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+ 152:sc= 0.0262 (180deg=-0.0263) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.976 0.147 0.181 1.00 43.51 N ATOM 2 CA ASP A 1 1.686 -0.087 -1.071 1.00 62.41 C ATOM 3 C ASP A 1 3.163 -0.369 -0.814 1.00 3.23 C ATOM 4 O ASP A 1 3.707 -0.047 0.243 1.00 51.20 O ATOM 5 CB ASP A 1 1.538 1.119 -2.000 1.00 24.30 C ATOM 6 CG ASP A 1 0.624 0.835 -3.176 1.00 1.33 C ATOM 7 OD1 ASP A 1 -0.333 0.050 -3.008 1.00 3.10 O ATOM 8 OD2 ASP A 1 0.865 1.399 -4.263 1.00 51.43 O ATOM 0 H1 ASP A 1 0.162 0.771 0.007 1.00 43.51 H new ATOM 0 H2 ASP A 1 0.641 -0.760 0.565 1.00 43.51 H new ATOM 0 H3 ASP A 1 1.617 0.597 0.865 1.00 43.51 H new ATOM 0 HA ASP A 1 1.246 -0.961 -1.551 1.00 62.41 H new ATOM 0 HB2 ASP A 1 1.145 1.964 -1.434 1.00 24.30 H new ATOM 0 HB3 ASP A 1 2.521 1.412 -2.370 1.00 24.30 H new ATOM 13 N PRO A 2 3.829 -0.985 -1.801 1.00 64.33 N ATOM 14 CA PRO A 2 5.252 -1.324 -1.705 1.00 63.41 C ATOM 15 C PRO A 2 6.146 -0.089 -1.740 1.00 62.54 C ATOM 16 O PRO A 2 7.285 -0.123 -1.275 1.00 44.21 O ATOM 17 CB PRO A 2 5.494 -2.195 -2.941 1.00 11.13 C ATOM 18 CG PRO A 2 4.446 -1.773 -3.912 1.00 33.41 C ATOM 19 CD PRO A 2 3.245 -1.398 -3.088 1.00 71.32 C ATOM 0 HA PRO A 2 5.490 -1.820 -0.764 1.00 63.41 H new ATOM 0 HB2 PRO A 2 6.494 -2.039 -3.345 1.00 11.13 H new ATOM 0 HB3 PRO A 2 5.408 -3.255 -2.702 1.00 11.13 H new ATOM 0 HG2 PRO A 2 4.787 -0.929 -4.512 1.00 33.41 H new ATOM 0 HG3 PRO A 2 4.208 -2.580 -4.604 1.00 33.41 H new ATOM 0 HD2 PRO A 2 2.678 -0.590 -3.550 1.00 71.32 H new ATOM 0 HD3 PRO A 2 2.562 -2.239 -2.968 1.00 71.32 H new ATOM 27 N ARG A 3 5.622 0.999 -2.295 1.00 22.13 N ATOM 28 CA ARG A 3 6.374 2.244 -2.391 1.00 53.51 C ATOM 29 C ARG A 3 6.146 3.114 -1.158 1.00 75.11 C ATOM 30 O ARG A 3 6.752 4.176 -1.015 1.00 21.25 O ATOM 31 CB ARG A 3 5.970 3.012 -3.651 1.00 43.13 C ATOM 32 CG ARG A 3 6.211 2.240 -4.938 1.00 73.31 C ATOM 33 CD ARG A 3 6.813 3.127 -6.016 1.00 65.21 C ATOM 34 NE ARG A 3 5.788 3.763 -6.838 1.00 53.11 N ATOM 35 CZ ARG A 3 6.059 4.593 -7.839 1.00 54.32 C ATOM 36 NH1 ARG A 3 7.316 4.885 -8.141 1.00 2.54 N ATOM 37 NH2 ARG A 3 5.070 5.133 -8.541 1.00 62.43 N ATOM 0 H ARG A 3 4.680 1.043 -2.685 1.00 22.13 H new ATOM 0 HA ARG A 3 7.434 1.995 -2.448 1.00 53.51 H new ATOM 0 HB2 ARG A 3 4.913 3.271 -3.585 1.00 43.13 H new ATOM 0 HB3 ARG A 3 6.526 3.949 -3.689 1.00 43.13 H new ATOM 0 HG2 ARG A 3 6.879 1.401 -4.741 1.00 73.31 H new ATOM 0 HG3 ARG A 3 5.270 1.821 -5.294 1.00 73.31 H new ATOM 0 HD2 ARG A 3 7.431 3.894 -5.550 1.00 65.21 H new ATOM 0 HD3 ARG A 3 7.469 2.531 -6.651 1.00 65.21 H new ATOM 0 HE ARG A 3 4.810 3.559 -6.632 1.00 53.11 H new ATOM 0 HH11 ARG A 3 8.079 4.472 -7.604 1.00 2.54 H new ATOM 0 HH12 ARG A 3 7.521 5.523 -8.910 1.00 2.54 H new ATOM 0 HH21 ARG A 3 4.101 4.911 -8.312 1.00 62.43 H new ATOM 0 HH22 ARG A 3 5.279 5.770 -9.310 1.00 62.43 H new ATOM 51 N ILE A 4 5.267 2.656 -0.272 1.00 44.21 N ATOM 52 CA ILE A 4 4.960 3.392 0.948 1.00 20.21 C ATOM 53 C ILE A 4 5.716 2.818 2.141 1.00 21.44 C ATOM 54 O ILE A 4 5.982 3.519 3.117 1.00 40.33 O ATOM 55 CB ILE A 4 3.451 3.371 1.253 1.00 75.11 C ATOM 56 CG1 ILE A 4 2.675 4.089 0.147 1.00 72.14 C ATOM 57 CG2 ILE A 4 3.174 4.013 2.604 1.00 40.51 C ATOM 58 CD1 ILE A 4 1.173 4.014 0.315 1.00 4.43 C ATOM 0 H ILE A 4 4.756 1.780 -0.376 1.00 44.21 H new ATOM 0 HA ILE A 4 5.275 4.422 0.783 1.00 20.21 H new ATOM 0 HB ILE A 4 3.118 2.334 1.291 1.00 75.11 H new ATOM 0 HG12 ILE A 4 2.978 5.136 0.123 1.00 72.14 H new ATOM 0 HG13 ILE A 4 2.947 3.656 -0.816 1.00 72.14 H new ATOM 0 HG21 ILE A 4 2.103 3.990 2.805 1.00 40.51 H new ATOM 0 HG22 ILE A 4 3.701 3.463 3.383 1.00 40.51 H new ATOM 0 HG23 ILE A 4 3.519 5.047 2.593 1.00 40.51 H new ATOM 0 HD11 ILE A 4 0.688 4.544 -0.505 1.00 4.43 H new ATOM 0 HD12 ILE A 4 0.858 2.971 0.309 1.00 4.43 H new ATOM 0 HD13 ILE A 4 0.889 4.473 1.262 1.00 4.43 H new ATOM 70 N ALA A 5 6.061 1.537 2.056 1.00 42.03 N ATOM 71 CA ALA A 5 6.790 0.869 3.127 1.00 45.15 C ATOM 72 C ALA A 5 8.289 1.130 3.016 1.00 12.45 C ATOM 73 O ALA A 5 8.997 1.172 4.022 1.00 33.12 O ATOM 74 CB ALA A 5 6.510 -0.626 3.103 1.00 64.31 C ATOM 0 H ALA A 5 5.847 0.941 1.256 1.00 42.03 H new ATOM 0 HA ALA A 5 6.446 1.277 4.077 1.00 45.15 H new ATOM 0 HB1 ALA A 5 7.061 -1.112 3.908 1.00 64.31 H new ATOM 0 HB2 ALA A 5 5.442 -0.798 3.238 1.00 64.31 H new ATOM 0 HB3 ALA A 5 6.826 -1.040 2.146 1.00 64.31 H new ATOM 80 N ALA A 6 8.766 1.305 1.788 1.00 14.23 N ATOM 81 CA ALA A 6 10.180 1.564 1.547 1.00 33.35 C ATOM 82 C ALA A 6 10.646 2.806 2.298 1.00 3.23 C ATOM 83 O ALA A 6 11.831 2.952 2.600 1.00 12.24 O ATOM 84 CB ALA A 6 10.442 1.716 0.056 1.00 30.05 C ATOM 0 H ALA A 6 8.194 1.272 0.944 1.00 14.23 H new ATOM 0 HA ALA A 6 10.749 0.712 1.919 1.00 33.35 H new ATOM 0 HB1 ALA A 6 11.502 1.909 -0.109 1.00 30.05 H new ATOM 0 HB2 ALA A 6 10.155 0.799 -0.459 1.00 30.05 H new ATOM 0 HB3 ALA A 6 9.856 2.549 -0.333 1.00 30.05 H new ATOM 90 N ARG A 7 9.708 3.699 2.596 1.00 41.22 N ATOM 91 CA ARG A 7 10.024 4.930 3.310 1.00 42.53 C ATOM 92 C ARG A 7 9.782 4.768 4.807 1.00 22.05 C ATOM 93 O ARG A 7 10.379 5.470 5.623 1.00 61.41 O ATOM 94 CB ARG A 7 9.184 6.089 2.769 1.00 34.31 C ATOM 95 CG ARG A 7 10.009 7.286 2.327 1.00 22.10 C ATOM 96 CD ARG A 7 9.168 8.551 2.267 1.00 11.35 C ATOM 97 NE ARG A 7 8.993 9.028 0.898 1.00 1.53 N ATOM 98 CZ ARG A 7 8.275 10.100 0.579 1.00 24.34 C ATOM 99 NH1 ARG A 7 7.669 10.802 1.527 1.00 60.32 N ATOM 100 NH2 ARG A 7 8.163 10.471 -0.690 1.00 5.24 N ATOM 0 H ARG A 7 8.723 3.593 2.354 1.00 41.22 H new ATOM 0 HA ARG A 7 11.080 5.151 3.152 1.00 42.53 H new ATOM 0 HB2 ARG A 7 8.593 5.735 1.925 1.00 34.31 H new ATOM 0 HB3 ARG A 7 8.481 6.407 3.539 1.00 34.31 H new ATOM 0 HG2 ARG A 7 10.839 7.432 3.018 1.00 22.10 H new ATOM 0 HG3 ARG A 7 10.442 7.089 1.346 1.00 22.10 H new ATOM 0 HD2 ARG A 7 8.191 8.358 2.711 1.00 11.35 H new ATOM 0 HD3 ARG A 7 9.642 9.330 2.864 1.00 11.35 H new ATOM 0 HE ARG A 7 9.447 8.510 0.145 1.00 1.53 H new ATOM 0 HH11 ARG A 7 7.753 10.520 2.503 1.00 60.32 H new ATOM 0 HH12 ARG A 7 7.119 11.624 1.280 1.00 60.32 H new ATOM 0 HH21 ARG A 7 8.628 9.933 -1.421 1.00 5.24 H new ATOM 0 HH22 ARG A 7 7.612 11.294 -0.934 1.00 5.24 H new ATOM 114 N GLY A 8 8.901 3.837 5.162 1.00 1.30 N ATOM 115 CA GLY A 8 8.595 3.600 6.561 1.00 61.14 C ATOM 116 C GLY A 8 9.757 2.980 7.311 1.00 0.23 C ATOM 117 O GLY A 8 9.924 3.210 8.509 1.00 21.12 O ATOM 0 H GLY A 8 8.394 3.243 4.506 1.00 1.30 H new ATOM 0 HA2 GLY A 8 8.322 4.543 7.035 1.00 61.14 H new ATOM 0 HA3 GLY A 8 7.728 2.944 6.634 1.00 61.14 H new ATOM 121 N ARG A 9 10.561 2.191 6.607 1.00 63.04 N ATOM 122 CA ARG A 9 11.712 1.534 7.215 1.00 72.22 C ATOM 123 C ARG A 9 12.838 2.532 7.465 1.00 24.14 C ATOM 124 O ARG A 9 13.636 2.364 8.387 1.00 21.02 O ATOM 125 CB ARG A 9 12.211 0.399 6.318 1.00 41.50 C ATOM 126 CG ARG A 9 13.286 -0.460 6.964 1.00 52.51 C ATOM 127 CD ARG A 9 13.504 -1.752 6.193 1.00 35.33 C ATOM 128 NE ARG A 9 13.076 -2.922 6.956 1.00 63.54 N ATOM 129 CZ ARG A 9 13.334 -4.173 6.589 1.00 43.21 C ATOM 130 NH1 ARG A 9 14.015 -4.414 5.477 1.00 73.03 N ATOM 131 NH2 ARG A 9 12.912 -5.185 7.336 1.00 60.24 N ATOM 0 H ARG A 9 10.437 1.991 5.615 1.00 63.04 H new ATOM 0 HA ARG A 9 11.398 1.119 8.173 1.00 72.22 H new ATOM 0 HB2 ARG A 9 11.367 -0.235 6.045 1.00 41.50 H new ATOM 0 HB3 ARG A 9 12.603 0.823 5.394 1.00 41.50 H new ATOM 0 HG2 ARG A 9 14.221 0.099 7.011 1.00 52.51 H new ATOM 0 HG3 ARG A 9 13.001 -0.691 7.990 1.00 52.51 H new ATOM 0 HD2 ARG A 9 12.954 -1.711 5.253 1.00 35.33 H new ATOM 0 HD3 ARG A 9 14.560 -1.850 5.940 1.00 35.33 H new ATOM 0 HE ARG A 9 12.551 -2.771 7.817 1.00 63.54 H new ATOM 0 HH11 ARG A 9 14.342 -3.638 4.901 1.00 73.03 H new ATOM 0 HH12 ARG A 9 14.212 -5.375 5.198 1.00 73.03 H new ATOM 0 HH21 ARG A 9 12.389 -5.003 8.193 1.00 60.24 H new ATOM 0 HH22 ARG A 9 13.110 -6.145 7.054 1.00 60.24 H new ATOM 145 N ALA A 10 12.897 3.570 6.638 1.00 50.30 N ATOM 146 CA ALA A 10 13.924 4.596 6.771 1.00 62.24 C ATOM 147 C ALA A 10 13.874 5.248 8.148 1.00 25.33 C ATOM 148 O ALA A 10 14.892 5.710 8.663 1.00 3.55 O ATOM 149 CB ALA A 10 13.765 5.646 5.681 1.00 1.25 C ATOM 0 H ALA A 10 12.245 3.723 5.868 1.00 50.30 H new ATOM 0 HA ALA A 10 14.897 4.118 6.660 1.00 62.24 H new ATOM 0 HB1 ALA A 10 14.538 6.406 5.792 1.00 1.25 H new ATOM 0 HB2 ALA A 10 13.859 5.173 4.704 1.00 1.25 H new ATOM 0 HB3 ALA A 10 12.783 6.112 5.765 1.00 1.25 H new ATOM 155 N ARG A 11 12.685 5.281 8.739 1.00 14.32 N ATOM 156 CA ARG A 11 12.502 5.879 10.057 1.00 64.34 C ATOM 157 C ARG A 11 13.503 5.306 11.056 1.00 33.34 C ATOM 158 O ARG A 11 14.435 5.990 11.479 1.00 5.13 O ATOM 159 CB ARG A 11 11.075 5.642 10.554 1.00 3.24 C ATOM 160 CG ARG A 11 10.710 6.472 11.774 1.00 5.14 C ATOM 161 CD ARG A 11 9.287 6.194 12.232 1.00 23.21 C ATOM 162 NE ARG A 11 8.507 7.421 12.371 1.00 23.33 N ATOM 163 CZ ARG A 11 7.957 8.062 11.346 1.00 4.13 C ATOM 164 NH1 ARG A 11 8.101 7.595 10.114 1.00 50.23 N ATOM 165 NH2 ARG A 11 7.262 9.173 11.553 1.00 33.13 N ATOM 0 H ARG A 11 11.833 4.901 8.327 1.00 14.32 H new ATOM 0 HA ARG A 11 12.675 6.952 9.970 1.00 64.34 H new ATOM 0 HB2 ARG A 11 10.376 5.868 9.749 1.00 3.24 H new ATOM 0 HB3 ARG A 11 10.953 4.586 10.794 1.00 3.24 H new ATOM 0 HG2 ARG A 11 11.404 6.253 12.585 1.00 5.14 H new ATOM 0 HG3 ARG A 11 10.818 7.531 11.540 1.00 5.14 H new ATOM 0 HD2 ARG A 11 8.798 5.533 11.516 1.00 23.21 H new ATOM 0 HD3 ARG A 11 9.310 5.669 13.187 1.00 23.21 H new ATOM 0 HE ARG A 11 8.378 7.807 13.306 1.00 23.33 H new ATOM 0 HH11 ARG A 11 8.635 6.741 9.951 1.00 50.23 H new ATOM 0 HH12 ARG A 11 7.678 8.089 9.329 1.00 50.23 H new ATOM 0 HH21 ARG A 11 7.150 9.535 12.500 1.00 33.13 H new ATOM 0 HH22 ARG A 11 6.840 9.665 10.765 1.00 33.13 H new ATOM 179 N LEU A 12 13.302 4.047 11.431 1.00 41.04 N ATOM 180 CA LEU A 12 14.186 3.381 12.381 1.00 10.33 C ATOM 181 C LEU A 12 15.633 3.423 11.901 1.00 40.21 C ATOM 182 O LEU A 12 16.562 3.512 12.704 1.00 32.51 O ATOM 183 CB LEU A 12 13.747 1.931 12.587 1.00 74.43 C ATOM 184 CG LEU A 12 12.284 1.722 12.979 1.00 75.50 C ATOM 185 CD1 LEU A 12 11.836 0.309 12.637 1.00 32.10 C ATOM 186 CD2 LEU A 12 12.083 2.002 14.461 1.00 4.31 C ATOM 0 H LEU A 12 12.535 3.467 11.091 1.00 41.04 H new ATOM 0 HA LEU A 12 14.122 3.912 13.331 1.00 10.33 H new ATOM 0 HB2 LEU A 12 13.938 1.380 11.666 1.00 74.43 H new ATOM 0 HB3 LEU A 12 14.376 1.488 13.359 1.00 74.43 H new ATOM 0 HG LEU A 12 11.673 2.423 12.411 1.00 75.50 H new ATOM 0 HD11 LEU A 12 10.792 0.179 12.923 1.00 32.10 H new ATOM 0 HD12 LEU A 12 11.942 0.143 11.565 1.00 32.10 H new ATOM 0 HD13 LEU A 12 12.453 -0.409 13.178 1.00 32.10 H new ATOM 0 HD21 LEU A 12 11.036 1.848 14.722 1.00 4.31 H new ATOM 0 HD22 LEU A 12 12.706 1.326 15.047 1.00 4.31 H new ATOM 0 HD23 LEU A 12 12.363 3.033 14.678 1.00 4.31 H new ATOM 198 N ARG A 13 15.817 3.361 10.586 1.00 14.41 N ATOM 199 CA ARG A 13 17.150 3.393 9.999 1.00 45.35 C ATOM 200 C ARG A 13 17.893 4.664 10.403 1.00 35.32 C ATOM 201 O ARG A 13 18.979 4.603 10.977 1.00 3.32 O ATOM 202 CB ARG A 13 17.062 3.305 8.474 1.00 54.52 C ATOM 203 CG ARG A 13 18.267 2.639 7.831 1.00 50.21 C ATOM 204 CD ARG A 13 19.540 3.433 8.078 1.00 2.12 C ATOM 205 NE ARG A 13 19.426 4.811 7.609 1.00 15.54 N ATOM 206 CZ ARG A 13 20.258 5.782 7.970 1.00 60.14 C ATOM 207 NH1 ARG A 13 21.261 5.526 8.798 1.00 30.11 N ATOM 208 NH2 ARG A 13 20.088 7.011 7.500 1.00 4.44 N ATOM 0 H ARG A 13 15.059 3.288 9.907 1.00 14.41 H new ATOM 0 HA ARG A 13 17.705 2.533 10.375 1.00 45.35 H new ATOM 0 HB2 ARG A 13 16.163 2.751 8.202 1.00 54.52 H new ATOM 0 HB3 ARG A 13 16.953 4.310 8.066 1.00 54.52 H new ATOM 0 HG2 ARG A 13 18.383 1.631 8.229 1.00 50.21 H new ATOM 0 HG3 ARG A 13 18.101 2.541 6.758 1.00 50.21 H new ATOM 0 HD2 ARG A 13 19.767 3.431 9.144 1.00 2.12 H new ATOM 0 HD3 ARG A 13 20.374 2.946 7.573 1.00 2.12 H new ATOM 0 HE ARG A 13 18.666 5.041 6.969 1.00 15.54 H new ATOM 0 HH11 ARG A 13 21.396 4.582 9.160 1.00 30.11 H new ATOM 0 HH12 ARG A 13 21.898 6.273 9.074 1.00 30.11 H new ATOM 0 HH21 ARG A 13 19.318 7.211 6.861 1.00 4.44 H new ATOM 0 HH22 ARG A 13 20.727 7.756 7.777 1.00 4.44 H new ATOM 222 N ALA A 14 17.298 5.813 10.099 1.00 33.50 N ATOM 223 CA ALA A 14 17.901 7.097 10.432 1.00 21.12 C ATOM 224 C ALA A 14 18.159 7.210 11.931 1.00 52.11 C ATOM 225 O ALA A 14 19.228 7.647 12.356 1.00 44.11 O ATOM 226 CB ALA A 14 17.011 8.237 9.960 1.00 34.31 C ATOM 0 H ALA A 14 16.399 5.880 9.623 1.00 33.50 H new ATOM 0 HA ALA A 14 18.860 7.164 9.919 1.00 21.12 H new ATOM 0 HB1 ALA A 14 17.474 9.190 10.216 1.00 34.31 H new ATOM 0 HB2 ALA A 14 16.882 8.174 8.879 1.00 34.31 H new ATOM 0 HB3 ALA A 14 16.038 8.164 10.446 1.00 34.31 H new ATOM 232 N VAL A 15 17.171 6.814 12.728 1.00 4.40 N ATOM 233 CA VAL A 15 17.292 6.871 14.180 1.00 54.20 C ATOM 234 C VAL A 15 18.435 5.991 14.672 1.00 43.14 C ATOM 235 O VAL A 15 19.177 6.368 15.578 1.00 63.14 O ATOM 236 CB VAL A 15 15.986 6.430 14.869 1.00 45.41 C ATOM 237 CG1 VAL A 15 16.141 6.471 16.382 1.00 52.34 C ATOM 238 CG2 VAL A 15 14.826 7.305 14.419 1.00 34.33 C ATOM 0 H VAL A 15 16.279 6.451 12.393 1.00 4.40 H new ATOM 0 HA VAL A 15 17.500 7.909 14.440 1.00 54.20 H new ATOM 0 HB VAL A 15 15.770 5.402 14.578 1.00 45.41 H new ATOM 0 HG11 VAL A 15 15.209 6.157 16.852 1.00 52.34 H new ATOM 0 HG12 VAL A 15 16.944 5.799 16.684 1.00 52.34 H new ATOM 0 HG13 VAL A 15 16.381 7.487 16.696 1.00 52.34 H new ATOM 0 HG21 VAL A 15 13.911 6.980 14.915 1.00 34.33 H new ATOM 0 HG22 VAL A 15 15.031 8.343 14.680 1.00 34.33 H new ATOM 0 HG23 VAL A 15 14.703 7.219 13.339 1.00 34.33 H new ATOM 248 N GLY A 16 18.572 4.815 14.066 1.00 21.05 N ATOM 249 CA GLY A 16 19.628 3.899 14.456 1.00 62.12 C ATOM 250 C GLY A 16 20.999 4.545 14.420 1.00 12.55 C ATOM 251 O GLY A 16 21.818 4.328 15.312 1.00 22.15 O ATOM 0 H GLY A 16 17.971 4.481 13.313 1.00 21.05 H new ATOM 0 HA2 GLY A 16 19.430 3.529 15.462 1.00 62.12 H new ATOM 0 HA3 GLY A 16 19.619 3.035 13.791 1.00 62.12 H new ATOM 255 N ALA A 17 21.249 5.342 13.386 1.00 23.52 N ATOM 256 CA ALA A 17 22.530 6.022 13.238 1.00 31.25 C ATOM 257 C ALA A 17 22.887 6.800 14.501 1.00 63.55 C ATOM 258 O ALA A 17 23.895 6.518 15.150 1.00 71.21 O ATOM 259 CB ALA A 17 22.498 6.952 12.035 1.00 72.45 C ATOM 0 H ALA A 17 20.581 5.532 12.639 1.00 23.52 H new ATOM 0 HA ALA A 17 23.299 5.266 13.078 1.00 31.25 H new ATOM 0 HB1 ALA A 17 23.461 7.453 11.937 1.00 72.45 H new ATOM 0 HB2 ALA A 17 22.296 6.374 11.133 1.00 72.45 H new ATOM 0 HB3 ALA A 17 21.714 7.697 12.172 1.00 72.45 H new ATOM 265 N ILE A 18 22.056 7.779 14.842 1.00 64.34 N ATOM 266 CA ILE A 18 22.285 8.596 16.026 1.00 5.33 C ATOM 267 C ILE A 18 21.537 8.039 17.232 1.00 21.43 C ATOM 268 O ILE A 18 22.077 7.238 17.996 1.00 42.12 O ATOM 269 CB ILE A 18 21.850 10.056 15.796 1.00 21.50 C ATOM 270 CG1 ILE A 18 22.552 10.632 14.564 1.00 33.34 C ATOM 271 CG2 ILE A 18 22.151 10.898 17.026 1.00 12.44 C ATOM 272 CD1 ILE A 18 21.617 10.898 13.405 1.00 33.55 C ATOM 0 H ILE A 18 21.218 8.025 14.315 1.00 64.34 H new ATOM 0 HA ILE A 18 23.357 8.571 16.223 1.00 5.33 H new ATOM 0 HB ILE A 18 20.774 10.076 15.621 1.00 21.50 H new ATOM 0 HG12 ILE A 18 23.049 11.562 14.840 1.00 33.34 H new ATOM 0 HG13 ILE A 18 23.329 9.939 14.242 1.00 33.34 H new ATOM 0 HG21 ILE A 18 21.838 11.927 16.848 1.00 12.44 H new ATOM 0 HG22 ILE A 18 21.610 10.497 17.883 1.00 12.44 H new ATOM 0 HG23 ILE A 18 23.221 10.874 17.230 1.00 12.44 H new ATOM 0 HD11 ILE A 18 22.183 11.305 12.567 1.00 33.55 H new ATOM 0 HD12 ILE A 18 21.139 9.966 13.102 1.00 33.55 H new ATOM 0 HD13 ILE A 18 20.854 11.614 13.710 1.00 33.55 H new TER 284 ILE A 18