 -7.841 0.898 2.136 1.00 0.00 N ATOM 242 CA THR A 17 -8.880 1.890 2.304 1.00 0.00 C ATOM 243 C THR A 17 -10.133 1.343 1.621 1.00 0.00 C ATOM 244 O THR A 17 -10.035 0.755 0.539 1.00 0.00 O ATOM 245 CB THR A 17 -8.489 3.231 1.637 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.149 3.601 2.031 1.00 0.00 O ATOM 247 CG2 THR A 17 -9.444 4.346 2.054 1.00 0.00 C ATOM 0 H THR A 17 -7.981 0.304 1.319 1.00 0.00 H new ATOM 0 HA THR A 17 -9.041 2.079 3.365 1.00 0.00 H new ATOM 0 HB THR A 17 -8.543 3.098 0.557 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.905 4.449 1.605 1.00 0.00 H new ATOM 0 HG21 THR A 17 -9.148 5.278 1.572 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.459 4.088 1.752 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.408 4.470 3.136 1.00 0.00 H new ATOM 255 N ARG A 18 -11.279 1.488 2.271 1.00 0.00 N ATOM 256 CA ARG A 18 -12.578 1.016 1.783 1.00 0.00 C ATOM 257 C ARG A 18 -12.557 -0.520 1.493 1.00 0.00 C ATOM 258 O ARG A 18 -13.309 -1.041 0.662 1.00 0.00 O ATOM 259 CB ARG A 18 -13.005 1.834 0.550 1.00 0.00 C ATOM 260 CG ARG A 18 -14.451 1.650 0.152 1.00 0.00 C ATOM 261 CD ARG A 18 -14.756 2.353 -1.154 1.00 0.00 C ATOM 262 NE ARG A 18 -13.973 1.813 -2.275 1.00 0.00 N ATOM 263 CZ ARG A 18 -13.330 2.549 -3.194 1.00 0.00 C ATOM 264 NH1 ARG A 18 -13.295 3.874 -3.092 1.00 0.00 N ATOM 265 NH2 ARG A 18 -12.709 1.953 -4.198 1.00 0.00 N ATOM 0 H ARG A 18 -11.338 1.950 3.179 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.322 1.171 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -12.827 2.891 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -12.371 1.558 -0.292 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.671 0.587 0.055 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -15.099 2.040 0.937 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -15.819 2.256 -1.376 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -14.548 3.418 -1.048 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.914 0.798 -2.361 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.759 4.338 -2.311 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.804 4.427 -3.795 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -12.720 0.936 -4.272 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.219 2.511 -4.898 1.00 0.00 H new TER 279 ARG A 18