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= -0.54 (180deg=-0.54) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.656 -0.266 2.193 1.00 0.00 N ATOM 2 CA GLY A 1 -11.893 -1.689 2.116 1.00 0.00 C ATOM 3 C GLY A 1 -11.185 -2.287 0.921 1.00 0.00 C ATOM 4 O GLY A 1 -11.355 -3.461 0.599 1.00 0.00 O ATOM 0 H2 GLY A 1 -12.151 0.124 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.544 -2.170 3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.964 -1.881 2.044 1.00 0.00 H new ATOM 8 N PHE A 2 -10.400 -1.467 0.266 1.00 0.00 N ATOM 9 CA PHE A 2 -9.643 -1.850 -0.895 1.00 0.00 C ATOM 10 C PHE A 2 -8.166 -1.758 -0.566 1.00 0.00 C ATOM 11 O PHE A 2 -7.732 -0.837 0.127 1.00 0.00 O ATOM 12 CB PHE A 2 -9.999 -0.916 -2.066 1.00 0.00 C ATOM 13 CG PHE A 2 -9.208 -1.142 -3.329 1.00 0.00 C ATOM 14 CD1 PHE A 2 -9.500 -2.204 -4.159 1.00 0.00 C ATOM 15 CD2 PHE A 2 -8.172 -0.284 -3.680 1.00 0.00 C ATOM 16 CE1 PHE A 2 -8.779 -2.417 -5.314 1.00 0.00 C ATOM 17 CE2 PHE A 2 -7.446 -0.492 -4.834 1.00 0.00 C ATOM 18 CZ PHE A 2 -7.751 -1.560 -5.654 1.00 0.00 C ATOM 0 H PHE A 2 -10.268 -0.492 0.534 1.00 0.00 H new ATOM 0 HA PHE A 2 -9.880 -2.874 -1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -11.059 -1.033 -2.294 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -9.854 0.115 -1.745 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -10.304 -2.877 -3.901 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -7.933 0.554 -3.042 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.018 -3.254 -5.953 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -6.641 0.179 -5.096 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.187 -1.725 -6.560 1.00 0.00 H new ATOM 28 N CYS A 3 -7.403 -2.693 -1.032 1.00 0.00 N ATOM 29 CA CYS A 3 -5.993 -2.670 -0.768 1.00 0.00 C ATOM 30 C CYS A 3 -5.203 -2.499 -2.041 1.00 0.00 C ATOM 31 O CYS A 3 -5.436 -3.185 -3.042 1.00 0.00 O ATOM 32 CB CYS A 3 -5.551 -3.916 -0.017 1.00 0.00 C ATOM 33 SG CYS A 3 -6.474 -4.210 1.528 1.00 0.00 S ATOM 0 H CYS A 3 -7.726 -3.480 -1.595 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.792 -1.809 -0.131 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.667 -4.782 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.489 -3.831 0.215 1.00 0.00 H new ATOM 38 N ARG A 4 -4.302 -1.567 -1.999 1.00 0.00 N ATOM 39 CA ARG A 4 -3.403 -1.277 -3.082 1.00 0.00 C ATOM 40 C ARG A 4 -2.000 -1.485 -2.560 1.00 0.00 C ATOM 41 O ARG A 4 -1.720 -1.179 -1.402 1.00 0.00 O ATOM 42 CB ARG A 4 -3.623 0.159 -3.623 1.00 0.00 C ATOM 43 CG ARG A 4 -3.568 1.260 -2.565 1.00 0.00 C ATOM 44 CD ARG A 4 -3.871 2.633 -3.153 1.00 0.00 C ATOM 45 NE ARG A 4 -2.863 3.064 -4.131 1.00 0.00 N ATOM 46 CZ ARG A 4 -2.854 4.246 -4.773 1.00 0.00 C ATOM 47 NH1 ARG A 4 -3.814 5.150 -4.547 1.00 0.00 N ATOM 48 NH2 ARG A 4 -1.882 4.520 -5.634 1.00 0.00 N ATOM 0 H ARG A 4 -4.165 -0.966 -1.186 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.584 -1.939 -3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -2.868 0.366 -4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.593 0.200 -4.119 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.284 1.038 -1.774 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.580 1.272 -2.106 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.850 2.611 -3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.926 3.365 -2.347 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.107 2.412 -4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.561 4.946 -3.883 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.799 6.044 -5.038 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.146 3.836 -5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.871 5.415 -6.123 1.00 0.00 H new ATOM 62 N CYS A 5 -1.144 -2.035 -3.347 1.00 0.00 N ATOM 63 CA CYS A 5 0.148 -2.372 -2.854 1.00 0.00 C ATOM 64 C CYS A 5 1.226 -1.508 -3.459 1.00 0.00 C ATOM 65 O CYS A 5 1.092 -1.015 -4.589 1.00 0.00 O ATOM 66 CB CYS A 5 0.434 -3.849 -3.063 1.00 0.00 C ATOM 67 SG CYS A 5 -0.829 -4.970 -2.346 1.00 0.00 S ATOM 0 H CYS A 5 -1.311 -2.261 -4.328 1.00 0.00 H new ATOM 0 HA CYS A 5 0.154 -2.175 -1.782 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.512 -4.045 -4.133 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.404 -4.085 -2.625 1.00 0.00 H new ATOM 72 N LEU A 6 2.285 -1.315 -2.715 1.00 0.00 N ATOM 73 CA LEU A 6 3.371 -0.492 -3.162 1.00 0.00 C ATOM 74 C LEU A 6 4.696 -1.107 -2.802 1.00 0.00 C ATOM 75 O LEU A 6 4.801 -1.887 -1.849 1.00 0.00 O ATOM 76 CB LEU A 6 3.306 0.939 -2.577 1.00 0.00 C ATOM 77 CG LEU A 6 3.499 1.106 -1.051 1.00 0.00 C ATOM 78 CD1 LEU A 6 3.788 2.552 -0.737 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.262 0.668 -0.275 1.00 0.00 C ATOM 0 H LEU A 6 2.415 -1.722 -1.789 1.00 0.00 H new ATOM 0 HA LEU A 6 3.276 -0.425 -4.246 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.065 1.540 -3.078 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.338 1.364 -2.840 1.00 0.00 H new ATOM 0 HG LEU A 6 4.334 0.474 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.924 2.671 0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.696 2.862 -1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.953 3.170 -1.067 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.437 0.800 0.793 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.408 1.272 -0.581 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.056 -0.382 -0.482 1.00 0.00 H new ATOM 91 N CYS A 7 5.690 -0.765 -3.558 1.00 0.00 N ATOM 92 CA CYS A 7 7.028 -1.167 -3.277 1.00 0.00 C ATOM 93 C CYS A 7 7.867 0.072 -3.118 1.00 0.00 C ATOM 94 O CYS A 7 8.029 0.864 -4.044 1.00 0.00 O ATOM 95 CB CYS A 7 7.591 -2.112 -4.341 1.00 0.00 C ATOM 96 SG CYS A 7 6.713 -3.714 -4.468 1.00 0.00 S ATOM 0 H CYS A 7 5.593 -0.193 -4.397 1.00 0.00 H new ATOM 0 HA CYS A 7 7.044 -1.741 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.554 -1.613 -5.309 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.641 -2.303 -4.121 1.00 0.00 H new ATOM 101 N ARG A 8 8.326 0.270 -1.935 1.00 0.00 N ATOM 102 CA ARG A 8 9.076 1.430 -1.577 1.00 0.00 C ATOM 103 C ARG A 8 10.543 1.036 -1.359 1.00 0.00 C ATOM 104 O ARG A 8 10.892 0.458 -0.345 1.00 0.00 O ATOM 105 CB ARG A 8 8.369 2.053 -0.336 1.00 0.00 C ATOM 106 CG ARG A 8 9.000 3.269 0.334 1.00 0.00 C ATOM 107 CD ARG A 8 10.038 2.874 1.369 1.00 0.00 C ATOM 108 NE ARG A 8 9.508 1.891 2.327 1.00 0.00 N ATOM 109 CZ ARG A 8 9.325 2.087 3.635 1.00 0.00 C ATOM 110 NH1 ARG A 8 9.553 3.276 4.184 1.00 0.00 N ATOM 111 NH2 ARG A 8 8.890 1.081 4.380 1.00 0.00 N ATOM 0 H ARG A 8 8.189 -0.385 -1.165 1.00 0.00 H new ATOM 0 HA ARG A 8 9.102 2.190 -2.358 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.358 2.329 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.276 1.271 0.418 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.465 3.900 -0.424 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.222 3.865 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.912 2.458 0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.372 3.762 1.906 1.00 0.00 H new ATOM 0 HE ARG A 8 9.257 0.974 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.872 4.053 3.605 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.409 3.412 5.185 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.701 0.175 3.952 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.745 1.213 5.381 1.00 0.00 H new ATOM 125 N ARG A 9 11.362 1.270 -2.390 1.00 0.00 N ATOM 126 CA ARG A 9 12.816 0.978 -2.388 1.00 0.00 C ATOM 127 C ARG A 9 13.066 -0.542 -2.189 1.00 0.00 C ATOM 128 O ARG A 9 14.031 -0.973 -1.551 1.00 0.00 O ATOM 129 CB ARG A 9 13.543 1.845 -1.322 1.00 0.00 C ATOM 130 CG ARG A 9 15.072 1.785 -1.337 1.00 0.00 C ATOM 131 CD ARG A 9 15.666 2.669 -0.254 1.00 0.00 C ATOM 132 NE ARG A 9 17.130 2.564 -0.187 1.00 0.00 N ATOM 133 CZ ARG A 9 17.910 3.238 0.665 1.00 0.00 C ATOM 134 NH1 ARG A 9 17.375 4.120 1.514 1.00 0.00 N ATOM 135 NH2 ARG A 9 19.224 3.038 0.666 1.00 0.00 N ATOM 0 H ARG A 9 11.036 1.674 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 9 13.236 1.245 -3.358 1.00 0.00 H new ATOM 0 HB2 ARG A 9 13.239 2.883 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.197 1.538 -0.335 1.00 0.00 H new ATOM 0 HG2 ARG A 9 15.400 0.756 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 9 15.442 2.102 -2.312 1.00 0.00 H new ATOM 0 HD2 ARG A 9 15.387 3.706 -0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 9 15.240 2.393 0.711 1.00 0.00 H new ATOM 0 HE ARG A 9 17.587 1.928 -0.841 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.368 4.282 1.514 1.00 0.00 H new ATOM 0 HH12 ARG A 9 17.974 4.632 2.162 1.00 0.00 H new ATOM 0 HH21 ARG A 9 19.639 2.370 0.016 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.818 3.553 1.316 1.00 0.00 H new ATOM 149 N GLY A 10 12.184 -1.339 -2.742 1.00 0.00 N ATOM 150 CA GLY A 10 12.285 -2.777 -2.621 1.00 0.00 C ATOM 151 C GLY A 10 11.405 -3.315 -1.513 1.00 0.00 C ATOM 152 O GLY A 10 11.121 -4.511 -1.457 1.00 0.00 O ATOM 0 H GLY A 10 11.383 -1.015 -3.284 1.00 0.00 H new ATOM 0 HA2 GLY A 10 12.003 -3.241 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 10 13.322 -3.053 -2.427 1.00 0.00 H new ATOM 156 N ASP A 11 10.970 -2.433 -0.646 1.00 0.00 N ATOM 157 CA ASP A 11 10.119 -2.790 0.476 1.00 0.00 C ATOM 158 C ASP A 11 8.671 -2.812 0.029 1.00 0.00 C ATOM 159 O ASP A 11 8.020 -1.767 -0.084 1.00 0.00 O ATOM 160 CB ASP A 11 10.330 -1.800 1.637 1.00 0.00 C ATOM 161 CG ASP A 11 9.390 -1.998 2.798 1.00 0.00 C ATOM 162 OD1 ASP A 11 9.583 -2.945 3.604 1.00 0.00 O ATOM 163 OD2 ASP A 11 8.481 -1.185 2.979 1.00 0.00 O ATOM 0 H ASP A 11 11.195 -1.439 -0.695 1.00 0.00 H new ATOM 0 HA ASP A 11 10.384 -3.785 0.833 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.355 -1.891 1.995 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.213 -0.784 1.259 1.00 0.00 H new ATOM 168 N CYS A 12 8.190 -3.979 -0.292 1.00 0.00 N ATOM 169 CA CYS A 12 6.838 -4.131 -0.742 1.00 0.00 C ATOM 170 C CYS A 12 5.918 -4.405 0.405 1.00 0.00 C ATOM 171 O CYS A 12 6.219 -5.207 1.308 1.00 0.00 O ATOM 172 CB CYS A 12 6.716 -5.211 -1.799 1.00 0.00 C ATOM 173 SG CYS A 12 7.788 -4.962 -3.264 1.00 0.00 S ATOM 0 H CYS A 12 8.722 -4.848 -0.249 1.00 0.00 H new ATOM 0 HA CYS A 12 6.542 -3.188 -1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.957 -6.173 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.678 -5.264 -2.128 1.00 0.00 H new ATOM 178 N ARG A 13 4.825 -3.717 0.388 1.00 0.00 N ATOM 179 CA ARG A 13 3.796 -3.823 1.399 1.00 0.00 C ATOM 180 C ARG A 13 2.500 -3.320 0.820 1.00 0.00 C ATOM 181 O ARG A 13 2.496 -2.714 -0.262 1.00 0.00 O ATOM 182 CB ARG A 13 4.179 -3.029 2.659 1.00 0.00 C ATOM 183 CG ARG A 13 4.396 -1.532 2.454 1.00 0.00 C ATOM 184 CD ARG A 13 4.876 -0.888 3.745 1.00 0.00 C ATOM 185 NE ARG A 13 6.156 -1.468 4.180 1.00 0.00 N ATOM 186 CZ ARG A 13 6.397 -2.058 5.354 1.00 0.00 C ATOM 187 NH1 ARG A 13 5.474 -2.065 6.304 1.00 0.00 N ATOM 188 NH2 ARG A 13 7.584 -2.623 5.570 1.00 0.00 N ATOM 0 H ARG A 13 4.606 -3.043 -0.346 1.00 0.00 H new ATOM 0 HA ARG A 13 3.683 -4.865 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.396 -3.166 3.405 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.092 -3.457 3.073 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.128 -1.368 1.664 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.467 -1.064 2.129 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.990 0.186 3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.127 -1.026 4.525 1.00 0.00 H new ATOM 0 HE ARG A 13 6.934 -1.415 3.522 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.572 -1.618 6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.666 -2.518 7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.299 -2.602 4.842 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.778 -3.076 6.463 1.00 0.00 H new ATOM 202 N CYS A 14 1.412 -3.570 1.482 1.00 0.00 N ATOM 203 CA CYS A 14 0.147 -3.130 0.973 1.00 0.00 C ATOM 204 C CYS A 14 -0.514 -2.147 1.911 1.00 0.00 C ATOM 205 O CYS A 14 -0.305 -2.193 3.123 1.00 0.00 O ATOM 206 CB CYS A 14 -0.775 -4.310 0.650 1.00 0.00 C ATOM 207 SG CYS A 14 -0.071 -5.514 -0.543 1.00 0.00 S ATOM 0 H CYS A 14 1.372 -4.072 2.369 1.00 0.00 H new ATOM 0 HA CYS A 14 0.339 -2.607 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.015 -4.832 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.712 -3.924 0.249 1.00 0.00 H new ATOM 212 N ILE A 15 -1.255 -1.228 1.348 1.00 0.00 N ATOM 213 CA ILE A 15 -1.986 -0.260 2.128 1.00 0.00 C ATOM 214 C ILE A 15 -3.476 -0.371 1.794 1.00 0.00 C ATOM 215 O ILE A 15 -3.856 -0.500 0.614 1.00 0.00 O ATOM 216 CB ILE A 15 -1.447 1.199 1.918 1.00 0.00 C ATOM 217 CG1 ILE A 15 -2.204 2.208 2.812 1.00 0.00 C ATOM 218 CG2 ILE A 15 -1.496 1.616 0.445 1.00 0.00 C ATOM 219 CD1 ILE A 15 -1.705 3.640 2.710 1.00 0.00 C ATOM 0 H ILE A 15 -1.369 -1.129 0.339 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.840 -0.480 3.186 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.400 1.205 2.220 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.261 2.186 2.548 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.127 1.883 3.850 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.115 2.632 0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.883 0.936 -0.146 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.526 1.577 0.090 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.293 4.278 3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.656 3.682 3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.808 3.989 1.682 1.00 0.00 H new ATOM 231 N CYS A 16 -4.304 -0.384 2.800 1.00 0.00 N ATOM 232 CA CYS A 16 -5.716 -0.546 2.595 1.00 0.00 C ATOM 233 C CYS A 16 -6.476 0.695 2.997 1.00 0.00 C ATOM 234 O CYS A 16 -6.141 1.362 3.984 1.00 0.00 O ATOM 235 CB CYS A 16 -6.237 -1.764 3.353 1.00 0.00 C ATOM 236 SG CYS A 16 -5.351 -3.329 2.974 1.00 0.00 S ATOM 0 H CYS A 16 -4.024 -0.284 3.776 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.879 -0.707 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.164 -1.569 4.423 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.295 -1.895 3.124 1.00 0.00 H new ATOM 241 N THR A 17 -7.467 1.011 2.215 1.00 0.00 N ATOM 242 CA THR A 17 -8.335 2.121 2.438 1.00 0.00 C ATOM 243 C THR A 17 -9.622 1.864 1.692 1.00 0.00 C ATOM 244 O THR A 17 -9.609 1.235 0.633 1.00 0.00 O ATOM 245 CB THR A 17 -7.695 3.478 2.001 1.00 0.00 C ATOM 246 OG1 THR A 17 -8.611 4.559 2.195 1.00 0.00 O ATOM 247 CG2 THR A 17 -7.208 3.458 0.553 1.00 0.00 C ATOM 0 H THR A 17 -7.698 0.481 1.375 1.00 0.00 H new ATOM 0 HA THR A 17 -8.525 2.213 3.507 1.00 0.00 H new ATOM 0 HB THR A 17 -6.822 3.628 2.636 1.00 0.00 H new ATOM 0 HG1 THR A 17 -8.190 5.399 1.917 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.773 4.425 0.302 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.455 2.679 0.433 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.049 3.255 -0.111 1.00 0.00 H new ATOM 255 N ARG A 18 -10.733 2.251 2.298 1.00 0.00 N ATOM 256 CA ARG A 18 -12.089 2.085 1.743 1.00 0.00 C ATOM 257 C ARG A 18 -12.506 0.585 1.692 1.00 0.00 C ATOM 258 O ARG A 18 -13.599 0.228 1.258 1.00 0.00 O ATOM 259 CB ARG A 18 -12.187 2.746 0.345 1.00 0.00 C ATOM 260 CG ARG A 18 -13.570 2.742 -0.248 1.00 0.00 C ATOM 261 CD ARG A 18 -13.549 3.136 -1.713 1.00 0.00 C ATOM 262 NE ARG A 18 -14.901 3.170 -2.288 1.00 0.00 N ATOM 263 CZ ARG A 18 -15.223 3.635 -3.501 1.00 0.00 C ATOM 264 NH1 ARG A 18 -14.280 4.032 -4.343 1.00 0.00 N ATOM 265 NH2 ARG A 18 -16.499 3.691 -3.870 1.00 0.00 N ATOM 0 H ARG A 18 -10.729 2.702 3.213 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.790 2.590 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -11.839 3.776 0.418 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -11.511 2.229 -0.336 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -14.009 1.750 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -14.206 3.432 0.306 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -13.084 4.116 -1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.934 2.429 -2.271 1.00 0.00 H new ATOM 0 HE ARG A 18 -15.661 2.807 -1.712 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -13.299 3.985 -4.069 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -14.535 4.385 -5.265 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -17.229 3.380 -3.229 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -16.748 4.045 -4.794 1.00 0.00 H new TER 279 ARG A 18