USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 133 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 2 THR OG1 : rot -41:sc= 0.279 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 13.664 2.101 -2.285 1.00 0.00 N ATOM 19 CA THR A 2 14.310 1.729 -1.033 1.00 0.00 C ATOM 20 C THR A 2 13.367 0.905 -0.159 1.00 0.00 C ATOM 21 O THR A 2 12.157 0.890 -0.382 1.00 0.00 O ATOM 22 CB THR A 2 14.764 2.983 -0.284 1.00 0.00 C ATOM 23 OG1 THR A 2 13.749 3.972 -0.297 1.00 0.00 O ATOM 24 CG2 THR A 2 16.014 3.605 -0.868 1.00 0.00 C ATOM 0 HA THR A 2 15.182 1.118 -1.264 1.00 0.00 H new ATOM 0 HB THR A 2 14.979 2.651 0.732 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.333 4.002 -1.184 1.00 0.00 H new ATOM 0 HG21 THR A 2 16.283 4.490 -0.292 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.831 2.884 -0.830 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.829 3.889 -1.904 1.00 0.00 H new ATOM 32 N PRO A 3 13.911 0.205 0.852 1.00 0.00 N ATOM 33 CA PRO A 3 13.111 -0.626 1.759 1.00 0.00 C ATOM 34 C PRO A 3 11.904 0.119 2.320 1.00 0.00 C ATOM 35 O PRO A 3 10.788 -0.401 2.321 1.00 0.00 O ATOM 36 CB PRO A 3 14.094 -0.973 2.878 1.00 0.00 C ATOM 37 CG PRO A 3 15.434 -0.918 2.231 1.00 0.00 C ATOM 38 CD PRO A 3 15.348 0.164 1.190 1.00 0.00 C ATOM 0 HA PRO A 3 12.694 -1.497 1.253 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.022 -0.264 3.703 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.893 -1.962 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.211 -0.695 2.962 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.688 -1.876 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.697 1.122 1.577 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.959 -0.069 0.318 1.00 0.00 H new ATOM 46 N ALA A 4 12.134 1.338 2.795 1.00 0.00 N ATOM 47 CA ALA A 4 11.064 2.152 3.357 1.00 0.00 C ATOM 48 C ALA A 4 10.001 2.460 2.308 1.00 0.00 C ATOM 49 O ALA A 4 8.806 2.298 2.553 1.00 0.00 O ATOM 50 CB ALA A 4 11.628 3.441 3.935 1.00 0.00 C ATOM 0 H ALA A 4 13.051 1.784 2.802 1.00 0.00 H new ATOM 0 HA ALA A 4 10.592 1.584 4.159 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.817 4.039 4.351 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.345 3.204 4.721 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.127 4.005 3.147 1.00 0.00 H new ATOM 56 N GLN A 5 10.446 2.904 1.136 1.00 0.00 N ATOM 57 CA GLN A 5 9.534 3.233 0.047 1.00 0.00 C ATOM 58 C GLN A 5 8.701 2.019 -0.348 1.00 0.00 C ATOM 59 O GLN A 5 7.495 2.124 -0.569 1.00 0.00 O ATOM 60 CB GLN A 5 10.316 3.746 -1.165 1.00 0.00 C ATOM 61 CG GLN A 5 10.558 5.246 -1.142 1.00 0.00 C ATOM 62 CD GLN A 5 10.281 5.903 -2.480 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.203 6.454 -2.703 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.256 5.846 -3.380 1.00 0.00 N ATOM 0 H GLN A 5 11.432 3.044 0.917 1.00 0.00 H new ATOM 0 HA GLN A 5 8.861 4.017 0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.276 3.232 -1.211 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.772 3.488 -2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.925 5.701 -0.380 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.591 5.439 -0.854 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.134 5.379 -3.152 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.127 6.269 -4.299 1.00 0.00 H new ATOM 73 N ARG A 6 9.355 0.865 -0.432 1.00 0.00 N ATOM 74 CA ARG A 6 8.676 -0.372 -0.796 1.00 0.00 C ATOM 75 C ARG A 6 7.649 -0.758 0.263 1.00 0.00 C ATOM 76 O ARG A 6 6.450 -0.812 -0.011 1.00 0.00 O ATOM 77 CB ARG A 6 9.696 -1.501 -0.978 1.00 0.00 C ATOM 78 CG ARG A 6 9.621 -2.175 -2.338 1.00 0.00 C ATOM 79 CD ARG A 6 9.385 -3.673 -2.214 1.00 0.00 C ATOM 80 NE ARG A 6 8.031 -4.049 -2.613 1.00 0.00 N ATOM 81 CZ ARG A 6 7.556 -5.291 -2.544 1.00 0.00 C ATOM 82 NH1 ARG A 6 8.321 -6.277 -2.092 1.00 0.00 N ATOM 83 NH2 ARG A 6 6.314 -5.548 -2.928 1.00 0.00 N ATOM 0 H ARG A 6 10.354 0.761 -0.253 1.00 0.00 H new ATOM 0 HA ARG A 6 8.153 -0.211 -1.739 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.699 -1.099 -0.836 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.539 -2.250 -0.202 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.817 -1.727 -2.922 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.548 -1.997 -2.884 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.107 -4.206 -2.833 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.559 -3.983 -1.184 1.00 0.00 H new ATOM 0 HE ARG A 6 7.413 -3.317 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.278 -6.085 -1.795 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.952 -7.227 -2.041 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.722 -4.794 -3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.950 -6.500 -2.875 1.00 0.00 H new ATOM 97 N GLN A 7 8.129 -1.021 1.477 1.00 0.00 N ATOM 98 CA GLN A 7 7.255 -1.399 2.583 1.00 0.00 C ATOM 99 C GLN A 7 6.141 -0.376 2.770 1.00 0.00 C ATOM 100 O GLN A 7 4.976 -0.734 2.948 1.00 0.00 O ATOM 101 CB GLN A 7 8.065 -1.538 3.874 1.00 0.00 C ATOM 102 CG GLN A 7 8.248 -2.978 4.325 1.00 0.00 C ATOM 103 CD GLN A 7 9.602 -3.222 4.962 1.00 0.00 C ATOM 104 OE1 GLN A 7 9.876 -2.754 6.067 1.00 0.00 O ATOM 105 NE2 GLN A 7 10.460 -3.958 4.264 1.00 0.00 N ATOM 0 H GLN A 7 9.119 -0.979 1.719 1.00 0.00 H new ATOM 0 HA GLN A 7 6.800 -2.360 2.344 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.045 -1.084 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.569 -0.978 4.667 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.464 -3.234 5.038 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.129 -3.641 3.468 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.191 -4.326 3.352 1.00 0.00 H new ATOM 0 HE22 GLN A 7 11.387 -4.155 4.641 1.00 0.00 H new ATOM 114 N ALA A 8 6.507 0.899 2.722 1.00 0.00 N ATOM 115 CA ALA A 8 5.540 1.978 2.880 1.00 0.00 C ATOM 116 C ALA A 8 4.448 1.882 1.822 1.00 0.00 C ATOM 117 O ALA A 8 3.286 2.197 2.081 1.00 0.00 O ATOM 118 CB ALA A 8 6.237 3.328 2.803 1.00 0.00 C ATOM 0 H ALA A 8 7.467 1.211 2.575 1.00 0.00 H new ATOM 0 HA ALA A 8 5.075 1.881 3.861 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.502 4.124 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.981 3.399 3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.728 3.430 1.835 1.00 0.00 H new ATOM 124 N ARG A 9 4.830 1.436 0.629 1.00 0.00 N ATOM 125 CA ARG A 9 3.886 1.289 -0.471 1.00 0.00 C ATOM 126 C ARG A 9 2.924 0.137 -0.201 1.00 0.00 C ATOM 127 O ARG A 9 1.727 0.241 -0.466 1.00 0.00 O ATOM 128 CB ARG A 9 4.633 1.051 -1.785 1.00 0.00 C ATOM 129 CG ARG A 9 3.977 1.714 -2.986 1.00 0.00 C ATOM 130 CD ARG A 9 4.846 1.605 -4.229 1.00 0.00 C ATOM 131 NE ARG A 9 4.113 1.044 -5.362 1.00 0.00 N ATOM 132 CZ ARG A 9 3.871 -0.256 -5.518 1.00 0.00 C ATOM 133 NH1 ARG A 9 4.295 -1.130 -4.614 1.00 0.00 N ATOM 134 NH2 ARG A 9 3.203 -0.682 -6.581 1.00 0.00 N ATOM 0 H ARG A 9 5.788 1.170 0.400 1.00 0.00 H new ATOM 0 HA ARG A 9 3.311 2.211 -0.554 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.653 1.424 -1.686 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.702 -0.022 -1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.010 1.249 -3.176 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.788 2.764 -2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.224 2.592 -4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.712 0.980 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 9 3.767 1.686 -6.075 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.809 -0.807 -3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.107 -2.125 -4.739 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.875 -0.014 -7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.017 -1.678 -6.701 1.00 0.00 H new ATOM 148 N LEU A 10 3.456 -0.960 0.332 1.00 0.00 N ATOM 149 CA LEU A 10 2.641 -2.127 0.642 1.00 0.00 C ATOM 150 C LEU A 10 1.585 -1.783 1.685 1.00 0.00 C ATOM 151 O LEU A 10 0.433 -2.205 1.581 1.00 0.00 O ATOM 152 CB LEU A 10 3.518 -3.275 1.150 1.00 0.00 C ATOM 153 CG LEU A 10 4.890 -3.401 0.483 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.544 -4.721 0.859 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.767 -3.278 -1.030 1.00 0.00 C ATOM 0 H LEU A 10 4.445 -1.063 0.557 1.00 0.00 H new ATOM 0 HA LEU A 10 2.141 -2.443 -0.273 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.665 -3.149 2.223 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.978 -4.211 1.010 1.00 0.00 H new ATOM 0 HG LEU A 10 5.521 -2.588 0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.519 -4.795 0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.670 -4.770 1.941 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.913 -5.547 0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.754 -3.370 -1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.118 -4.068 -1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.341 -2.307 -1.283 1.00 0.00 H new ATOM 167 N LEU A 11 1.985 -1.010 2.689 1.00 0.00 N ATOM 168 CA LEU A 11 1.077 -0.604 3.751 1.00 0.00 C ATOM 169 C LEU A 11 -0.002 0.332 3.218 1.00 0.00 C ATOM 170 O LEU A 11 -1.190 0.131 3.468 1.00 0.00 O ATOM 171 CB LEU A 11 1.851 0.077 4.873 1.00 0.00 C ATOM 172 CG LEU A 11 1.238 -0.068 6.267 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.210 0.397 6.267 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.342 -1.506 6.751 1.00 0.00 C ATOM 0 H LEU A 11 2.935 -0.652 2.788 1.00 0.00 H new ATOM 0 HA LEU A 11 0.592 -1.498 4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.862 -0.329 4.894 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.939 1.138 4.640 1.00 0.00 H new ATOM 0 HG LEU A 11 1.799 0.565 6.955 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.628 0.286 7.268 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.256 1.444 5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.786 -0.206 5.564 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.901 -1.588 7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.810 -2.161 6.062 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.391 -1.800 6.795 1.00 0.00 H new ATOM 185 N ARG A 12 0.420 1.355 2.481 1.00 0.00 N ATOM 186 CA ARG A 12 -0.513 2.321 1.912 1.00 0.00 C ATOM 187 C ARG A 12 -1.422 1.657 0.883 1.00 0.00 C ATOM 188 O ARG A 12 -2.636 1.865 0.886 1.00 0.00 O ATOM 189 CB ARG A 12 0.251 3.478 1.265 1.00 0.00 C ATOM 190 CG ARG A 12 0.616 4.586 2.239 1.00 0.00 C ATOM 191 CD ARG A 12 -0.303 5.788 2.089 1.00 0.00 C ATOM 192 NE ARG A 12 0.338 7.026 2.525 1.00 0.00 N ATOM 193 CZ ARG A 12 1.327 7.622 1.862 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.788 7.098 0.733 1.00 0.00 N ATOM 195 NH2 ARG A 12 1.855 8.745 2.328 1.00 0.00 N ATOM 0 H ARG A 12 1.400 1.536 2.264 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.133 2.711 2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.163 3.091 0.810 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.354 3.897 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.558 4.208 3.260 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.648 4.893 2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.606 5.885 1.046 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.210 5.625 2.671 1.00 0.00 H new ATOM 0 HE ARG A 12 0.009 7.459 3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.384 6.235 0.369 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.546 7.559 0.229 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.504 9.153 3.195 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.613 9.202 1.820 1.00 0.00 H new ATOM 209 N MET A 13 -0.828 0.854 0.005 1.00 0.00 N ATOM 210 CA MET A 13 -1.586 0.157 -1.028 1.00 0.00 C ATOM 211 C MET A 13 -2.687 -0.697 -0.407 1.00 0.00 C ATOM 212 O MET A 13 -3.864 -0.541 -0.732 1.00 0.00 O ATOM 213 CB MET A 13 -0.656 -0.720 -1.869 1.00 0.00 C ATOM 214 CG MET A 13 -1.273 -1.178 -3.180 1.00 0.00 C ATOM 215 SD MET A 13 -0.035 -1.588 -4.425 1.00 0.00 S ATOM 216 CE MET A 13 0.469 -3.218 -3.878 1.00 0.00 C ATOM 0 H MET A 13 0.175 0.670 -0.011 1.00 0.00 H new ATOM 0 HA MET A 13 -2.049 0.904 -1.673 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.258 -0.166 -2.081 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.370 -1.596 -1.286 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.901 -2.050 -2.996 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.923 -0.393 -3.565 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.234 -3.607 -4.550 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.872 -3.154 -2.867 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.392 -3.886 -3.884 1.00 0.00 H new ATOM 226 N SER A 14 -2.297 -1.595 0.491 1.00 0.00 N ATOM 227 CA SER A 14 -3.251 -2.468 1.161 1.00 0.00 C ATOM 228 C SER A 14 -4.185 -1.658 2.054 1.00 0.00 C ATOM 229 O SER A 14 -5.339 -2.033 2.266 1.00 0.00 O ATOM 230 CB SER A 14 -2.515 -3.524 1.989 1.00 0.00 C ATOM 231 OG SER A 14 -2.877 -4.833 1.583 1.00 0.00 O ATOM 0 H SER A 14 -1.326 -1.737 0.771 1.00 0.00 H new ATOM 0 HA SER A 14 -3.848 -2.971 0.400 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.439 -3.391 1.880 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.748 -3.390 3.045 1.00 0.00 H new ATOM 0 HG SER A 14 -2.392 -5.490 2.126 1.00 0.00 H new ATOM 237 N ALA A 15 -3.680 -0.542 2.573 1.00 0.00 N ATOM 238 CA ALA A 15 -4.470 0.324 3.440 1.00 0.00 C ATOM 239 C ALA A 15 -5.727 0.806 2.726 1.00 0.00 C ATOM 240 O ALA A 15 -6.845 0.554 3.177 1.00 0.00 O ATOM 241 CB ALA A 15 -3.635 1.509 3.905 1.00 0.00 C ATOM 0 H ALA A 15 -2.727 -0.217 2.408 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.776 -0.253 4.313 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.237 2.147 4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.767 1.148 4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.301 2.081 3.039 1.00 0.00 H new ATOM 247 N TYR A 16 -5.538 1.497 1.607 1.00 0.00 N ATOM 248 CA TYR A 16 -6.657 2.009 0.827 1.00 0.00 C ATOM 249 C TYR A 16 -7.480 0.861 0.251 1.00 0.00 C ATOM 250 O TYR A 16 -8.696 0.970 0.097 1.00 0.00 O ATOM 251 CB TYR A 16 -6.150 2.909 -0.302 1.00 0.00 C ATOM 252 CG TYR A 16 -7.252 3.476 -1.170 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.844 2.707 -2.164 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.700 4.779 -0.995 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.851 3.220 -2.959 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.707 5.300 -1.785 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.278 4.517 -2.766 1.00 0.00 C ATOM 258 OH TYR A 16 -10.281 5.032 -3.555 1.00 0.00 O ATOM 0 H TYR A 16 -4.620 1.715 1.220 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.295 2.597 1.488 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.580 3.732 0.130 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.463 2.339 -0.928 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.512 1.691 -2.318 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.254 5.395 -0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.301 2.609 -3.727 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.045 6.315 -1.635 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.464 5.957 -3.289 1.00 0.00 H new ATOM 268 N ALA A 17 -6.804 -0.239 -0.065 1.00 0.00 N ATOM 269 CA ALA A 17 -7.466 -1.411 -0.623 1.00 0.00 C ATOM 270 C ALA A 17 -8.467 -1.999 0.365 1.00 0.00 C ATOM 271 O ALA A 17 -9.661 -2.084 0.078 1.00 0.00 O ATOM 272 CB ALA A 17 -6.435 -2.458 -1.018 1.00 0.00 C ATOM 0 H ALA A 17 -5.797 -0.342 0.056 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.014 -1.100 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.942 -3.329 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.760 -2.040 -1.765 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.864 -2.756 -0.139 1.00 0.00 H new