USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 142 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= -0.0754 (180deg=-0.0754) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.256 -0.354 0.925 1.00 0.00 N ATOM 2 CA GLY A 1 -13.376 -1.798 0.771 1.00 0.00 C ATOM 3 C GLY A 1 -12.296 -2.381 -0.107 1.00 0.00 C ATOM 4 O GLY A 1 -11.955 -3.568 0.001 1.00 0.00 O ATOM 0 H2 GLY A 1 -14.022 -0.005 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.334 -2.269 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.351 -2.034 0.346 1.00 0.00 H new ATOM 8 N ILE A 2 -11.755 -1.560 -0.959 1.00 0.00 N ATOM 9 CA ILE A 2 -10.747 -1.974 -1.887 1.00 0.00 C ATOM 10 C ILE A 2 -9.427 -1.458 -1.367 1.00 0.00 C ATOM 11 O ILE A 2 -9.382 -0.372 -0.782 1.00 0.00 O ATOM 12 CB ILE A 2 -10.990 -1.348 -3.294 1.00 0.00 C ATOM 13 CG1 ILE A 2 -12.467 -1.477 -3.707 1.00 0.00 C ATOM 14 CG2 ILE A 2 -10.094 -2.026 -4.336 1.00 0.00 C ATOM 15 CD1 ILE A 2 -12.811 -0.781 -5.012 1.00 0.00 C ATOM 0 H ILE A 2 -12.005 -0.574 -1.029 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.762 -3.060 -1.982 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.740 -0.288 -3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.717 -2.534 -3.795 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -13.092 -1.067 -2.914 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -10.273 -1.580 -5.315 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.048 -1.890 -4.061 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.323 -3.091 -4.375 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.870 -0.920 -5.230 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.595 0.284 -4.924 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.215 -1.206 -5.819 1.00 0.00 H new ATOM 27 N CYS A 3 -8.402 -2.229 -1.503 1.00 0.00 N ATOM 28 CA CYS A 3 -7.074 -1.799 -1.132 1.00 0.00 C ATOM 29 C CYS A 3 -6.246 -1.585 -2.361 1.00 0.00 C ATOM 30 O CYS A 3 -6.497 -2.179 -3.419 1.00 0.00 O ATOM 31 CB CYS A 3 -6.325 -2.788 -0.221 1.00 0.00 C ATOM 32 SG CYS A 3 -6.783 -2.872 1.567 1.00 0.00 S ATOM 0 H CYS A 3 -8.449 -3.178 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.213 -0.876 -0.569 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.452 -3.786 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.263 -2.551 -0.279 1.00 0.00 H new ATOM 37 N ARG A 4 -5.281 -0.747 -2.226 1.00 0.00 N ATOM 38 CA ARG A 4 -4.330 -0.463 -3.260 1.00 0.00 C ATOM 39 C ARG A 4 -2.964 -0.730 -2.685 1.00 0.00 C ATOM 40 O ARG A 4 -2.590 -0.134 -1.666 1.00 0.00 O ATOM 41 CB ARG A 4 -4.438 0.995 -3.708 1.00 0.00 C ATOM 42 CG ARG A 4 -3.621 1.333 -4.948 1.00 0.00 C ATOM 43 CD ARG A 4 -3.742 2.809 -5.312 1.00 0.00 C ATOM 44 NE ARG A 4 -5.144 3.235 -5.456 1.00 0.00 N ATOM 45 CZ ARG A 4 -5.636 4.023 -6.418 1.00 0.00 C ATOM 46 NH1 ARG A 4 -4.866 4.415 -7.425 1.00 0.00 N ATOM 47 NH2 ARG A 4 -6.907 4.387 -6.386 1.00 0.00 N ATOM 0 H ARG A 4 -5.120 -0.219 -1.368 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.517 -1.087 -4.134 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.485 1.226 -3.903 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.117 1.639 -2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.574 1.085 -4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.959 0.722 -5.785 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.258 3.412 -4.543 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.210 2.996 -6.245 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.803 2.897 -4.755 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.892 4.115 -7.469 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.248 5.016 -8.155 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.510 4.067 -5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.284 4.988 -7.119 1.00 0.00 H new ATOM 61 N CYS A 5 -2.252 -1.633 -3.274 1.00 0.00 N ATOM 62 CA CYS A 5 -0.967 -2.000 -2.798 1.00 0.00 C ATOM 63 C CYS A 5 0.109 -1.221 -3.530 1.00 0.00 C ATOM 64 O CYS A 5 0.449 -1.514 -4.677 1.00 0.00 O ATOM 65 CB CYS A 5 -0.796 -3.495 -2.934 1.00 0.00 C ATOM 66 SG CYS A 5 -2.077 -4.458 -2.039 1.00 0.00 S ATOM 0 H CYS A 5 -2.552 -2.140 -4.107 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.870 -1.747 -1.742 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.823 -3.762 -3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 5 0.188 -3.777 -2.559 1.00 0.00 H new ATOM 71 N ILE A 6 0.584 -0.194 -2.881 1.00 0.00 N ATOM 72 CA ILE A 6 1.570 0.683 -3.414 1.00 0.00 C ATOM 73 C ILE A 6 2.919 0.359 -2.813 1.00 0.00 C ATOM 74 O ILE A 6 2.993 -0.175 -1.706 1.00 0.00 O ATOM 75 CB ILE A 6 1.208 2.168 -3.158 1.00 0.00 C ATOM 76 CG1 ILE A 6 0.965 2.421 -1.654 1.00 0.00 C ATOM 77 CG2 ILE A 6 -0.005 2.573 -3.991 1.00 0.00 C ATOM 78 CD1 ILE A 6 0.609 3.850 -1.305 1.00 0.00 C ATOM 0 H ILE A 6 0.282 0.057 -1.940 1.00 0.00 H new ATOM 0 HA ILE A 6 1.609 0.536 -4.493 1.00 0.00 H new ATOM 0 HB ILE A 6 2.050 2.788 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.162 1.767 -1.314 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.861 2.139 -1.102 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.245 3.619 -3.799 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.220 2.441 -5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.857 1.949 -3.720 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.456 3.935 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.420 4.512 -1.609 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.306 4.134 -1.825 1.00 0.00 H new ATOM 90 N CYS A 7 3.961 0.647 -3.532 1.00 0.00 N ATOM 91 CA CYS A 7 5.299 0.360 -3.091 1.00 0.00 C ATOM 92 C CYS A 7 6.179 1.587 -3.193 1.00 0.00 C ATOM 93 O CYS A 7 5.997 2.431 -4.082 1.00 0.00 O ATOM 94 CB CYS A 7 5.899 -0.773 -3.925 1.00 0.00 C ATOM 95 SG CYS A 7 4.944 -2.331 -3.902 1.00 0.00 S ATOM 0 H CYS A 7 3.910 1.091 -4.449 1.00 0.00 H new ATOM 0 HA CYS A 7 5.250 0.054 -2.046 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.992 -0.435 -4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.907 -0.976 -3.564 1.00 0.00 H new ATOM 100 N GLY A 8 7.109 1.694 -2.278 1.00 0.00 N ATOM 101 CA GLY A 8 8.054 2.772 -2.295 1.00 0.00 C ATOM 102 C GLY A 8 9.330 2.337 -2.945 1.00 0.00 C ATOM 103 O GLY A 8 9.385 2.154 -4.159 1.00 0.00 O ATOM 0 H GLY A 8 7.229 1.038 -1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.636 3.622 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.253 3.106 -1.277 1.00 0.00 H new ATOM 107 N ARG A 9 10.344 2.166 -2.148 1.00 0.00 N ATOM 108 CA ARG A 9 11.616 1.660 -2.616 1.00 0.00 C ATOM 109 C ARG A 9 11.540 0.141 -2.742 1.00 0.00 C ATOM 110 O ARG A 9 11.710 -0.418 -3.827 1.00 0.00 O ATOM 111 CB ARG A 9 12.745 2.050 -1.654 1.00 0.00 C ATOM 112 CG ARG A 9 13.045 3.536 -1.579 1.00 0.00 C ATOM 113 CD ARG A 9 14.060 3.841 -0.487 1.00 0.00 C ATOM 114 NE ARG A 9 13.526 3.575 0.869 1.00 0.00 N ATOM 115 CZ ARG A 9 14.262 3.496 2.003 1.00 0.00 C ATOM 116 NH1 ARG A 9 15.585 3.599 1.959 1.00 0.00 N ATOM 117 NH2 ARG A 9 13.657 3.310 3.176 1.00 0.00 N ATOM 0 H ARG A 9 10.319 2.372 -1.149 1.00 0.00 H new ATOM 0 HA ARG A 9 11.832 2.099 -3.590 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.488 1.697 -0.655 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.653 1.527 -1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.427 3.881 -2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 9 12.124 4.086 -1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 9 14.954 3.239 -0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 9 14.363 4.886 -0.557 1.00 0.00 H new ATOM 0 HE ARG A 9 12.519 3.440 0.956 1.00 0.00 H new ATOM 0 HH11 ARG A 9 16.056 3.739 1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 9 16.130 3.538 2.819 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.641 3.227 3.219 1.00 0.00 H new ATOM 0 HH22 ARG A 9 14.210 3.250 4.031 1.00 0.00 H new ATOM 131 N ARG A 10 11.272 -0.521 -1.627 1.00 0.00 N ATOM 132 CA ARG A 10 11.163 -1.974 -1.615 1.00 0.00 C ATOM 133 C ARG A 10 10.089 -2.467 -0.630 1.00 0.00 C ATOM 134 O ARG A 10 9.861 -3.680 -0.499 1.00 0.00 O ATOM 135 CB ARG A 10 12.522 -2.621 -1.310 1.00 0.00 C ATOM 136 CG ARG A 10 13.097 -2.267 0.052 1.00 0.00 C ATOM 137 CD ARG A 10 14.464 -2.893 0.255 1.00 0.00 C ATOM 138 NE ARG A 10 15.448 -2.382 -0.704 1.00 0.00 N ATOM 139 CZ ARG A 10 16.666 -2.895 -0.910 1.00 0.00 C ATOM 140 NH1 ARG A 10 17.045 -4.012 -0.287 1.00 0.00 N ATOM 141 NH2 ARG A 10 17.497 -2.301 -1.760 1.00 0.00 N ATOM 0 H ARG A 10 11.126 -0.078 -0.720 1.00 0.00 H new ATOM 0 HA ARG A 10 10.849 -2.281 -2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 10 12.418 -3.704 -1.376 1.00 0.00 H new ATOM 0 HB3 ARG A 10 13.234 -2.322 -2.080 1.00 0.00 H new ATOM 0 HG2 ARG A 10 13.174 -1.184 0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 10 12.419 -2.608 0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.808 -2.692 1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 10 14.386 -3.975 0.153 1.00 0.00 H new ATOM 0 HE ARG A 10 15.182 -1.569 -1.260 1.00 0.00 H new ATOM 0 HH11 ARG A 10 16.404 -4.482 0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 10 17.976 -4.396 -0.450 1.00 0.00 H new ATOM 0 HH21 ARG A 10 17.205 -1.457 -2.253 1.00 0.00 H new ATOM 0 HH22 ARG A 10 18.427 -2.689 -1.920 1.00 0.00 H new ATOM 155 N ILE A 11 9.442 -1.543 0.051 1.00 0.00 N ATOM 156 CA ILE A 11 8.385 -1.883 0.994 1.00 0.00 C ATOM 157 C ILE A 11 7.076 -1.490 0.353 1.00 0.00 C ATOM 158 O ILE A 11 7.006 -0.459 -0.348 1.00 0.00 O ATOM 159 CB ILE A 11 8.514 -1.099 2.334 1.00 0.00 C ATOM 160 CG1 ILE A 11 9.920 -1.220 2.918 1.00 0.00 C ATOM 161 CG2 ILE A 11 7.481 -1.596 3.356 1.00 0.00 C ATOM 162 CD1 ILE A 11 10.153 -0.351 4.141 1.00 0.00 C ATOM 0 H ILE A 11 9.628 -0.543 -0.029 1.00 0.00 H new ATOM 0 HA ILE A 11 8.448 -2.947 1.220 1.00 0.00 H new ATOM 0 HB ILE A 11 8.322 -0.048 2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.105 -2.261 3.183 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.646 -0.953 2.150 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.589 -1.035 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.477 -1.450 2.958 1.00 0.00 H new ATOM 0 HG23 ILE A 11 7.644 -2.656 3.552 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.173 -0.491 4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.002 0.696 3.878 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.452 -0.633 4.926 1.00 0.00 H new ATOM 174 N CYS A 12 6.068 -2.247 0.600 1.00 0.00 N ATOM 175 CA CYS A 12 4.782 -2.006 0.022 1.00 0.00 C ATOM 176 C CYS A 12 3.735 -1.929 1.107 1.00 0.00 C ATOM 177 O CYS A 12 3.972 -2.357 2.248 1.00 0.00 O ATOM 178 CB CYS A 12 4.428 -3.091 -0.986 1.00 0.00 C ATOM 179 SG CYS A 12 5.682 -3.348 -2.303 1.00 0.00 S ATOM 0 H CYS A 12 6.106 -3.061 1.214 1.00 0.00 H new ATOM 0 HA CYS A 12 4.813 -1.053 -0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.282 -4.030 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.476 -2.838 -1.453 1.00 0.00 H new ATOM 184 N ARG A 13 2.610 -1.370 0.770 1.00 0.00 N ATOM 185 CA ARG A 13 1.514 -1.208 1.685 1.00 0.00 C ATOM 186 C ARG A 13 0.201 -1.195 0.942 1.00 0.00 C ATOM 187 O ARG A 13 0.060 -0.532 -0.093 1.00 0.00 O ATOM 188 CB ARG A 13 1.677 0.062 2.537 1.00 0.00 C ATOM 189 CG ARG A 13 1.876 1.359 1.766 1.00 0.00 C ATOM 190 CD ARG A 13 2.083 2.519 2.724 1.00 0.00 C ATOM 191 NE ARG A 13 3.228 2.278 3.617 1.00 0.00 N ATOM 192 CZ ARG A 13 3.306 2.670 4.905 1.00 0.00 C ATOM 193 NH1 ARG A 13 2.335 3.394 5.447 1.00 0.00 N ATOM 194 NH2 ARG A 13 4.369 2.343 5.634 1.00 0.00 N ATOM 0 H ARG A 13 2.423 -1.007 -0.165 1.00 0.00 H new ATOM 0 HA ARG A 13 1.516 -2.060 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.794 0.169 3.168 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.529 -0.077 3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.737 1.268 1.104 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.008 1.551 1.135 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.247 3.436 2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.181 2.668 3.318 1.00 0.00 H new ATOM 0 HE ARG A 13 4.026 1.774 3.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.523 3.658 4.889 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.401 3.687 6.422 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.124 1.797 5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.430 2.639 6.608 1.00 0.00 H new ATOM 208 N CYS A 14 -0.725 -1.955 1.431 1.00 0.00 N ATOM 209 CA CYS A 14 -2.026 -2.023 0.875 1.00 0.00 C ATOM 210 C CYS A 14 -2.965 -1.172 1.704 1.00 0.00 C ATOM 211 O CYS A 14 -3.249 -1.493 2.864 1.00 0.00 O ATOM 212 CB CYS A 14 -2.479 -3.473 0.837 1.00 0.00 C ATOM 213 SG CYS A 14 -1.382 -4.579 -0.128 1.00 0.00 S ATOM 0 H CYS A 14 -0.589 -2.555 2.244 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.026 -1.639 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.546 -3.848 1.858 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.483 -3.517 0.415 1.00 0.00 H new ATOM 218 N ILE A 15 -3.387 -0.063 1.140 1.00 0.00 N ATOM 219 CA ILE A 15 -4.289 0.848 1.817 1.00 0.00 C ATOM 220 C ILE A 15 -5.715 0.697 1.283 1.00 0.00 C ATOM 221 O ILE A 15 -5.933 0.721 0.075 1.00 0.00 O ATOM 222 CB ILE A 15 -3.814 2.341 1.698 1.00 0.00 C ATOM 223 CG1 ILE A 15 -4.845 3.296 2.346 1.00 0.00 C ATOM 224 CG2 ILE A 15 -3.519 2.732 0.242 1.00 0.00 C ATOM 225 CD1 ILE A 15 -4.469 4.762 2.290 1.00 0.00 C ATOM 0 H ILE A 15 -3.117 0.234 0.202 1.00 0.00 H new ATOM 0 HA ILE A 15 -4.280 0.583 2.874 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.876 2.436 2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -5.806 3.162 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.981 3.009 3.389 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.194 3.772 0.203 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.732 2.090 -0.155 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -4.422 2.612 -0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.248 5.356 2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.525 4.916 2.812 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.363 5.071 1.250 1.00 0.00 H new ATOM 237 N CYS A 16 -6.650 0.482 2.171 1.00 0.00 N ATOM 238 CA CYS A 16 -8.054 0.396 1.824 1.00 0.00 C ATOM 239 C CYS A 16 -8.768 1.689 2.100 1.00 0.00 C ATOM 240 O CYS A 16 -8.574 2.310 3.153 1.00 0.00 O ATOM 241 CB CYS A 16 -8.768 -0.753 2.551 1.00 0.00 C ATOM 242 SG CYS A 16 -8.731 -2.374 1.699 1.00 0.00 S ATOM 0 H CYS A 16 -6.462 0.360 3.166 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.089 0.191 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.318 -0.871 3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.809 -0.469 2.708 1.00 0.00 H new ATOM 247 N GLY A 17 -9.575 2.103 1.156 1.00 0.00 N ATOM 248 CA GLY A 17 -10.359 3.281 1.330 1.00 0.00 C ATOM 249 C GLY A 17 -11.809 2.929 1.480 1.00 0.00 C ATOM 250 O GLY A 17 -12.415 3.166 2.523 1.00 0.00 O ATOM 0 H GLY A 17 -9.701 1.634 0.259 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.018 3.825 2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -10.226 3.943 0.475 1.00 0.00 H new ATOM 254 N ARG A 18 -12.359 2.323 0.456 1.00 0.00 N ATOM 255 CA ARG A 18 -13.763 1.956 0.434 1.00 0.00 C ATOM 256 C ARG A 18 -13.929 0.466 0.149 1.00 0.00 C ATOM 257 O ARG A 18 -14.635 0.070 -0.789 1.00 0.00 O ATOM 258 CB ARG A 18 -14.507 2.772 -0.628 1.00 0.00 C ATOM 259 CG ARG A 18 -14.555 4.273 -0.375 1.00 0.00 C ATOM 260 CD ARG A 18 -15.283 4.979 -1.502 1.00 0.00 C ATOM 261 NE ARG A 18 -14.603 4.778 -2.787 1.00 0.00 N ATOM 262 CZ ARG A 18 -15.203 4.529 -3.952 1.00 0.00 C ATOM 263 NH1 ARG A 18 -16.526 4.514 -4.039 1.00 0.00 N ATOM 264 NH2 ARG A 18 -14.476 4.320 -5.037 1.00 0.00 N ATOM 0 H ARG A 18 -11.849 2.068 -0.390 1.00 0.00 H new ATOM 0 HA ARG A 18 -14.186 2.173 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.035 2.597 -1.595 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -15.529 2.399 -0.700 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -15.058 4.472 0.571 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -13.542 4.665 -0.287 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -16.305 4.606 -1.567 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -15.346 6.045 -1.285 1.00 0.00 H new ATOM 0 HE ARG A 18 -13.585 4.833 -2.789 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -17.094 4.694 -3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -16.976 4.323 -4.934 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -13.458 4.349 -4.982 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.933 4.129 -5.929 1.00 0.00 H new TER 278 ARG A 18