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= 0.037 (180deg=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.507 -0.739 0.768 1.00 53.04 N ATOM 2 CA ASP A 1 2.050 -0.647 -0.582 1.00 63.25 C ATOM 3 C ASP A 1 3.571 -0.763 -0.565 1.00 3.01 C ATOM 4 O ASP A 1 4.222 -0.562 0.461 1.00 51.22 O ATOM 5 CB ASP A 1 1.634 0.672 -1.234 1.00 44.51 C ATOM 6 CG ASP A 1 0.501 0.497 -2.226 1.00 31.35 C ATOM 7 OD1 ASP A 1 -0.577 0.017 -1.816 1.00 11.02 O ATOM 8 OD2 ASP A 1 0.692 0.840 -3.411 1.00 34.41 O ATOM 0 H1 ASP A 1 0.719 -0.068 0.872 1.00 53.04 H new ATOM 0 H2 ASP A 1 1.164 -1.706 0.939 1.00 53.04 H new ATOM 0 H3 ASP A 1 2.251 -0.509 1.458 1.00 53.04 H new ATOM 0 HA ASP A 1 1.647 -1.474 -1.166 1.00 63.25 H new ATOM 0 HB2 ASP A 1 1.329 1.376 -0.460 1.00 44.51 H new ATOM 0 HB3 ASP A 1 2.493 1.109 -1.742 1.00 44.51 H new ATOM 13 N PRO A 2 4.153 -1.096 -1.727 1.00 22.04 N ATOM 14 CA PRO A 2 5.604 -1.247 -1.871 1.00 2.24 C ATOM 15 C PRO A 2 6.338 0.086 -1.772 1.00 41.35 C ATOM 16 O PRO A 2 7.484 0.143 -1.326 1.00 40.32 O ATOM 17 CB PRO A 2 5.762 -1.842 -3.272 1.00 73.00 C ATOM 18 CG PRO A 2 4.543 -1.404 -4.009 1.00 4.32 C ATOM 19 CD PRO A 2 3.439 -1.351 -2.989 1.00 44.42 C ATOM 0 HA PRO A 2 6.030 -1.865 -1.081 1.00 2.24 H new ATOM 0 HB2 PRO A 2 6.669 -1.480 -3.756 1.00 73.00 H new ATOM 0 HB3 PRO A 2 5.833 -2.929 -3.235 1.00 73.00 H new ATOM 0 HG2 PRO A 2 4.695 -0.428 -4.470 1.00 4.32 H new ATOM 0 HG3 PRO A 2 4.300 -2.101 -4.811 1.00 4.32 H new ATOM 0 HD2 PRO A 2 2.723 -0.560 -3.213 1.00 44.42 H new ATOM 0 HD3 PRO A 2 2.880 -2.286 -2.953 1.00 44.42 H new ATOM 27 N ARG A 3 5.671 1.156 -2.192 1.00 15.23 N ATOM 28 CA ARG A 3 6.260 2.489 -2.152 1.00 23.15 C ATOM 29 C ARG A 3 5.958 3.178 -0.824 1.00 34.41 C ATOM 30 O ARG A 3 6.432 4.284 -0.565 1.00 63.11 O ATOM 31 CB ARG A 3 5.734 3.338 -3.310 1.00 62.13 C ATOM 32 CG ARG A 3 6.036 2.752 -4.680 1.00 53.41 C ATOM 33 CD ARG A 3 6.459 3.830 -5.666 1.00 2.33 C ATOM 34 NE ARG A 3 5.322 4.376 -6.402 1.00 0.33 N ATOM 35 CZ ARG A 3 5.413 5.403 -7.239 1.00 44.41 C ATOM 36 NH1 ARG A 3 6.583 5.993 -7.446 1.00 20.52 N ATOM 37 NH2 ARG A 3 4.333 5.843 -7.872 1.00 62.12 N ATOM 0 H ARG A 3 4.722 1.126 -2.564 1.00 15.23 H new ATOM 0 HA ARG A 3 7.340 2.384 -2.250 1.00 23.15 H new ATOM 0 HB2 ARG A 3 4.655 3.455 -3.204 1.00 62.13 H new ATOM 0 HB3 ARG A 3 6.170 4.335 -3.246 1.00 62.13 H new ATOM 0 HG2 ARG A 3 6.827 2.007 -4.592 1.00 53.41 H new ATOM 0 HG3 ARG A 3 5.154 2.237 -5.059 1.00 53.41 H new ATOM 0 HD2 ARG A 3 6.963 4.634 -5.130 1.00 2.33 H new ATOM 0 HD3 ARG A 3 7.180 3.415 -6.370 1.00 2.33 H new ATOM 0 HE ARG A 3 4.408 3.945 -6.266 1.00 0.33 H new ATOM 0 HH11 ARG A 3 7.416 5.658 -6.962 1.00 20.52 H new ATOM 0 HH12 ARG A 3 6.650 6.782 -8.089 1.00 20.52 H new ATOM 0 HH21 ARG A 3 3.431 5.392 -7.716 1.00 62.12 H new ATOM 0 HH22 ARG A 3 4.404 6.632 -8.515 1.00 62.12 H new ATOM 51 N ILE A 4 5.165 2.516 0.012 1.00 12.14 N ATOM 52 CA ILE A 4 4.800 3.064 1.313 1.00 53.43 C ATOM 53 C ILE A 4 5.650 2.458 2.424 1.00 63.14 C ATOM 54 O ILE A 4 5.852 3.072 3.471 1.00 50.35 O ATOM 55 CB ILE A 4 3.312 2.820 1.629 1.00 3.30 C ATOM 56 CG1 ILE A 4 2.427 3.556 0.621 1.00 13.24 C ATOM 57 CG2 ILE A 4 2.993 3.266 3.048 1.00 35.11 C ATOM 58 CD1 ILE A 4 2.572 5.061 0.675 1.00 20.11 C ATOM 0 H ILE A 4 4.763 1.600 -0.188 1.00 12.14 H new ATOM 0 HA ILE A 4 4.982 4.138 1.265 1.00 53.43 H new ATOM 0 HB ILE A 4 3.108 1.752 1.550 1.00 3.30 H new ATOM 0 HG12 ILE A 4 2.671 3.211 -0.384 1.00 13.24 H new ATOM 0 HG13 ILE A 4 1.385 3.293 0.804 1.00 13.24 H new ATOM 0 HG21 ILE A 4 1.938 3.088 3.257 1.00 35.11 H new ATOM 0 HG22 ILE A 4 3.603 2.701 3.753 1.00 35.11 H new ATOM 0 HG23 ILE A 4 3.209 4.329 3.152 1.00 35.11 H new ATOM 0 HD11 ILE A 4 1.916 5.517 -0.066 1.00 20.11 H new ATOM 0 HD12 ILE A 4 2.300 5.417 1.668 1.00 20.11 H new ATOM 0 HD13 ILE A 4 3.605 5.335 0.462 1.00 20.11 H new ATOM 70 N ALA A 5 6.148 1.249 2.187 1.00 62.32 N ATOM 71 CA ALA A 5 6.981 0.560 3.165 1.00 14.35 C ATOM 72 C ALA A 5 8.432 1.018 3.070 1.00 21.04 C ATOM 73 O ALA A 5 9.154 1.036 4.067 1.00 33.22 O ATOM 74 CB ALA A 5 6.886 -0.946 2.972 1.00 4.02 C ATOM 0 H ALA A 5 5.989 0.726 1.326 1.00 62.32 H new ATOM 0 HA ALA A 5 6.613 0.811 4.160 1.00 14.35 H new ATOM 0 HB1 ALA A 5 7.513 -1.448 3.709 1.00 4.02 H new ATOM 0 HB2 ALA A 5 5.851 -1.265 3.099 1.00 4.02 H new ATOM 0 HB3 ALA A 5 7.225 -1.206 1.969 1.00 4.02 H new ATOM 80 N ALA A 6 8.854 1.387 1.865 1.00 32.42 N ATOM 81 CA ALA A 6 10.219 1.845 1.641 1.00 50.52 C ATOM 82 C ALA A 6 10.547 3.044 2.524 1.00 3.42 C ATOM 83 O ALA A 6 11.712 3.303 2.828 1.00 31.22 O ATOM 84 CB ALA A 6 10.424 2.196 0.174 1.00 14.15 C ATOM 0 H ALA A 6 8.270 1.378 1.029 1.00 32.42 H new ATOM 0 HA ALA A 6 10.897 1.034 1.907 1.00 50.52 H new ATOM 0 HB1 ALA A 6 11.448 2.537 0.021 1.00 14.15 H new ATOM 0 HB2 ALA A 6 10.239 1.315 -0.440 1.00 14.15 H new ATOM 0 HB3 ALA A 6 9.732 2.988 -0.111 1.00 14.15 H new ATOM 90 N ARG A 7 9.514 3.773 2.932 1.00 12.43 N ATOM 91 CA ARG A 7 9.693 4.946 3.779 1.00 4.43 C ATOM 92 C ARG A 7 9.512 4.587 5.251 1.00 14.21 C ATOM 93 O ARG A 7 10.038 5.262 6.135 1.00 55.30 O ATOM 94 CB ARG A 7 8.703 6.043 3.385 1.00 55.22 C ATOM 95 CG ARG A 7 9.365 7.364 3.031 1.00 5.53 C ATOM 96 CD ARG A 7 8.364 8.508 3.033 1.00 54.42 C ATOM 97 NE ARG A 7 8.317 9.197 1.746 1.00 75.45 N ATOM 98 CZ ARG A 7 9.301 9.959 1.284 1.00 42.24 C ATOM 99 NH1 ARG A 7 10.404 10.130 2.000 1.00 52.02 N ATOM 100 NH2 ARG A 7 9.184 10.553 0.102 1.00 21.54 N ATOM 0 H ARG A 7 8.544 3.572 2.690 1.00 12.43 H new ATOM 0 HA ARG A 7 10.709 5.315 3.635 1.00 4.43 H new ATOM 0 HB2 ARG A 7 8.116 5.701 2.533 1.00 55.22 H new ATOM 0 HB3 ARG A 7 8.007 6.205 4.208 1.00 55.22 H new ATOM 0 HG2 ARG A 7 10.162 7.575 3.744 1.00 5.53 H new ATOM 0 HG3 ARG A 7 9.829 7.287 2.048 1.00 5.53 H new ATOM 0 HD2 ARG A 7 7.373 8.122 3.274 1.00 54.42 H new ATOM 0 HD3 ARG A 7 8.628 9.219 3.815 1.00 54.42 H new ATOM 0 HE ARG A 7 7.482 9.087 1.170 1.00 75.45 H new ATOM 0 HH11 ARG A 7 10.498 9.675 2.908 1.00 52.02 H new ATOM 0 HH12 ARG A 7 11.158 10.716 1.642 1.00 52.02 H new ATOM 0 HH21 ARG A 7 8.337 10.424 -0.452 1.00 21.54 H new ATOM 0 HH22 ARG A 7 9.941 11.138 -0.252 1.00 21.54 H new ATOM 114 N GLY A 8 8.762 3.519 5.506 1.00 21.13 N ATOM 115 CA GLY A 8 8.524 3.089 6.872 1.00 54.13 C ATOM 116 C GLY A 8 9.772 2.542 7.534 1.00 64.53 C ATOM 117 O GLY A 8 9.939 2.654 8.748 1.00 23.32 O ATOM 0 H GLY A 8 8.315 2.944 4.792 1.00 21.13 H new ATOM 0 HA2 GLY A 8 8.147 3.930 7.454 1.00 54.13 H new ATOM 0 HA3 GLY A 8 7.748 2.324 6.879 1.00 54.13 H new ATOM 121 N ARG A 9 10.651 1.946 6.734 1.00 4.03 N ATOM 122 CA ARG A 9 11.890 1.376 7.251 1.00 41.25 C ATOM 123 C ARG A 9 12.987 2.435 7.324 1.00 75.13 C ATOM 124 O ARG A 9 13.809 2.429 8.239 1.00 15.14 O ATOM 125 CB ARG A 9 12.348 0.213 6.369 1.00 73.12 C ATOM 126 CG ARG A 9 13.533 -0.551 6.935 1.00 21.24 C ATOM 127 CD ARG A 9 14.482 -1.002 5.836 1.00 4.32 C ATOM 128 NE ARG A 9 14.754 -2.435 5.901 1.00 20.21 N ATOM 129 CZ ARG A 9 15.542 -2.993 6.813 1.00 20.43 C ATOM 130 NH1 ARG A 9 16.133 -2.243 7.733 1.00 54.53 N ATOM 131 NH2 ARG A 9 15.740 -4.305 6.807 1.00 22.42 N ATOM 0 H ARG A 9 10.528 1.845 5.726 1.00 4.03 H new ATOM 0 HA ARG A 9 11.698 1.006 8.258 1.00 41.25 H new ATOM 0 HB2 ARG A 9 11.515 -0.476 6.230 1.00 73.12 H new ATOM 0 HB3 ARG A 9 12.612 0.597 5.384 1.00 73.12 H new ATOM 0 HG2 ARG A 9 14.069 0.080 7.644 1.00 21.24 H new ATOM 0 HG3 ARG A 9 13.176 -1.420 7.488 1.00 21.24 H new ATOM 0 HD2 ARG A 9 14.053 -0.758 4.864 1.00 4.32 H new ATOM 0 HD3 ARG A 9 15.419 -0.451 5.918 1.00 4.32 H new ATOM 0 HE ARG A 9 14.315 -3.041 5.208 1.00 20.21 H new ATOM 0 HH11 ARG A 9 15.983 -1.234 7.742 1.00 54.53 H new ATOM 0 HH12 ARG A 9 16.737 -2.675 8.432 1.00 54.53 H new ATOM 0 HH21 ARG A 9 15.287 -4.886 6.102 1.00 22.42 H new ATOM 0 HH22 ARG A 9 16.345 -4.733 7.508 1.00 22.42 H new ATOM 145 N ALA A 10 12.992 3.342 6.352 1.00 31.22 N ATOM 146 CA ALA A 10 13.986 4.407 6.307 1.00 13.23 C ATOM 147 C ALA A 10 13.964 5.233 7.589 1.00 21.44 C ATOM 148 O ALA A 10 15.009 5.657 8.083 1.00 12.12 O ATOM 149 CB ALA A 10 13.748 5.300 5.098 1.00 0.15 C ATOM 0 H ALA A 10 12.319 3.360 5.586 1.00 31.22 H new ATOM 0 HA ALA A 10 14.971 3.948 6.218 1.00 13.23 H new ATOM 0 HB1 ALA A 10 14.498 6.091 5.077 1.00 0.15 H new ATOM 0 HB2 ALA A 10 13.821 4.706 4.187 1.00 0.15 H new ATOM 0 HB3 ALA A 10 12.754 5.743 5.163 1.00 0.15 H new ATOM 155 N ARG A 11 12.768 5.457 8.123 1.00 32.21 N ATOM 156 CA ARG A 11 12.611 6.233 9.347 1.00 54.30 C ATOM 157 C ARG A 11 13.520 5.700 10.450 1.00 61.30 C ATOM 158 O ARG A 11 14.505 6.340 10.821 1.00 61.50 O ATOM 159 CB ARG A 11 11.154 6.202 9.813 1.00 72.23 C ATOM 160 CG ARG A 11 10.841 7.213 10.903 1.00 0.14 C ATOM 161 CD ARG A 11 9.385 7.135 11.335 1.00 71.13 C ATOM 162 NE ARG A 11 8.486 7.698 10.331 1.00 12.01 N ATOM 163 CZ ARG A 11 7.165 7.734 10.465 1.00 33.13 C ATOM 164 NH1 ARG A 11 6.592 7.242 11.556 1.00 42.35 N ATOM 165 NH2 ARG A 11 6.413 8.263 9.508 1.00 25.00 N ATOM 0 H ARG A 11 11.894 5.112 7.727 1.00 32.21 H new ATOM 0 HA ARG A 11 12.895 7.263 9.132 1.00 54.30 H new ATOM 0 HB2 ARG A 11 10.504 6.389 8.958 1.00 72.23 H new ATOM 0 HB3 ARG A 11 10.920 5.202 10.179 1.00 72.23 H new ATOM 0 HG2 ARG A 11 11.487 7.034 11.763 1.00 0.14 H new ATOM 0 HG3 ARG A 11 11.061 8.218 10.543 1.00 0.14 H new ATOM 0 HD2 ARG A 11 9.117 6.095 11.519 1.00 71.13 H new ATOM 0 HD3 ARG A 11 9.257 7.669 12.277 1.00 71.13 H new ATOM 0 HE ARG A 11 8.895 8.085 9.480 1.00 12.01 H new ATOM 0 HH11 ARG A 11 7.166 6.835 12.294 1.00 42.35 H new ATOM 0 HH12 ARG A 11 5.577 7.271 11.656 1.00 42.35 H new ATOM 0 HH21 ARG A 11 6.849 8.643 8.668 1.00 25.00 H new ATOM 0 HH22 ARG A 11 5.399 8.290 9.613 1.00 25.00 H new ATOM 179 N LEU A 12 13.183 4.525 10.971 1.00 62.14 N ATOM 180 CA LEU A 12 13.969 3.905 12.032 1.00 71.22 C ATOM 181 C LEU A 12 15.436 3.794 11.630 1.00 40.24 C ATOM 182 O LEU A 12 16.326 3.817 12.480 1.00 44.05 O ATOM 183 CB LEU A 12 13.413 2.518 12.362 1.00 53.55 C ATOM 184 CG LEU A 12 11.950 2.470 12.805 1.00 1.10 C ATOM 185 CD1 LEU A 12 11.534 1.041 13.118 1.00 42.11 C ATOM 186 CD2 LEU A 12 11.729 3.369 14.013 1.00 22.52 C ATOM 0 H LEU A 12 12.371 3.983 10.676 1.00 62.14 H new ATOM 0 HA LEU A 12 13.901 4.538 12.917 1.00 71.22 H new ATOM 0 HB2 LEU A 12 13.527 1.884 11.483 1.00 53.55 H new ATOM 0 HB3 LEU A 12 14.025 2.081 13.151 1.00 53.55 H new ATOM 0 HG LEU A 12 11.330 2.836 11.987 1.00 1.10 H new ATOM 0 HD11 LEU A 12 10.490 1.026 13.432 1.00 42.11 H new ATOM 0 HD12 LEU A 12 11.654 0.424 12.228 1.00 42.11 H new ATOM 0 HD13 LEU A 12 12.159 0.647 13.919 1.00 42.11 H new ATOM 0 HD21 LEU A 12 10.683 3.323 14.315 1.00 22.52 H new ATOM 0 HD22 LEU A 12 12.359 3.033 14.837 1.00 22.52 H new ATOM 0 HD23 LEU A 12 11.987 4.396 13.754 1.00 22.52 H new ATOM 198 N ARG A 13 15.680 3.676 10.329 1.00 42.35 N ATOM 199 CA ARG A 13 17.039 3.563 9.813 1.00 5.45 C ATOM 200 C ARG A 13 17.879 4.768 10.227 1.00 44.42 C ATOM 201 O ARG A 13 18.945 4.619 10.823 1.00 3.33 O ATOM 202 CB ARG A 13 17.021 3.440 8.289 1.00 62.22 C ATOM 203 CG ARG A 13 18.188 2.643 7.728 1.00 31.13 C ATOM 204 CD ARG A 13 19.518 3.319 8.025 1.00 74.51 C ATOM 205 NE ARG A 13 20.472 3.151 6.933 1.00 64.23 N ATOM 206 CZ ARG A 13 21.044 1.991 6.628 1.00 40.12 C ATOM 207 NH1 ARG A 13 20.758 0.903 7.329 1.00 23.21 N ATOM 208 NH2 ARG A 13 21.903 1.918 5.619 1.00 1.41 N ATOM 0 H ARG A 13 14.954 3.656 9.613 1.00 42.35 H new ATOM 0 HA ARG A 13 17.488 2.665 10.237 1.00 5.45 H new ATOM 0 HB2 ARG A 13 16.088 2.967 7.982 1.00 62.22 H new ATOM 0 HB3 ARG A 13 17.031 4.439 7.852 1.00 62.22 H new ATOM 0 HG2 ARG A 13 18.185 1.640 8.156 1.00 31.13 H new ATOM 0 HG3 ARG A 13 18.068 2.530 6.650 1.00 31.13 H new ATOM 0 HD2 ARG A 13 19.353 4.382 8.202 1.00 74.51 H new ATOM 0 HD3 ARG A 13 19.939 2.905 8.941 1.00 74.51 H new ATOM 0 HE ARG A 13 20.713 3.969 6.373 1.00 64.23 H new ATOM 0 HH11 ARG A 13 20.098 0.955 8.105 1.00 23.21 H new ATOM 0 HH12 ARG A 13 21.198 0.014 7.093 1.00 23.21 H new ATOM 0 HH21 ARG A 13 22.125 2.753 5.077 1.00 1.41 H new ATOM 0 HH22 ARG A 13 22.341 1.027 5.386 1.00 1.41 H new ATOM 222 N ALA A 14 17.391 5.962 9.905 1.00 62.13 N ATOM 223 CA ALA A 14 18.096 7.192 10.244 1.00 53.14 C ATOM 224 C ALA A 14 18.172 7.383 11.755 1.00 72.34 C ATOM 225 O ALA A 14 19.187 7.836 12.283 1.00 62.10 O ATOM 226 CB ALA A 14 17.414 8.387 9.593 1.00 65.23 C ATOM 0 H ALA A 14 16.510 6.103 9.410 1.00 62.13 H new ATOM 0 HA ALA A 14 19.114 7.115 9.862 1.00 53.14 H new ATOM 0 HB1 ALA A 14 17.951 9.299 9.854 1.00 65.23 H new ATOM 0 HB2 ALA A 14 17.417 8.262 8.510 1.00 65.23 H new ATOM 0 HB3 ALA A 14 16.386 8.457 9.948 1.00 65.23 H new ATOM 232 N VAL A 15 17.091 7.034 12.446 1.00 50.54 N ATOM 233 CA VAL A 15 17.036 7.167 13.897 1.00 73.04 C ATOM 234 C VAL A 15 18.007 6.207 14.574 1.00 60.45 C ATOM 235 O VAL A 15 18.477 6.461 15.682 1.00 72.23 O ATOM 236 CB VAL A 15 15.615 6.904 14.430 1.00 20.04 C ATOM 237 CG1 VAL A 15 15.578 7.048 15.944 1.00 22.33 C ATOM 238 CG2 VAL A 15 14.617 7.845 13.773 1.00 74.41 C ATOM 0 H VAL A 15 16.242 6.657 12.024 1.00 50.54 H new ATOM 0 HA VAL A 15 17.321 8.192 14.133 1.00 73.04 H new ATOM 0 HB VAL A 15 15.335 5.881 14.179 1.00 20.04 H new ATOM 0 HG11 VAL A 15 14.566 6.859 16.303 1.00 22.33 H new ATOM 0 HG12 VAL A 15 16.263 6.330 16.395 1.00 22.33 H new ATOM 0 HG13 VAL A 15 15.878 8.059 16.221 1.00 22.33 H new ATOM 0 HG21 VAL A 15 13.618 7.645 14.161 1.00 74.41 H new ATOM 0 HG22 VAL A 15 14.892 8.877 13.992 1.00 74.41 H new ATOM 0 HG23 VAL A 15 14.625 7.688 12.694 1.00 74.41 H new ATOM 248 N GLY A 16 18.305 5.101 13.898 1.00 32.51 N ATOM 249 CA GLY A 16 19.219 4.118 14.450 1.00 44.14 C ATOM 250 C GLY A 16 20.670 4.536 14.315 1.00 41.54 C ATOM 251 O GLY A 16 21.535 4.042 15.037 1.00 43.50 O ATOM 0 H GLY A 16 17.930 4.869 12.978 1.00 32.51 H new ATOM 0 HA2 GLY A 16 18.986 3.961 15.503 1.00 44.14 H new ATOM 0 HA3 GLY A 16 19.070 3.164 13.944 1.00 44.14 H new ATOM 255 N ALA A 17 20.937 5.449 13.386 1.00 63.54 N ATOM 256 CA ALA A 17 22.293 5.933 13.159 1.00 41.25 C ATOM 257 C ALA A 17 22.718 6.908 14.251 1.00 12.14 C ATOM 258 O ALA A 17 23.905 7.044 14.547 1.00 3.52 O ATOM 259 CB ALA A 17 22.396 6.593 11.791 1.00 33.42 C ATOM 0 H ALA A 17 20.232 5.868 12.779 1.00 63.54 H new ATOM 0 HA ALA A 17 22.967 5.077 13.190 1.00 41.25 H new ATOM 0 HB1 ALA A 17 23.414 6.950 11.635 1.00 33.42 H new ATOM 0 HB2 ALA A 17 22.143 5.868 11.017 1.00 33.42 H new ATOM 0 HB3 ALA A 17 21.705 7.434 11.740 1.00 33.42 H new ATOM 265 N ILE A 18 21.741 7.584 14.847 1.00 41.10 N ATOM 266 CA ILE A 18 22.015 8.546 15.907 1.00 11.13 C ATOM 267 C ILE A 18 22.554 7.852 17.154 1.00 72.05 C ATOM 268 O ILE A 18 23.757 7.867 17.414 1.00 31.32 O ATOM 269 CB ILE A 18 20.752 9.344 16.283 1.00 4.02 C ATOM 270 CG1 ILE A 18 20.113 9.948 15.031 1.00 12.14 C ATOM 271 CG2 ILE A 18 21.094 10.434 17.288 1.00 23.34 C ATOM 272 CD1 ILE A 18 21.003 10.941 14.317 1.00 12.23 C ATOM 0 H ILE A 18 20.753 7.483 14.614 1.00 41.10 H new ATOM 0 HA ILE A 18 22.768 9.233 15.522 1.00 11.13 H new ATOM 0 HB ILE A 18 20.034 8.665 16.743 1.00 4.02 H new ATOM 0 HG12 ILE A 18 19.853 9.144 14.342 1.00 12.14 H new ATOM 0 HG13 ILE A 18 19.182 10.442 15.310 1.00 12.14 H new ATOM 0 HG21 ILE A 18 20.192 10.989 17.544 1.00 23.34 H new ATOM 0 HG22 ILE A 18 21.509 9.981 18.188 1.00 23.34 H new ATOM 0 HG23 ILE A 18 21.827 11.113 16.853 1.00 23.34 H new ATOM 0 HD11 ILE A 18 20.485 11.328 13.439 1.00 12.23 H new ATOM 0 HD12 ILE A 18 21.242 11.764 14.990 1.00 12.23 H new ATOM 0 HD13 ILE A 18 21.924 10.447 14.006 1.00 12.23 H new TER 284 ILE A 18