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+ 143:sc= 0.0567 (180deg=-0.308) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.848 -0.234 -0.125 1.00 54.31 N ATOM 2 CA ASP A 1 1.630 -0.367 -1.348 1.00 45.43 C ATOM 3 C ASP A 1 3.113 -0.534 -1.029 1.00 52.12 C ATOM 4 O ASP A 1 3.579 -0.204 0.062 1.00 62.25 O ATOM 5 CB ASP A 1 1.424 0.854 -2.247 1.00 30.15 C ATOM 6 CG ASP A 1 0.327 0.640 -3.271 1.00 64.22 C ATOM 7 OD1 ASP A 1 -0.858 0.638 -2.879 1.00 51.34 O ATOM 8 OD2 ASP A 1 0.655 0.473 -4.465 1.00 32.20 O ATOM 0 H1 ASP A 1 0.078 0.448 -0.278 1.00 54.31 H new ATOM 0 H2 ASP A 1 0.447 -1.158 0.133 1.00 54.31 H new ATOM 0 H3 ASP A 1 1.461 0.104 0.644 1.00 54.31 H new ATOM 0 HA ASP A 1 1.287 -1.258 -1.874 1.00 45.43 H new ATOM 0 HB2 ASP A 1 1.178 1.718 -1.630 1.00 30.15 H new ATOM 0 HB3 ASP A 1 2.357 1.085 -2.761 1.00 30.15 H new ATOM 13 N PRO A 2 3.872 -1.059 -2.002 1.00 22.51 N ATOM 14 CA PRO A 2 5.313 -1.283 -1.848 1.00 32.10 C ATOM 15 C PRO A 2 6.101 0.022 -1.803 1.00 75.25 C ATOM 16 O PRO A 2 7.244 0.052 -1.349 1.00 1.24 O ATOM 17 CB PRO A 2 5.682 -2.088 -3.096 1.00 61.43 C ATOM 18 CG PRO A 2 4.647 -1.722 -4.103 1.00 62.03 C ATOM 19 CD PRO A 2 3.383 -1.475 -3.327 1.00 61.41 C ATOM 0 HA PRO A 2 5.549 -1.790 -0.912 1.00 32.10 H new ATOM 0 HB2 PRO A 2 6.683 -1.837 -3.448 1.00 61.43 H new ATOM 0 HB3 PRO A 2 5.675 -3.159 -2.893 1.00 61.43 H new ATOM 0 HG2 PRO A 2 4.942 -0.833 -4.661 1.00 62.03 H new ATOM 0 HG3 PRO A 2 4.509 -2.523 -4.829 1.00 62.03 H new ATOM 0 HD2 PRO A 2 2.771 -0.701 -3.791 1.00 61.41 H new ATOM 0 HD3 PRO A 2 2.768 -2.373 -3.265 1.00 61.41 H new ATOM 27 N ARG A 3 5.481 1.098 -2.278 1.00 64.20 N ATOM 28 CA ARG A 3 6.126 2.406 -2.293 1.00 33.52 C ATOM 29 C ARG A 3 5.841 3.166 -1.001 1.00 51.52 C ATOM 30 O ARG A 3 6.359 4.263 -0.788 1.00 51.24 O ATOM 31 CB ARG A 3 5.645 3.221 -3.494 1.00 53.14 C ATOM 32 CG ARG A 3 5.933 2.561 -4.833 1.00 1.30 C ATOM 33 CD ARG A 3 6.770 3.461 -5.729 1.00 0.13 C ATOM 34 NE ARG A 3 8.025 3.853 -5.092 1.00 55.10 N ATOM 35 CZ ARG A 3 8.971 4.556 -5.704 1.00 40.10 C ATOM 36 NH1 ARG A 3 8.806 4.942 -6.962 1.00 10.55 N ATOM 37 NH2 ARG A 3 10.085 4.874 -5.058 1.00 4.33 N ATOM 0 H ARG A 3 4.534 1.090 -2.657 1.00 64.20 H new ATOM 0 HA ARG A 3 7.202 2.253 -2.375 1.00 33.52 H new ATOM 0 HB2 ARG A 3 4.571 3.386 -3.404 1.00 53.14 H new ATOM 0 HB3 ARG A 3 6.122 4.201 -3.472 1.00 53.14 H new ATOM 0 HG2 ARG A 3 6.457 1.619 -4.670 1.00 1.30 H new ATOM 0 HG3 ARG A 3 4.994 2.322 -5.331 1.00 1.30 H new ATOM 0 HD2 ARG A 3 6.984 2.943 -6.664 1.00 0.13 H new ATOM 0 HD3 ARG A 3 6.198 4.353 -5.982 1.00 0.13 H new ATOM 0 HE ARG A 3 8.183 3.571 -4.124 1.00 55.10 H new ATOM 0 HH11 ARG A 3 7.951 4.699 -7.462 1.00 10.55 H new ATOM 0 HH12 ARG A 3 9.534 5.482 -7.430 1.00 10.55 H new ATOM 0 HH21 ARG A 3 10.216 4.579 -4.090 1.00 4.33 H new ATOM 0 HH22 ARG A 3 10.811 5.414 -5.529 1.00 4.33 H new ATOM 51 N ILE A 4 5.015 2.577 -0.144 1.00 14.45 N ATOM 52 CA ILE A 4 4.662 3.200 1.127 1.00 72.54 C ATOM 53 C ILE A 4 5.478 2.611 2.272 1.00 32.14 C ATOM 54 O ILE A 4 5.696 3.264 3.292 1.00 0.21 O ATOM 55 CB ILE A 4 3.163 3.031 1.439 1.00 41.10 C ATOM 56 CG1 ILE A 4 2.317 3.755 0.390 1.00 73.12 C ATOM 57 CG2 ILE A 4 2.851 3.555 2.833 1.00 75.42 C ATOM 58 CD1 ILE A 4 0.829 3.551 0.569 1.00 75.05 C ATOM 0 H ILE A 4 4.577 1.670 -0.305 1.00 14.45 H new ATOM 0 HA ILE A 4 4.887 4.262 1.032 1.00 72.54 H new ATOM 0 HB ILE A 4 2.917 1.970 1.407 1.00 41.10 H new ATOM 0 HG12 ILE A 4 2.537 4.822 0.431 1.00 73.12 H new ATOM 0 HG13 ILE A 4 2.607 3.407 -0.602 1.00 73.12 H new ATOM 0 HG21 ILE A 4 1.788 3.429 3.040 1.00 75.42 H new ATOM 0 HG22 ILE A 4 3.432 2.999 3.569 1.00 75.42 H new ATOM 0 HG23 ILE A 4 3.109 4.612 2.890 1.00 75.42 H new ATOM 0 HD11 ILE A 4 0.291 4.093 -0.209 1.00 75.05 H new ATOM 0 HD12 ILE A 4 0.596 2.488 0.499 1.00 75.05 H new ATOM 0 HD13 ILE A 4 0.526 3.925 1.547 1.00 75.05 H new ATOM 70 N ALA A 5 5.928 1.373 2.096 1.00 35.23 N ATOM 71 CA ALA A 5 6.723 0.697 3.114 1.00 60.03 C ATOM 72 C ALA A 5 8.193 1.090 3.012 1.00 71.12 C ATOM 73 O ALA A 5 8.906 1.125 4.014 1.00 45.43 O ATOM 74 CB ALA A 5 6.568 -0.811 2.989 1.00 20.51 C ATOM 0 H ALA A 5 5.756 0.818 1.258 1.00 35.23 H new ATOM 0 HA ALA A 5 6.357 1.009 4.092 1.00 60.03 H new ATOM 0 HB1 ALA A 5 7.167 -1.303 3.755 1.00 20.51 H new ATOM 0 HB2 ALA A 5 5.520 -1.081 3.119 1.00 20.51 H new ATOM 0 HB3 ALA A 5 6.906 -1.131 2.003 1.00 20.51 H new ATOM 80 N ALA A 6 8.639 1.383 1.795 1.00 42.32 N ATOM 81 CA ALA A 6 10.024 1.775 1.563 1.00 70.22 C ATOM 82 C ALA A 6 10.395 2.999 2.393 1.00 31.11 C ATOM 83 O ALA A 6 11.567 3.223 2.697 1.00 72.31 O ATOM 84 CB ALA A 6 10.254 2.048 0.084 1.00 44.21 C ATOM 0 H ALA A 6 8.062 1.356 0.955 1.00 42.32 H new ATOM 0 HA ALA A 6 10.666 0.951 1.873 1.00 70.22 H new ATOM 0 HB1 ALA A 6 11.292 2.340 -0.075 1.00 44.21 H new ATOM 0 HB2 ALA A 6 10.038 1.147 -0.490 1.00 44.21 H new ATOM 0 HB3 ALA A 6 9.597 2.853 -0.244 1.00 44.21 H new ATOM 90 N ARG A 7 9.390 3.788 2.757 1.00 55.45 N ATOM 91 CA ARG A 7 9.611 4.991 3.550 1.00 0.22 C ATOM 92 C ARG A 7 9.402 4.709 5.035 1.00 21.21 C ATOM 93 O ARG A 7 9.949 5.402 5.892 1.00 34.22 O ATOM 94 CB ARG A 7 8.670 6.109 3.095 1.00 23.53 C ATOM 95 CG ARG A 7 9.393 7.326 2.542 1.00 22.22 C ATOM 96 CD ARG A 7 8.569 8.591 2.719 1.00 11.33 C ATOM 97 NE ARG A 7 8.126 9.140 1.440 1.00 21.41 N ATOM 98 CZ ARG A 7 7.631 10.364 1.297 1.00 35.23 C ATOM 99 NH1 ARG A 7 7.515 11.163 2.349 1.00 25.21 N ATOM 100 NH2 ARG A 7 7.249 10.791 0.100 1.00 2.04 N ATOM 0 H ARG A 7 8.414 3.616 2.515 1.00 55.45 H new ATOM 0 HA ARG A 7 10.642 5.310 3.399 1.00 0.22 H new ATOM 0 HB2 ARG A 7 7.998 5.718 2.331 1.00 23.53 H new ATOM 0 HB3 ARG A 7 8.051 6.417 3.938 1.00 23.53 H new ATOM 0 HG2 ARG A 7 10.352 7.441 3.047 1.00 22.22 H new ATOM 0 HG3 ARG A 7 9.606 7.174 1.484 1.00 22.22 H new ATOM 0 HD2 ARG A 7 7.700 8.374 3.340 1.00 11.33 H new ATOM 0 HD3 ARG A 7 9.161 9.338 3.248 1.00 11.33 H new ATOM 0 HE ARG A 7 8.201 8.551 0.611 1.00 21.41 H new ATOM 0 HH11 ARG A 7 7.806 10.838 3.271 1.00 25.21 H new ATOM 0 HH12 ARG A 7 7.134 12.103 2.236 1.00 25.21 H new ATOM 0 HH21 ARG A 7 7.335 10.179 -0.711 1.00 2.04 H new ATOM 0 HH22 ARG A 7 6.869 11.731 -0.009 1.00 2.04 H new ATOM 114 N GLY A 8 8.606 3.686 5.332 1.00 63.44 N ATOM 115 CA GLY A 8 8.339 3.330 6.713 1.00 53.11 C ATOM 116 C GLY A 8 9.558 2.762 7.412 1.00 12.11 C ATOM 117 O GLY A 8 9.719 2.923 8.622 1.00 71.00 O ATOM 0 H GLY A 8 8.141 3.098 4.640 1.00 63.44 H new ATOM 0 HA2 GLY A 8 7.993 4.212 7.252 1.00 53.11 H new ATOM 0 HA3 GLY A 8 7.531 2.599 6.747 1.00 53.11 H new ATOM 121 N ARG A 9 10.418 2.094 6.650 1.00 54.41 N ATOM 122 CA ARG A 9 11.627 1.498 7.204 1.00 31.14 C ATOM 123 C ARG A 9 12.742 2.533 7.315 1.00 2.33 C ATOM 124 O ARG A 9 13.628 2.417 8.161 1.00 3.54 O ATOM 125 CB ARG A 9 12.088 0.327 6.335 1.00 22.31 C ATOM 126 CG ARG A 9 13.271 -0.432 6.914 1.00 70.51 C ATOM 127 CD ARG A 9 12.864 -1.818 7.391 1.00 1.21 C ATOM 128 NE ARG A 9 14.016 -2.699 7.558 1.00 23.53 N ATOM 129 CZ ARG A 9 14.606 -3.337 6.553 1.00 72.00 C ATOM 130 NH1 ARG A 9 14.154 -3.191 5.315 1.00 32.11 N ATOM 131 NH2 ARG A 9 15.650 -4.122 6.785 1.00 70.21 N ATOM 0 H ARG A 9 10.299 1.952 5.647 1.00 54.41 H new ATOM 0 HA ARG A 9 11.395 1.131 8.204 1.00 31.14 H new ATOM 0 HB2 ARG A 9 11.256 -0.363 6.199 1.00 22.31 H new ATOM 0 HB3 ARG A 9 12.356 0.702 5.347 1.00 22.31 H new ATOM 0 HG2 ARG A 9 14.052 -0.521 6.159 1.00 70.51 H new ATOM 0 HG3 ARG A 9 13.694 0.131 7.746 1.00 70.51 H new ATOM 0 HD2 ARG A 9 12.332 -1.734 8.338 1.00 1.21 H new ATOM 0 HD3 ARG A 9 12.171 -2.259 6.674 1.00 1.21 H new ATOM 0 HE ARG A 9 14.389 -2.832 8.498 1.00 23.53 H new ATOM 0 HH11 ARG A 9 13.352 -2.588 5.133 1.00 32.11 H new ATOM 0 HH12 ARG A 9 14.609 -3.682 4.545 1.00 32.11 H new ATOM 0 HH21 ARG A 9 16.001 -4.236 7.736 1.00 70.21 H new ATOM 0 HH22 ARG A 9 16.102 -4.611 6.012 1.00 70.21 H new ATOM 145 N ALA A 10 12.692 3.545 6.454 1.00 35.44 N ATOM 146 CA ALA A 10 13.696 4.601 6.457 1.00 61.34 C ATOM 147 C ALA A 10 13.735 5.318 7.802 1.00 43.24 C ATOM 148 O ALA A 10 14.795 5.751 8.254 1.00 23.23 O ATOM 149 CB ALA A 10 13.422 5.592 5.335 1.00 22.13 C ATOM 0 H ALA A 10 11.966 3.655 5.746 1.00 35.44 H new ATOM 0 HA ALA A 10 14.671 4.142 6.292 1.00 61.34 H new ATOM 0 HB1 ALA A 10 14.179 6.376 5.349 1.00 22.13 H new ATOM 0 HB2 ALA A 10 13.453 5.074 4.376 1.00 22.13 H new ATOM 0 HB3 ALA A 10 12.437 6.037 5.475 1.00 22.13 H new ATOM 155 N ARG A 11 12.574 5.442 8.435 1.00 33.33 N ATOM 156 CA ARG A 11 12.476 6.109 9.728 1.00 74.11 C ATOM 157 C ARG A 11 13.486 5.532 10.715 1.00 34.05 C ATOM 158 O ARG A 11 14.468 6.186 11.068 1.00 22.34 O ATOM 159 CB ARG A 11 11.060 5.971 10.291 1.00 71.02 C ATOM 160 CG ARG A 11 10.787 6.875 11.482 1.00 43.12 C ATOM 161 CD ARG A 11 9.372 6.693 12.007 1.00 31.22 C ATOM 162 NE ARG A 11 8.419 7.564 11.326 1.00 55.15 N ATOM 163 CZ ARG A 11 8.348 8.875 11.525 1.00 5.52 C ATOM 164 NH1 ARG A 11 9.172 9.464 12.382 1.00 71.22 N ATOM 165 NH2 ARG A 11 7.454 9.601 10.867 1.00 53.20 N ATOM 0 H ARG A 11 11.688 5.089 8.074 1.00 33.33 H new ATOM 0 HA ARG A 11 12.700 7.166 9.582 1.00 74.11 H new ATOM 0 HB2 ARG A 11 10.341 6.196 9.503 1.00 71.02 H new ATOM 0 HB3 ARG A 11 10.895 4.935 10.587 1.00 71.02 H new ATOM 0 HG2 ARG A 11 11.501 6.658 12.276 1.00 43.12 H new ATOM 0 HG3 ARG A 11 10.938 7.915 11.193 1.00 43.12 H new ATOM 0 HD2 ARG A 11 9.069 5.654 11.879 1.00 31.22 H new ATOM 0 HD3 ARG A 11 9.353 6.901 13.077 1.00 31.22 H new ATOM 0 HE ARG A 11 7.772 7.142 10.660 1.00 55.15 H new ATOM 0 HH11 ARG A 11 9.862 8.910 12.889 1.00 71.22 H new ATOM 0 HH12 ARG A 11 9.116 10.471 12.533 1.00 71.22 H new ATOM 0 HH21 ARG A 11 6.819 9.152 10.207 1.00 53.20 H new ATOM 0 HH22 ARG A 11 7.401 10.608 11.021 1.00 53.20 H new ATOM 179 N LEU A 12 13.237 4.304 11.158 1.00 2.43 N ATOM 180 CA LEU A 12 14.124 3.639 12.106 1.00 64.20 C ATOM 181 C LEU A 12 15.556 3.607 11.581 1.00 23.22 C ATOM 182 O LEU A 12 16.513 3.629 12.356 1.00 35.13 O ATOM 183 CB LEU A 12 13.637 2.215 12.378 1.00 73.44 C ATOM 184 CG LEU A 12 12.185 2.079 12.840 1.00 64.25 C ATOM 185 CD1 LEU A 12 11.659 0.683 12.542 1.00 10.43 C ATOM 186 CD2 LEU A 12 12.067 2.391 14.324 1.00 31.42 C ATOM 0 H LEU A 12 12.429 3.749 10.876 1.00 2.43 H new ATOM 0 HA LEU A 12 14.110 4.205 13.037 1.00 64.20 H new ATOM 0 HB2 LEU A 12 13.764 1.629 11.468 1.00 73.44 H new ATOM 0 HB3 LEU A 12 14.282 1.770 13.136 1.00 73.44 H new ATOM 0 HG LEU A 12 11.579 2.798 12.289 1.00 64.25 H new ATOM 0 HD11 LEU A 12 10.625 0.605 12.877 1.00 10.43 H new ATOM 0 HD12 LEU A 12 11.708 0.497 11.469 1.00 10.43 H new ATOM 0 HD13 LEU A 12 12.267 -0.054 13.066 1.00 10.43 H new ATOM 0 HD21 LEU A 12 11.027 2.289 14.636 1.00 31.42 H new ATOM 0 HD22 LEU A 12 12.686 1.696 14.892 1.00 31.42 H new ATOM 0 HD23 LEU A 12 12.403 3.411 14.509 1.00 31.42 H new ATOM 198 N ARG A 13 15.696 3.557 10.261 1.00 70.45 N ATOM 199 CA ARG A 13 17.011 3.523 9.632 1.00 21.31 C ATOM 200 C ARG A 13 17.839 4.739 10.038 1.00 20.50 C ATOM 201 O ARG A 13 19.000 4.610 10.426 1.00 73.10 O ATOM 202 CB ARG A 13 16.871 3.473 8.110 1.00 62.24 C ATOM 203 CG ARG A 13 18.016 2.753 7.416 1.00 44.40 C ATOM 204 CD ARG A 13 19.340 3.469 7.638 1.00 32.45 C ATOM 205 NE ARG A 13 20.193 3.421 6.454 1.00 4.24 N ATOM 206 CZ ARG A 13 20.947 2.376 6.133 1.00 21.42 C ATOM 207 NH1 ARG A 13 20.952 1.296 6.903 1.00 4.44 N ATOM 208 NH2 ARG A 13 21.697 2.408 5.039 1.00 2.01 N ATOM 0 H ARG A 13 14.915 3.539 9.606 1.00 70.45 H new ATOM 0 HA ARG A 13 17.526 2.624 9.972 1.00 21.31 H new ATOM 0 HB2 ARG A 13 15.934 2.977 7.856 1.00 62.24 H new ATOM 0 HB3 ARG A 13 16.807 4.491 7.726 1.00 62.24 H new ATOM 0 HG2 ARG A 13 18.086 1.732 7.791 1.00 44.40 H new ATOM 0 HG3 ARG A 13 17.811 2.687 6.347 1.00 44.40 H new ATOM 0 HD2 ARG A 13 19.150 4.508 7.906 1.00 32.45 H new ATOM 0 HD3 ARG A 13 19.862 3.013 8.480 1.00 32.45 H new ATOM 0 HE ARG A 13 20.211 4.235 5.840 1.00 4.24 H new ATOM 0 HH11 ARG A 13 20.376 1.267 7.744 1.00 4.44 H new ATOM 0 HH12 ARG A 13 21.532 0.495 6.654 1.00 4.44 H new ATOM 0 HH21 ARG A 13 21.695 3.236 4.443 1.00 2.01 H new ATOM 0 HH22 ARG A 13 22.276 1.605 4.794 1.00 2.01 H new ATOM 222 N ALA A 14 17.234 5.918 9.945 1.00 73.01 N ATOM 223 CA ALA A 14 17.914 7.156 10.304 1.00 50.24 C ATOM 224 C ALA A 14 18.144 7.240 11.809 1.00 51.23 C ATOM 225 O ALA A 14 19.203 7.674 12.262 1.00 41.11 O ATOM 226 CB ALA A 14 17.113 8.357 9.822 1.00 20.03 C ATOM 0 H ALA A 14 16.274 6.042 9.624 1.00 73.01 H new ATOM 0 HA ALA A 14 18.888 7.162 9.814 1.00 50.24 H new ATOM 0 HB1 ALA A 14 17.633 9.275 10.097 1.00 20.03 H new ATOM 0 HB2 ALA A 14 17.006 8.311 8.738 1.00 20.03 H new ATOM 0 HB3 ALA A 14 16.126 8.346 10.285 1.00 20.03 H new ATOM 232 N VAL A 15 17.145 6.823 12.580 1.00 74.24 N ATOM 233 CA VAL A 15 17.238 6.851 14.034 1.00 22.43 C ATOM 234 C VAL A 15 18.407 6.003 14.526 1.00 15.51 C ATOM 235 O VAL A 15 19.070 6.349 15.502 1.00 2.54 O ATOM 236 CB VAL A 15 15.940 6.345 14.690 1.00 33.41 C ATOM 237 CG1 VAL A 15 16.056 6.385 16.206 1.00 12.52 C ATOM 238 CG2 VAL A 15 14.749 7.165 14.216 1.00 23.50 C ATOM 0 H VAL A 15 16.261 6.462 12.221 1.00 74.24 H new ATOM 0 HA VAL A 15 17.400 7.890 14.321 1.00 22.43 H new ATOM 0 HB VAL A 15 15.782 5.309 14.390 1.00 33.41 H new ATOM 0 HG11 VAL A 15 15.129 6.024 16.651 1.00 12.52 H new ATOM 0 HG12 VAL A 15 16.883 5.750 16.524 1.00 12.52 H new ATOM 0 HG13 VAL A 15 16.239 7.410 16.530 1.00 12.52 H new ATOM 0 HG21 VAL A 15 13.840 6.794 14.689 1.00 23.50 H new ATOM 0 HG22 VAL A 15 14.897 8.211 14.485 1.00 23.50 H new ATOM 0 HG23 VAL A 15 14.655 7.079 13.133 1.00 23.50 H new ATOM 248 N GLY A 16 18.653 4.890 13.842 1.00 51.44 N ATOM 249 CA GLY A 16 19.742 4.011 14.223 1.00 21.44 C ATOM 250 C GLY A 16 21.094 4.690 14.135 1.00 23.11 C ATOM 251 O GLY A 16 22.035 4.307 14.830 1.00 0.51 O ATOM 0 H GLY A 16 18.117 4.582 13.031 1.00 51.44 H new ATOM 0 HA2 GLY A 16 19.581 3.659 15.242 1.00 21.44 H new ATOM 0 HA3 GLY A 16 19.738 3.132 13.578 1.00 21.44 H new ATOM 255 N ALA A 17 21.193 5.700 13.277 1.00 75.34 N ATOM 256 CA ALA A 17 22.439 6.434 13.100 1.00 24.22 C ATOM 257 C ALA A 17 22.794 7.223 14.356 1.00 63.02 C ATOM 258 O ALA A 17 23.883 7.069 14.910 1.00 42.03 O ATOM 259 CB ALA A 17 22.339 7.364 11.900 1.00 12.25 C ATOM 0 H ALA A 17 20.424 6.029 12.693 1.00 75.34 H new ATOM 0 HA ALA A 17 23.235 5.711 12.919 1.00 24.22 H new ATOM 0 HB1 ALA A 17 23.277 7.906 11.780 1.00 12.25 H new ATOM 0 HB2 ALA A 17 22.141 6.779 11.002 1.00 12.25 H new ATOM 0 HB3 ALA A 17 21.527 8.074 12.057 1.00 12.25 H new ATOM 265 N ILE A 18 21.870 8.068 14.799 1.00 75.10 N ATOM 266 CA ILE A 18 22.086 8.881 15.990 1.00 73.55 C ATOM 267 C ILE A 18 21.725 8.109 17.255 1.00 44.14 C ATOM 268 O ILE A 18 22.100 6.947 17.414 1.00 52.20 O ATOM 269 CB ILE A 18 21.261 10.180 15.942 1.00 54.04 C ATOM 270 CG1 ILE A 18 21.587 10.971 14.673 1.00 4.03 C ATOM 271 CG2 ILE A 18 21.526 11.022 17.181 1.00 40.04 C ATOM 272 CD1 ILE A 18 20.456 10.999 13.670 1.00 73.30 C ATOM 0 H ILE A 18 20.964 8.208 14.351 1.00 75.10 H new ATOM 0 HA ILE A 18 23.146 9.134 16.011 1.00 73.55 H new ATOM 0 HB ILE A 18 20.203 9.920 15.923 1.00 54.04 H new ATOM 0 HG12 ILE A 18 21.843 11.994 14.948 1.00 4.03 H new ATOM 0 HG13 ILE A 18 22.469 10.538 14.201 1.00 4.03 H new ATOM 0 HG21 ILE A 18 20.936 11.937 17.132 1.00 40.04 H new ATOM 0 HG22 ILE A 18 21.248 10.457 18.071 1.00 40.04 H new ATOM 0 HG23 ILE A 18 22.585 11.276 17.229 1.00 40.04 H new ATOM 0 HD11 ILE A 18 20.758 11.577 12.797 1.00 73.30 H new ATOM 0 HD12 ILE A 18 20.215 9.981 13.365 1.00 73.30 H new ATOM 0 HD13 ILE A 18 19.579 11.460 14.124 1.00 73.30 H new TER 284 ILE A 18