USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 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 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.153 X(o=-0.15,f=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -168:sc= 0 (180deg=-0.207) 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 13.943 2.208 -2.044 1.00 0.00 N ATOM 19 CA THR A 2 14.476 1.826 -0.741 1.00 0.00 C ATOM 20 C THR A 2 13.451 1.016 0.050 1.00 0.00 C ATOM 21 O THR A 2 12.259 1.041 -0.257 1.00 0.00 O ATOM 22 CB THR A 2 14.881 3.070 0.051 1.00 0.00 C ATOM 23 OG1 THR A 2 13.738 3.740 0.553 1.00 0.00 O ATOM 24 CG2 THR A 2 15.677 4.067 -0.764 1.00 0.00 C ATOM 0 HA THR A 2 15.356 1.204 -0.904 1.00 0.00 H new ATOM 0 HB THR A 2 15.511 2.703 0.861 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.018 4.532 1.058 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.932 4.925 -0.142 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.592 3.595 -1.124 1.00 0.00 H new ATOM 0 HG23 THR A 2 15.082 4.400 -1.614 1.00 0.00 H new ATOM 32 N PRO A 3 13.904 0.284 1.083 1.00 0.00 N ATOM 33 CA PRO A 3 13.019 -0.535 1.918 1.00 0.00 C ATOM 34 C PRO A 3 11.821 0.252 2.437 1.00 0.00 C ATOM 35 O PRO A 3 10.686 -0.224 2.392 1.00 0.00 O ATOM 36 CB PRO A 3 13.920 -0.963 3.077 1.00 0.00 C ATOM 37 CG PRO A 3 15.299 -0.929 2.514 1.00 0.00 C ATOM 38 CD PRO A 3 15.311 0.198 1.518 1.00 0.00 C ATOM 0 HA PRO A 3 12.592 -1.370 1.362 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.822 -0.287 3.926 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.662 -1.960 3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.037 -0.764 3.299 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.549 -1.876 2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.650 1.130 1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.978 -0.012 0.682 1.00 0.00 H new ATOM 46 N ALA A 4 12.080 1.459 2.928 1.00 0.00 N ATOM 47 CA ALA A 4 11.023 2.313 3.455 1.00 0.00 C ATOM 48 C ALA A 4 9.990 2.631 2.379 1.00 0.00 C ATOM 49 O ALA A 4 8.786 2.514 2.606 1.00 0.00 O ATOM 50 CB ALA A 4 11.614 3.595 4.021 1.00 0.00 C ATOM 0 H ALA A 4 13.013 1.868 2.972 1.00 0.00 H new ATOM 0 HA ALA A 4 10.519 1.775 4.258 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.813 4.223 4.411 1.00 0.00 H new ATOM 0 HB2 ALA A 4 12.309 3.351 4.825 1.00 0.00 H new ATOM 0 HB3 ALA A 4 12.144 4.130 3.233 1.00 0.00 H new ATOM 56 N GLN A 5 10.470 3.032 1.206 1.00 0.00 N ATOM 57 CA GLN A 5 9.588 3.365 0.093 1.00 0.00 C ATOM 58 C GLN A 5 8.728 2.167 -0.293 1.00 0.00 C ATOM 59 O GLN A 5 7.507 2.277 -0.412 1.00 0.00 O ATOM 60 CB GLN A 5 10.408 3.830 -1.112 1.00 0.00 C ATOM 61 CG GLN A 5 9.594 4.599 -2.140 1.00 0.00 C ATOM 62 CD GLN A 5 10.388 5.710 -2.799 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.880 6.811 -3.010 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.642 5.424 -3.130 1.00 0.00 N ATOM 0 H GLN A 5 11.464 3.134 1.002 1.00 0.00 H new ATOM 0 HA GLN A 5 8.931 4.175 0.410 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.226 4.460 -0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.857 2.961 -1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.237 3.910 -2.905 1.00 0.00 H new ATOM 0 HG3 GLN A 5 8.714 5.023 -1.657 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.022 4.498 -2.936 1.00 0.00 H new ATOM 0 HE22 GLN A 5 12.225 6.131 -3.578 1.00 0.00 H new ATOM 73 N ARG A 6 9.373 1.021 -0.486 1.00 0.00 N ATOM 74 CA ARG A 6 8.669 -0.201 -0.857 1.00 0.00 C ATOM 75 C ARG A 6 7.627 -0.567 0.195 1.00 0.00 C ATOM 76 O ARG A 6 6.427 -0.588 -0.085 1.00 0.00 O ATOM 77 CB ARG A 6 9.663 -1.352 -1.029 1.00 0.00 C ATOM 78 CG ARG A 6 10.154 -1.523 -2.457 1.00 0.00 C ATOM 79 CD ARG A 6 9.773 -2.882 -3.022 1.00 0.00 C ATOM 80 NE ARG A 6 9.713 -2.871 -4.482 1.00 0.00 N ATOM 81 CZ ARG A 6 9.783 -3.966 -5.236 1.00 0.00 C ATOM 82 NH1 ARG A 6 9.911 -5.161 -4.673 1.00 0.00 N ATOM 83 NH2 ARG A 6 9.723 -3.866 -6.557 1.00 0.00 N ATOM 0 H ARG A 6 10.383 0.913 -0.391 1.00 0.00 H new ATOM 0 HA ARG A 6 8.158 -0.026 -1.804 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.520 -1.182 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.193 -2.279 -0.702 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.733 -0.737 -3.084 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.237 -1.407 -2.486 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.498 -3.627 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.805 -3.182 -2.622 1.00 0.00 H new ATOM 0 HE ARG A 6 9.611 -1.971 -4.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.956 -5.244 -3.657 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.964 -5.996 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.623 -2.950 -6.995 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.777 -4.705 -7.135 1.00 0.00 H new ATOM 97 N GLN A 7 8.094 -0.851 1.408 1.00 0.00 N ATOM 98 CA GLN A 7 7.206 -1.215 2.508 1.00 0.00 C ATOM 99 C GLN A 7 6.081 -0.195 2.658 1.00 0.00 C ATOM 100 O GLN A 7 4.935 -0.554 2.930 1.00 0.00 O ATOM 101 CB GLN A 7 7.996 -1.322 3.814 1.00 0.00 C ATOM 102 CG GLN A 7 8.253 -2.755 4.253 1.00 0.00 C ATOM 103 CD GLN A 7 7.224 -3.252 5.250 1.00 0.00 C ATOM 104 OE1 GLN A 7 6.059 -3.456 4.908 1.00 0.00 O ATOM 105 NE2 GLN A 7 7.652 -3.451 6.491 1.00 0.00 N ATOM 0 H GLN A 7 9.084 -0.836 1.654 1.00 0.00 H new ATOM 0 HA GLN A 7 6.763 -2.185 2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.951 -0.810 3.694 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.452 -0.801 4.602 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.250 -3.405 3.378 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.246 -2.823 4.697 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.627 -3.269 6.730 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.006 -3.786 7.206 1.00 0.00 H new ATOM 114 N ALA A 8 6.417 1.076 2.471 1.00 0.00 N ATOM 115 CA ALA A 8 5.434 2.147 2.577 1.00 0.00 C ATOM 116 C ALA A 8 4.326 1.963 1.548 1.00 0.00 C ATOM 117 O ALA A 8 3.155 2.227 1.825 1.00 0.00 O ATOM 118 CB ALA A 8 6.105 3.501 2.399 1.00 0.00 C ATOM 0 H ALA A 8 7.361 1.390 2.246 1.00 0.00 H new ATOM 0 HA ALA A 8 4.988 2.108 3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.358 4.291 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.862 3.636 3.171 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.576 3.547 1.417 1.00 0.00 H new ATOM 124 N ARG A 9 4.704 1.502 0.360 1.00 0.00 N ATOM 125 CA ARG A 9 3.745 1.275 -0.713 1.00 0.00 C ATOM 126 C ARG A 9 2.845 0.089 -0.387 1.00 0.00 C ATOM 127 O ARG A 9 1.641 0.121 -0.645 1.00 0.00 O ATOM 128 CB ARG A 9 4.474 1.032 -2.036 1.00 0.00 C ATOM 129 CG ARG A 9 3.834 1.738 -3.221 1.00 0.00 C ATOM 130 CD ARG A 9 3.147 0.756 -4.157 1.00 0.00 C ATOM 131 NE ARG A 9 3.821 0.670 -5.450 1.00 0.00 N ATOM 132 CZ ARG A 9 3.683 1.572 -6.419 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.897 2.627 -6.246 1.00 0.00 N ATOM 134 NH2 ARG A 9 4.332 1.418 -7.565 1.00 0.00 N ATOM 0 H ARG A 9 5.669 1.278 0.117 1.00 0.00 H new ATOM 0 HA ARG A 9 3.124 2.166 -0.811 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.507 1.366 -1.939 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.503 -0.039 -2.234 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.108 2.467 -2.861 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.596 2.291 -3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.124 -0.230 -3.694 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.112 1.062 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 9 4.433 -0.128 -5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.395 2.750 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.795 3.315 -6.992 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.937 0.608 -7.704 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.226 2.109 -8.308 1.00 0.00 H new ATOM 148 N LEU A 10 3.434 -0.957 0.186 1.00 0.00 N ATOM 149 CA LEU A 10 2.682 -2.150 0.550 1.00 0.00 C ATOM 150 C LEU A 10 1.615 -1.817 1.587 1.00 0.00 C ATOM 151 O LEU A 10 0.479 -2.284 1.497 1.00 0.00 O ATOM 152 CB LEU A 10 3.622 -3.227 1.097 1.00 0.00 C ATOM 153 CG LEU A 10 4.978 -3.337 0.394 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.713 -4.586 0.851 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.799 -3.346 -1.118 1.00 0.00 C ATOM 0 H LEU A 10 4.429 -1.001 0.407 1.00 0.00 H new ATOM 0 HA LEU A 10 2.192 -2.530 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.796 -3.030 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.119 -4.192 1.031 1.00 0.00 H new ATOM 0 HG LEU A 10 5.576 -2.466 0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.675 -4.649 0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.875 -4.539 1.928 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.117 -5.467 0.612 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.774 -3.425 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.182 -4.197 -1.406 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.313 -2.423 -1.432 1.00 0.00 H new ATOM 167 N LEU A 11 1.988 -1.004 2.571 1.00 0.00 N ATOM 168 CA LEU A 11 1.067 -0.604 3.624 1.00 0.00 C ATOM 169 C LEU A 11 -0.048 0.275 3.069 1.00 0.00 C ATOM 170 O LEU A 11 -1.228 0.027 3.314 1.00 0.00 O ATOM 171 CB LEU A 11 1.816 0.138 4.723 1.00 0.00 C ATOM 172 CG LEU A 11 1.212 0.010 6.123 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.249 0.433 6.117 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.360 -1.411 6.642 1.00 0.00 C ATOM 0 H LEU A 11 2.925 -0.610 2.659 1.00 0.00 H new ATOM 0 HA LEU A 11 0.618 -1.505 4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.842 -0.228 4.752 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.862 1.195 4.460 1.00 0.00 H new ATOM 0 HG LEU A 11 1.756 0.675 6.793 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.660 0.335 7.122 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.326 1.471 5.793 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.809 -0.203 5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.924 -1.482 7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.845 -2.099 5.971 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.417 -1.673 6.689 1.00 0.00 H new ATOM 185 N ARG A 12 0.334 1.302 2.316 1.00 0.00 N ATOM 186 CA ARG A 12 -0.635 2.216 1.724 1.00 0.00 C ATOM 187 C ARG A 12 -1.534 1.483 0.734 1.00 0.00 C ATOM 188 O ARG A 12 -2.750 1.679 0.721 1.00 0.00 O ATOM 189 CB ARG A 12 0.083 3.372 1.023 1.00 0.00 C ATOM 190 CG ARG A 12 -0.564 4.726 1.266 1.00 0.00 C ATOM 191 CD ARG A 12 0.235 5.848 0.622 1.00 0.00 C ATOM 192 NE ARG A 12 0.100 7.105 1.354 1.00 0.00 N ATOM 193 CZ ARG A 12 -1.022 7.821 1.396 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.106 7.408 0.751 1.00 0.00 N ATOM 195 NH2 ARG A 12 -1.059 8.953 2.086 1.00 0.00 N ATOM 0 H ARG A 12 1.307 1.521 2.102 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.256 2.618 2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.118 3.406 1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.107 3.177 -0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.578 4.723 0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.645 4.905 2.338 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.287 5.565 0.578 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.101 5.989 -0.405 1.00 0.00 H new ATOM 0 HE ARG A 12 0.912 7.455 1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.083 6.538 0.219 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.962 7.961 0.787 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.229 9.274 2.584 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.918 9.502 2.119 1.00 0.00 H new ATOM 209 N MET A 13 -0.929 0.634 -0.091 1.00 0.00 N ATOM 210 CA MET A 13 -1.676 -0.133 -1.081 1.00 0.00 C ATOM 211 C MET A 13 -2.749 -0.983 -0.409 1.00 0.00 C ATOM 212 O MET A 13 -3.937 -0.842 -0.696 1.00 0.00 O ATOM 213 CB MET A 13 -0.729 -1.027 -1.885 1.00 0.00 C ATOM 214 CG MET A 13 -1.369 -1.638 -3.120 1.00 0.00 C ATOM 215 SD MET A 13 -0.688 -3.258 -3.525 1.00 0.00 S ATOM 216 CE MET A 13 1.063 -2.885 -3.583 1.00 0.00 C ATOM 0 H MET A 13 0.076 0.460 -0.093 1.00 0.00 H new ATOM 0 HA MET A 13 -2.163 0.569 -1.758 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.139 -0.442 -2.188 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.365 -1.828 -1.241 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.443 -1.729 -2.960 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.228 -0.967 -3.967 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.599 -3.724 -4.027 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.225 -1.991 -4.186 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.432 -2.712 -2.572 1.00 0.00 H new ATOM 226 N SER A 14 -2.321 -1.862 0.492 1.00 0.00 N ATOM 227 CA SER A 14 -3.246 -2.729 1.210 1.00 0.00 C ATOM 228 C SER A 14 -4.192 -1.906 2.077 1.00 0.00 C ATOM 229 O SER A 14 -5.333 -2.301 2.318 1.00 0.00 O ATOM 230 CB SER A 14 -2.476 -3.727 2.076 1.00 0.00 C ATOM 231 OG SER A 14 -2.258 -4.944 1.383 1.00 0.00 O ATOM 0 H SER A 14 -1.340 -1.992 0.741 1.00 0.00 H new ATOM 0 HA SER A 14 -3.837 -3.279 0.477 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.519 -3.296 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.032 -3.922 2.993 1.00 0.00 H new ATOM 0 HG SER A 14 -1.762 -5.564 1.958 1.00 0.00 H new ATOM 237 N ALA A 15 -3.710 -0.757 2.541 1.00 0.00 N ATOM 238 CA ALA A 15 -4.511 0.128 3.378 1.00 0.00 C ATOM 239 C ALA A 15 -5.782 0.557 2.654 1.00 0.00 C ATOM 240 O ALA A 15 -6.891 0.230 3.077 1.00 0.00 O ATOM 241 CB ALA A 15 -3.695 1.346 3.786 1.00 0.00 C ATOM 0 H ALA A 15 -2.767 -0.417 2.351 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.801 -0.418 4.276 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.304 1.999 4.411 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.816 1.025 4.345 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.379 1.888 2.894 1.00 0.00 H new ATOM 247 N TYR A 16 -5.612 1.289 1.557 1.00 0.00 N ATOM 248 CA TYR A 16 -6.745 1.759 0.771 1.00 0.00 C ATOM 249 C TYR A 16 -7.539 0.582 0.214 1.00 0.00 C ATOM 250 O TYR A 16 -8.756 0.663 0.049 1.00 0.00 O ATOM 251 CB TYR A 16 -6.264 2.653 -0.373 1.00 0.00 C ATOM 252 CG TYR A 16 -7.389 3.297 -1.153 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.196 4.267 -0.571 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.642 2.936 -2.470 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.224 4.858 -1.281 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.668 3.523 -3.186 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.456 4.483 -2.587 1.00 0.00 C ATOM 258 OH TYR A 16 -10.478 5.069 -3.297 1.00 0.00 O ATOM 0 H TYR A 16 -4.701 1.569 1.194 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.396 2.340 1.424 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.621 3.434 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.654 2.060 -1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -8.017 4.564 0.452 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.027 2.184 -2.942 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.843 5.610 -0.815 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.852 3.231 -4.210 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.505 4.693 -4.202 1.00 0.00 H new ATOM 268 N ALA A 17 -6.840 -0.513 -0.070 1.00 0.00 N ATOM 269 CA ALA A 17 -7.476 -1.709 -0.605 1.00 0.00 C ATOM 270 C ALA A 17 -8.485 -2.280 0.384 1.00 0.00 C ATOM 271 O ALA A 17 -9.652 -2.482 0.049 1.00 0.00 O ATOM 272 CB ALA A 17 -6.425 -2.754 -0.951 1.00 0.00 C ATOM 0 H ALA A 17 -5.832 -0.595 0.062 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.011 -1.433 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.913 -3.643 -1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.742 -2.349 -1.698 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.866 -3.019 -0.054 1.00 0.00 H new