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+ 141:sc= 0.0569 (180deg=-0.0539) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.935 -0.172 -0.049 1.00 24.22 N ATOM 2 CA ASP A 1 1.678 -0.296 -1.298 1.00 11.11 C ATOM 3 C ASP A 1 3.172 -0.449 -1.029 1.00 73.03 C ATOM 4 O ASP A 1 3.671 -0.116 0.046 1.00 64.14 O ATOM 5 CB ASP A 1 1.429 0.924 -2.187 1.00 22.32 C ATOM 6 CG ASP A 1 0.270 0.717 -3.142 1.00 0.42 C ATOM 7 OD1 ASP A 1 -0.829 0.357 -2.671 1.00 62.22 O ATOM 8 OD2 ASP A 1 0.462 0.916 -4.360 1.00 31.40 O ATOM 0 H1 ASP A 1 0.174 0.528 -0.166 1.00 24.22 H new ATOM 0 H2 ASP A 1 0.523 -1.093 0.203 1.00 24.22 H new ATOM 0 H3 ASP A 1 1.577 0.138 0.708 1.00 24.22 H new ATOM 0 HA ASP A 1 1.327 -1.190 -1.814 1.00 11.11 H new ATOM 0 HB2 ASP A 1 1.228 1.792 -1.559 1.00 22.32 H new ATOM 0 HB3 ASP A 1 2.331 1.145 -2.757 1.00 22.32 H new ATOM 13 N PRO A 2 3.903 -0.966 -2.028 1.00 11.01 N ATOM 14 CA PRO A 2 5.350 -1.176 -1.923 1.00 10.40 C ATOM 15 C PRO A 2 6.126 0.137 -1.903 1.00 70.10 C ATOM 16 O PRO A 2 7.260 0.191 -1.426 1.00 52.25 O ATOM 17 CB PRO A 2 5.685 -1.976 -3.184 1.00 52.33 C ATOM 18 CG PRO A 2 4.613 -1.618 -4.155 1.00 71.23 C ATOM 19 CD PRO A 2 3.373 -1.385 -3.336 1.00 44.05 C ATOM 0 HA PRO A 2 5.622 -1.681 -0.996 1.00 10.40 H new ATOM 0 HB2 PRO A 2 6.671 -1.715 -3.568 1.00 52.33 H new ATOM 0 HB3 PRO A 2 5.695 -3.047 -2.982 1.00 52.33 H new ATOM 0 HG2 PRO A 2 4.881 -0.725 -4.720 1.00 71.23 H new ATOM 0 HG3 PRO A 2 4.458 -2.419 -4.878 1.00 71.23 H new ATOM 0 HD2 PRO A 2 2.738 -0.617 -3.777 1.00 44.05 H new ATOM 0 HD3 PRO A 2 2.769 -2.289 -3.254 1.00 44.05 H new ATOM 27 N ARG A 3 5.508 1.192 -2.423 1.00 11.31 N ATOM 28 CA ARG A 3 6.142 2.505 -2.465 1.00 74.41 C ATOM 29 C ARG A 3 5.824 3.302 -1.204 1.00 4.44 C ATOM 30 O ARG A 3 6.329 4.410 -1.014 1.00 61.54 O ATOM 31 CB ARG A 3 5.679 3.279 -3.701 1.00 34.43 C ATOM 32 CG ARG A 3 5.999 2.581 -5.012 1.00 64.42 C ATOM 33 CD ARG A 3 7.148 3.262 -5.740 1.00 14.42 C ATOM 34 NE ARG A 3 8.419 3.087 -5.043 1.00 33.35 N ATOM 35 CZ ARG A 3 9.576 3.557 -5.494 1.00 51.13 C ATOM 36 NH1 ARG A 3 9.622 4.229 -6.637 1.00 32.53 N ATOM 37 NH2 ARG A 3 10.690 3.357 -4.803 1.00 24.43 N ATOM 0 H ARG A 3 4.569 1.164 -2.821 1.00 11.31 H new ATOM 0 HA ARG A 3 7.221 2.359 -2.519 1.00 74.41 H new ATOM 0 HB2 ARG A 3 4.603 3.438 -3.637 1.00 34.43 H new ATOM 0 HB3 ARG A 3 6.147 4.263 -3.699 1.00 34.43 H new ATOM 0 HG2 ARG A 3 6.256 1.540 -4.818 1.00 64.42 H new ATOM 0 HG3 ARG A 3 5.114 2.577 -5.649 1.00 64.42 H new ATOM 0 HD2 ARG A 3 7.229 2.856 -6.749 1.00 14.42 H new ATOM 0 HD3 ARG A 3 6.933 4.326 -5.841 1.00 14.42 H new ATOM 0 HE ARG A 3 8.418 2.575 -4.161 1.00 33.35 H new ATOM 0 HH11 ARG A 3 8.767 4.386 -7.171 1.00 32.53 H new ATOM 0 HH12 ARG A 3 10.512 4.589 -6.981 1.00 32.53 H new ATOM 0 HH21 ARG A 3 10.659 2.841 -3.923 1.00 24.43 H new ATOM 0 HH22 ARG A 3 11.578 3.719 -5.151 1.00 24.43 H new ATOM 51 N ILE A 4 4.986 2.733 -0.345 1.00 34.31 N ATOM 52 CA ILE A 4 4.602 3.390 0.898 1.00 0.50 C ATOM 53 C ILE A 4 5.399 2.844 2.078 1.00 40.23 C ATOM 54 O ILE A 4 5.591 3.530 3.081 1.00 2.40 O ATOM 55 CB ILE A 4 3.099 3.219 1.185 1.00 33.21 C ATOM 56 CG1 ILE A 4 2.268 3.903 0.097 1.00 21.13 C ATOM 57 CG2 ILE A 4 2.754 3.782 2.556 1.00 55.25 C ATOM 58 CD1 ILE A 4 0.779 3.683 0.246 1.00 11.44 C ATOM 0 H ILE A 4 4.559 1.817 -0.487 1.00 34.31 H new ATOM 0 HA ILE A 4 4.821 4.451 0.774 1.00 0.50 H new ATOM 0 HB ILE A 4 2.862 2.155 1.181 1.00 33.21 H new ATOM 0 HG12 ILE A 4 2.472 4.974 0.114 1.00 21.13 H new ATOM 0 HG13 ILE A 4 2.586 3.533 -0.878 1.00 21.13 H new ATOM 0 HG21 ILE A 4 1.688 3.654 2.744 1.00 55.25 H new ATOM 0 HG22 ILE A 4 3.324 3.253 3.320 1.00 55.25 H new ATOM 0 HG23 ILE A 4 3.003 4.843 2.587 1.00 55.25 H new ATOM 0 HD11 ILE A 4 0.253 4.196 -0.559 1.00 11.44 H new ATOM 0 HD12 ILE A 4 0.562 2.616 0.199 1.00 11.44 H new ATOM 0 HD13 ILE A 4 0.447 4.078 1.206 1.00 11.44 H new ATOM 70 N ALA A 5 5.862 1.605 1.949 1.00 42.21 N ATOM 71 CA ALA A 5 6.642 0.968 3.002 1.00 21.25 C ATOM 72 C ALA A 5 8.111 1.370 2.918 1.00 34.02 C ATOM 73 O ALA A 5 8.804 1.440 3.933 1.00 70.45 O ATOM 74 CB ALA A 5 6.502 -0.545 2.921 1.00 33.03 C ATOM 0 H ALA A 5 5.710 1.023 1.125 1.00 42.21 H new ATOM 0 HA ALA A 5 6.254 1.307 3.962 1.00 21.25 H new ATOM 0 HB1 ALA A 5 7.090 -1.008 3.714 1.00 33.03 H new ATOM 0 HB2 ALA A 5 5.454 -0.820 3.039 1.00 33.03 H new ATOM 0 HB3 ALA A 5 6.862 -0.892 1.952 1.00 33.03 H new ATOM 80 N ALA A 6 8.579 1.633 1.702 1.00 35.04 N ATOM 81 CA ALA A 6 9.964 2.029 1.487 1.00 45.45 C ATOM 82 C ALA A 6 10.309 3.280 2.288 1.00 52.43 C ATOM 83 O ALA A 6 11.473 3.523 2.608 1.00 54.12 O ATOM 84 CB ALA A 6 10.222 2.261 0.005 1.00 4.51 C ATOM 0 H ALA A 6 8.019 1.579 0.851 1.00 35.04 H new ATOM 0 HA ALA A 6 10.606 1.219 1.835 1.00 45.45 H new ATOM 0 HB1 ALA A 6 11.261 2.556 -0.142 1.00 4.51 H new ATOM 0 HB2 ALA A 6 10.025 1.342 -0.547 1.00 4.51 H new ATOM 0 HB3 ALA A 6 9.565 3.051 -0.359 1.00 4.51 H new ATOM 90 N ARG A 7 9.290 4.071 2.608 1.00 40.41 N ATOM 91 CA ARG A 7 9.486 5.299 3.370 1.00 31.31 C ATOM 92 C ARG A 7 9.249 5.058 4.858 1.00 0.12 C ATOM 93 O ARG A 7 9.773 5.780 5.705 1.00 13.33 O ATOM 94 CB ARG A 7 8.546 6.394 2.864 1.00 50.33 C ATOM 95 CG ARG A 7 9.267 7.651 2.403 1.00 21.52 C ATOM 96 CD ARG A 7 8.364 8.872 2.482 1.00 62.41 C ATOM 97 NE ARG A 7 8.392 9.653 1.249 1.00 42.53 N ATOM 98 CZ ARG A 7 9.437 10.377 0.861 1.00 73.44 C ATOM 99 NH1 ARG A 7 10.533 10.417 1.605 1.00 30.42 N ATOM 100 NH2 ARG A 7 9.386 11.061 -0.275 1.00 1.20 N ATOM 0 H ARG A 7 8.321 3.884 2.352 1.00 40.41 H new ATOM 0 HA ARG A 7 10.517 5.623 3.231 1.00 31.31 H new ATOM 0 HB2 ARG A 7 7.955 6.000 2.037 1.00 50.33 H new ATOM 0 HB3 ARG A 7 7.847 6.657 3.658 1.00 50.33 H new ATOM 0 HG2 ARG A 7 10.152 7.811 3.019 1.00 21.52 H new ATOM 0 HG3 ARG A 7 9.612 7.518 1.378 1.00 21.52 H new ATOM 0 HD2 ARG A 7 7.342 8.554 2.687 1.00 62.41 H new ATOM 0 HD3 ARG A 7 8.676 9.500 3.316 1.00 62.41 H new ATOM 0 HE ARG A 7 7.565 9.643 0.653 1.00 42.53 H new ATOM 0 HH11 ARG A 7 10.576 9.891 2.478 1.00 30.42 H new ATOM 0 HH12 ARG A 7 11.333 10.973 1.305 1.00 30.42 H new ATOM 0 HH21 ARG A 7 8.545 11.031 -0.851 1.00 1.20 H new ATOM 0 HH22 ARG A 7 10.188 11.616 -0.572 1.00 1.20 H new ATOM 114 N GLY A 8 8.455 4.038 5.169 1.00 61.44 N ATOM 115 CA GLY A 8 8.162 3.720 6.554 1.00 1.41 C ATOM 116 C GLY A 8 9.371 3.182 7.294 1.00 52.42 C ATOM 117 O GLY A 8 9.506 3.379 8.502 1.00 71.24 O ATOM 0 H GLY A 8 8.009 3.426 4.486 1.00 61.44 H new ATOM 0 HA2 GLY A 8 7.799 4.615 7.060 1.00 1.41 H new ATOM 0 HA3 GLY A 8 7.359 2.984 6.592 1.00 1.41 H new ATOM 121 N ARG A 9 10.251 2.500 6.569 1.00 42.34 N ATOM 122 CA ARG A 9 11.453 1.930 7.164 1.00 22.43 C ATOM 123 C ARG A 9 12.516 3.003 7.378 1.00 2.24 C ATOM 124 O ARG A 9 13.355 2.891 8.272 1.00 71.21 O ATOM 125 CB ARG A 9 12.010 0.816 6.275 1.00 14.11 C ATOM 126 CG ARG A 9 13.235 0.129 6.855 1.00 43.14 C ATOM 127 CD ARG A 9 13.055 -1.380 6.908 1.00 41.11 C ATOM 128 NE ARG A 9 14.145 -2.036 7.624 1.00 23.45 N ATOM 129 CZ ARG A 9 14.278 -2.009 8.946 1.00 40.41 C ATOM 130 NH1 ARG A 9 13.393 -1.361 9.691 1.00 42.52 N ATOM 131 NH2 ARG A 9 15.297 -2.630 9.525 1.00 63.42 N ATOM 0 H ARG A 9 10.154 2.329 5.568 1.00 42.34 H new ATOM 0 HA ARG A 9 11.183 1.511 8.134 1.00 22.43 H new ATOM 0 HB2 ARG A 9 11.231 0.072 6.109 1.00 14.11 H new ATOM 0 HB3 ARG A 9 12.265 1.233 5.301 1.00 14.11 H new ATOM 0 HG2 ARG A 9 14.109 0.371 6.251 1.00 43.14 H new ATOM 0 HG3 ARG A 9 13.426 0.509 7.859 1.00 43.14 H new ATOM 0 HD2 ARG A 9 12.108 -1.615 7.394 1.00 41.11 H new ATOM 0 HD3 ARG A 9 12.999 -1.774 5.893 1.00 41.11 H new ATOM 0 HE ARG A 9 14.843 -2.543 7.080 1.00 23.45 H new ATOM 0 HH11 ARG A 9 12.608 -0.882 9.250 1.00 42.52 H new ATOM 0 HH12 ARG A 9 13.497 -1.342 10.705 1.00 42.52 H new ATOM 0 HH21 ARG A 9 15.980 -3.129 8.955 1.00 63.42 H new ATOM 0 HH22 ARG A 9 15.397 -2.608 10.540 1.00 63.42 H new ATOM 145 N ALA A 10 12.474 4.043 6.552 1.00 44.11 N ATOM 146 CA ALA A 10 13.432 5.137 6.652 1.00 44.24 C ATOM 147 C ALA A 10 13.475 5.702 8.067 1.00 11.33 C ATOM 148 O ALA A 10 14.519 6.161 8.531 1.00 13.44 O ATOM 149 CB ALA A 10 13.088 6.233 5.654 1.00 71.01 C ATOM 0 H ALA A 10 11.787 4.151 5.806 1.00 44.11 H new ATOM 0 HA ALA A 10 14.421 4.743 6.416 1.00 44.24 H new ATOM 0 HB1 ALA A 10 13.812 7.044 5.740 1.00 71.01 H new ATOM 0 HB2 ALA A 10 13.117 5.827 4.643 1.00 71.01 H new ATOM 0 HB3 ALA A 10 12.089 6.615 5.863 1.00 71.01 H new ATOM 155 N ARG A 11 12.334 5.666 8.748 1.00 3.34 N ATOM 156 CA ARG A 11 12.241 6.177 10.111 1.00 64.02 C ATOM 157 C ARG A 11 13.330 5.573 10.993 1.00 31.21 C ATOM 158 O ARG A 11 14.276 6.256 11.386 1.00 44.43 O ATOM 159 CB ARG A 11 10.863 5.870 10.700 1.00 5.32 C ATOM 160 CG ARG A 11 10.575 6.614 11.994 1.00 24.12 C ATOM 161 CD ARG A 11 9.199 6.268 12.541 1.00 42.11 C ATOM 162 NE ARG A 11 8.131 6.922 11.789 1.00 4.22 N ATOM 163 CZ ARG A 11 6.858 6.920 12.168 1.00 62.10 C ATOM 164 NH1 ARG A 11 6.496 6.302 13.283 1.00 21.55 N ATOM 165 NH2 ARG A 11 5.944 7.538 11.431 1.00 63.35 N ATOM 0 H ARG A 11 11.461 5.289 8.379 1.00 3.34 H new ATOM 0 HA ARG A 11 12.382 7.257 10.078 1.00 64.02 H new ATOM 0 HB2 ARG A 11 10.098 6.125 9.966 1.00 5.32 H new ATOM 0 HB3 ARG A 11 10.785 4.798 10.882 1.00 5.32 H new ATOM 0 HG2 ARG A 11 11.335 6.366 12.735 1.00 24.12 H new ATOM 0 HG3 ARG A 11 10.639 7.688 11.819 1.00 24.12 H new ATOM 0 HD2 ARG A 11 9.057 5.188 12.508 1.00 42.11 H new ATOM 0 HD3 ARG A 11 9.140 6.565 13.588 1.00 42.11 H new ATOM 0 HE ARG A 11 8.376 7.407 10.926 1.00 4.22 H new ATOM 0 HH11 ARG A 11 7.196 5.826 13.853 1.00 21.55 H new ATOM 0 HH12 ARG A 11 5.518 6.302 13.572 1.00 21.55 H new ATOM 0 HH21 ARG A 11 6.219 8.015 10.572 1.00 63.35 H new ATOM 0 HH22 ARG A 11 4.967 7.536 11.723 1.00 63.35 H new ATOM 179 N LEU A 12 13.189 4.289 11.302 1.00 72.52 N ATOM 180 CA LEU A 12 14.160 3.592 12.138 1.00 34.55 C ATOM 181 C LEU A 12 15.560 3.683 11.540 1.00 55.21 C ATOM 182 O LEU A 12 16.557 3.643 12.260 1.00 1.31 O ATOM 183 CB LEU A 12 13.759 2.125 12.305 1.00 32.31 C ATOM 184 CG LEU A 12 12.300 1.866 12.685 1.00 4.43 C ATOM 185 CD1 LEU A 12 12.064 0.382 12.915 1.00 34.10 C ATOM 186 CD2 LEU A 12 11.922 2.667 13.923 1.00 23.53 C ATOM 0 H LEU A 12 12.412 3.709 10.986 1.00 72.52 H new ATOM 0 HA LEU A 12 14.171 4.073 13.116 1.00 34.55 H new ATOM 0 HB2 LEU A 12 13.968 1.604 11.371 1.00 32.31 H new ATOM 0 HB3 LEU A 12 14.397 1.680 13.068 1.00 32.31 H new ATOM 0 HG LEU A 12 11.666 2.190 11.860 1.00 4.43 H new ATOM 0 HD11 LEU A 12 11.021 0.217 13.184 1.00 34.10 H new ATOM 0 HD12 LEU A 12 12.295 -0.169 12.003 1.00 34.10 H new ATOM 0 HD13 LEU A 12 12.707 0.032 13.723 1.00 34.10 H new ATOM 0 HD21 LEU A 12 10.881 2.471 14.179 1.00 23.53 H new ATOM 0 HD22 LEU A 12 12.562 2.374 14.755 1.00 23.53 H new ATOM 0 HD23 LEU A 12 12.052 3.730 13.722 1.00 23.53 H new ATOM 198 N ARG A 13 15.625 3.808 10.218 1.00 4.24 N ATOM 199 CA ARG A 13 16.903 3.907 9.523 1.00 20.21 C ATOM 200 C ARG A 13 17.710 5.096 10.035 1.00 3.20 C ATOM 201 O ARG A 13 18.845 4.941 10.485 1.00 41.20 O ATOM 202 CB ARG A 13 16.679 4.040 8.016 1.00 54.03 C ATOM 203 CG ARG A 13 17.805 3.457 7.178 1.00 3.53 C ATOM 204 CD ARG A 13 19.115 4.191 7.420 1.00 64.13 C ATOM 205 NE ARG A 13 19.902 4.323 6.196 1.00 1.14 N ATOM 206 CZ ARG A 13 20.520 3.306 5.607 1.00 60.25 C ATOM 207 NH1 ARG A 13 20.442 2.088 6.125 1.00 44.00 N ATOM 208 NH2 ARG A 13 21.217 3.506 4.495 1.00 20.42 N ATOM 0 H ARG A 13 14.809 3.843 9.608 1.00 4.24 H new ATOM 0 HA ARG A 13 17.467 2.995 9.721 1.00 20.21 H new ATOM 0 HB2 ARG A 13 15.746 3.543 7.751 1.00 54.03 H new ATOM 0 HB3 ARG A 13 16.561 5.094 7.767 1.00 54.03 H new ATOM 0 HG2 ARG A 13 17.929 2.401 7.417 1.00 3.53 H new ATOM 0 HG3 ARG A 13 17.543 3.517 6.122 1.00 3.53 H new ATOM 0 HD2 ARG A 13 18.906 5.181 7.826 1.00 64.13 H new ATOM 0 HD3 ARG A 13 19.698 3.656 8.170 1.00 64.13 H new ATOM 0 HE ARG A 13 19.981 5.247 5.771 1.00 1.14 H new ATOM 0 HH11 ARG A 13 19.906 1.930 6.978 1.00 44.00 H new ATOM 0 HH12 ARG A 13 20.918 1.309 5.670 1.00 44.00 H new ATOM 0 HH21 ARG A 13 21.278 4.441 4.093 1.00 20.42 H new ATOM 0 HH22 ARG A 13 21.692 2.724 4.043 1.00 20.42 H new ATOM 222 N ALA A 14 17.117 6.283 9.962 1.00 34.02 N ATOM 223 CA ALA A 14 17.779 7.498 10.419 1.00 4.03 C ATOM 224 C ALA A 14 18.195 7.380 11.882 1.00 64.54 C ATOM 225 O ALA A 14 19.246 7.882 12.281 1.00 20.43 O ATOM 226 CB ALA A 14 16.869 8.701 10.223 1.00 1.45 C ATOM 0 H ALA A 14 16.178 6.429 9.590 1.00 34.02 H new ATOM 0 HA ALA A 14 18.680 7.637 9.822 1.00 4.03 H new ATOM 0 HB1 ALA A 14 17.377 9.601 10.569 1.00 1.45 H new ATOM 0 HB2 ALA A 14 16.626 8.805 9.166 1.00 1.45 H new ATOM 0 HB3 ALA A 14 15.951 8.560 10.794 1.00 1.45 H new ATOM 232 N VAL A 15 17.364 6.713 12.676 1.00 23.24 N ATOM 233 CA VAL A 15 17.646 6.528 14.095 1.00 43.11 C ATOM 234 C VAL A 15 18.840 5.602 14.302 1.00 54.10 C ATOM 235 O VAL A 15 19.707 5.867 15.133 1.00 20.43 O ATOM 236 CB VAL A 15 16.427 5.951 14.839 1.00 65.10 C ATOM 237 CG1 VAL A 15 16.733 5.789 16.320 1.00 25.41 C ATOM 238 CG2 VAL A 15 15.209 6.837 14.632 1.00 54.31 C ATOM 0 H VAL A 15 16.490 6.292 12.361 1.00 23.24 H new ATOM 0 HA VAL A 15 17.878 7.512 14.503 1.00 43.11 H new ATOM 0 HB VAL A 15 16.205 4.966 14.429 1.00 65.10 H new ATOM 0 HG11 VAL A 15 15.860 5.380 16.829 1.00 25.41 H new ATOM 0 HG12 VAL A 15 17.577 5.111 16.445 1.00 25.41 H new ATOM 0 HG13 VAL A 15 16.981 6.760 16.749 1.00 25.41 H new ATOM 0 HG21 VAL A 15 14.357 6.414 15.165 1.00 54.31 H new ATOM 0 HG22 VAL A 15 15.417 7.836 15.015 1.00 54.31 H new ATOM 0 HG23 VAL A 15 14.979 6.896 13.568 1.00 54.31 H new ATOM 248 N GLY A 16 18.877 4.514 13.539 1.00 41.04 N ATOM 249 CA GLY A 16 19.969 3.565 13.653 1.00 33.32 C ATOM 250 C GLY A 16 21.303 4.164 13.254 1.00 55.11 C ATOM 251 O GLY A 16 22.356 3.691 13.680 1.00 74.34 O ATOM 0 H GLY A 16 18.170 4.273 12.844 1.00 41.04 H new ATOM 0 HA2 GLY A 16 20.028 3.206 14.681 1.00 33.32 H new ATOM 0 HA3 GLY A 16 19.761 2.699 13.025 1.00 33.32 H new ATOM 255 N ALA A 17 21.258 5.208 12.432 1.00 23.15 N ATOM 256 CA ALA A 17 22.472 5.873 11.976 1.00 65.41 C ATOM 257 C ALA A 17 23.139 6.639 13.113 1.00 43.41 C ATOM 258 O ALA A 17 24.247 6.304 13.534 1.00 14.14 O ATOM 259 CB ALA A 17 22.158 6.809 10.818 1.00 22.24 C ATOM 0 H ALA A 17 20.394 5.611 12.069 1.00 23.15 H new ATOM 0 HA ALA A 17 23.168 5.108 11.632 1.00 65.41 H new ATOM 0 HB1 ALA A 17 23.074 7.299 10.488 1.00 22.24 H new ATOM 0 HB2 ALA A 17 21.734 6.237 9.993 1.00 22.24 H new ATOM 0 HB3 ALA A 17 21.441 7.562 11.143 1.00 22.24 H new ATOM 265 N ILE A 18 22.459 7.670 13.604 1.00 20.42 N ATOM 266 CA ILE A 18 22.986 8.483 14.693 1.00 43.23 C ATOM 267 C ILE A 18 23.265 7.634 15.928 1.00 12.35 C ATOM 268 O ILE A 18 23.435 8.158 17.029 1.00 3.33 O ATOM 269 CB ILE A 18 22.014 9.616 15.071 1.00 41.35 C ATOM 270 CG1 ILE A 18 20.598 9.065 15.250 1.00 63.50 C ATOM 271 CG2 ILE A 18 22.033 10.706 14.009 1.00 0.33 C ATOM 272 CD1 ILE A 18 19.785 9.812 16.283 1.00 30.14 C ATOM 0 H ILE A 18 21.542 7.962 13.265 1.00 20.42 H new ATOM 0 HA ILE A 18 23.919 8.920 14.337 1.00 43.23 H new ATOM 0 HB ILE A 18 22.337 10.051 16.017 1.00 41.35 H new ATOM 0 HG12 ILE A 18 20.078 9.104 14.293 1.00 63.50 H new ATOM 0 HG13 ILE A 18 20.659 8.015 15.537 1.00 63.50 H new ATOM 0 HG21 ILE A 18 21.341 11.500 14.290 1.00 0.33 H new ATOM 0 HG22 ILE A 18 23.040 11.115 13.925 1.00 0.33 H new ATOM 0 HG23 ILE A 18 21.732 10.285 13.050 1.00 0.33 H new ATOM 0 HD11 ILE A 18 18.793 9.367 16.357 1.00 30.14 H new ATOM 0 HD12 ILE A 18 20.283 9.752 17.251 1.00 30.14 H new ATOM 0 HD13 ILE A 18 19.693 10.857 15.987 1.00 30.14 H new TER 284 ILE A 18