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 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.056 K(o=-0.056,f=-1.5!) 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 13.974 2.743 -1.958 1.00 0.00 N ATOM 19 CA THR A 2 14.487 2.594 -0.601 1.00 0.00 C ATOM 20 C THR A 2 13.549 1.734 0.244 1.00 0.00 C ATOM 21 O THR A 2 12.379 1.560 -0.095 1.00 0.00 O ATOM 22 CB THR A 2 14.667 3.965 0.052 1.00 0.00 C ATOM 23 OG1 THR A 2 13.413 4.522 0.404 1.00 0.00 O ATOM 24 CG2 THR A 2 15.379 4.962 -0.837 1.00 0.00 C ATOM 0 HA THR A 2 15.455 2.097 -0.658 1.00 0.00 H new ATOM 0 HB THR A 2 15.281 3.786 0.935 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.550 5.398 0.822 1.00 0.00 H new ATOM 0 HG21 THR A 2 15.474 5.913 -0.314 1.00 0.00 H new ATOM 0 HG22 THR A 2 16.371 4.584 -1.086 1.00 0.00 H new ATOM 0 HG23 THR A 2 14.806 5.107 -1.753 1.00 0.00 H new ATOM 32 N PRO A 3 14.055 1.181 1.361 1.00 0.00 N ATOM 33 CA PRO A 3 13.257 0.335 2.255 1.00 0.00 C ATOM 34 C PRO A 3 11.949 1.002 2.670 1.00 0.00 C ATOM 35 O PRO A 3 10.892 0.372 2.665 1.00 0.00 O ATOM 36 CB PRO A 3 14.167 0.142 3.469 1.00 0.00 C ATOM 37 CG PRO A 3 15.548 0.320 2.940 1.00 0.00 C ATOM 38 CD PRO A 3 15.442 1.337 1.838 1.00 0.00 C ATOM 0 HA PRO A 3 12.961 -0.598 1.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.945 0.870 4.249 1.00 0.00 H new ATOM 0 HB3 PRO A 3 14.036 -0.847 3.909 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.225 0.662 3.723 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.946 -0.622 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.630 2.347 2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 3 16.164 1.146 1.044 1.00 0.00 H new ATOM 46 N ALA A 4 12.030 2.279 3.029 1.00 0.00 N ATOM 47 CA ALA A 4 10.852 3.030 3.448 1.00 0.00 C ATOM 48 C ALA A 4 9.815 3.091 2.332 1.00 0.00 C ATOM 49 O ALA A 4 8.623 2.890 2.568 1.00 0.00 O ATOM 50 CB ALA A 4 11.248 4.433 3.881 1.00 0.00 C ATOM 0 H ALA A 4 12.898 2.815 3.038 1.00 0.00 H new ATOM 0 HA ALA A 4 10.404 2.513 4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.359 4.983 4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.947 4.373 4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.722 4.951 3.047 1.00 0.00 H new ATOM 56 N GLN A 5 10.275 3.368 1.116 1.00 0.00 N ATOM 57 CA GLN A 5 9.385 3.454 -0.036 1.00 0.00 C ATOM 58 C GLN A 5 8.644 2.137 -0.247 1.00 0.00 C ATOM 59 O GLN A 5 7.428 2.121 -0.440 1.00 0.00 O ATOM 60 CB GLN A 5 10.177 3.818 -1.294 1.00 0.00 C ATOM 61 CG GLN A 5 10.172 5.305 -1.606 1.00 0.00 C ATOM 62 CD GLN A 5 10.798 5.621 -2.950 1.00 0.00 C ATOM 63 OE1 GLN A 5 11.712 6.440 -3.045 1.00 0.00 O ATOM 64 NE2 GLN A 5 10.308 4.971 -3.999 1.00 0.00 N ATOM 0 H GLN A 5 11.258 3.537 0.903 1.00 0.00 H new ATOM 0 HA GLN A 5 8.651 4.236 0.159 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.208 3.484 -1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 5 9.763 3.275 -2.144 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.146 5.672 -1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.712 5.838 -0.824 1.00 0.00 H new ATOM 0 HE21 GLN A 5 9.550 4.300 -3.875 1.00 0.00 H new ATOM 0 HE22 GLN A 5 10.690 5.142 -4.929 1.00 0.00 H new ATOM 73 N ARG A 6 9.385 1.034 -0.204 1.00 0.00 N ATOM 74 CA ARG A 6 8.798 -0.288 -0.387 1.00 0.00 C ATOM 75 C ARG A 6 7.726 -0.551 0.666 1.00 0.00 C ATOM 76 O ARG A 6 6.583 -0.869 0.337 1.00 0.00 O ATOM 77 CB ARG A 6 9.884 -1.366 -0.314 1.00 0.00 C ATOM 78 CG ARG A 6 9.969 -2.228 -1.562 1.00 0.00 C ATOM 79 CD ARG A 6 11.368 -2.219 -2.159 1.00 0.00 C ATOM 80 NE ARG A 6 11.976 -3.548 -2.151 1.00 0.00 N ATOM 81 CZ ARG A 6 11.514 -4.579 -2.855 1.00 0.00 C ATOM 82 NH1 ARG A 6 10.440 -4.440 -3.623 1.00 0.00 N ATOM 83 NH2 ARG A 6 12.127 -5.753 -2.791 1.00 0.00 N ATOM 0 H ARG A 6 10.392 1.030 -0.044 1.00 0.00 H new ATOM 0 HA ARG A 6 8.332 -0.323 -1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.849 -0.887 -0.147 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.692 -2.006 0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.685 -3.251 -1.317 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.255 -1.867 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.323 -1.847 -3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.997 -1.529 -1.597 1.00 0.00 H new ATOM 0 HE ARG A 6 12.803 -3.694 -1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.964 -3.539 -3.676 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.091 -5.234 -4.160 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.952 -5.866 -2.202 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.773 -6.543 -3.330 1.00 0.00 H new ATOM 97 N GLN A 7 8.102 -0.411 1.933 1.00 0.00 N ATOM 98 CA GLN A 7 7.172 -0.629 3.035 1.00 0.00 C ATOM 99 C GLN A 7 5.993 0.333 2.942 1.00 0.00 C ATOM 100 O GLN A 7 4.865 -0.015 3.293 1.00 0.00 O ATOM 101 CB GLN A 7 7.887 -0.453 4.376 1.00 0.00 C ATOM 102 CG GLN A 7 8.510 -1.734 4.906 1.00 0.00 C ATOM 103 CD GLN A 7 7.558 -2.527 5.780 1.00 0.00 C ATOM 104 OE1 GLN A 7 6.378 -2.194 5.895 1.00 0.00 O ATOM 105 NE2 GLN A 7 8.068 -3.583 6.403 1.00 0.00 N ATOM 0 H GLN A 7 9.044 -0.148 2.222 1.00 0.00 H new ATOM 0 HA GLN A 7 6.794 -1.649 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.666 0.302 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.176 -0.074 5.110 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.828 -2.353 4.067 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.404 -1.489 5.479 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.052 -3.822 6.279 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.476 -4.155 7.006 1.00 0.00 H new ATOM 114 N ALA A 8 6.260 1.543 2.462 1.00 0.00 N ATOM 115 CA ALA A 8 5.219 2.553 2.316 1.00 0.00 C ATOM 116 C ALA A 8 4.123 2.063 1.377 1.00 0.00 C ATOM 117 O ALA A 8 2.942 2.070 1.727 1.00 0.00 O ATOM 118 CB ALA A 8 5.815 3.856 1.805 1.00 0.00 C ATOM 0 H ALA A 8 7.188 1.848 2.168 1.00 0.00 H new ATOM 0 HA ALA A 8 4.775 2.734 3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.026 4.601 1.701 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.563 4.216 2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.284 3.686 0.836 1.00 0.00 H new ATOM 124 N ARG A 9 4.524 1.630 0.186 1.00 0.00 N ATOM 125 CA ARG A 9 3.578 1.127 -0.800 1.00 0.00 C ATOM 126 C ARG A 9 2.879 -0.124 -0.280 1.00 0.00 C ATOM 127 O ARG A 9 1.723 -0.385 -0.611 1.00 0.00 O ATOM 128 CB ARG A 9 4.296 0.819 -2.115 1.00 0.00 C ATOM 129 CG ARG A 9 4.399 2.016 -3.047 1.00 0.00 C ATOM 130 CD ARG A 9 5.248 3.121 -2.441 1.00 0.00 C ATOM 131 NE ARG A 9 5.145 4.368 -3.196 1.00 0.00 N ATOM 132 CZ ARG A 9 5.743 5.502 -2.840 1.00 0.00 C ATOM 133 NH1 ARG A 9 6.487 5.552 -1.742 1.00 0.00 N ATOM 134 NH2 ARG A 9 5.597 6.590 -3.584 1.00 0.00 N ATOM 0 H ARG A 9 5.497 1.618 -0.118 1.00 0.00 H new ATOM 0 HA ARG A 9 2.827 1.896 -0.980 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.299 0.453 -1.895 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.769 0.014 -2.627 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.832 1.703 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.401 2.398 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.936 3.294 -1.411 1.00 0.00 H new ATOM 0 HD3 ARG A 9 6.290 2.802 -2.409 1.00 0.00 H new ATOM 0 HE ARG A 9 4.581 4.369 -4.046 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.603 4.718 -1.166 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.943 6.424 -1.474 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.026 6.557 -4.429 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.055 7.460 -3.311 1.00 0.00 H new ATOM 148 N LEU A 10 3.589 -0.890 0.543 1.00 0.00 N ATOM 149 CA LEU A 10 3.041 -2.109 1.117 1.00 0.00 C ATOM 150 C LEU A 10 1.841 -1.793 2.003 1.00 0.00 C ATOM 151 O LEU A 10 0.794 -2.433 1.903 1.00 0.00 O ATOM 152 CB LEU A 10 4.114 -2.834 1.930 1.00 0.00 C ATOM 153 CG LEU A 10 5.205 -3.515 1.102 1.00 0.00 C ATOM 154 CD1 LEU A 10 6.410 -3.846 1.971 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.661 -4.770 0.437 1.00 0.00 C ATOM 0 H LEU A 10 4.547 -0.685 0.826 1.00 0.00 H new ATOM 0 HA LEU A 10 2.711 -2.756 0.304 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.584 -2.117 2.603 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.630 -3.586 2.553 1.00 0.00 H new ATOM 0 HG LEU A 10 5.528 -2.825 0.322 1.00 0.00 H new ATOM 0 HD11 LEU A 10 7.175 -4.330 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.813 -2.928 2.399 1.00 0.00 H new ATOM 0 HD13 LEU A 10 6.106 -4.517 2.774 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.450 -5.243 -0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.311 -5.464 1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.832 -4.504 -0.219 1.00 0.00 H new ATOM 167 N LEU A 11 2.002 -0.797 2.869 1.00 0.00 N ATOM 168 CA LEU A 11 0.936 -0.388 3.771 1.00 0.00 C ATOM 169 C LEU A 11 -0.225 0.225 2.998 1.00 0.00 C ATOM 170 O LEU A 11 -1.384 -0.130 3.213 1.00 0.00 O ATOM 171 CB LEU A 11 1.467 0.610 4.793 1.00 0.00 C ATOM 172 CG LEU A 11 0.747 0.603 6.143 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.750 0.796 5.953 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.034 -0.686 6.897 1.00 0.00 C ATOM 0 H LEU A 11 2.863 -0.259 2.963 1.00 0.00 H new ATOM 0 HA LEU A 11 0.572 -1.274 4.292 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.524 0.406 4.962 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.400 1.612 4.368 1.00 0.00 H new ATOM 0 HG LEU A 11 1.124 1.435 6.737 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.244 0.788 6.925 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.934 1.751 5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.146 -0.012 5.338 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.513 -0.671 7.854 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.689 -1.536 6.309 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.107 -0.776 7.069 1.00 0.00 H new ATOM 185 N ARG A 12 0.093 1.146 2.093 1.00 0.00 N ATOM 186 CA ARG A 12 -0.926 1.805 1.284 1.00 0.00 C ATOM 187 C ARG A 12 -1.633 0.799 0.382 1.00 0.00 C ATOM 188 O ARG A 12 -2.860 0.798 0.278 1.00 0.00 O ATOM 189 CB ARG A 12 -0.300 2.916 0.439 1.00 0.00 C ATOM 190 CG ARG A 12 -1.310 3.924 -0.084 1.00 0.00 C ATOM 191 CD ARG A 12 -0.810 4.611 -1.345 1.00 0.00 C ATOM 192 NE ARG A 12 -1.856 5.401 -1.989 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.815 4.881 -2.752 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.863 3.572 -2.969 1.00 0.00 N ATOM 195 NH2 ARG A 12 -3.728 5.671 -3.300 1.00 0.00 N ATOM 0 H ARG A 12 1.047 1.452 1.902 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.662 2.245 1.957 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.447 3.439 1.037 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.224 2.468 -0.405 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.254 3.420 -0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.511 4.671 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.031 5.258 -1.096 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.440 3.861 -2.044 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.851 6.411 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.163 2.960 -2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.600 3.179 -3.554 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.696 6.677 -3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.463 5.272 -3.885 1.00 0.00 H new ATOM 209 N MET A 13 -0.850 -0.061 -0.264 1.00 0.00 N ATOM 210 CA MET A 13 -1.402 -1.077 -1.154 1.00 0.00 C ATOM 211 C MET A 13 -2.401 -1.957 -0.411 1.00 0.00 C ATOM 212 O MET A 13 -3.562 -2.066 -0.806 1.00 0.00 O ATOM 213 CB MET A 13 -0.280 -1.938 -1.738 1.00 0.00 C ATOM 214 CG MET A 13 -0.761 -2.946 -2.769 1.00 0.00 C ATOM 215 SD MET A 13 -1.014 -4.588 -2.070 1.00 0.00 S ATOM 216 CE MET A 13 -1.666 -5.464 -3.490 1.00 0.00 C ATOM 0 H MET A 13 0.167 -0.074 -0.188 1.00 0.00 H new ATOM 0 HA MET A 13 -1.921 -0.572 -1.969 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.464 -1.288 -2.198 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.218 -2.470 -0.927 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.695 -2.594 -3.207 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.033 -3.008 -3.578 1.00 0.00 H new ATOM 0 HE1 MET A 13 -1.873 -6.498 -3.216 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.587 -4.985 -3.822 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.935 -5.442 -4.298 1.00 0.00 H new ATOM 226 N SER A 14 -1.943 -2.577 0.672 1.00 0.00 N ATOM 227 CA SER A 14 -2.799 -3.439 1.475 1.00 0.00 C ATOM 228 C SER A 14 -3.937 -2.636 2.094 1.00 0.00 C ATOM 229 O SER A 14 -5.035 -3.152 2.305 1.00 0.00 O ATOM 230 CB SER A 14 -1.983 -4.126 2.572 1.00 0.00 C ATOM 231 OG SER A 14 -2.255 -5.516 2.616 1.00 0.00 O ATOM 0 H SER A 14 -0.985 -2.498 1.012 1.00 0.00 H new ATOM 0 HA SER A 14 -3.226 -4.202 0.824 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.920 -3.966 2.393 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.215 -3.676 3.537 1.00 0.00 H new ATOM 0 HG SER A 14 -1.720 -5.932 3.324 1.00 0.00 H new ATOM 237 N ALA A 15 -3.667 -1.365 2.380 1.00 0.00 N ATOM 238 CA ALA A 15 -4.665 -0.483 2.971 1.00 0.00 C ATOM 239 C ALA A 15 -5.906 -0.397 2.090 1.00 0.00 C ATOM 240 O ALA A 15 -6.989 -0.832 2.481 1.00 0.00 O ATOM 241 CB ALA A 15 -4.076 0.903 3.194 1.00 0.00 C ATOM 0 H ALA A 15 -2.763 -0.924 2.211 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.961 -0.899 3.934 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.832 1.553 3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.221 0.831 3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.753 1.319 2.240 1.00 0.00 H new ATOM 247 N TYR A 16 -5.739 0.163 0.896 1.00 0.00 N ATOM 248 CA TYR A 16 -6.845 0.300 -0.043 1.00 0.00 C ATOM 249 C TYR A 16 -7.363 -1.070 -0.467 1.00 0.00 C ATOM 250 O TYR A 16 -8.553 -1.241 -0.732 1.00 0.00 O ATOM 251 CB TYR A 16 -6.403 1.095 -1.272 1.00 0.00 C ATOM 252 CG TYR A 16 -7.543 1.467 -2.194 1.00 0.00 C ATOM 253 CD1 TYR A 16 -8.102 0.528 -3.052 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.059 2.756 -2.206 1.00 0.00 C ATOM 255 CE1 TYR A 16 -9.144 0.864 -3.896 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.101 3.100 -3.047 1.00 0.00 C ATOM 257 CZ TYR A 16 -9.639 2.151 -3.889 1.00 0.00 C ATOM 258 OH TYR A 16 -10.677 2.489 -4.728 1.00 0.00 O ATOM 0 H TYR A 16 -4.849 0.529 0.557 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.651 0.838 0.455 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.900 2.005 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.672 0.510 -1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.716 -0.481 -3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.639 3.502 -1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.568 0.123 -4.557 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.491 4.107 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.908 3.433 -4.599 1.00 0.00 H new ATOM 268 N ALA A 17 -6.460 -2.043 -0.527 1.00 0.00 N ATOM 269 CA ALA A 17 -6.821 -3.400 -0.916 1.00 0.00 C ATOM 270 C ALA A 17 -7.799 -4.014 0.079 1.00 0.00 C ATOM 271 O ALA A 17 -8.902 -4.418 -0.287 1.00 0.00 O ATOM 272 CB ALA A 17 -5.574 -4.263 -1.034 1.00 0.00 C ATOM 0 H ALA A 17 -5.471 -1.916 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.313 -3.355 -1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.858 -5.274 -1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.910 -3.841 -1.788 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.060 -4.293 -0.073 1.00 0.00 H new