USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 149 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 Single : A 1 ASP N :NH3+ 135:sc= 0.0447 (180deg=-0.0273) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.511 -0.863 0.656 1.00 61.23 N ATOM 2 CA ASP A 1 2.019 -0.844 -0.711 1.00 52.42 C ATOM 3 C ASP A 1 3.539 -0.973 -0.728 1.00 52.31 C ATOM 4 O ASP A 1 4.218 -0.727 0.269 1.00 63.23 O ATOM 5 CB ASP A 1 1.596 0.446 -1.416 1.00 42.05 C ATOM 6 CG ASP A 1 0.418 0.238 -2.347 1.00 34.50 C ATOM 7 OD1 ASP A 1 0.369 -0.816 -3.017 1.00 10.34 O ATOM 8 OD2 ASP A 1 -0.457 1.127 -2.405 1.00 4.20 O ATOM 0 H1 ASP A 1 0.802 -0.111 0.773 1.00 61.23 H new ATOM 0 H2 ASP A 1 1.073 -1.786 0.851 1.00 61.23 H new ATOM 0 H3 ASP A 1 2.296 -0.705 1.320 1.00 61.23 H new ATOM 0 HA ASP A 1 1.595 -1.696 -1.242 1.00 52.42 H new ATOM 0 HB2 ASP A 1 1.337 1.196 -0.669 1.00 42.05 H new ATOM 0 HB3 ASP A 1 2.439 0.839 -1.984 1.00 42.05 H new ATOM 13 N PRO A 2 4.086 -1.368 -1.887 1.00 24.52 N ATOM 14 CA PRO A 2 5.532 -1.540 -2.061 1.00 52.14 C ATOM 15 C PRO A 2 6.279 -0.211 -2.049 1.00 52.43 C ATOM 16 O PRO A 2 7.420 -0.133 -1.593 1.00 72.24 O ATOM 17 CB PRO A 2 5.647 -2.205 -3.435 1.00 74.32 C ATOM 18 CG PRO A 2 4.413 -1.793 -4.160 1.00 54.54 C ATOM 19 CD PRO A 2 3.337 -1.679 -3.116 1.00 11.52 C ATOM 0 HA PRO A 2 5.974 -2.122 -1.252 1.00 52.14 H new ATOM 0 HB2 PRO A 2 6.543 -1.876 -3.960 1.00 74.32 H new ATOM 0 HB3 PRO A 2 5.710 -3.290 -3.346 1.00 74.32 H new ATOM 0 HG2 PRO A 2 4.561 -0.843 -4.673 1.00 54.54 H new ATOM 0 HG3 PRO A 2 4.143 -2.527 -4.920 1.00 54.54 H new ATOM 0 HD2 PRO A 2 2.622 -0.894 -3.360 1.00 11.52 H new ATOM 0 HD3 PRO A 2 2.772 -2.606 -3.019 1.00 11.52 H new ATOM 27 N ARG A 3 5.628 0.833 -2.553 1.00 1.24 N ATOM 28 CA ARG A 3 6.232 2.159 -2.600 1.00 52.40 C ATOM 29 C ARG A 3 5.920 2.944 -1.329 1.00 44.30 C ATOM 30 O ARG A 3 6.404 4.062 -1.144 1.00 31.53 O ATOM 31 CB ARG A 3 5.729 2.928 -3.823 1.00 41.52 C ATOM 32 CG ARG A 3 6.041 2.244 -5.144 1.00 30.43 C ATOM 33 CD ARG A 3 7.064 3.028 -5.950 1.00 63.10 C ATOM 34 NE ARG A 3 8.221 3.409 -5.144 1.00 13.23 N ATOM 35 CZ ARG A 3 9.186 4.212 -5.577 1.00 64.32 C ATOM 36 NH1 ARG A 3 9.134 4.715 -6.803 1.00 4.24 N ATOM 37 NH2 ARG A 3 10.207 4.513 -4.784 1.00 32.50 N ATOM 0 H ARG A 3 4.683 0.786 -2.934 1.00 1.24 H new ATOM 0 HA ARG A 3 7.312 2.036 -2.675 1.00 52.40 H new ATOM 0 HB2 ARG A 3 4.651 3.062 -3.739 1.00 41.52 H new ATOM 0 HB3 ARG A 3 6.175 3.923 -3.825 1.00 41.52 H new ATOM 0 HG2 ARG A 3 6.419 1.239 -4.954 1.00 30.43 H new ATOM 0 HG3 ARG A 3 5.125 2.136 -5.724 1.00 30.43 H new ATOM 0 HD2 ARG A 3 7.395 2.428 -6.798 1.00 63.10 H new ATOM 0 HD3 ARG A 3 6.595 3.924 -6.357 1.00 63.10 H new ATOM 0 HE ARG A 3 8.292 3.038 -4.197 1.00 13.23 H new ATOM 0 HH11 ARG A 3 8.352 4.485 -7.416 1.00 4.24 H new ATOM 0 HH12 ARG A 3 9.876 5.332 -7.133 1.00 4.24 H new ATOM 0 HH21 ARG A 3 10.251 4.127 -3.841 1.00 32.50 H new ATOM 0 HH22 ARG A 3 10.948 5.130 -5.118 1.00 32.50 H new ATOM 51 N ILE A 4 5.110 2.352 -0.458 1.00 3.41 N ATOM 52 CA ILE A 4 4.735 2.996 0.795 1.00 62.10 C ATOM 53 C ILE A 4 5.565 2.462 1.957 1.00 24.13 C ATOM 54 O ILE A 4 5.761 3.148 2.960 1.00 21.42 O ATOM 55 CB ILE A 4 3.241 2.790 1.108 1.00 5.15 C ATOM 56 CG1 ILE A 4 2.376 3.461 0.040 1.00 45.24 C ATOM 57 CG2 ILE A 4 2.909 3.339 2.488 1.00 43.10 C ATOM 58 CD1 ILE A 4 2.545 4.963 -0.019 1.00 45.30 C ATOM 0 H ILE A 4 4.701 1.428 -0.597 1.00 3.41 H new ATOM 0 HA ILE A 4 4.929 4.062 0.673 1.00 62.10 H new ATOM 0 HB ILE A 4 3.028 1.721 1.102 1.00 5.15 H new ATOM 0 HG12 ILE A 4 2.622 3.037 -0.934 1.00 45.24 H new ATOM 0 HG13 ILE A 4 1.329 3.229 0.234 1.00 45.24 H new ATOM 0 HG21 ILE A 4 1.850 3.186 2.695 1.00 43.10 H new ATOM 0 HG22 ILE A 4 3.504 2.820 3.239 1.00 43.10 H new ATOM 0 HG23 ILE A 4 3.135 4.405 2.520 1.00 43.10 H new ATOM 0 HD11 ILE A 4 1.902 5.371 -0.798 1.00 45.30 H new ATOM 0 HD12 ILE A 4 2.271 5.398 0.942 1.00 45.30 H new ATOM 0 HD13 ILE A 4 3.584 5.204 -0.243 1.00 45.30 H new ATOM 70 N ALA A 5 6.053 1.234 1.814 1.00 33.31 N ATOM 71 CA ALA A 5 6.865 0.609 2.850 1.00 23.32 C ATOM 72 C ALA A 5 8.323 1.043 2.741 1.00 11.55 C ATOM 73 O ALA A 5 9.032 1.125 3.744 1.00 44.24 O ATOM 74 CB ALA A 5 6.757 -0.906 2.764 1.00 73.41 C ATOM 0 H ALA A 5 5.900 0.652 0.990 1.00 33.31 H new ATOM 0 HA ALA A 5 6.487 0.935 3.819 1.00 23.32 H new ATOM 0 HB1 ALA A 5 7.369 -1.359 3.544 1.00 73.41 H new ATOM 0 HB2 ALA A 5 5.717 -1.205 2.899 1.00 73.41 H new ATOM 0 HB3 ALA A 5 7.107 -1.241 1.788 1.00 73.41 H new ATOM 80 N ALA A 6 8.763 1.321 1.519 1.00 63.44 N ATOM 81 CA ALA A 6 10.136 1.748 1.280 1.00 41.23 C ATOM 82 C ALA A 6 10.467 3.005 2.078 1.00 75.20 C ATOM 83 O ALA A 6 11.630 3.272 2.379 1.00 50.42 O ATOM 84 CB ALA A 6 10.363 1.989 -0.205 1.00 50.24 C ATOM 0 H ALA A 6 8.188 1.258 0.679 1.00 63.44 H new ATOM 0 HA ALA A 6 10.801 0.951 1.614 1.00 41.23 H new ATOM 0 HB1 ALA A 6 11.393 2.307 -0.369 1.00 50.24 H new ATOM 0 HB2 ALA A 6 10.176 1.067 -0.756 1.00 50.24 H new ATOM 0 HB3 ALA A 6 9.683 2.765 -0.556 1.00 50.24 H new ATOM 90 N ARG A 7 9.436 3.773 2.417 1.00 22.44 N ATOM 91 CA ARG A 7 9.618 5.002 3.179 1.00 1.22 C ATOM 92 C ARG A 7 9.411 4.754 4.670 1.00 32.44 C ATOM 93 O ARG A 7 9.933 5.485 5.511 1.00 62.24 O ATOM 94 CB ARG A 7 8.647 6.078 2.691 1.00 54.32 C ATOM 95 CG ARG A 7 9.331 7.364 2.255 1.00 74.21 C ATOM 96 CD ARG A 7 8.554 8.590 2.709 1.00 31.31 C ATOM 97 NE ARG A 7 8.423 9.581 1.644 1.00 25.51 N ATOM 98 CZ ARG A 7 7.998 10.823 1.844 1.00 35.32 C ATOM 99 NH1 ARG A 7 7.663 11.224 3.063 1.00 41.23 N ATOM 100 NH2 ARG A 7 7.906 11.666 0.824 1.00 11.41 N ATOM 0 H ARG A 7 8.467 3.565 2.176 1.00 22.44 H new ATOM 0 HA ARG A 7 10.640 5.347 3.024 1.00 1.22 H new ATOM 0 HB2 ARG A 7 8.070 5.682 1.855 1.00 54.32 H new ATOM 0 HB3 ARG A 7 7.939 6.305 3.488 1.00 54.32 H new ATOM 0 HG2 ARG A 7 10.340 7.398 2.666 1.00 74.21 H new ATOM 0 HG3 ARG A 7 9.429 7.375 1.169 1.00 74.21 H new ATOM 0 HD2 ARG A 7 7.563 8.287 3.046 1.00 31.31 H new ATOM 0 HD3 ARG A 7 9.057 9.041 3.564 1.00 31.31 H new ATOM 0 HE ARG A 7 8.672 9.304 0.694 1.00 25.51 H new ATOM 0 HH11 ARG A 7 7.732 10.578 3.849 1.00 41.23 H new ATOM 0 HH12 ARG A 7 7.337 12.179 3.214 1.00 41.23 H new ATOM 0 HH21 ARG A 7 8.162 11.360 -0.115 1.00 11.41 H new ATOM 0 HH22 ARG A 7 7.579 12.620 0.979 1.00 11.41 H new ATOM 114 N GLY A 8 8.644 3.716 4.991 1.00 15.13 N ATOM 115 CA GLY A 8 8.380 3.390 6.381 1.00 61.14 C ATOM 116 C GLY A 8 9.611 2.874 7.099 1.00 44.14 C ATOM 117 O GLY A 8 9.760 3.066 8.306 1.00 43.15 O ATOM 0 H GLY A 8 8.201 3.095 4.314 1.00 15.13 H new ATOM 0 HA2 GLY A 8 8.008 4.277 6.895 1.00 61.14 H new ATOM 0 HA3 GLY A 8 7.592 2.639 6.431 1.00 61.14 H new ATOM 121 N ARG A 9 10.495 2.216 6.356 1.00 44.11 N ATOM 122 CA ARG A 9 11.719 1.668 6.930 1.00 55.41 C ATOM 123 C ARG A 9 12.780 2.754 7.084 1.00 61.50 C ATOM 124 O ARG A 9 13.610 2.700 7.991 1.00 31.51 O ATOM 125 CB ARG A 9 12.256 0.535 6.054 1.00 54.35 C ATOM 126 CG ARG A 9 13.399 -0.238 6.690 1.00 12.34 C ATOM 127 CD ARG A 9 13.348 -1.712 6.321 1.00 21.13 C ATOM 128 NE ARG A 9 12.347 -2.437 7.099 1.00 2.04 N ATOM 129 CZ ARG A 9 12.477 -2.707 8.393 1.00 33.45 C ATOM 130 NH1 ARG A 9 13.559 -2.315 9.051 1.00 12.42 N ATOM 131 NH2 ARG A 9 11.522 -3.372 9.032 1.00 2.35 N ATOM 0 H ARG A 9 10.387 2.049 5.356 1.00 44.11 H new ATOM 0 HA ARG A 9 11.482 1.272 7.918 1.00 55.41 H new ATOM 0 HB2 ARG A 9 11.443 -0.155 5.829 1.00 54.35 H new ATOM 0 HB3 ARG A 9 12.594 0.950 5.104 1.00 54.35 H new ATOM 0 HG2 ARG A 9 14.350 0.186 6.368 1.00 12.34 H new ATOM 0 HG3 ARG A 9 13.353 -0.131 7.774 1.00 12.34 H new ATOM 0 HD2 ARG A 9 13.124 -1.812 5.259 1.00 21.13 H new ATOM 0 HD3 ARG A 9 14.328 -2.160 6.484 1.00 21.13 H new ATOM 0 HE ARG A 9 11.502 -2.753 6.623 1.00 2.04 H new ATOM 0 HH11 ARG A 9 14.295 -1.804 8.564 1.00 12.42 H new ATOM 0 HH12 ARG A 9 13.655 -2.524 10.045 1.00 12.42 H new ATOM 0 HH21 ARG A 9 10.688 -3.676 8.529 1.00 2.35 H new ATOM 0 HH22 ARG A 9 11.622 -3.579 10.026 1.00 2.35 H new ATOM 145 N ALA A 10 12.747 3.737 6.191 1.00 2.41 N ATOM 146 CA ALA A 10 13.705 4.835 6.229 1.00 50.53 C ATOM 147 C ALA A 10 13.755 5.473 7.613 1.00 1.11 C ATOM 148 O ALA A 10 14.826 5.828 8.105 1.00 64.10 O ATOM 149 CB ALA A 10 13.354 5.878 5.178 1.00 40.13 C ATOM 0 H ALA A 10 12.068 3.796 5.433 1.00 2.41 H new ATOM 0 HA ALA A 10 14.693 4.430 6.008 1.00 50.53 H new ATOM 0 HB1 ALA A 10 14.078 6.692 5.218 1.00 40.13 H new ATOM 0 HB2 ALA A 10 13.377 5.420 4.189 1.00 40.13 H new ATOM 0 HB3 ALA A 10 12.356 6.270 5.373 1.00 40.13 H new ATOM 155 N ARG A 11 12.590 5.616 8.236 1.00 11.20 N ATOM 156 CA ARG A 11 12.501 6.213 9.563 1.00 3.12 C ATOM 157 C ARG A 11 13.466 5.534 10.530 1.00 22.54 C ATOM 158 O ARG A 11 14.472 6.118 10.934 1.00 2.53 O ATOM 159 CB ARG A 11 11.071 6.112 10.097 1.00 23.40 C ATOM 160 CG ARG A 11 10.821 6.959 11.334 1.00 43.13 C ATOM 161 CD ARG A 11 9.390 6.816 11.827 1.00 21.33 C ATOM 162 NE ARG A 11 8.771 8.111 12.094 1.00 54.12 N ATOM 163 CZ ARG A 11 9.119 8.898 13.105 1.00 2.25 C ATOM 164 NH1 ARG A 11 10.078 8.524 13.941 1.00 32.43 N ATOM 165 NH2 ARG A 11 8.509 10.063 13.282 1.00 32.03 N ATOM 0 H ARG A 11 11.694 5.326 7.843 1.00 11.20 H new ATOM 0 HA ARG A 11 12.776 7.264 9.480 1.00 3.12 H new ATOM 0 HB2 ARG A 11 10.377 6.416 9.313 1.00 23.40 H new ATOM 0 HB3 ARG A 11 10.852 5.070 10.330 1.00 23.40 H new ATOM 0 HG2 ARG A 11 11.511 6.663 12.124 1.00 43.13 H new ATOM 0 HG3 ARG A 11 11.026 8.005 11.107 1.00 43.13 H new ATOM 0 HD2 ARG A 11 8.802 6.280 11.082 1.00 21.33 H new ATOM 0 HD3 ARG A 11 9.378 6.214 12.736 1.00 21.33 H new ATOM 0 HE ARG A 11 8.030 8.429 11.469 1.00 54.12 H new ATOM 0 HH11 ARG A 11 10.550 7.630 13.808 1.00 32.43 H new ATOM 0 HH12 ARG A 11 10.343 9.131 14.717 1.00 32.43 H new ATOM 0 HH21 ARG A 11 7.771 10.355 12.641 1.00 32.03 H new ATOM 0 HH22 ARG A 11 8.778 10.666 14.059 1.00 32.03 H new ATOM 179 N LEU A 12 13.153 4.296 10.899 1.00 51.24 N ATOM 180 CA LEU A 12 13.992 3.536 11.819 1.00 15.31 C ATOM 181 C LEU A 12 15.434 3.484 11.325 1.00 13.22 C ATOM 182 O LEU A 12 16.372 3.441 12.121 1.00 12.23 O ATOM 183 CB LEU A 12 13.445 2.117 11.984 1.00 24.03 C ATOM 184 CG LEU A 12 12.028 2.004 12.548 1.00 44.42 C ATOM 185 CD1 LEU A 12 11.462 0.616 12.294 1.00 12.11 C ATOM 186 CD2 LEU A 12 12.019 2.322 14.036 1.00 45.30 C ATOM 0 H LEU A 12 12.324 3.798 10.575 1.00 51.24 H new ATOM 0 HA LEU A 12 13.977 4.039 12.786 1.00 15.31 H new ATOM 0 HB2 LEU A 12 13.467 1.625 11.011 1.00 24.03 H new ATOM 0 HB3 LEU A 12 14.119 1.563 12.637 1.00 24.03 H new ATOM 0 HG LEU A 12 11.396 2.731 12.038 1.00 44.42 H new ATOM 0 HD11 LEU A 12 10.453 0.554 12.702 1.00 12.11 H new ATOM 0 HD12 LEU A 12 11.432 0.426 11.221 1.00 12.11 H new ATOM 0 HD13 LEU A 12 12.095 -0.129 12.776 1.00 12.11 H new ATOM 0 HD21 LEU A 12 11.003 2.237 14.420 1.00 45.30 H new ATOM 0 HD22 LEU A 12 12.666 1.620 14.562 1.00 45.30 H new ATOM 0 HD23 LEU A 12 12.382 3.338 14.193 1.00 45.30 H new ATOM 198 N ARG A 13 15.603 3.491 10.007 1.00 72.50 N ATOM 199 CA ARG A 13 16.931 3.445 9.407 1.00 53.02 C ATOM 200 C ARG A 13 17.782 4.619 9.882 1.00 65.43 C ATOM 201 O ARG A 13 18.895 4.432 10.374 1.00 71.04 O ATOM 202 CB ARG A 13 16.825 3.462 7.881 1.00 51.42 C ATOM 203 CG ARG A 13 17.964 2.737 7.183 1.00 50.40 C ATOM 204 CD ARG A 13 19.303 3.402 7.465 1.00 74.43 C ATOM 205 NE ARG A 13 19.274 4.834 7.179 1.00 30.41 N ATOM 206 CZ ARG A 13 20.265 5.664 7.484 1.00 63.33 C ATOM 207 NH1 ARG A 13 21.358 5.206 8.080 1.00 52.42 N ATOM 208 NH2 ARG A 13 20.165 6.954 7.192 1.00 41.14 N ATOM 0 H ARG A 13 14.837 3.528 9.334 1.00 72.50 H new ATOM 0 HA ARG A 13 17.413 2.519 9.720 1.00 53.02 H new ATOM 0 HB2 ARG A 13 15.880 3.006 7.586 1.00 51.42 H new ATOM 0 HB3 ARG A 13 16.800 4.496 7.539 1.00 51.42 H new ATOM 0 HG2 ARG A 13 17.994 1.699 7.516 1.00 50.40 H new ATOM 0 HG3 ARG A 13 17.783 2.722 6.108 1.00 50.40 H new ATOM 0 HD2 ARG A 13 19.572 3.246 8.510 1.00 74.43 H new ATOM 0 HD3 ARG A 13 20.077 2.928 6.862 1.00 74.43 H new ATOM 0 HE ARG A 13 18.448 5.217 6.720 1.00 30.41 H new ATOM 0 HH11 ARG A 13 21.439 4.214 8.305 1.00 52.42 H new ATOM 0 HH12 ARG A 13 22.118 5.845 8.313 1.00 52.42 H new ATOM 0 HH21 ARG A 13 19.326 7.309 6.733 1.00 41.14 H new ATOM 0 HH22 ARG A 13 20.927 7.591 7.427 1.00 41.14 H new ATOM 222 N ALA A 14 17.252 5.828 9.730 1.00 31.31 N ATOM 223 CA ALA A 14 17.962 7.031 10.145 1.00 43.14 C ATOM 224 C ALA A 14 18.229 7.021 11.646 1.00 40.50 C ATOM 225 O ALA A 14 19.320 7.373 12.095 1.00 12.52 O ATOM 226 CB ALA A 14 17.172 8.271 9.755 1.00 53.21 C ATOM 0 H ALA A 14 16.333 6.000 9.322 1.00 31.31 H new ATOM 0 HA ALA A 14 18.924 7.051 9.632 1.00 43.14 H new ATOM 0 HB1 ALA A 14 17.714 9.162 10.071 1.00 53.21 H new ATOM 0 HB2 ALA A 14 17.038 8.292 8.673 1.00 53.21 H new ATOM 0 HB3 ALA A 14 16.196 8.249 10.241 1.00 53.21 H new ATOM 232 N VAL A 15 17.225 6.617 12.418 1.00 24.11 N ATOM 233 CA VAL A 15 17.352 6.561 13.870 1.00 50.35 C ATOM 234 C VAL A 15 18.474 5.618 14.288 1.00 63.14 C ATOM 235 O VAL A 15 19.135 5.834 15.303 1.00 70.43 O ATOM 236 CB VAL A 15 16.038 6.103 14.530 1.00 3.13 C ATOM 237 CG1 VAL A 15 16.200 6.023 16.041 1.00 55.33 C ATOM 238 CG2 VAL A 15 14.899 7.040 14.156 1.00 23.42 C ATOM 0 H VAL A 15 16.315 6.324 12.063 1.00 24.11 H new ATOM 0 HA VAL A 15 17.587 7.571 14.207 1.00 50.35 H new ATOM 0 HB VAL A 15 15.794 5.107 14.161 1.00 3.13 H new ATOM 0 HG11 VAL A 15 15.262 5.698 16.491 1.00 55.33 H new ATOM 0 HG12 VAL A 15 16.986 5.309 16.285 1.00 55.33 H new ATOM 0 HG13 VAL A 15 16.468 7.005 16.431 1.00 55.33 H new ATOM 0 HG21 VAL A 15 13.978 6.701 14.631 1.00 23.42 H new ATOM 0 HG22 VAL A 15 15.132 8.049 14.495 1.00 23.42 H new ATOM 0 HG23 VAL A 15 14.770 7.041 13.074 1.00 23.42 H new ATOM 248 N GLY A 16 18.685 4.570 13.497 1.00 51.15 N ATOM 249 CA GLY A 16 19.729 3.609 13.801 1.00 73.12 C ATOM 250 C GLY A 16 21.116 4.150 13.516 1.00 72.41 C ATOM 251 O GLY A 16 22.098 3.697 14.103 1.00 63.14 O ATOM 0 H GLY A 16 18.151 4.370 12.651 1.00 51.15 H new ATOM 0 HA2 GLY A 16 19.662 3.325 14.851 1.00 73.12 H new ATOM 0 HA3 GLY A 16 19.568 2.704 13.215 1.00 73.12 H new ATOM 255 N ALA A 17 21.197 5.120 12.611 1.00 33.05 N ATOM 256 CA ALA A 17 22.474 5.723 12.250 1.00 14.02 C ATOM 257 C ALA A 17 23.012 6.589 13.384 1.00 51.32 C ATOM 258 O ALA A 17 24.115 6.362 13.881 1.00 63.12 O ATOM 259 CB ALA A 17 22.328 6.545 10.978 1.00 12.54 C ATOM 0 H ALA A 17 20.393 5.505 12.115 1.00 33.05 H new ATOM 0 HA ALA A 17 23.190 4.921 12.071 1.00 14.02 H new ATOM 0 HB1 ALA A 17 23.289 6.990 10.720 1.00 12.54 H new ATOM 0 HB2 ALA A 17 21.996 5.900 10.164 1.00 12.54 H new ATOM 0 HB3 ALA A 17 21.594 7.335 11.137 1.00 12.54 H new ATOM 265 N ILE A 18 22.227 7.582 13.787 1.00 12.43 N ATOM 266 CA ILE A 18 22.625 8.482 14.863 1.00 45.04 C ATOM 267 C ILE A 18 22.896 7.713 16.151 1.00 22.41 C ATOM 268 O ILE A 18 24.047 7.540 16.554 1.00 53.03 O ATOM 269 CB ILE A 18 21.548 9.549 15.132 1.00 5.40 C ATOM 270 CG1 ILE A 18 20.171 8.895 15.260 1.00 24.10 C ATOM 271 CG2 ILE A 18 21.545 10.590 14.022 1.00 1.34 C ATOM 272 CD1 ILE A 18 19.314 9.499 16.350 1.00 2.02 C ATOM 0 H ILE A 18 21.312 7.784 13.385 1.00 12.43 H new ATOM 0 HA ILE A 18 23.541 8.976 14.538 1.00 45.04 H new ATOM 0 HB ILE A 18 21.780 10.049 16.072 1.00 5.40 H new ATOM 0 HG12 ILE A 18 19.647 8.981 14.308 1.00 24.10 H new ATOM 0 HG13 ILE A 18 20.300 7.831 15.458 1.00 24.10 H new ATOM 0 HG21 ILE A 18 20.778 11.337 14.226 1.00 1.34 H new ATOM 0 HG22 ILE A 18 22.520 11.074 13.975 1.00 1.34 H new ATOM 0 HG23 ILE A 18 21.334 10.105 13.069 1.00 1.34 H new ATOM 0 HD11 ILE A 18 18.353 8.986 16.383 1.00 2.02 H new ATOM 0 HD12 ILE A 18 19.817 9.390 17.311 1.00 2.02 H new ATOM 0 HD13 ILE A 18 19.154 10.557 16.143 1.00 2.02 H new TER 284 ILE A 18