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+ 147:sc= 0.0358 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.033 0.134 0.144 1.00 22.45 N ATOM 2 CA ASP A 1 1.768 -0.063 -1.100 1.00 30.43 C ATOM 3 C ASP A 1 3.244 -0.333 -0.822 1.00 74.15 C ATOM 4 O ASP A 1 3.764 -0.029 0.251 1.00 24.50 O ATOM 5 CB ASP A 1 1.622 1.162 -2.003 1.00 13.21 C ATOM 6 CG ASP A 1 0.596 0.954 -3.099 1.00 54.23 C ATOM 7 OD1 ASP A 1 -0.255 0.052 -2.952 1.00 0.11 O ATOM 8 OD2 ASP A 1 0.644 1.693 -4.105 1.00 54.03 O ATOM 0 H1 ASP A 1 0.265 0.818 -0.011 1.00 22.45 H new ATOM 0 H2 ASP A 1 0.631 -0.773 0.457 1.00 22.45 H new ATOM 0 H3 ASP A 1 1.678 0.497 0.875 1.00 22.45 H new ATOM 0 HA ASP A 1 1.348 -0.931 -1.608 1.00 30.43 H new ATOM 0 HB2 ASP A 1 1.335 2.023 -1.399 1.00 13.21 H new ATOM 0 HB3 ASP A 1 2.587 1.396 -2.452 1.00 13.21 H new ATOM 13 N PRO A 2 3.935 -0.918 -1.812 1.00 33.30 N ATOM 14 CA PRO A 2 5.360 -1.242 -1.698 1.00 72.51 C ATOM 15 C PRO A 2 6.239 0.004 -1.689 1.00 32.53 C ATOM 16 O PRO A 2 7.365 -0.024 -1.193 1.00 3.21 O ATOM 17 CB PRO A 2 5.634 -2.081 -2.949 1.00 51.11 C ATOM 18 CG PRO A 2 4.598 -1.649 -3.929 1.00 30.32 C ATOM 19 CD PRO A 2 3.378 -1.308 -3.118 1.00 42.04 C ATOM 0 HA PRO A 2 5.588 -1.757 -0.765 1.00 72.51 H new ATOM 0 HB2 PRO A 2 6.639 -1.904 -3.332 1.00 51.11 H new ATOM 0 HB3 PRO A 2 5.557 -3.147 -2.735 1.00 51.11 H new ATOM 0 HG2 PRO A 2 4.939 -0.787 -4.503 1.00 30.32 H new ATOM 0 HG3 PRO A 2 4.382 -2.443 -4.644 1.00 30.32 H new ATOM 0 HD2 PRO A 2 2.809 -0.496 -3.571 1.00 42.04 H new ATOM 0 HD3 PRO A 2 2.704 -2.160 -3.029 1.00 42.04 H new ATOM 27 N ARG A 3 5.717 1.095 -2.239 1.00 74.44 N ATOM 28 CA ARG A 3 6.455 2.351 -2.295 1.00 32.43 C ATOM 29 C ARG A 3 6.182 3.197 -1.054 1.00 62.54 C ATOM 30 O ARG A 3 6.771 4.263 -0.877 1.00 4.21 O ATOM 31 CB ARG A 3 6.076 3.134 -3.553 1.00 3.21 C ATOM 32 CG ARG A 3 6.361 2.386 -4.845 1.00 43.20 C ATOM 33 CD ARG A 3 7.066 3.274 -5.859 1.00 23.13 C ATOM 34 NE ARG A 3 6.345 4.523 -6.087 1.00 44.30 N ATOM 35 CZ ARG A 3 6.707 5.426 -6.992 1.00 61.43 C ATOM 36 NH1 ARG A 3 7.775 5.218 -7.750 1.00 72.34 N ATOM 37 NH2 ARG A 3 6.000 6.538 -7.141 1.00 52.41 N ATOM 0 H ARG A 3 4.785 1.135 -2.652 1.00 74.44 H new ATOM 0 HA ARG A 3 7.519 2.118 -2.328 1.00 32.43 H new ATOM 0 HB2 ARG A 3 5.015 3.380 -3.512 1.00 3.21 H new ATOM 0 HB3 ARG A 3 6.622 4.078 -3.561 1.00 3.21 H new ATOM 0 HG2 ARG A 3 6.978 1.513 -4.633 1.00 43.20 H new ATOM 0 HG3 ARG A 3 5.426 2.020 -5.269 1.00 43.20 H new ATOM 0 HD2 ARG A 3 8.074 3.496 -5.508 1.00 23.13 H new ATOM 0 HD3 ARG A 3 7.168 2.737 -6.802 1.00 23.13 H new ATOM 0 HE ARG A 3 5.518 4.713 -5.521 1.00 44.30 H new ATOM 0 HH11 ARG A 3 8.321 4.363 -7.639 1.00 72.34 H new ATOM 0 HH12 ARG A 3 8.051 5.913 -8.444 1.00 72.34 H new ATOM 0 HH21 ARG A 3 5.177 6.701 -6.560 1.00 52.41 H new ATOM 0 HH22 ARG A 3 6.279 7.230 -7.836 1.00 52.41 H new ATOM 51 N ILE A 4 5.286 2.714 -0.201 1.00 20.45 N ATOM 52 CA ILE A 4 4.936 3.425 1.023 1.00 43.04 C ATOM 53 C ILE A 4 5.667 2.840 2.227 1.00 54.23 C ATOM 54 O ILE A 4 5.897 3.529 3.220 1.00 20.33 O ATOM 55 CB ILE A 4 3.419 3.381 1.285 1.00 24.04 C ATOM 56 CG1 ILE A 4 2.665 4.108 0.170 1.00 22.21 C ATOM 57 CG2 ILE A 4 3.098 3.998 2.639 1.00 61.44 C ATOM 58 CD1 ILE A 4 2.992 5.582 0.081 1.00 12.11 C ATOM 0 H ILE A 4 4.789 1.833 -0.334 1.00 20.45 H new ATOM 0 HA ILE A 4 5.242 4.462 0.885 1.00 43.04 H new ATOM 0 HB ILE A 4 3.097 2.340 1.296 1.00 24.04 H new ATOM 0 HG12 ILE A 4 2.898 3.634 -0.784 1.00 22.21 H new ATOM 0 HG13 ILE A 4 1.593 3.991 0.331 1.00 22.21 H new ATOM 0 HG21 ILE A 4 2.022 3.960 2.810 1.00 61.44 H new ATOM 0 HG22 ILE A 4 3.610 3.441 3.423 1.00 61.44 H new ATOM 0 HG23 ILE A 4 3.431 5.036 2.654 1.00 61.44 H new ATOM 0 HD11 ILE A 4 2.421 6.033 -0.731 1.00 12.11 H new ATOM 0 HD12 ILE A 4 2.733 6.070 1.021 1.00 12.11 H new ATOM 0 HD13 ILE A 4 4.058 5.707 -0.111 1.00 12.11 H new ATOM 70 N ALA A 5 6.030 1.566 2.130 1.00 70.54 N ATOM 71 CA ALA A 5 6.738 0.889 3.209 1.00 20.31 C ATOM 72 C ALA A 5 8.235 1.169 3.144 1.00 4.42 C ATOM 73 O ALA A 5 8.915 1.203 4.169 1.00 22.25 O ATOM 74 CB ALA A 5 6.477 -0.609 3.154 1.00 61.34 C ATOM 0 H ALA A 5 5.845 0.981 1.315 1.00 70.54 H new ATOM 0 HA ALA A 5 6.363 1.278 4.156 1.00 20.31 H new ATOM 0 HB1 ALA A 5 7.012 -1.102 3.966 1.00 61.34 H new ATOM 0 HB2 ALA A 5 5.408 -0.796 3.258 1.00 61.34 H new ATOM 0 HB3 ALA A 5 6.823 -1.004 2.199 1.00 61.34 H new ATOM 80 N ALA A 6 8.743 1.370 1.933 1.00 42.14 N ATOM 81 CA ALA A 6 10.160 1.649 1.735 1.00 41.33 C ATOM 82 C ALA A 6 10.591 2.885 2.518 1.00 72.31 C ATOM 83 O ALA A 6 11.765 3.040 2.855 1.00 72.43 O ATOM 84 CB ALA A 6 10.461 1.829 0.254 1.00 12.21 C ATOM 0 H ALA A 6 8.194 1.345 1.074 1.00 42.14 H new ATOM 0 HA ALA A 6 10.728 0.797 2.109 1.00 41.33 H new ATOM 0 HB1 ALA A 6 11.523 2.037 0.121 1.00 12.21 H new ATOM 0 HB2 ALA A 6 10.199 0.918 -0.284 1.00 12.21 H new ATOM 0 HB3 ALA A 6 9.877 2.662 -0.137 1.00 12.21 H new ATOM 90 N ARG A 7 9.634 3.762 2.804 1.00 20.40 N ATOM 91 CA ARG A 7 9.916 4.985 3.546 1.00 35.51 C ATOM 92 C ARG A 7 9.635 4.795 5.034 1.00 72.42 C ATOM 93 O ARG A 7 10.201 5.490 5.877 1.00 72.45 O ATOM 94 CB ARG A 7 9.076 6.142 3.001 1.00 31.54 C ATOM 95 CG ARG A 7 9.897 7.361 2.616 1.00 11.20 C ATOM 96 CD ARG A 7 9.033 8.610 2.532 1.00 43.14 C ATOM 97 NE ARG A 7 8.640 8.912 1.158 1.00 73.51 N ATOM 98 CZ ARG A 7 7.719 9.814 0.839 1.00 51.15 C ATOM 99 NH1 ARG A 7 7.100 10.500 1.790 1.00 45.34 N ATOM 100 NH2 ARG A 7 7.415 10.032 -0.435 1.00 4.13 N ATOM 0 H ARG A 7 8.657 3.648 2.533 1.00 20.40 H new ATOM 0 HA ARG A 7 10.973 5.221 3.421 1.00 35.51 H new ATOM 0 HB2 ARG A 7 8.521 5.798 2.128 1.00 31.54 H new ATOM 0 HB3 ARG A 7 8.341 6.432 3.752 1.00 31.54 H new ATOM 0 HG2 ARG A 7 10.689 7.514 3.349 1.00 11.20 H new ATOM 0 HG3 ARG A 7 10.381 7.187 1.655 1.00 11.20 H new ATOM 0 HD2 ARG A 7 8.141 8.475 3.143 1.00 43.14 H new ATOM 0 HD3 ARG A 7 9.579 9.457 2.947 1.00 43.14 H new ATOM 0 HE ARG A 7 9.098 8.402 0.402 1.00 73.51 H new ATOM 0 HH11 ARG A 7 7.331 10.336 2.770 1.00 45.34 H new ATOM 0 HH12 ARG A 7 6.393 11.192 1.542 1.00 45.34 H new ATOM 0 HH21 ARG A 7 7.889 9.506 -1.170 1.00 4.13 H new ATOM 0 HH22 ARG A 7 6.707 10.725 -0.679 1.00 4.13 H new ATOM 114 N GLY A 8 8.756 3.848 5.349 1.00 32.10 N ATOM 115 CA GLY A 8 8.415 3.584 6.735 1.00 53.03 C ATOM 116 C GLY A 8 9.563 2.966 7.507 1.00 62.42 C ATOM 117 O GLY A 8 9.695 3.178 8.712 1.00 20.33 O ATOM 0 H GLY A 8 8.274 3.259 4.669 1.00 32.10 H new ATOM 0 HA2 GLY A 8 8.117 4.516 7.216 1.00 53.03 H new ATOM 0 HA3 GLY A 8 7.554 2.916 6.773 1.00 53.03 H new ATOM 121 N ARG A 9 10.396 2.197 6.812 1.00 54.22 N ATOM 122 CA ARG A 9 11.537 1.544 7.441 1.00 60.54 C ATOM 123 C ARG A 9 12.688 2.526 7.634 1.00 41.44 C ATOM 124 O ARG A 9 13.506 2.370 8.540 1.00 15.01 O ATOM 125 CB ARG A 9 12.002 0.357 6.595 1.00 60.25 C ATOM 126 CG ARG A 9 13.113 -0.454 7.241 1.00 2.02 C ATOM 127 CD ARG A 9 14.422 -0.311 6.481 1.00 62.15 C ATOM 128 NE ARG A 9 15.494 -1.098 7.084 1.00 64.14 N ATOM 129 CZ ARG A 9 15.651 -2.402 6.884 1.00 75.12 C ATOM 130 NH1 ARG A 9 14.808 -3.062 6.101 1.00 43.34 N ATOM 131 NH2 ARG A 9 16.651 -3.049 7.468 1.00 42.22 N ATOM 0 H ARG A 9 10.301 2.011 5.813 1.00 54.22 H new ATOM 0 HA ARG A 9 11.222 1.183 8.420 1.00 60.54 H new ATOM 0 HB2 ARG A 9 11.151 -0.297 6.403 1.00 60.25 H new ATOM 0 HB3 ARG A 9 12.347 0.724 5.628 1.00 60.25 H new ATOM 0 HG2 ARG A 9 13.252 -0.127 8.271 1.00 2.02 H new ATOM 0 HG3 ARG A 9 12.825 -1.505 7.276 1.00 2.02 H new ATOM 0 HD2 ARG A 9 14.278 -0.627 5.448 1.00 62.15 H new ATOM 0 HD3 ARG A 9 14.713 0.739 6.456 1.00 62.15 H new ATOM 0 HE ARG A 9 16.159 -0.620 7.692 1.00 64.14 H new ATOM 0 HH11 ARG A 9 14.037 -2.568 5.651 1.00 43.34 H new ATOM 0 HH12 ARG A 9 14.931 -4.063 5.949 1.00 43.34 H new ATOM 0 HH21 ARG A 9 17.301 -2.545 8.072 1.00 42.22 H new ATOM 0 HH22 ARG A 9 16.770 -4.050 7.313 1.00 42.22 H new ATOM 145 N ALA A 10 12.745 3.539 6.774 1.00 23.24 N ATOM 146 CA ALA A 10 13.795 4.548 6.851 1.00 34.52 C ATOM 147 C ALA A 10 13.799 5.232 8.214 1.00 41.43 C ATOM 148 O ALA A 10 14.839 5.696 8.682 1.00 12.33 O ATOM 149 CB ALA A 10 13.621 5.575 5.742 1.00 21.05 C ATOM 0 H ALA A 10 12.077 3.682 6.017 1.00 23.24 H new ATOM 0 HA ALA A 10 14.756 4.050 6.722 1.00 34.52 H new ATOM 0 HB1 ALA A 10 14.411 6.322 5.811 1.00 21.05 H new ATOM 0 HB2 ALA A 10 13.676 5.078 4.774 1.00 21.05 H new ATOM 0 HB3 ALA A 10 12.651 6.062 5.846 1.00 21.05 H new ATOM 155 N ARG A 11 12.631 5.293 8.844 1.00 32.23 N ATOM 156 CA ARG A 11 12.500 5.923 10.152 1.00 4.14 C ATOM 157 C ARG A 11 13.529 5.363 11.131 1.00 41.44 C ATOM 158 O ARG A 11 14.483 6.048 11.505 1.00 73.45 O ATOM 159 CB ARG A 11 11.089 5.714 10.705 1.00 62.24 C ATOM 160 CG ARG A 11 10.775 6.576 11.916 1.00 1.31 C ATOM 161 CD ARG A 11 9.366 6.324 12.429 1.00 11.31 C ATOM 162 NE ARG A 11 8.361 7.028 11.637 1.00 70.24 N ATOM 163 CZ ARG A 11 7.058 6.780 11.715 1.00 42.35 C ATOM 164 NH1 ARG A 11 6.605 5.852 12.545 1.00 20.33 N ATOM 165 NH2 ARG A 11 6.206 7.463 10.961 1.00 73.23 N ATOM 0 H ARG A 11 11.761 4.914 8.470 1.00 32.23 H new ATOM 0 HA ARG A 11 12.681 6.991 10.032 1.00 4.14 H new ATOM 0 HB2 ARG A 11 10.365 5.929 9.919 1.00 62.24 H new ATOM 0 HB3 ARG A 11 10.965 4.665 10.975 1.00 62.24 H new ATOM 0 HG2 ARG A 11 11.494 6.368 12.708 1.00 1.31 H new ATOM 0 HG3 ARG A 11 10.885 7.628 11.653 1.00 1.31 H new ATOM 0 HD2 ARG A 11 9.159 5.254 12.409 1.00 11.31 H new ATOM 0 HD3 ARG A 11 9.296 6.643 13.469 1.00 11.31 H new ATOM 0 HE ARG A 11 8.677 7.749 10.989 1.00 70.24 H new ATOM 0 HH11 ARG A 11 7.257 5.326 13.126 1.00 20.33 H new ATOM 0 HH12 ARG A 11 5.604 5.664 12.603 1.00 20.33 H new ATOM 0 HH21 ARG A 11 6.551 8.179 10.321 1.00 73.23 H new ATOM 0 HH22 ARG A 11 5.206 7.272 11.021 1.00 73.23 H new ATOM 179 N LEU A 12 13.329 4.116 11.542 1.00 41.12 N ATOM 180 CA LEU A 12 14.239 3.464 12.477 1.00 31.32 C ATOM 181 C LEU A 12 15.662 3.443 11.928 1.00 11.43 C ATOM 182 O LEU A 12 16.631 3.456 12.688 1.00 71.24 O ATOM 183 CB LEU A 12 13.770 2.036 12.763 1.00 0.15 C ATOM 184 CG LEU A 12 12.363 1.896 13.346 1.00 23.21 C ATOM 185 CD1 LEU A 12 12.056 0.438 13.654 1.00 51.53 C ATOM 186 CD2 LEU A 12 12.217 2.749 14.597 1.00 13.34 C ATOM 0 H LEU A 12 12.545 3.536 11.243 1.00 41.12 H new ATOM 0 HA LEU A 12 14.236 4.035 13.406 1.00 31.32 H new ATOM 0 HB2 LEU A 12 13.815 1.467 11.834 1.00 0.15 H new ATOM 0 HB3 LEU A 12 14.476 1.575 13.454 1.00 0.15 H new ATOM 0 HG LEU A 12 11.646 2.249 12.604 1.00 23.21 H new ATOM 0 HD11 LEU A 12 11.051 0.357 14.068 1.00 51.53 H new ATOM 0 HD12 LEU A 12 12.119 -0.149 12.737 1.00 51.53 H new ATOM 0 HD13 LEU A 12 12.778 0.059 14.378 1.00 51.53 H new ATOM 0 HD21 LEU A 12 11.210 2.637 14.998 1.00 13.34 H new ATOM 0 HD22 LEU A 12 12.943 2.427 15.344 1.00 13.34 H new ATOM 0 HD23 LEU A 12 12.394 3.795 14.347 1.00 13.34 H new ATOM 198 N ARG A 13 15.780 3.414 10.605 1.00 53.22 N ATOM 199 CA ARG A 13 17.084 3.393 9.954 1.00 2.42 C ATOM 200 C ARG A 13 17.914 4.608 10.360 1.00 55.41 C ATOM 201 O ARG A 13 19.044 4.473 10.827 1.00 70.22 O ATOM 202 CB ARG A 13 16.919 3.360 8.434 1.00 61.13 C ATOM 203 CG ARG A 13 18.054 2.651 7.713 1.00 3.13 C ATOM 204 CD ARG A 13 19.380 3.367 7.922 1.00 54.01 C ATOM 205 NE ARG A 13 20.255 3.247 6.759 1.00 3.33 N ATOM 206 CZ ARG A 13 20.894 2.129 6.432 1.00 2.45 C ATOM 207 NH1 ARG A 13 20.755 1.041 7.176 1.00 22.24 N ATOM 208 NH2 ARG A 13 21.674 2.099 5.359 1.00 34.10 N ATOM 0 H ARG A 13 14.988 3.405 9.962 1.00 53.22 H new ATOM 0 HA ARG A 13 17.608 2.493 10.275 1.00 2.42 H new ATOM 0 HB2 ARG A 13 15.979 2.865 8.190 1.00 61.13 H new ATOM 0 HB3 ARG A 13 16.846 4.382 8.063 1.00 61.13 H new ATOM 0 HG2 ARG A 13 18.132 1.626 8.074 1.00 3.13 H new ATOM 0 HG3 ARG A 13 17.832 2.597 6.647 1.00 3.13 H new ATOM 0 HD2 ARG A 13 19.194 4.421 8.129 1.00 54.01 H new ATOM 0 HD3 ARG A 13 19.881 2.954 8.797 1.00 54.01 H new ATOM 0 HE ARG A 13 20.383 4.066 6.165 1.00 3.33 H new ATOM 0 HH11 ARG A 13 20.156 1.061 8.002 1.00 22.24 H new ATOM 0 HH12 ARG A 13 21.247 0.184 6.923 1.00 22.24 H new ATOM 0 HH21 ARG A 13 21.783 2.935 4.785 1.00 34.10 H new ATOM 0 HH22 ARG A 13 22.164 1.240 5.109 1.00 34.10 H new ATOM 222 N ALA A 14 17.344 5.795 10.177 1.00 35.05 N ATOM 223 CA ALA A 14 18.029 7.033 10.526 1.00 40.34 C ATOM 224 C ALA A 14 18.210 7.155 12.035 1.00 51.11 C ATOM 225 O ALA A 14 19.317 7.387 12.521 1.00 51.11 O ATOM 226 CB ALA A 14 17.262 8.231 9.986 1.00 53.13 C ATOM 0 H ALA A 14 16.410 5.925 9.789 1.00 35.05 H new ATOM 0 HA ALA A 14 19.018 7.012 10.069 1.00 40.34 H new ATOM 0 HB1 ALA A 14 17.785 9.149 10.254 1.00 53.13 H new ATOM 0 HB2 ALA A 14 17.190 8.158 8.901 1.00 53.13 H new ATOM 0 HB3 ALA A 14 16.260 8.246 10.416 1.00 53.13 H new ATOM 232 N VAL A 15 17.115 6.998 12.772 1.00 30.11 N ATOM 233 CA VAL A 15 17.153 7.090 14.227 1.00 60.13 C ATOM 234 C VAL A 15 18.167 6.114 14.813 1.00 73.42 C ATOM 235 O VAL A 15 18.723 6.349 15.884 1.00 4.23 O ATOM 236 CB VAL A 15 15.770 6.809 14.843 1.00 31.52 C ATOM 237 CG1 VAL A 15 15.837 6.881 16.361 1.00 11.41 C ATOM 238 CG2 VAL A 15 14.736 7.783 14.299 1.00 4.35 C ATOM 0 H VAL A 15 16.191 6.807 12.386 1.00 30.11 H new ATOM 0 HA VAL A 15 17.451 8.109 14.472 1.00 60.13 H new ATOM 0 HB VAL A 15 15.466 5.800 14.564 1.00 31.52 H new ATOM 0 HG11 VAL A 15 14.851 6.680 16.779 1.00 11.41 H new ATOM 0 HG12 VAL A 15 16.545 6.139 16.730 1.00 11.41 H new ATOM 0 HG13 VAL A 15 16.163 7.876 16.664 1.00 11.41 H new ATOM 0 HG21 VAL A 15 13.765 7.569 14.745 1.00 4.35 H new ATOM 0 HG22 VAL A 15 15.032 8.803 14.545 1.00 4.35 H new ATOM 0 HG23 VAL A 15 14.669 7.676 13.216 1.00 4.35 H new ATOM 248 N GLY A 16 18.402 5.015 14.101 1.00 3.34 N ATOM 249 CA GLY A 16 19.350 4.019 14.567 1.00 55.14 C ATOM 250 C GLY A 16 20.758 4.567 14.681 1.00 0.43 C ATOM 251 O GLY A 16 21.386 4.469 15.735 1.00 33.52 O ATOM 0 H GLY A 16 17.953 4.797 13.211 1.00 3.34 H new ATOM 0 HA2 GLY A 16 19.030 3.644 15.539 1.00 55.14 H new ATOM 0 HA3 GLY A 16 19.348 3.171 13.882 1.00 55.14 H new ATOM 255 N ALA A 17 21.257 5.146 13.594 1.00 74.34 N ATOM 256 CA ALA A 17 22.600 5.712 13.577 1.00 73.10 C ATOM 257 C ALA A 17 22.663 7.000 14.391 1.00 54.15 C ATOM 258 O ALA A 17 23.624 7.236 15.123 1.00 40.43 O ATOM 259 CB ALA A 17 23.047 5.967 12.145 1.00 2.13 C ATOM 0 H ALA A 17 20.751 5.235 12.713 1.00 74.34 H new ATOM 0 HA ALA A 17 23.278 4.991 14.034 1.00 73.10 H new ATOM 0 HB1 ALA A 17 24.052 6.390 12.147 1.00 2.13 H new ATOM 0 HB2 ALA A 17 23.050 5.028 11.592 1.00 2.13 H new ATOM 0 HB3 ALA A 17 22.360 6.666 11.669 1.00 2.13 H new ATOM 265 N ILE A 18 21.633 7.830 14.257 1.00 62.42 N ATOM 266 CA ILE A 18 21.572 9.094 14.980 1.00 24.52 C ATOM 267 C ILE A 18 21.101 8.884 16.415 1.00 22.52 C ATOM 268 O ILE A 18 21.535 9.583 17.331 1.00 74.10 O ATOM 269 CB ILE A 18 20.632 10.096 14.285 1.00 63.45 C ATOM 270 CG1 ILE A 18 21.086 10.338 12.844 1.00 42.43 C ATOM 271 CG2 ILE A 18 20.587 11.404 15.059 1.00 53.41 C ATOM 272 CD1 ILE A 18 20.046 11.032 11.991 1.00 24.43 C ATOM 0 H ILE A 18 20.830 7.649 13.655 1.00 62.42 H new ATOM 0 HA ILE A 18 22.583 9.502 14.987 1.00 24.52 H new ATOM 0 HB ILE A 18 19.627 9.675 14.264 1.00 63.45 H new ATOM 0 HG12 ILE A 18 21.996 10.939 12.854 1.00 42.43 H new ATOM 0 HG13 ILE A 18 21.340 9.382 12.386 1.00 42.43 H new ATOM 0 HG21 ILE A 18 19.918 12.102 14.555 1.00 53.41 H new ATOM 0 HG22 ILE A 18 20.222 11.217 16.069 1.00 53.41 H new ATOM 0 HG23 ILE A 18 21.588 11.832 15.108 1.00 53.41 H new ATOM 0 HD11 ILE A 18 20.436 11.171 10.983 1.00 24.43 H new ATOM 0 HD12 ILE A 18 19.143 10.422 11.950 1.00 24.43 H new ATOM 0 HD13 ILE A 18 19.809 12.003 12.425 1.00 24.43 H new TER 284 ILE A 18