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= 0.0404 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.729 -0.241 0.309 1.00 41.21 N ATOM 2 CA ASP A 1 1.404 -0.390 -0.975 1.00 54.34 C ATOM 3 C ASP A 1 2.905 -0.582 -0.782 1.00 14.11 C ATOM 4 O ASP A 1 3.467 -0.258 0.264 1.00 31.14 O ATOM 5 CB ASP A 1 1.143 0.832 -1.857 1.00 51.53 C ATOM 6 CG ASP A 1 0.247 0.514 -3.038 1.00 70.10 C ATOM 7 OD1 ASP A 1 -0.638 -0.356 -2.894 1.00 40.22 O ATOM 8 OD2 ASP A 1 0.430 1.135 -4.106 1.00 20.23 O ATOM 0 H1 ASP A 1 -0.092 0.388 0.199 1.00 41.21 H new ATOM 0 H2 ASP A 1 0.409 -1.172 0.643 1.00 41.21 H new ATOM 0 H3 ASP A 1 1.388 0.167 1.002 1.00 41.21 H new ATOM 0 HA ASP A 1 1.003 -1.276 -1.467 1.00 54.34 H new ATOM 0 HB2 ASP A 1 0.683 1.618 -1.257 1.00 51.53 H new ATOM 0 HB3 ASP A 1 2.093 1.223 -2.221 1.00 51.53 H new ATOM 13 N PRO A 2 3.570 -1.122 -1.813 1.00 61.53 N ATOM 14 CA PRO A 2 5.014 -1.371 -1.781 1.00 5.33 C ATOM 15 C PRO A 2 5.825 -0.079 -1.807 1.00 63.53 C ATOM 16 O PRO A 2 6.973 -0.047 -1.363 1.00 40.02 O ATOM 17 CB PRO A 2 5.263 -2.185 -3.053 1.00 4.31 C ATOM 18 CG PRO A 2 4.154 -1.803 -3.970 1.00 54.53 C ATOM 19 CD PRO A 2 2.964 -1.533 -3.091 1.00 51.51 C ATOM 0 HA PRO A 2 5.320 -1.880 -0.867 1.00 5.33 H new ATOM 0 HB2 PRO A 2 6.235 -1.952 -3.488 1.00 4.31 H new ATOM 0 HB3 PRO A 2 5.255 -3.255 -2.846 1.00 4.31 H new ATOM 0 HG2 PRO A 2 4.416 -0.920 -4.553 1.00 54.53 H new ATOM 0 HG3 PRO A 2 3.942 -2.603 -4.680 1.00 54.53 H new ATOM 0 HD2 PRO A 2 2.328 -0.750 -3.505 1.00 51.51 H new ATOM 0 HD3 PRO A 2 2.342 -2.420 -2.974 1.00 51.51 H new ATOM 27 N ARG A 3 5.221 0.983 -2.330 1.00 62.52 N ATOM 28 CA ARG A 3 5.888 2.276 -2.415 1.00 40.21 C ATOM 29 C ARG A 3 5.627 3.105 -1.161 1.00 5.40 C ATOM 30 O ARG A 3 6.166 4.202 -1.007 1.00 65.20 O ATOM 31 CB ARG A 3 5.411 3.039 -3.652 1.00 44.42 C ATOM 32 CG ARG A 3 5.677 2.309 -4.958 1.00 72.33 C ATOM 33 CD ARG A 3 7.160 2.039 -5.154 1.00 65.31 C ATOM 34 NE ARG A 3 7.949 3.268 -5.128 1.00 33.13 N ATOM 35 CZ ARG A 3 9.274 3.293 -5.221 1.00 15.52 C ATOM 36 NH1 ARG A 3 9.955 2.163 -5.346 1.00 74.11 N ATOM 37 NH2 ARG A 3 9.920 4.452 -5.189 1.00 72.02 N ATOM 0 H ARG A 3 4.271 0.973 -2.701 1.00 62.52 H new ATOM 0 HA ARG A 3 6.960 2.099 -2.497 1.00 40.21 H new ATOM 0 HB2 ARG A 3 4.341 3.227 -3.562 1.00 44.42 H new ATOM 0 HB3 ARG A 3 5.904 4.011 -3.682 1.00 44.42 H new ATOM 0 HG2 ARG A 3 5.130 1.366 -4.967 1.00 72.33 H new ATOM 0 HG3 ARG A 3 5.301 2.903 -5.791 1.00 72.33 H new ATOM 0 HD2 ARG A 3 7.512 1.366 -4.372 1.00 65.31 H new ATOM 0 HD3 ARG A 3 7.313 1.530 -6.106 1.00 65.31 H new ATOM 0 HE ARG A 3 7.456 4.156 -5.033 1.00 33.13 H new ATOM 0 HH11 ARG A 3 9.462 1.270 -5.371 1.00 74.11 H new ATOM 0 HH12 ARG A 3 10.972 2.186 -5.417 1.00 74.11 H new ATOM 0 HH21 ARG A 3 9.399 5.324 -5.093 1.00 72.02 H new ATOM 0 HH22 ARG A 3 10.937 4.471 -5.260 1.00 72.02 H new ATOM 51 N ILE A 4 4.798 2.575 -0.269 1.00 21.32 N ATOM 52 CA ILE A 4 4.467 3.266 0.971 1.00 31.52 C ATOM 53 C ILE A 4 5.282 2.720 2.139 1.00 72.20 C ATOM 54 O ILE A 4 5.520 3.419 3.123 1.00 11.02 O ATOM 55 CB ILE A 4 2.968 3.140 1.303 1.00 61.04 C ATOM 56 CG1 ILE A 4 2.126 3.826 0.225 1.00 0.00 C ATOM 57 CG2 ILE A 4 2.676 3.738 2.671 1.00 64.31 C ATOM 58 CD1 ILE A 4 0.636 3.649 0.419 1.00 63.15 C ATOM 0 H ILE A 4 4.343 1.669 -0.382 1.00 21.32 H new ATOM 0 HA ILE A 4 4.711 4.318 0.821 1.00 31.52 H new ATOM 0 HB ILE A 4 2.704 2.083 1.327 1.00 61.04 H new ATOM 0 HG12 ILE A 4 2.359 4.891 0.216 1.00 0.00 H new ATOM 0 HG13 ILE A 4 2.407 3.430 -0.751 1.00 0.00 H new ATOM 0 HG21 ILE A 4 1.613 3.641 2.891 1.00 64.31 H new ATOM 0 HG22 ILE A 4 3.253 3.210 3.430 1.00 64.31 H new ATOM 0 HG23 ILE A 4 2.953 4.792 2.674 1.00 64.31 H new ATOM 0 HD11 ILE A 4 0.102 4.161 -0.381 1.00 63.15 H new ATOM 0 HD12 ILE A 4 0.390 2.587 0.398 1.00 63.15 H new ATOM 0 HD13 ILE A 4 0.342 4.071 1.380 1.00 63.15 H new ATOM 70 N ALA A 5 5.708 1.467 2.021 1.00 21.44 N ATOM 71 CA ALA A 5 6.500 0.828 3.065 1.00 31.13 C ATOM 72 C ALA A 5 7.976 1.189 2.933 1.00 34.42 C ATOM 73 O ALA A 5 8.698 1.261 3.927 1.00 51.31 O ATOM 74 CB ALA A 5 6.317 -0.682 3.017 1.00 2.21 C ATOM 0 H ALA A 5 5.518 0.874 1.213 1.00 21.44 H new ATOM 0 HA ALA A 5 6.148 1.195 4.029 1.00 31.13 H new ATOM 0 HB1 ALA A 5 6.914 -1.146 3.802 1.00 2.21 H new ATOM 0 HB2 ALA A 5 5.266 -0.926 3.169 1.00 2.21 H new ATOM 0 HB3 ALA A 5 6.640 -1.057 2.046 1.00 2.21 H new ATOM 80 N ALA A 6 8.417 1.413 1.700 1.00 61.11 N ATOM 81 CA ALA A 6 9.807 1.767 1.438 1.00 14.35 C ATOM 82 C ALA A 6 10.205 3.025 2.202 1.00 3.43 C ATOM 83 O ALA A 6 11.383 3.244 2.486 1.00 63.41 O ATOM 84 CB ALA A 6 10.030 1.961 -0.054 1.00 61.41 C ATOM 0 H ALA A 6 7.832 1.356 0.866 1.00 61.11 H new ATOM 0 HA ALA A 6 10.437 0.948 1.784 1.00 14.35 H new ATOM 0 HB1 ALA A 6 11.072 2.225 -0.235 1.00 61.41 H new ATOM 0 HB2 ALA A 6 9.793 1.036 -0.581 1.00 61.41 H new ATOM 0 HB3 ALA A 6 9.385 2.761 -0.417 1.00 61.41 H new ATOM 90 N ARG A 7 9.217 3.850 2.532 1.00 53.21 N ATOM 91 CA ARG A 7 9.465 5.088 3.261 1.00 24.24 C ATOM 92 C ARG A 7 9.264 4.885 4.760 1.00 15.43 C ATOM 93 O ARG A 7 9.829 5.612 5.577 1.00 73.52 O ATOM 94 CB ARG A 7 8.541 6.197 2.757 1.00 75.14 C ATOM 95 CG ARG A 7 9.281 7.384 2.163 1.00 11.44 C ATOM 96 CD ARG A 7 8.415 8.635 2.159 1.00 65.32 C ATOM 97 NE ARG A 7 7.994 9.004 0.810 1.00 64.01 N ATOM 98 CZ ARG A 7 8.773 9.649 -0.052 1.00 74.32 C ATOM 99 NH1 ARG A 7 10.006 9.993 0.292 1.00 12.31 N ATOM 100 NH2 ARG A 7 8.318 9.950 -1.262 1.00 32.42 N ATOM 0 H ARG A 7 8.236 3.683 2.306 1.00 53.21 H new ATOM 0 HA ARG A 7 10.500 5.381 3.087 1.00 24.24 H new ATOM 0 HB2 ARG A 7 7.870 5.784 2.004 1.00 75.14 H new ATOM 0 HB3 ARG A 7 7.919 6.543 3.583 1.00 75.14 H new ATOM 0 HG2 ARG A 7 10.190 7.571 2.735 1.00 11.44 H new ATOM 0 HG3 ARG A 7 9.588 7.150 1.144 1.00 11.44 H new ATOM 0 HD2 ARG A 7 7.535 8.469 2.781 1.00 65.32 H new ATOM 0 HD3 ARG A 7 8.969 9.461 2.605 1.00 65.32 H new ATOM 0 HE ARG A 7 7.051 8.753 0.513 1.00 64.01 H new ATOM 0 HH11 ARG A 7 10.359 9.763 1.221 1.00 12.31 H new ATOM 0 HH12 ARG A 7 10.601 10.488 -0.372 1.00 12.31 H new ATOM 0 HH21 ARG A 7 7.370 9.686 -1.531 1.00 32.42 H new ATOM 0 HH22 ARG A 7 8.916 10.445 -1.923 1.00 32.42 H new ATOM 114 N GLY A 8 8.453 3.893 5.114 1.00 34.15 N ATOM 115 CA GLY A 8 8.190 3.613 6.514 1.00 11.20 C ATOM 116 C GLY A 8 9.405 3.060 7.233 1.00 54.33 C ATOM 117 O GLY A 8 9.575 3.275 8.433 1.00 31.30 O ATOM 0 H GLY A 8 7.973 3.278 4.457 1.00 34.15 H new ATOM 0 HA2 GLY A 8 7.864 4.528 7.009 1.00 11.20 H new ATOM 0 HA3 GLY A 8 7.370 2.899 6.591 1.00 11.20 H new ATOM 121 N ARG A 9 10.250 2.346 6.498 1.00 65.50 N ATOM 122 CA ARG A 9 11.454 1.758 7.074 1.00 61.35 C ATOM 123 C ARG A 9 12.557 2.803 7.212 1.00 61.03 C ATOM 124 O ARG A 9 13.408 2.709 8.096 1.00 14.00 O ATOM 125 CB ARG A 9 11.944 0.595 6.208 1.00 52.31 C ATOM 126 CG ARG A 9 13.092 -0.184 6.828 1.00 61.13 C ATOM 127 CD ARG A 9 13.538 -1.328 5.930 1.00 50.41 C ATOM 128 NE ARG A 9 14.668 -2.059 6.496 1.00 63.02 N ATOM 129 CZ ARG A 9 15.023 -3.279 6.107 1.00 12.15 C ATOM 130 NH1 ARG A 9 14.339 -3.900 5.157 1.00 60.53 N ATOM 131 NH2 ARG A 9 16.064 -3.879 6.670 1.00 33.33 N ATOM 0 H ARG A 9 10.124 2.160 5.503 1.00 65.50 H new ATOM 0 HA ARG A 9 11.206 1.383 8.067 1.00 61.35 H new ATOM 0 HB2 ARG A 9 11.112 -0.085 6.023 1.00 52.31 H new ATOM 0 HB3 ARG A 9 12.260 0.982 5.239 1.00 52.31 H new ATOM 0 HG2 ARG A 9 13.932 0.486 7.009 1.00 61.13 H new ATOM 0 HG3 ARG A 9 12.784 -0.579 7.796 1.00 61.13 H new ATOM 0 HD2 ARG A 9 12.704 -2.013 5.774 1.00 50.41 H new ATOM 0 HD3 ARG A 9 13.814 -0.935 4.952 1.00 50.41 H new ATOM 0 HE ARG A 9 15.215 -1.609 7.230 1.00 63.02 H new ATOM 0 HH11 ARG A 9 13.538 -3.442 4.723 1.00 60.53 H new ATOM 0 HH12 ARG A 9 14.613 -4.836 4.860 1.00 60.53 H new ATOM 0 HH21 ARG A 9 16.592 -3.404 7.402 1.00 33.33 H new ATOM 0 HH22 ARG A 9 16.336 -4.815 6.371 1.00 33.33 H new ATOM 145 N ALA A 10 12.536 3.798 6.331 1.00 71.01 N ATOM 146 CA ALA A 10 13.533 4.861 6.355 1.00 14.34 C ATOM 147 C ALA A 10 13.545 5.571 7.705 1.00 54.42 C ATOM 148 O ALA A 10 14.593 6.013 8.175 1.00 22.23 O ATOM 149 CB ALA A 10 13.270 5.857 5.235 1.00 30.22 C ATOM 0 H ALA A 10 11.839 3.890 5.592 1.00 71.01 H new ATOM 0 HA ALA A 10 14.513 4.410 6.202 1.00 14.34 H new ATOM 0 HB1 ALA A 10 14.022 6.645 5.265 1.00 30.22 H new ATOM 0 HB2 ALA A 10 13.319 5.345 4.274 1.00 30.22 H new ATOM 0 HB3 ALA A 10 12.280 6.295 5.363 1.00 30.22 H new ATOM 155 N ARG A 11 12.373 5.679 8.322 1.00 33.33 N ATOM 156 CA ARG A 11 12.249 6.337 9.617 1.00 13.30 C ATOM 157 C ARG A 11 13.251 5.766 10.616 1.00 74.31 C ATOM 158 O ARG A 11 14.221 6.428 10.987 1.00 72.04 O ATOM 159 CB ARG A 11 10.827 6.181 10.159 1.00 74.24 C ATOM 160 CG ARG A 11 10.527 7.075 11.350 1.00 12.43 C ATOM 161 CD ARG A 11 9.106 6.876 11.853 1.00 34.11 C ATOM 162 NE ARG A 11 8.255 8.026 11.559 1.00 34.14 N ATOM 163 CZ ARG A 11 8.389 9.209 12.148 1.00 31.04 C ATOM 164 NH1 ARG A 11 9.335 9.397 13.058 1.00 63.13 N ATOM 165 NH2 ARG A 11 7.576 10.207 11.828 1.00 53.34 N ATOM 0 H ARG A 11 11.496 5.319 7.946 1.00 33.33 H new ATOM 0 HA ARG A 11 12.464 7.397 9.479 1.00 13.30 H new ATOM 0 HB2 ARG A 11 10.117 6.402 9.362 1.00 74.24 H new ATOM 0 HB3 ARG A 11 10.669 5.142 10.447 1.00 74.24 H new ATOM 0 HG2 ARG A 11 11.232 6.861 12.154 1.00 12.43 H new ATOM 0 HG3 ARG A 11 10.672 8.118 11.069 1.00 12.43 H new ATOM 0 HD2 ARG A 11 8.681 5.984 11.394 1.00 34.11 H new ATOM 0 HD3 ARG A 11 9.123 6.704 12.929 1.00 34.11 H new ATOM 0 HE ARG A 11 7.517 7.915 10.863 1.00 34.14 H new ATOM 0 HH11 ARG A 11 9.962 8.632 13.307 1.00 63.13 H new ATOM 0 HH12 ARG A 11 9.436 10.306 13.509 1.00 63.13 H new ATOM 0 HH21 ARG A 11 6.847 10.067 11.129 1.00 53.34 H new ATOM 0 HH22 ARG A 11 7.680 11.115 12.281 1.00 53.34 H new ATOM 179 N LEU A 12 13.009 4.533 11.048 1.00 2.03 N ATOM 180 CA LEU A 12 13.890 3.872 12.005 1.00 72.41 C ATOM 181 C LEU A 12 15.330 3.859 11.501 1.00 35.12 C ATOM 182 O LEU A 12 16.273 3.972 12.284 1.00 34.35 O ATOM 183 CB LEU A 12 13.414 2.440 12.261 1.00 43.42 C ATOM 184 CG LEU A 12 11.951 2.283 12.675 1.00 53.34 C ATOM 185 CD1 LEU A 12 11.620 0.820 12.921 1.00 31.51 C ATOM 186 CD2 LEU A 12 11.655 3.115 13.914 1.00 32.12 C ATOM 0 H LEU A 12 12.211 3.971 10.751 1.00 2.03 H new ATOM 0 HA LEU A 12 13.857 4.432 12.939 1.00 72.41 H new ATOM 0 HB2 LEU A 12 13.579 1.856 11.355 1.00 43.42 H new ATOM 0 HB3 LEU A 12 14.040 2.004 13.040 1.00 43.42 H new ATOM 0 HG LEU A 12 11.322 2.644 11.861 1.00 53.34 H new ATOM 0 HD11 LEU A 12 10.574 0.728 13.215 1.00 31.51 H new ATOM 0 HD12 LEU A 12 11.792 0.250 12.008 1.00 31.51 H new ATOM 0 HD13 LEU A 12 12.256 0.432 13.717 1.00 31.51 H new ATOM 0 HD21 LEU A 12 10.609 2.991 14.194 1.00 32.12 H new ATOM 0 HD22 LEU A 12 12.292 2.785 14.735 1.00 32.12 H new ATOM 0 HD23 LEU A 12 11.852 4.166 13.702 1.00 32.12 H new ATOM 198 N ARG A 13 15.491 3.723 10.189 1.00 33.21 N ATOM 199 CA ARG A 13 16.815 3.697 9.581 1.00 63.43 C ATOM 200 C ARG A 13 17.588 4.972 9.905 1.00 30.21 C ATOM 201 O ARG A 13 18.704 4.919 10.420 1.00 23.23 O ATOM 202 CB ARG A 13 16.700 3.529 8.064 1.00 3.14 C ATOM 203 CG ARG A 13 17.882 2.805 7.440 1.00 2.52 C ATOM 204 CD ARG A 13 19.174 3.586 7.625 1.00 22.03 C ATOM 205 NE ARG A 13 19.056 4.961 7.147 1.00 22.05 N ATOM 206 CZ ARG A 13 19.946 5.911 7.414 1.00 30.42 C ATOM 207 NH1 ARG A 13 21.014 5.635 8.151 1.00 54.33 N ATOM 208 NH2 ARG A 13 19.769 7.138 6.943 1.00 10.44 N ATOM 0 H ARG A 13 14.721 3.629 9.527 1.00 33.21 H new ATOM 0 HA ARG A 13 17.360 2.848 9.994 1.00 63.43 H new ATOM 0 HB2 ARG A 13 15.787 2.979 7.836 1.00 3.14 H new ATOM 0 HB3 ARG A 13 16.603 4.513 7.604 1.00 3.14 H new ATOM 0 HG2 ARG A 13 17.985 1.818 7.891 1.00 2.52 H new ATOM 0 HG3 ARG A 13 17.697 2.652 6.377 1.00 2.52 H new ATOM 0 HD2 ARG A 13 19.446 3.591 8.680 1.00 22.03 H new ATOM 0 HD3 ARG A 13 19.981 3.084 7.090 1.00 22.03 H new ATOM 0 HE ARG A 13 18.246 5.205 6.577 1.00 22.05 H new ATOM 0 HH11 ARG A 13 21.153 4.692 8.514 1.00 54.33 H new ATOM 0 HH12 ARG A 13 21.696 6.366 8.355 1.00 54.33 H new ATOM 0 HH21 ARG A 13 18.949 7.353 6.375 1.00 10.44 H new ATOM 0 HH22 ARG A 13 20.453 7.867 7.148 1.00 10.44 H new ATOM 222 N ALA A 14 16.986 6.116 9.599 1.00 12.33 N ATOM 223 CA ALA A 14 17.616 7.405 9.860 1.00 62.45 C ATOM 224 C ALA A 14 18.005 7.539 11.328 1.00 61.31 C ATOM 225 O ALA A 14 19.120 7.949 11.650 1.00 24.42 O ATOM 226 CB ALA A 14 16.687 8.539 9.452 1.00 63.42 C ATOM 0 H ALA A 14 16.063 6.177 9.170 1.00 12.33 H new ATOM 0 HA ALA A 14 18.526 7.464 9.264 1.00 62.45 H new ATOM 0 HB1 ALA A 14 17.170 9.495 9.652 1.00 63.42 H new ATOM 0 HB2 ALA A 14 16.464 8.461 8.388 1.00 63.42 H new ATOM 0 HB3 ALA A 14 15.761 8.474 10.023 1.00 63.42 H new ATOM 232 N VAL A 15 17.078 7.191 12.215 1.00 1.41 N ATOM 233 CA VAL A 15 17.324 7.273 13.650 1.00 64.22 C ATOM 234 C VAL A 15 18.508 6.401 14.054 1.00 10.25 C ATOM 235 O VAL A 15 19.270 6.750 14.955 1.00 32.13 O ATOM 236 CB VAL A 15 16.085 6.844 14.457 1.00 21.53 C ATOM 237 CG1 VAL A 15 16.353 6.962 15.950 1.00 53.11 C ATOM 238 CG2 VAL A 15 14.875 7.674 14.057 1.00 71.44 C ATOM 0 H VAL A 15 16.150 6.850 11.965 1.00 1.41 H new ATOM 0 HA VAL A 15 17.551 8.315 13.874 1.00 64.22 H new ATOM 0 HB VAL A 15 15.870 5.799 14.232 1.00 21.53 H new ATOM 0 HG11 VAL A 15 15.466 6.655 16.504 1.00 53.11 H new ATOM 0 HG12 VAL A 15 17.191 6.320 16.221 1.00 53.11 H new ATOM 0 HG13 VAL A 15 16.594 7.996 16.196 1.00 53.11 H new ATOM 0 HG21 VAL A 15 14.008 7.357 14.637 1.00 71.44 H new ATOM 0 HG22 VAL A 15 15.076 8.728 14.251 1.00 71.44 H new ATOM 0 HG23 VAL A 15 14.672 7.533 12.995 1.00 71.44 H new ATOM 248 N GLY A 16 18.656 5.264 13.381 1.00 5.22 N ATOM 249 CA GLY A 16 19.750 4.360 13.685 1.00 61.23 C ATOM 250 C GLY A 16 21.107 5.014 13.518 1.00 41.41 C ATOM 251 O GLY A 16 22.100 4.552 14.080 1.00 53.33 O ATOM 0 H GLY A 16 18.038 4.953 12.631 1.00 5.22 H new ATOM 0 HA2 GLY A 16 19.647 4.001 14.709 1.00 61.23 H new ATOM 0 HA3 GLY A 16 19.688 3.488 13.034 1.00 61.23 H new ATOM 255 N ALA A 17 21.151 6.093 12.742 1.00 31.43 N ATOM 256 CA ALA A 17 22.396 6.812 12.503 1.00 21.34 C ATOM 257 C ALA A 17 22.808 7.618 13.730 1.00 2.41 C ATOM 258 O ALA A 17 23.994 7.865 13.952 1.00 11.33 O ATOM 259 CB ALA A 17 22.256 7.723 11.293 1.00 75.20 C ATOM 0 H ALA A 17 20.338 6.488 12.268 1.00 31.43 H new ATOM 0 HA ALA A 17 23.177 6.079 12.303 1.00 21.34 H new ATOM 0 HB1 ALA A 17 23.194 8.254 11.127 1.00 75.20 H new ATOM 0 HB2 ALA A 17 22.016 7.125 10.413 1.00 75.20 H new ATOM 0 HB3 ALA A 17 21.458 8.444 11.471 1.00 75.20 H new ATOM 265 N ILE A 18 21.823 8.027 14.522 1.00 32.33 N ATOM 266 CA ILE A 18 22.084 8.805 15.726 1.00 1.35 C ATOM 267 C ILE A 18 22.965 10.012 15.420 1.00 15.25 C ATOM 268 O ILE A 18 24.184 9.961 15.581 1.00 10.32 O ATOM 269 CB ILE A 18 22.763 7.951 16.813 1.00 64.20 C ATOM 270 CG1 ILE A 18 21.881 6.755 17.178 1.00 1.31 C ATOM 271 CG2 ILE A 18 23.057 8.795 18.044 1.00 30.01 C ATOM 272 CD1 ILE A 18 22.612 5.431 17.140 1.00 14.33 C ATOM 0 H ILE A 18 20.836 7.832 14.351 1.00 32.33 H new ATOM 0 HA ILE A 18 21.117 9.147 16.096 1.00 1.35 H new ATOM 0 HB ILE A 18 23.708 7.575 16.421 1.00 64.20 H new ATOM 0 HG12 ILE A 18 21.472 6.907 18.177 1.00 1.31 H new ATOM 0 HG13 ILE A 18 21.036 6.714 16.491 1.00 1.31 H new ATOM 0 HG21 ILE A 18 23.537 8.177 18.803 1.00 30.01 H new ATOM 0 HG22 ILE A 18 23.720 9.616 17.772 1.00 30.01 H new ATOM 0 HG23 ILE A 18 22.125 9.198 18.440 1.00 30.01 H new ATOM 0 HD11 ILE A 18 21.925 4.628 17.409 1.00 14.33 H new ATOM 0 HD12 ILE A 18 22.997 5.257 16.135 1.00 14.33 H new ATOM 0 HD13 ILE A 18 23.441 5.452 17.848 1.00 14.33 H new TER 284 ILE A 18