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 100:sc= -1.12 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.201 K(o=-0.2,f=-2.4!) USER MOD Single : A 13 MET CE :methyl -152:sc= -0.192 (180deg=-0.904) 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 13.878 2.201 -2.303 1.00 0.00 N ATOM 19 CA THR A 2 14.510 1.615 -1.127 1.00 0.00 C ATOM 20 C THR A 2 13.524 0.737 -0.362 1.00 0.00 C ATOM 21 O THR A 2 12.319 0.987 -0.375 1.00 0.00 O ATOM 22 CB THR A 2 15.047 2.717 -0.212 1.00 0.00 C ATOM 23 OG1 THR A 2 15.389 2.193 1.058 1.00 0.00 O ATOM 24 CG2 THR A 2 14.062 3.845 0.007 1.00 0.00 C ATOM 0 HA THR A 2 15.340 0.992 -1.461 1.00 0.00 H new ATOM 0 HB THR A 2 15.923 3.115 -0.723 1.00 0.00 H new ATOM 0 HG1 THR A 2 16.358 2.051 1.103 1.00 0.00 H new ATOM 0 HG21 THR A 2 14.505 4.593 0.665 1.00 0.00 H new ATOM 0 HG22 THR A 2 13.816 4.304 -0.950 1.00 0.00 H new ATOM 0 HG23 THR A 2 13.154 3.452 0.465 1.00 0.00 H new ATOM 32 N PRO A 3 14.024 -0.309 0.321 1.00 0.00 N ATOM 33 CA PRO A 3 13.179 -1.223 1.095 1.00 0.00 C ATOM 34 C PRO A 3 12.190 -0.482 1.988 1.00 0.00 C ATOM 35 O PRO A 3 11.050 -0.913 2.161 1.00 0.00 O ATOM 36 CB PRO A 3 14.188 -2.000 1.939 1.00 0.00 C ATOM 37 CG PRO A 3 15.436 -1.995 1.127 1.00 0.00 C ATOM 38 CD PRO A 3 15.451 -0.681 0.393 1.00 0.00 C ATOM 0 HA PRO A 3 12.562 -1.854 0.455 1.00 0.00 H new ATOM 0 HB2 PRO A 3 14.343 -1.526 2.908 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.845 -3.016 2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 3 16.315 -2.096 1.763 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.450 -2.832 0.429 1.00 0.00 H new ATOM 0 HD2 PRO A 3 16.035 0.070 0.926 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.890 -0.781 -0.600 1.00 0.00 H new ATOM 46 N ALA A 4 12.633 0.638 2.552 1.00 0.00 N ATOM 47 CA ALA A 4 11.786 1.441 3.424 1.00 0.00 C ATOM 48 C ALA A 4 10.613 2.033 2.652 1.00 0.00 C ATOM 49 O ALA A 4 9.465 1.954 3.089 1.00 0.00 O ATOM 50 CB ALA A 4 12.601 2.545 4.080 1.00 0.00 C ATOM 0 H ALA A 4 13.574 1.009 2.420 1.00 0.00 H new ATOM 0 HA ALA A 4 11.385 0.791 4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 4 11.956 3.137 4.729 1.00 0.00 H new ATOM 0 HB2 ALA A 4 13.403 2.103 4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 4 13.030 3.187 3.311 1.00 0.00 H new ATOM 56 N GLN A 5 10.910 2.626 1.500 1.00 0.00 N ATOM 57 CA GLN A 5 9.880 3.231 0.664 1.00 0.00 C ATOM 58 C GLN A 5 8.900 2.176 0.161 1.00 0.00 C ATOM 59 O GLN A 5 7.684 2.370 0.207 1.00 0.00 O ATOM 60 CB GLN A 5 10.518 3.958 -0.522 1.00 0.00 C ATOM 61 CG GLN A 5 9.567 4.900 -1.242 1.00 0.00 C ATOM 62 CD GLN A 5 10.076 5.307 -2.612 1.00 0.00 C ATOM 63 OE1 GLN A 5 9.424 5.063 -3.627 1.00 0.00 O ATOM 64 NE2 GLN A 5 11.247 5.932 -2.646 1.00 0.00 N ATOM 0 H GLN A 5 11.855 2.700 1.124 1.00 0.00 H new ATOM 0 HA GLN A 5 9.331 3.952 1.270 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.379 4.525 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.891 3.220 -1.232 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.595 4.418 -1.348 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.416 5.792 -0.635 1.00 0.00 H new ATOM 0 HE21 GLN A 5 11.753 6.114 -1.779 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.640 6.230 -3.539 1.00 0.00 H new ATOM 73 N ARG A 6 9.437 1.057 -0.316 1.00 0.00 N ATOM 74 CA ARG A 6 8.612 -0.032 -0.826 1.00 0.00 C ATOM 75 C ARG A 6 7.625 -0.509 0.235 1.00 0.00 C ATOM 76 O ARG A 6 6.412 -0.498 0.019 1.00 0.00 O ATOM 77 CB ARG A 6 9.493 -1.196 -1.285 1.00 0.00 C ATOM 78 CG ARG A 6 9.124 -1.734 -2.659 1.00 0.00 C ATOM 79 CD ARG A 6 8.464 -3.100 -2.566 1.00 0.00 C ATOM 80 NE ARG A 6 8.495 -3.811 -3.843 1.00 0.00 N ATOM 81 CZ ARG A 6 8.321 -5.125 -3.964 1.00 0.00 C ATOM 82 NH1 ARG A 6 8.101 -5.875 -2.891 1.00 0.00 N ATOM 83 NH2 ARG A 6 8.365 -5.691 -5.163 1.00 0.00 N ATOM 0 H ARG A 6 10.441 0.881 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 6 8.046 0.342 -1.679 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.533 -0.870 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.422 -2.004 -0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.449 -1.036 -3.154 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.020 -1.803 -3.276 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.970 -3.696 -1.807 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.430 -2.982 -2.242 1.00 0.00 H new ATOM 0 HE ARG A 6 8.660 -3.268 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.064 -5.445 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.968 -6.881 -2.991 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.532 -5.119 -5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.232 -6.698 -5.257 1.00 0.00 H new ATOM 97 N GLN A 7 8.153 -0.922 1.385 1.00 0.00 N ATOM 98 CA GLN A 7 7.319 -1.398 2.484 1.00 0.00 C ATOM 99 C GLN A 7 6.211 -0.396 2.791 1.00 0.00 C ATOM 100 O GLN A 7 5.067 -0.775 3.044 1.00 0.00 O ATOM 101 CB GLN A 7 8.170 -1.639 3.733 1.00 0.00 C ATOM 102 CG GLN A 7 7.797 -2.906 4.486 1.00 0.00 C ATOM 103 CD GLN A 7 6.793 -2.652 5.593 1.00 0.00 C ATOM 104 OE1 GLN A 7 6.624 -1.519 6.045 1.00 0.00 O ATOM 105 NE2 GLN A 7 6.121 -3.708 6.036 1.00 0.00 N ATOM 0 H GLN A 7 9.154 -0.936 1.579 1.00 0.00 H new ATOM 0 HA GLN A 7 6.861 -2.340 2.182 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.219 -1.694 3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 7 8.069 -0.785 4.402 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.384 -3.632 3.786 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.697 -3.350 4.912 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.294 -4.629 5.632 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.432 -3.599 6.780 1.00 0.00 H new ATOM 114 N ALA A 8 6.559 0.885 2.754 1.00 0.00 N ATOM 115 CA ALA A 8 5.595 1.944 3.014 1.00 0.00 C ATOM 116 C ALA A 8 4.456 1.883 2.003 1.00 0.00 C ATOM 117 O ALA A 8 3.287 2.047 2.355 1.00 0.00 O ATOM 118 CB ALA A 8 6.275 3.304 2.968 1.00 0.00 C ATOM 0 H ALA A 8 7.502 1.214 2.546 1.00 0.00 H new ATOM 0 HA ALA A 8 5.181 1.799 4.012 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.540 4.085 3.164 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.059 3.345 3.724 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.714 3.458 1.982 1.00 0.00 H new ATOM 124 N ARG A 9 4.809 1.633 0.746 1.00 0.00 N ATOM 125 CA ARG A 9 3.819 1.535 -0.317 1.00 0.00 C ATOM 126 C ARG A 9 2.868 0.375 -0.049 1.00 0.00 C ATOM 127 O ARG A 9 1.662 0.483 -0.269 1.00 0.00 O ATOM 128 CB ARG A 9 4.507 1.352 -1.673 1.00 0.00 C ATOM 129 CG ARG A 9 4.011 2.314 -2.741 1.00 0.00 C ATOM 130 CD ARG A 9 3.461 1.575 -3.950 1.00 0.00 C ATOM 131 NE ARG A 9 3.661 2.324 -5.188 1.00 0.00 N ATOM 132 CZ ARG A 9 3.539 1.795 -6.404 1.00 0.00 C ATOM 133 NH1 ARG A 9 3.217 0.515 -6.548 1.00 0.00 N ATOM 134 NH2 ARG A 9 3.739 2.547 -7.477 1.00 0.00 N ATOM 0 H ARG A 9 5.772 1.495 0.440 1.00 0.00 H new ATOM 0 HA ARG A 9 3.244 2.461 -0.340 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.582 1.485 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.350 0.329 -2.016 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.235 2.955 -2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.828 2.965 -3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.947 0.603 -4.032 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.397 1.388 -3.807 1.00 0.00 H new ATOM 0 HE ARG A 9 3.909 3.311 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.062 -0.068 -5.725 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.125 0.114 -7.481 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.986 3.531 -7.371 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.646 2.142 -8.408 1.00 0.00 H new ATOM 148 N LEU A 10 3.420 -0.734 0.436 1.00 0.00 N ATOM 149 CA LEU A 10 2.621 -1.910 0.745 1.00 0.00 C ATOM 150 C LEU A 10 1.611 -1.595 1.842 1.00 0.00 C ATOM 151 O LEU A 10 0.451 -2.003 1.770 1.00 0.00 O ATOM 152 CB LEU A 10 3.522 -3.066 1.183 1.00 0.00 C ATOM 153 CG LEU A 10 4.808 -3.240 0.372 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.532 -4.511 0.790 1.00 0.00 C ATOM 155 CD2 LEU A 10 4.504 -3.262 -1.121 1.00 0.00 C ATOM 0 H LEU A 10 4.417 -0.840 0.622 1.00 0.00 H new ATOM 0 HA LEU A 10 2.082 -2.204 -0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.790 -2.919 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.949 -3.992 1.127 1.00 0.00 H new ATOM 0 HG LEU A 10 5.459 -2.390 0.574 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.444 -4.620 0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.786 -4.454 1.849 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.885 -5.371 0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.432 -3.387 -1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.833 -4.091 -1.343 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.030 -2.324 -1.410 1.00 0.00 H new ATOM 167 N LEU A 11 2.061 -0.862 2.856 1.00 0.00 N ATOM 168 CA LEU A 11 1.200 -0.484 3.967 1.00 0.00 C ATOM 169 C LEU A 11 0.040 0.378 3.482 1.00 0.00 C ATOM 170 O LEU A 11 -1.117 0.124 3.816 1.00 0.00 O ATOM 171 CB LEU A 11 2.002 0.265 5.023 1.00 0.00 C ATOM 172 CG LEU A 11 1.464 0.151 6.451 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.025 0.636 6.522 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.575 -1.281 6.952 1.00 0.00 C ATOM 0 H LEU A 11 3.019 -0.519 2.929 1.00 0.00 H new ATOM 0 HA LEU A 11 0.793 -1.393 4.409 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.027 -0.104 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.039 1.319 4.749 1.00 0.00 H new ATOM 0 HG LEU A 11 2.070 0.786 7.097 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.339 0.547 7.546 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.023 1.679 6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.596 0.030 5.862 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.187 -1.342 7.969 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.997 -1.939 6.303 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.620 -1.590 6.943 1.00 0.00 H new ATOM 185 N ARG A 12 0.359 1.394 2.686 1.00 0.00 N ATOM 186 CA ARG A 12 -0.659 2.289 2.149 1.00 0.00 C ATOM 187 C ARG A 12 -1.506 1.570 1.105 1.00 0.00 C ATOM 188 O ARG A 12 -2.712 1.799 1.002 1.00 0.00 O ATOM 189 CB ARG A 12 -0.008 3.529 1.533 1.00 0.00 C ATOM 190 CG ARG A 12 0.048 4.719 2.477 1.00 0.00 C ATOM 191 CD ARG A 12 -1.317 5.368 2.636 1.00 0.00 C ATOM 192 NE ARG A 12 -1.238 6.644 3.344 1.00 0.00 N ATOM 193 CZ ARG A 12 -2.301 7.358 3.708 1.00 0.00 C ATOM 194 NH1 ARG A 12 -3.525 6.926 3.434 1.00 0.00 N ATOM 195 NH2 ARG A 12 -2.139 8.508 4.348 1.00 0.00 N ATOM 0 H ARG A 12 1.312 1.617 2.399 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.306 2.602 2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.005 3.278 1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.561 3.812 0.637 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.414 4.395 3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.759 5.453 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.760 5.526 1.653 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.978 4.693 3.179 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.314 7.009 3.573 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.656 6.042 2.942 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.335 7.478 3.716 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.200 8.845 4.561 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.953 9.055 4.627 1.00 0.00 H new ATOM 209 N MET A 13 -0.866 0.695 0.334 1.00 0.00 N ATOM 210 CA MET A 13 -1.559 -0.064 -0.701 1.00 0.00 C ATOM 211 C MET A 13 -2.716 -0.854 -0.101 1.00 0.00 C ATOM 212 O MET A 13 -3.862 -0.719 -0.531 1.00 0.00 O ATOM 213 CB MET A 13 -0.587 -1.012 -1.406 1.00 0.00 C ATOM 214 CG MET A 13 -1.202 -1.747 -2.586 1.00 0.00 C ATOM 215 SD MET A 13 -1.557 -3.477 -2.220 1.00 0.00 S ATOM 216 CE MET A 13 0.092 -4.102 -1.907 1.00 0.00 C ATOM 0 H MET A 13 0.131 0.495 0.407 1.00 0.00 H new ATOM 0 HA MET A 13 -1.959 0.639 -1.432 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.275 -0.443 -1.753 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.218 -1.742 -0.686 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.124 -1.246 -2.881 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.523 -1.692 -3.437 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.132 -5.163 -2.154 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.810 -3.559 -2.522 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.339 -3.965 -0.854 1.00 0.00 H new ATOM 226 N SER A 14 -2.410 -1.672 0.900 1.00 0.00 N ATOM 227 CA SER A 14 -3.427 -2.475 1.565 1.00 0.00 C ATOM 228 C SER A 14 -4.455 -1.578 2.245 1.00 0.00 C ATOM 229 O SER A 14 -5.628 -1.935 2.361 1.00 0.00 O ATOM 230 CB SER A 14 -2.783 -3.408 2.593 1.00 0.00 C ATOM 231 OG SER A 14 -2.536 -4.687 2.037 1.00 0.00 O ATOM 0 H SER A 14 -1.467 -1.796 1.268 1.00 0.00 H new ATOM 0 HA SER A 14 -3.933 -3.079 0.812 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.847 -2.975 2.946 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.436 -3.505 3.460 1.00 0.00 H new ATOM 0 HG SER A 14 -2.123 -5.263 2.713 1.00 0.00 H new ATOM 237 N ALA A 15 -4.007 -0.406 2.687 1.00 0.00 N ATOM 238 CA ALA A 15 -4.885 0.550 3.348 1.00 0.00 C ATOM 239 C ALA A 15 -6.036 0.950 2.431 1.00 0.00 C ATOM 240 O ALA A 15 -7.204 0.722 2.746 1.00 0.00 O ATOM 241 CB ALA A 15 -4.097 1.778 3.779 1.00 0.00 C ATOM 0 H ALA A 15 -3.039 -0.097 2.598 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.305 0.075 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.765 2.485 4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.309 1.480 4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.651 2.250 2.903 1.00 0.00 H new ATOM 247 N TYR A 16 -5.695 1.540 1.290 1.00 0.00 N ATOM 248 CA TYR A 16 -6.697 1.963 0.321 1.00 0.00 C ATOM 249 C TYR A 16 -7.490 0.763 -0.186 1.00 0.00 C ATOM 250 O TYR A 16 -8.675 0.874 -0.500 1.00 0.00 O ATOM 251 CB TYR A 16 -6.032 2.686 -0.852 1.00 0.00 C ATOM 252 CG TYR A 16 -7.006 3.155 -1.910 1.00 0.00 C ATOM 253 CD1 TYR A 16 -7.767 4.302 -1.722 1.00 0.00 C ATOM 254 CD2 TYR A 16 -7.164 2.450 -3.097 1.00 0.00 C ATOM 255 CE1 TYR A 16 -8.658 4.733 -2.686 1.00 0.00 C ATOM 256 CE2 TYR A 16 -8.052 2.875 -4.066 1.00 0.00 C ATOM 257 CZ TYR A 16 -8.796 4.017 -3.856 1.00 0.00 C ATOM 258 OH TYR A 16 -9.682 4.443 -4.819 1.00 0.00 O ATOM 0 H TYR A 16 -4.733 1.736 1.015 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.383 2.651 0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.481 3.546 -0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.303 2.019 -1.312 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.660 4.866 -0.807 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.583 1.555 -3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.243 5.626 -2.524 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.163 2.316 -4.983 1.00 0.00 H new ATOM 0 HH TYR A 16 -9.657 3.828 -5.581 1.00 0.00 H new ATOM 268 N ALA A 17 -6.825 -0.386 -0.260 1.00 0.00 N ATOM 269 CA ALA A 17 -7.462 -1.612 -0.723 1.00 0.00 C ATOM 270 C ALA A 17 -8.605 -2.013 0.203 1.00 0.00 C ATOM 271 O ALA A 17 -9.731 -2.232 -0.242 1.00 0.00 O ATOM 272 CB ALA A 17 -6.439 -2.733 -0.820 1.00 0.00 C ATOM 0 H ALA A 17 -5.843 -0.493 -0.004 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.877 -1.429 -1.714 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.928 -3.643 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -5.656 -2.451 -1.524 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.998 -2.909 0.161 1.00 0.00 H new