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+ 148:sc= 0.035 (180deg=-0.00558) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.382 -0.155 1.294 1.00 64.32 N ATOM 2 CA ASP A 1 1.814 -0.238 -0.097 1.00 35.32 C ATOM 3 C ASP A 1 3.299 -0.574 -0.186 1.00 40.41 C ATOM 4 O ASP A 1 4.058 -0.399 0.767 1.00 3.22 O ATOM 5 CB ASP A 1 1.531 1.079 -0.820 1.00 41.41 C ATOM 6 CG ASP A 1 0.359 0.975 -1.776 1.00 40.41 C ATOM 7 OD1 ASP A 1 -0.674 0.392 -1.387 1.00 22.25 O ATOM 8 OD2 ASP A 1 0.475 1.477 -2.914 1.00 71.12 O ATOM 0 H1 ASP A 1 0.622 0.549 1.380 1.00 64.32 H new ATOM 0 H2 ASP A 1 1.031 -1.083 1.604 1.00 64.32 H new ATOM 0 H3 ASP A 1 2.185 0.128 1.891 1.00 64.32 H new ATOM 0 HA ASP A 1 1.251 -1.036 -0.580 1.00 35.32 H new ATOM 0 HB2 ASP A 1 1.328 1.857 -0.084 1.00 41.41 H new ATOM 0 HB3 ASP A 1 2.420 1.386 -1.372 1.00 41.41 H new ATOM 13 N PRO A 2 3.725 -1.068 -1.358 1.00 30.32 N ATOM 14 CA PRO A 2 5.122 -1.439 -1.599 1.00 65.23 C ATOM 15 C PRO A 2 6.041 -0.224 -1.667 1.00 24.25 C ATOM 16 O PRO A 2 7.178 -0.267 -1.195 1.00 51.02 O ATOM 17 CB PRO A 2 5.072 -2.147 -2.956 1.00 22.35 C ATOM 18 CG PRO A 2 3.868 -1.588 -3.630 1.00 54.05 C ATOM 19 CD PRO A 2 2.875 -1.303 -2.537 1.00 62.22 C ATOM 0 HA PRO A 2 5.524 -2.056 -0.795 1.00 65.23 H new ATOM 0 HB2 PRO A 2 5.975 -1.956 -3.536 1.00 22.35 H new ATOM 0 HB3 PRO A 2 4.993 -3.228 -2.836 1.00 22.35 H new ATOM 0 HG2 PRO A 2 4.115 -0.679 -4.179 1.00 54.05 H new ATOM 0 HG3 PRO A 2 3.461 -2.296 -4.352 1.00 54.05 H new ATOM 0 HD2 PRO A 2 2.260 -0.433 -2.769 1.00 62.22 H new ATOM 0 HD3 PRO A 2 2.196 -2.141 -2.382 1.00 62.22 H new ATOM 27 N ARG A 3 5.542 0.858 -2.255 1.00 31.14 N ATOM 28 CA ARG A 3 6.319 2.085 -2.384 1.00 30.32 C ATOM 29 C ARG A 3 6.104 2.994 -1.178 1.00 14.14 C ATOM 30 O ARG A 3 6.731 4.047 -1.062 1.00 42.32 O ATOM 31 CB ARG A 3 5.936 2.823 -3.668 1.00 2.34 C ATOM 32 CG ARG A 3 6.166 2.009 -4.930 1.00 70.03 C ATOM 33 CD ARG A 3 7.108 2.721 -5.889 1.00 31.04 C ATOM 34 NE ARG A 3 6.531 3.959 -6.405 1.00 14.34 N ATOM 35 CZ ARG A 3 7.231 4.880 -7.058 1.00 14.13 C ATOM 36 NH1 ARG A 3 8.527 4.703 -7.274 1.00 34.21 N ATOM 37 NH2 ARG A 3 6.634 5.981 -7.497 1.00 10.14 N ATOM 0 H ARG A 3 4.603 0.910 -2.650 1.00 31.14 H new ATOM 0 HA ARG A 3 7.374 1.815 -2.429 1.00 30.32 H new ATOM 0 HB2 ARG A 3 4.885 3.106 -3.615 1.00 2.34 H new ATOM 0 HB3 ARG A 3 6.511 3.747 -3.732 1.00 2.34 H new ATOM 0 HG2 ARG A 3 6.581 1.036 -4.666 1.00 70.03 H new ATOM 0 HG3 ARG A 3 5.212 1.825 -5.425 1.00 70.03 H new ATOM 0 HD2 ARG A 3 8.045 2.943 -5.379 1.00 31.04 H new ATOM 0 HD3 ARG A 3 7.347 2.058 -6.721 1.00 31.04 H new ATOM 0 HE ARG A 3 5.536 4.126 -6.256 1.00 14.34 H new ATOM 0 HH11 ARG A 3 8.989 3.858 -6.939 1.00 34.21 H new ATOM 0 HH12 ARG A 3 9.062 5.412 -7.776 1.00 34.21 H new ATOM 0 HH21 ARG A 3 5.637 6.120 -7.333 1.00 10.14 H new ATOM 0 HH22 ARG A 3 7.172 6.688 -7.998 1.00 10.14 H new ATOM 51 N ILE A 4 5.213 2.580 -0.283 1.00 11.33 N ATOM 52 CA ILE A 4 4.916 3.357 0.914 1.00 13.22 C ATOM 53 C ILE A 4 5.655 2.803 2.127 1.00 23.01 C ATOM 54 O ILE A 4 5.932 3.527 3.083 1.00 54.43 O ATOM 55 CB ILE A 4 3.405 3.376 1.213 1.00 72.33 C ATOM 56 CG1 ILE A 4 2.648 4.077 0.083 1.00 61.55 C ATOM 57 CG2 ILE A 4 3.136 4.063 2.543 1.00 22.22 C ATOM 58 CD1 ILE A 4 3.030 5.530 -0.090 1.00 62.10 C ATOM 0 H ILE A 4 4.685 1.711 -0.364 1.00 11.33 H new ATOM 0 HA ILE A 4 5.253 4.375 0.720 1.00 13.22 H new ATOM 0 HB ILE A 4 3.051 2.347 1.280 1.00 72.33 H new ATOM 0 HG12 ILE A 4 2.834 3.547 -0.851 1.00 61.55 H new ATOM 0 HG13 ILE A 4 1.578 4.012 0.279 1.00 61.55 H new ATOM 0 HG21 ILE A 4 2.064 4.068 2.740 1.00 22.22 H new ATOM 0 HG22 ILE A 4 3.649 3.525 3.341 1.00 22.22 H new ATOM 0 HG23 ILE A 4 3.503 5.089 2.503 1.00 22.22 H new ATOM 0 HD11 ILE A 4 2.454 5.963 -0.908 1.00 62.10 H new ATOM 0 HD12 ILE A 4 2.818 6.074 0.830 1.00 62.10 H new ATOM 0 HD13 ILE A 4 4.094 5.602 -0.317 1.00 62.10 H new ATOM 70 N ALA A 5 5.975 1.514 2.080 1.00 32.22 N ATOM 71 CA ALA A 5 6.686 0.863 3.173 1.00 22.13 C ATOM 72 C ALA A 5 8.190 1.090 3.062 1.00 11.21 C ATOM 73 O ALA A 5 8.894 1.151 4.069 1.00 1.54 O ATOM 74 CB ALA A 5 6.376 -0.627 3.192 1.00 14.52 C ATOM 0 H ALA A 5 5.753 0.900 1.296 1.00 32.22 H new ATOM 0 HA ALA A 5 6.346 1.306 4.109 1.00 22.13 H new ATOM 0 HB1 ALA A 5 6.914 -1.100 4.014 1.00 14.52 H new ATOM 0 HB2 ALA A 5 5.304 -0.774 3.328 1.00 14.52 H new ATOM 0 HB3 ALA A 5 6.687 -1.075 2.249 1.00 14.52 H new ATOM 80 N ALA A 6 8.676 1.214 1.831 1.00 35.12 N ATOM 81 CA ALA A 6 10.096 1.436 1.589 1.00 73.20 C ATOM 82 C ALA A 6 10.585 2.692 2.303 1.00 73.54 C ATOM 83 O ALA A 6 11.771 2.823 2.606 1.00 73.44 O ATOM 84 CB ALA A 6 10.367 1.536 0.095 1.00 30.32 C ATOM 0 H ALA A 6 8.107 1.164 0.986 1.00 35.12 H new ATOM 0 HA ALA A 6 10.645 0.585 1.991 1.00 73.20 H new ATOM 0 HB1 ALA A 6 11.431 1.702 -0.071 1.00 30.32 H new ATOM 0 HB2 ALA A 6 10.063 0.610 -0.393 1.00 30.32 H new ATOM 0 HB3 ALA A 6 9.801 2.368 -0.323 1.00 30.32 H new ATOM 90 N ARG A 7 9.664 3.612 2.567 1.00 11.55 N ATOM 91 CA ARG A 7 10.002 4.859 3.244 1.00 63.12 C ATOM 92 C ARG A 7 9.751 4.749 4.745 1.00 61.51 C ATOM 93 O ARG A 7 10.359 5.463 5.541 1.00 53.55 O ATOM 94 CB ARG A 7 9.188 6.016 2.663 1.00 11.44 C ATOM 95 CG ARG A 7 10.040 7.177 2.176 1.00 22.23 C ATOM 96 CD ARG A 7 9.238 8.467 2.109 1.00 5.21 C ATOM 97 NE ARG A 7 8.879 8.818 0.738 1.00 65.34 N ATOM 98 CZ ARG A 7 8.365 9.992 0.390 1.00 73.12 C ATOM 99 NH1 ARG A 7 8.150 10.924 1.308 1.00 23.44 N ATOM 100 NH2 ARG A 7 8.064 10.236 -0.879 1.00 51.13 N ATOM 0 H ARG A 7 8.678 3.518 2.323 1.00 11.55 H new ATOM 0 HA ARG A 7 11.063 5.054 3.084 1.00 63.12 H new ATOM 0 HB2 ARG A 7 8.586 5.645 1.833 1.00 11.44 H new ATOM 0 HB3 ARG A 7 8.495 6.379 3.422 1.00 11.44 H new ATOM 0 HG2 ARG A 7 10.891 7.311 2.844 1.00 22.23 H new ATOM 0 HG3 ARG A 7 10.442 6.946 1.190 1.00 22.23 H new ATOM 0 HD2 ARG A 7 8.332 8.362 2.705 1.00 5.21 H new ATOM 0 HD3 ARG A 7 9.818 9.278 2.551 1.00 5.21 H new ATOM 0 HE ARG A 7 9.031 8.123 0.007 1.00 65.34 H new ATOM 0 HH11 ARG A 7 8.380 10.740 2.285 1.00 23.44 H new ATOM 0 HH12 ARG A 7 7.755 11.825 1.038 1.00 23.44 H new ATOM 0 HH21 ARG A 7 8.227 9.521 -1.588 1.00 51.13 H new ATOM 0 HH22 ARG A 7 7.669 11.138 -1.145 1.00 51.13 H new ATOM 114 N GLY A 8 8.850 3.847 5.124 1.00 2.24 N ATOM 115 CA GLY A 8 8.534 3.660 6.528 1.00 11.23 C ATOM 116 C GLY A 8 9.680 3.041 7.303 1.00 1.35 C ATOM 117 O GLY A 8 9.844 3.301 8.496 1.00 52.13 O ATOM 0 H GLY A 8 8.334 3.243 4.484 1.00 2.24 H new ATOM 0 HA2 GLY A 8 8.278 4.623 6.971 1.00 11.23 H new ATOM 0 HA3 GLY A 8 7.653 3.024 6.617 1.00 11.23 H new ATOM 121 N ARG A 9 10.475 2.219 6.626 1.00 13.11 N ATOM 122 CA ARG A 9 11.610 1.559 7.260 1.00 53.02 C ATOM 123 C ARG A 9 12.764 2.537 7.461 1.00 30.53 C ATOM 124 O ARG A 9 13.538 2.411 8.410 1.00 52.41 O ATOM 125 CB ARG A 9 12.074 0.372 6.414 1.00 42.23 C ATOM 126 CG ARG A 9 13.113 -0.497 7.103 1.00 64.25 C ATOM 127 CD ARG A 9 14.436 -0.484 6.353 1.00 44.22 C ATOM 128 NE ARG A 9 15.171 -1.735 6.517 1.00 63.10 N ATOM 129 CZ ARG A 9 15.724 -2.118 7.662 1.00 4.35 C ATOM 130 NH1 ARG A 9 15.626 -1.350 8.739 1.00 41.00 N ATOM 131 NH2 ARG A 9 16.377 -3.271 7.733 1.00 42.21 N ATOM 0 H ARG A 9 10.354 1.994 5.638 1.00 13.11 H new ATOM 0 HA ARG A 9 11.289 1.197 8.237 1.00 53.02 H new ATOM 0 HB2 ARG A 9 11.210 -0.242 6.160 1.00 42.23 H new ATOM 0 HB3 ARG A 9 12.488 0.744 5.477 1.00 42.23 H new ATOM 0 HG2 ARG A 9 13.268 -0.142 8.122 1.00 64.25 H new ATOM 0 HG3 ARG A 9 12.744 -1.520 7.174 1.00 64.25 H new ATOM 0 HD2 ARG A 9 14.250 -0.309 5.293 1.00 44.22 H new ATOM 0 HD3 ARG A 9 15.047 0.345 6.710 1.00 44.22 H new ATOM 0 HE ARG A 9 15.265 -2.348 5.708 1.00 63.10 H new ATOM 0 HH11 ARG A 9 15.125 -0.463 8.689 1.00 41.00 H new ATOM 0 HH12 ARG A 9 16.052 -1.646 9.617 1.00 41.00 H new ATOM 0 HH21 ARG A 9 16.455 -3.865 6.907 1.00 42.21 H new ATOM 0 HH22 ARG A 9 16.801 -3.564 8.613 1.00 42.21 H new ATOM 145 N ALA A 10 12.873 3.509 6.562 1.00 71.11 N ATOM 146 CA ALA A 10 13.931 4.508 6.642 1.00 41.23 C ATOM 147 C ALA A 10 13.927 5.205 7.998 1.00 53.30 C ATOM 148 O ALA A 10 14.977 5.591 8.512 1.00 50.05 O ATOM 149 CB ALA A 10 13.780 5.527 5.522 1.00 43.11 C ATOM 0 H ALA A 10 12.241 3.626 5.770 1.00 71.11 H new ATOM 0 HA ALA A 10 14.888 3.998 6.528 1.00 41.23 H new ATOM 0 HB1 ALA A 10 14.577 6.267 5.594 1.00 43.11 H new ATOM 0 HB2 ALA A 10 13.841 5.021 4.559 1.00 43.11 H new ATOM 0 HB3 ALA A 10 12.814 6.024 5.610 1.00 43.11 H new ATOM 155 N ARG A 11 12.739 5.364 8.573 1.00 51.24 N ATOM 156 CA ARG A 11 12.598 6.017 9.869 1.00 64.04 C ATOM 157 C ARG A 11 13.533 5.389 10.898 1.00 21.50 C ATOM 158 O ARG A 11 14.520 5.999 11.312 1.00 55.45 O ATOM 159 CB ARG A 11 11.151 5.926 10.355 1.00 30.42 C ATOM 160 CG ARG A 11 10.850 6.823 11.545 1.00 45.15 C ATOM 161 CD ARG A 11 9.404 6.688 11.993 1.00 54.02 C ATOM 162 NE ARG A 11 8.483 7.358 11.079 1.00 74.14 N ATOM 163 CZ ARG A 11 7.204 7.584 11.359 1.00 50.43 C ATOM 164 NH1 ARG A 11 6.698 7.197 12.521 1.00 31.13 N ATOM 165 NH2 ARG A 11 6.429 8.200 10.475 1.00 11.11 N ATOM 0 H ARG A 11 11.860 5.049 8.162 1.00 51.24 H new ATOM 0 HA ARG A 11 12.868 7.066 9.751 1.00 64.04 H new ATOM 0 HB2 ARG A 11 10.484 6.190 9.534 1.00 30.42 H new ATOM 0 HB3 ARG A 11 10.932 4.893 10.625 1.00 30.42 H new ATOM 0 HG2 ARG A 11 11.513 6.568 12.371 1.00 45.15 H new ATOM 0 HG3 ARG A 11 11.055 7.860 11.281 1.00 45.15 H new ATOM 0 HD2 ARG A 11 9.143 5.632 12.061 1.00 54.02 H new ATOM 0 HD3 ARG A 11 9.293 7.109 12.992 1.00 54.02 H new ATOM 0 HE ARG A 11 8.841 7.670 10.176 1.00 74.14 H new ATOM 0 HH11 ARG A 11 7.291 6.724 13.203 1.00 31.13 H new ATOM 0 HH12 ARG A 11 5.716 7.372 12.733 1.00 31.13 H new ATOM 0 HH21 ARG A 11 6.815 8.500 9.580 1.00 11.11 H new ATOM 0 HH22 ARG A 11 5.447 8.373 10.691 1.00 11.11 H new ATOM 179 N LEU A 12 13.216 4.165 11.308 1.00 0.42 N ATOM 180 CA LEU A 12 14.027 3.454 12.290 1.00 31.41 C ATOM 181 C LEU A 12 15.491 3.418 11.864 1.00 60.30 C ATOM 182 O LEU A 12 16.393 3.497 12.698 1.00 33.35 O ATOM 183 CB LEU A 12 13.503 2.028 12.476 1.00 1.53 C ATOM 184 CG LEU A 12 12.030 1.900 12.867 1.00 3.51 C ATOM 185 CD1 LEU A 12 11.508 0.512 12.534 1.00 63.44 C ATOM 186 CD2 LEU A 12 11.843 2.201 14.347 1.00 1.40 C ATOM 0 H LEU A 12 12.404 3.645 10.976 1.00 0.42 H new ATOM 0 HA LEU A 12 13.957 3.988 13.238 1.00 31.41 H new ATOM 0 HB2 LEU A 12 13.661 1.480 11.547 1.00 1.53 H new ATOM 0 HB3 LEU A 12 14.105 1.538 13.241 1.00 1.53 H new ATOM 0 HG LEU A 12 11.457 2.628 12.293 1.00 3.51 H new ATOM 0 HD11 LEU A 12 10.458 0.440 12.819 1.00 63.44 H new ATOM 0 HD12 LEU A 12 11.606 0.334 11.463 1.00 63.44 H new ATOM 0 HD13 LEU A 12 12.085 -0.234 13.080 1.00 63.44 H new ATOM 0 HD21 LEU A 12 10.789 2.105 14.607 1.00 1.40 H new ATOM 0 HD22 LEU A 12 12.428 1.497 14.938 1.00 1.40 H new ATOM 0 HD23 LEU A 12 12.178 3.217 14.557 1.00 1.40 H new ATOM 198 N ARG A 13 15.720 3.300 10.560 1.00 12.21 N ATOM 199 CA ARG A 13 17.074 3.255 10.023 1.00 5.21 C ATOM 200 C ARG A 13 17.855 4.508 10.411 1.00 30.40 C ATOM 201 O ARG A 13 18.941 4.422 10.982 1.00 24.35 O ATOM 202 CB ARG A 13 17.038 3.115 8.500 1.00 12.41 C ATOM 203 CG ARG A 13 18.236 2.377 7.927 1.00 23.43 C ATOM 204 CD ARG A 13 19.532 3.125 8.195 1.00 4.42 C ATOM 205 NE ARG A 13 19.439 4.533 7.819 1.00 40.44 N ATOM 206 CZ ARG A 13 19.564 4.970 6.570 1.00 2.03 C ATOM 207 NH1 ARG A 13 19.786 4.113 5.584 1.00 62.44 N ATOM 208 NH2 ARG A 13 19.467 6.267 6.307 1.00 73.11 N ATOM 0 H ARG A 13 14.985 3.234 9.856 1.00 12.21 H new ATOM 0 HA ARG A 13 17.578 2.387 10.449 1.00 5.21 H new ATOM 0 HB2 ARG A 13 16.127 2.589 8.214 1.00 12.41 H new ATOM 0 HB3 ARG A 13 16.986 4.108 8.054 1.00 12.41 H new ATOM 0 HG2 ARG A 13 18.293 1.380 8.364 1.00 23.43 H new ATOM 0 HG3 ARG A 13 18.105 2.247 6.853 1.00 23.43 H new ATOM 0 HD2 ARG A 13 19.783 3.048 9.253 1.00 4.42 H new ATOM 0 HD3 ARG A 13 20.344 2.654 7.640 1.00 4.42 H new ATOM 0 HE ARG A 13 19.269 5.218 8.555 1.00 40.44 H new ATOM 0 HH11 ARG A 13 19.861 3.115 5.783 1.00 62.44 H new ATOM 0 HH12 ARG A 13 19.882 4.451 4.626 1.00 62.44 H new ATOM 0 HH21 ARG A 13 19.296 6.929 7.064 1.00 73.11 H new ATOM 0 HH22 ARG A 13 19.563 6.602 5.348 1.00 73.11 H new ATOM 222 N ALA A 14 17.293 5.670 10.096 1.00 42.04 N ATOM 223 CA ALA A 14 17.935 6.940 10.412 1.00 24.33 C ATOM 224 C ALA A 14 18.119 7.102 11.917 1.00 33.24 C ATOM 225 O ALA A 14 19.179 7.520 12.382 1.00 23.54 O ATOM 226 CB ALA A 14 17.123 8.097 9.850 1.00 60.31 C ATOM 0 H ALA A 14 16.394 5.758 9.622 1.00 42.04 H new ATOM 0 HA ALA A 14 18.922 6.945 9.949 1.00 24.33 H new ATOM 0 HB1 ALA A 14 17.615 9.039 10.094 1.00 60.31 H new ATOM 0 HB2 ALA A 14 17.048 7.997 8.767 1.00 60.31 H new ATOM 0 HB3 ALA A 14 16.124 8.086 10.286 1.00 60.31 H new ATOM 232 N VAL A 15 17.078 6.769 12.675 1.00 41.41 N ATOM 233 CA VAL A 15 17.125 6.878 14.128 1.00 33.21 C ATOM 234 C VAL A 15 18.192 5.960 14.714 1.00 74.22 C ATOM 235 O VAL A 15 18.751 6.238 15.773 1.00 24.04 O ATOM 236 CB VAL A 15 15.763 6.533 14.761 1.00 42.44 C ATOM 237 CG1 VAL A 15 15.825 6.679 16.273 1.00 11.14 C ATOM 238 CG2 VAL A 15 14.667 7.412 14.176 1.00 23.04 C ATOM 0 H VAL A 15 16.193 6.422 12.306 1.00 41.41 H new ATOM 0 HA VAL A 15 17.374 7.914 14.360 1.00 33.21 H new ATOM 0 HB VAL A 15 15.526 5.494 14.530 1.00 42.44 H new ATOM 0 HG11 VAL A 15 14.854 6.431 16.703 1.00 11.14 H new ATOM 0 HG12 VAL A 15 16.582 6.004 16.673 1.00 11.14 H new ATOM 0 HG13 VAL A 15 16.084 7.706 16.529 1.00 11.14 H new ATOM 0 HG21 VAL A 15 13.712 7.155 14.634 1.00 23.04 H new ATOM 0 HG22 VAL A 15 14.895 8.459 14.375 1.00 23.04 H new ATOM 0 HG23 VAL A 15 14.608 7.252 13.099 1.00 23.04 H new ATOM 248 N GLY A 16 18.469 4.863 14.016 1.00 61.35 N ATOM 249 CA GLY A 16 19.469 3.920 14.482 1.00 72.34 C ATOM 250 C GLY A 16 20.877 4.332 14.101 1.00 71.14 C ATOM 251 O GLY A 16 21.848 3.892 14.716 1.00 75.01 O ATOM 0 H GLY A 16 18.019 4.610 13.136 1.00 61.35 H new ATOM 0 HA2 GLY A 16 19.401 3.829 15.566 1.00 72.34 H new ATOM 0 HA3 GLY A 16 19.257 2.935 14.066 1.00 72.34 H new ATOM 255 N ALA A 17 20.989 5.178 13.082 1.00 72.13 N ATOM 256 CA ALA A 17 22.288 5.649 12.620 1.00 43.53 C ATOM 257 C ALA A 17 22.756 6.852 13.432 1.00 5.11 C ATOM 258 O ALA A 17 23.737 6.769 14.172 1.00 20.13 O ATOM 259 CB ALA A 17 22.227 6.001 11.141 1.00 72.04 C ATOM 0 H ALA A 17 20.195 5.551 12.561 1.00 72.13 H new ATOM 0 HA ALA A 17 23.009 4.844 12.761 1.00 43.53 H new ATOM 0 HB1 ALA A 17 23.205 6.351 10.810 1.00 72.04 H new ATOM 0 HB2 ALA A 17 21.945 5.118 10.568 1.00 72.04 H new ATOM 0 HB3 ALA A 17 21.488 6.787 10.984 1.00 72.04 H new ATOM 265 N ILE A 18 22.050 7.968 13.288 1.00 4.43 N ATOM 266 CA ILE A 18 22.394 9.187 14.010 1.00 43.44 C ATOM 267 C ILE A 18 23.866 9.541 13.821 1.00 13.02 C ATOM 268 O ILE A 18 24.243 10.164 12.829 1.00 44.11 O ATOM 269 CB ILE A 18 22.099 9.053 15.515 1.00 11.21 C ATOM 270 CG1 ILE A 18 20.617 8.746 15.741 1.00 61.31 C ATOM 271 CG2 ILE A 18 22.499 10.324 16.249 1.00 45.31 C ATOM 272 CD1 ILE A 18 19.690 9.820 15.216 1.00 4.04 C ATOM 0 H ILE A 18 21.237 8.054 12.678 1.00 4.43 H new ATOM 0 HA ILE A 18 21.775 9.983 13.597 1.00 43.44 H new ATOM 0 HB ILE A 18 22.688 8.226 15.913 1.00 11.21 H new ATOM 0 HG12 ILE A 18 20.373 7.799 15.259 1.00 61.31 H new ATOM 0 HG13 ILE A 18 20.440 8.615 16.809 1.00 61.31 H new ATOM 0 HG21 ILE A 18 22.284 10.213 17.312 1.00 45.31 H new ATOM 0 HG22 ILE A 18 23.565 10.504 16.111 1.00 45.31 H new ATOM 0 HG23 ILE A 18 21.935 11.167 15.851 1.00 45.31 H new ATOM 0 HD11 ILE A 18 18.656 9.535 15.411 1.00 4.04 H new ATOM 0 HD12 ILE A 18 19.907 10.764 15.716 1.00 4.04 H new ATOM 0 HD13 ILE A 18 19.838 9.936 14.142 1.00 4.04 H new TER 284 ILE A 18