USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 249 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 MET CE :methyl -128:sc= -0.112 (180deg=-0.86) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.169) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0978 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -0.85 K(o=-0.85,f=-4.4!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.294 1.121 -0.191 1.00 45.13 N ATOM 2 CA MET A 1 1.055 0.353 -0.229 1.00 22.32 C ATOM 3 C MET A 1 0.095 0.921 -1.270 1.00 60.01 C ATOM 4 O MET A 1 -0.511 1.973 -1.062 1.00 15.42 O ATOM 5 CB MET A 1 0.389 0.352 1.149 1.00 71.13 C ATOM 6 CG MET A 1 0.382 -1.012 1.818 1.00 13.53 C ATOM 7 SD MET A 1 -1.281 -1.570 2.240 1.00 44.03 S ATOM 8 CE MET A 1 -1.608 -2.706 0.895 1.00 62.12 C ATOM 0 H1 MET A 1 2.931 0.716 0.524 1.00 45.13 H new ATOM 0 H2 MET A 1 2.753 1.086 -1.124 1.00 45.13 H new ATOM 0 H3 MET A 1 2.082 2.109 0.054 1.00 45.13 H new ATOM 0 HA MET A 1 1.300 -0.672 -0.508 1.00 22.32 H new ATOM 0 HB2 MET A 1 0.907 1.062 1.794 1.00 71.13 H new ATOM 0 HB3 MET A 1 -0.638 0.703 1.048 1.00 71.13 H new ATOM 0 HG2 MET A 1 0.848 -1.740 1.154 1.00 13.53 H new ATOM 0 HG3 MET A 1 0.988 -0.972 2.723 1.00 13.53 H new ATOM 0 HE1 MET A 1 -2.560 -2.453 0.428 1.00 62.12 H new ATOM 0 HE2 MET A 1 -0.810 -2.634 0.156 1.00 62.12 H new ATOM 0 HE3 MET A 1 -1.653 -3.724 1.282 1.00 62.12 H new ATOM 18 N LYS A 2 -0.038 0.220 -2.391 1.00 43.02 N ATOM 19 CA LYS A 2 -0.924 0.653 -3.464 1.00 24.01 C ATOM 20 C LYS A 2 -2.384 0.584 -3.025 1.00 21.24 C ATOM 21 O LYS A 2 -2.968 -0.497 -2.938 1.00 41.40 O ATOM 22 CB LYS A 2 -0.714 -0.215 -4.708 1.00 42.41 C ATOM 23 CG LYS A 2 0.505 0.180 -5.524 1.00 13.34 C ATOM 24 CD LYS A 2 0.397 -0.309 -6.958 1.00 42.34 C ATOM 25 CE LYS A 2 1.678 -0.993 -7.412 1.00 74.33 C ATOM 26 NZ LYS A 2 2.860 -0.099 -7.281 1.00 51.53 N1+ ATOM 0 H LYS A 2 0.457 -0.651 -2.580 1.00 43.02 H new ATOM 0 HA LYS A 2 -0.683 1.688 -3.705 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.615 -1.256 -4.402 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.600 -0.151 -5.339 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.614 1.264 -5.516 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.402 -0.234 -5.064 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.438 -1.004 -7.045 1.00 42.34 H new ATOM 0 HD3 LYS A 2 0.180 0.533 -7.615 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.837 -1.895 -6.821 1.00 74.33 H new ATOM 0 HE3 LYS A 2 1.574 -1.307 -8.451 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 3.633 -0.456 -7.878 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 2.604 0.862 -7.584 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 3.171 -0.077 -6.289 1.00 51.53 H new ATOM 40 N THR A 3 -2.969 1.745 -2.751 1.00 15.52 N ATOM 41 CA THR A 3 -4.360 1.818 -2.321 1.00 53.32 C ATOM 42 C THR A 3 -5.276 1.092 -3.300 1.00 71.41 C ATOM 43 O THR A 3 -6.336 0.592 -2.920 1.00 32.43 O ATOM 44 CB THR A 3 -4.831 3.278 -2.183 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.786 4.170 -2.587 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.237 3.582 -0.749 1.00 15.42 C ATOM 0 H THR A 3 -2.501 2.649 -2.819 1.00 15.52 H new ATOM 0 HA THR A 3 -4.415 1.333 -1.346 1.00 53.32 H new ATOM 0 HB THR A 3 -5.699 3.419 -2.828 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.094 5.096 -2.498 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.566 4.619 -0.676 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.052 2.921 -0.454 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.384 3.424 -0.088 1.00 15.42 H new ATOM 54 N ILE A 4 -4.861 1.035 -4.562 1.00 72.43 N ATOM 55 CA ILE A 4 -5.643 0.367 -5.594 1.00 30.21 C ATOM 56 C ILE A 4 -5.821 -1.113 -5.278 1.00 53.51 C ATOM 57 O ILE A 4 -6.787 -1.741 -5.713 1.00 24.42 O ATOM 58 CB ILE A 4 -4.987 0.511 -6.979 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.612 -0.161 -6.988 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.868 1.979 -7.360 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.552 -1.406 -7.844 1.00 71.24 C ATOM 0 H ILE A 4 -3.987 1.444 -4.893 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.620 0.851 -5.612 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.618 0.015 -7.717 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.870 0.553 -7.347 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.337 -0.420 -5.966 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.402 2.063 -8.342 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.860 2.429 -7.389 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.256 2.498 -6.622 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.548 -1.828 -7.802 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.269 -2.138 -7.472 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.796 -1.151 -8.875 1.00 71.24 H new ATOM 73 N LEU A 5 -4.883 -1.667 -4.517 1.00 20.13 N ATOM 74 CA LEU A 5 -4.936 -3.076 -4.140 1.00 54.31 C ATOM 75 C LEU A 5 -6.240 -3.397 -3.416 1.00 41.10 C ATOM 76 O LEU A 5 -6.887 -4.404 -3.701 1.00 54.45 O ATOM 77 CB LEU A 5 -3.745 -3.431 -3.249 1.00 10.23 C ATOM 78 CG LEU A 5 -2.360 -3.206 -3.858 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.288 -3.254 -2.781 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.079 -4.239 -4.939 1.00 23.34 C ATOM 0 H LEU A 5 -4.077 -1.162 -4.149 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.891 -3.672 -5.051 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.816 -2.846 -2.332 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.829 -4.480 -2.965 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.342 -2.217 -4.315 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.310 -3.092 -3.234 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.479 -2.476 -2.042 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.305 -4.229 -2.294 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.090 -4.064 -5.361 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.117 -5.238 -4.506 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.829 -4.156 -5.726 1.00 23.34 H new ATOM 92 N ARG A 6 -6.620 -2.532 -2.481 1.00 71.11 N ATOM 93 CA ARG A 6 -7.848 -2.724 -1.718 1.00 53.00 C ATOM 94 C ARG A 6 -9.049 -2.869 -2.648 1.00 15.40 C ATOM 95 O ARG A 6 -10.015 -3.562 -2.327 1.00 4.20 O ATOM 96 CB ARG A 6 -8.068 -1.550 -0.762 1.00 71.24 C ATOM 97 CG ARG A 6 -6.944 -1.365 0.244 1.00 71.42 C ATOM 98 CD ARG A 6 -7.479 -0.945 1.604 1.00 1.32 C ATOM 99 NE ARG A 6 -7.825 0.473 1.643 1.00 13.11 N ATOM 100 CZ ARG A 6 -6.925 1.450 1.640 1.00 74.41 C ATOM 101 NH1 ARG A 6 -5.630 1.163 1.602 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -7.318 2.716 1.676 1.00 75.54 N ATOM 0 H ARG A 6 -6.096 -1.692 -2.234 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.747 -3.642 -1.138 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -8.178 -0.635 -1.343 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.004 -1.701 -0.224 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -6.386 -2.296 0.343 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.246 -0.612 -0.122 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -8.360 -1.540 1.846 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -6.731 -1.157 2.369 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.812 0.727 1.674 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -5.324 0.190 1.575 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -4.941 1.915 1.600 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -8.313 2.941 1.706 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -6.626 3.465 1.674 1.00 75.54 H new ATOM 116 N PHE A 7 -8.982 -2.211 -3.800 1.00 62.32 N ATOM 117 CA PHE A 7 -10.065 -2.265 -4.776 1.00 71.51 C ATOM 118 C PHE A 7 -10.084 -3.613 -5.491 1.00 5.41 C ATOM 119 O PHE A 7 -11.068 -4.351 -5.424 1.00 43.40 O ATOM 120 CB PHE A 7 -9.916 -1.135 -5.797 1.00 55.54 C ATOM 121 CG PHE A 7 -10.037 0.235 -5.195 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.979 0.796 -4.497 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.208 0.964 -5.327 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.088 2.057 -3.942 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.322 2.226 -4.775 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.261 2.773 -4.082 1.00 22.42 C ATOM 0 H PHE A 7 -8.189 -1.634 -4.081 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.008 -2.142 -4.244 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.946 -1.224 -6.287 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.675 -1.252 -6.570 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.059 0.241 -4.386 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.042 0.541 -5.868 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.257 2.482 -3.399 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.240 2.784 -4.886 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.348 3.759 -3.650 1.00 22.42 H new ATOM 136 N VAL A 8 -8.991 -3.928 -6.178 1.00 53.12 N ATOM 137 CA VAL A 8 -8.881 -5.187 -6.907 1.00 31.45 C ATOM 138 C VAL A 8 -9.077 -6.378 -5.977 1.00 55.51 C ATOM 139 O VAL A 8 -9.556 -7.432 -6.394 1.00 51.14 O ATOM 140 CB VAL A 8 -7.514 -5.313 -7.605 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.403 -5.478 -6.579 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.522 -6.478 -8.585 1.00 55.23 C ATOM 0 H VAL A 8 -8.168 -3.329 -6.245 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.667 -5.186 -7.662 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.326 -4.397 -8.165 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.445 -5.565 -7.091 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.384 -4.610 -5.920 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.583 -6.377 -5.990 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.548 -6.553 -9.069 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.732 -7.403 -8.049 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.291 -6.313 -9.340 1.00 55.23 H new ATOM 152 N ALA A 9 -8.704 -6.204 -4.713 1.00 65.43 N ATOM 153 CA ALA A 9 -8.841 -7.264 -3.723 1.00 41.13 C ATOM 154 C ALA A 9 -10.286 -7.742 -3.627 1.00 25.11 C ATOM 155 O ALA A 9 -10.551 -8.872 -3.215 1.00 71.55 O ATOM 156 CB ALA A 9 -8.351 -6.785 -2.365 1.00 42.33 C ATOM 0 H ALA A 9 -8.304 -5.338 -4.351 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.227 -8.106 -4.042 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.459 -7.587 -1.635 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.302 -6.499 -2.437 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.940 -5.925 -2.048 1.00 42.33 H new ATOM 162 N GLY A 10 -11.218 -6.875 -4.010 1.00 61.41 N ATOM 163 CA GLY A 10 -12.626 -7.228 -3.959 1.00 25.11 C ATOM 164 C GLY A 10 -13.103 -7.894 -5.234 1.00 3.31 C ATOM 165 O GLY A 10 -13.939 -8.796 -5.195 1.00 52.42 O ATOM 0 H GLY A 10 -11.024 -5.935 -4.355 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.799 -7.897 -3.116 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.216 -6.330 -3.779 1.00 25.11 H new ATOM 169 N TYR A 11 -12.573 -7.447 -6.367 1.00 42.22 N ATOM 170 CA TYR A 11 -12.953 -8.003 -7.660 1.00 72.35 C ATOM 171 C TYR A 11 -12.773 -9.517 -7.677 1.00 14.31 C ATOM 172 O TYR A 11 -13.660 -10.255 -8.106 1.00 43.11 O ATOM 173 CB TYR A 11 -12.123 -7.366 -8.777 1.00 61.03 C ATOM 174 CG TYR A 11 -12.334 -8.009 -10.129 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.613 -8.245 -10.616 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.252 -8.382 -10.918 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.810 -8.833 -11.851 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.440 -8.969 -12.155 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.720 -9.192 -12.617 1.00 64.34 C ATOM 180 OH TYR A 11 -12.911 -9.778 -13.847 1.00 61.13 O ATOM 0 H TYR A 11 -11.879 -6.701 -6.416 1.00 42.22 H new ATOM 0 HA TYR A 11 -14.007 -7.780 -7.827 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.372 -6.307 -8.845 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.067 -7.429 -8.515 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.468 -7.964 -10.019 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.248 -8.210 -10.559 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.811 -9.010 -12.214 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.589 -9.252 -12.757 1.00 14.35 H new ATOM 0 HH TYR A 11 -12.042 -9.968 -14.257 1.00 61.13 H new ATOM 190 N ASP A 12 -11.617 -9.973 -7.206 1.00 65.02 N ATOM 191 CA ASP A 12 -11.318 -11.400 -7.164 1.00 75.54 C ATOM 192 C ASP A 12 -12.372 -12.152 -6.359 1.00 41.32 C ATOM 193 O ASP A 12 -12.643 -13.326 -6.615 1.00 63.40 O ATOM 194 CB ASP A 12 -9.933 -11.635 -6.560 1.00 50.20 C ATOM 195 CG ASP A 12 -9.252 -12.862 -7.134 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.609 -13.986 -6.723 1.00 0.04 O ATOM 197 OD2 ASP A 12 -8.361 -12.698 -7.994 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.872 -9.375 -6.848 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.329 -11.779 -8.186 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.309 -10.760 -6.738 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.025 -11.746 -5.480 1.00 50.20 H new ATOM 202 N ILE A 13 -12.963 -11.470 -5.384 1.00 22.04 N ATOM 203 CA ILE A 13 -13.986 -12.075 -4.540 1.00 12.43 C ATOM 204 C ILE A 13 -15.357 -12.005 -5.205 1.00 51.45 C ATOM 205 O ILE A 13 -16.196 -12.886 -5.016 1.00 22.14 O ATOM 206 CB ILE A 13 -14.060 -11.387 -3.164 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.668 -11.303 -2.536 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.015 -12.138 -2.248 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.043 -12.655 -2.267 1.00 32.12 C ATOM 0 H ILE A 13 -12.751 -10.498 -5.159 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.704 -13.119 -4.400 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.438 -10.374 -3.300 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.014 -10.735 -3.197 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.734 -10.749 -1.599 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.057 -11.640 -1.279 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.010 -12.152 -2.692 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.663 -13.161 -2.115 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.058 -12.518 -1.822 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.676 -13.219 -1.581 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.945 -13.203 -3.204 1.00 32.12 H new ATOM 221 N ALA A 14 -15.578 -10.952 -5.985 1.00 52.22 N ATOM 222 CA ALA A 14 -16.845 -10.769 -6.681 1.00 55.53 C ATOM 223 C ALA A 14 -16.985 -11.754 -7.836 1.00 42.14 C ATOM 224 O ALA A 14 -18.095 -12.100 -8.240 1.00 70.44 O ATOM 225 CB ALA A 14 -16.967 -9.339 -7.188 1.00 43.50 C ATOM 0 H ALA A 14 -14.895 -10.212 -6.151 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.651 -10.963 -5.973 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.918 -9.217 -7.706 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.921 -8.649 -6.345 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.149 -9.126 -7.876 1.00 43.50 H new ATOM 231 N SER A 15 -15.851 -12.204 -8.365 1.00 12.33 N ATOM 232 CA SER A 15 -15.847 -13.147 -9.477 1.00 20.03 C ATOM 233 C SER A 15 -16.706 -14.367 -9.158 1.00 21.21 C ATOM 234 O SER A 15 -17.589 -14.738 -9.932 1.00 23.43 O ATOM 235 CB SER A 15 -14.416 -13.586 -9.795 1.00 21.01 C ATOM 236 OG SER A 15 -14.408 -14.766 -10.582 1.00 30.13 O ATOM 0 H SER A 15 -14.923 -11.930 -8.041 1.00 12.33 H new ATOM 0 HA SER A 15 -16.268 -12.646 -10.348 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.897 -12.788 -10.325 1.00 21.01 H new ATOM 0 HB3 SER A 15 -13.871 -13.760 -8.867 1.00 21.01 H new ATOM 0 HG SER A 15 -13.483 -15.025 -10.773 1.00 30.13 H new ATOM 242 N HIS A 16 -16.442 -14.986 -8.012 1.00 53.24 N ATOM 243 CA HIS A 16 -17.191 -16.165 -7.589 1.00 35.24 C ATOM 244 C HIS A 16 -18.521 -15.764 -6.958 1.00 4.32 C ATOM 245 O HIS A 16 -19.500 -16.507 -7.024 1.00 21.51 O ATOM 246 CB HIS A 16 -16.368 -16.989 -6.598 1.00 4.42 C ATOM 247 CG HIS A 16 -16.102 -16.280 -5.306 1.00 62.13 C ATOM 248 ND1 HIS A 16 -17.028 -16.202 -4.286 1.00 61.22 N ATOM 249 CD2 HIS A 16 -15.007 -15.617 -4.869 1.00 31.25 C ATOM 250 CE1 HIS A 16 -16.514 -15.520 -3.279 1.00 21.44 C ATOM 251 NE2 HIS A 16 -15.288 -15.154 -3.607 1.00 3.45 N ATOM 0 H HIS A 16 -15.715 -14.691 -7.359 1.00 53.24 H new ATOM 0 HA HIS A 16 -17.396 -16.772 -8.470 1.00 35.24 H new ATOM 0 HB2 HIS A 16 -16.892 -17.922 -6.390 1.00 4.42 H new ATOM 0 HB3 HIS A 16 -15.417 -17.254 -7.060 1.00 4.42 H new ATOM 0 HD1 HIS A 16 -17.964 -16.608 -4.307 1.00 61.22 H new ATOM 0 HD2 HIS A 16 -14.084 -15.478 -5.412 1.00 31.25 H new ATOM 0 HE1 HIS A 16 -17.011 -15.299 -2.346 1.00 21.44 H new ATOM 259 N LYS A 17 -18.547 -14.587 -6.343 1.00 61.21 N ATOM 260 CA LYS A 17 -19.755 -14.087 -5.699 1.00 22.12 C ATOM 261 C LYS A 17 -20.912 -14.015 -6.691 1.00 0.25 C ATOM 262 O LYS A 17 -22.000 -14.529 -6.431 1.00 10.32 O ATOM 263 CB LYS A 17 -19.501 -12.703 -5.095 1.00 44.13 C ATOM 264 CG LYS A 17 -20.470 -12.338 -3.983 1.00 25.14 C ATOM 265 CD LYS A 17 -19.737 -11.953 -2.709 1.00 21.12 C ATOM 266 CE LYS A 17 -19.316 -10.492 -2.728 1.00 41.30 C ATOM 267 NZ LYS A 17 -20.423 -9.590 -2.308 1.00 5.43 N1+ ATOM 0 H LYS A 17 -17.744 -13.961 -6.277 1.00 61.21 H new ATOM 0 HA LYS A 17 -20.025 -14.781 -4.903 1.00 22.12 H new ATOM 0 HB2 LYS A 17 -18.484 -12.667 -4.706 1.00 44.13 H new ATOM 0 HB3 LYS A 17 -19.567 -11.954 -5.884 1.00 44.13 H new ATOM 0 HG2 LYS A 17 -21.100 -11.509 -4.306 1.00 25.14 H new ATOM 0 HG3 LYS A 17 -21.130 -13.182 -3.783 1.00 25.14 H new ATOM 0 HD2 LYS A 17 -20.380 -12.136 -1.848 1.00 21.12 H new ATOM 0 HD3 LYS A 17 -18.857 -12.585 -2.589 1.00 21.12 H new ATOM 0 HE2 LYS A 17 -18.462 -10.352 -2.065 1.00 41.30 H new ATOM 0 HE3 LYS A 17 -18.988 -10.222 -3.732 1.00 41.30 H new ATOM 0 HZ1 LYS A 17 -20.096 -8.603 -2.334 1.00 5.43 H new ATOM 0 HZ2 LYS A 17 -21.229 -9.705 -2.955 1.00 5.43 H new ATOM 0 HZ3 LYS A 17 -20.719 -9.831 -1.340 1.00 5.43 H new ATOM 281 N LYS A 18 -20.669 -13.376 -7.830 1.00 52.14 N ATOM 282 CA LYS A 18 -21.687 -13.238 -8.864 1.00 54.44 C ATOM 283 C LYS A 18 -21.057 -13.244 -10.253 1.00 32.34 C ATOM 284 O LYS A 18 -20.331 -12.320 -10.620 1.00 34.21 O ATOM 285 CB LYS A 18 -22.483 -11.948 -8.657 1.00 42.22 C ATOM 286 CG LYS A 18 -23.937 -12.055 -9.081 1.00 44.35 C ATOM 287 CD LYS A 18 -24.842 -12.358 -7.897 1.00 64.32 C ATOM 288 CE LYS A 18 -25.470 -13.738 -8.015 1.00 31.44 C ATOM 289 NZ LYS A 18 -26.791 -13.806 -7.328 1.00 32.22 N1+ ATOM 0 H LYS A 18 -19.774 -12.945 -8.061 1.00 52.14 H new ATOM 0 HA LYS A 18 -22.363 -14.090 -8.789 1.00 54.44 H new ATOM 0 HB2 LYS A 18 -22.440 -11.670 -7.604 1.00 42.22 H new ATOM 0 HB3 LYS A 18 -22.008 -11.144 -9.219 1.00 42.22 H new ATOM 0 HG2 LYS A 18 -24.250 -11.122 -9.550 1.00 44.35 H new ATOM 0 HG3 LYS A 18 -24.042 -12.839 -9.830 1.00 44.35 H new ATOM 0 HD2 LYS A 18 -24.267 -12.296 -6.973 1.00 64.32 H new ATOM 0 HD3 LYS A 18 -25.627 -11.604 -7.835 1.00 64.32 H new ATOM 0 HE2 LYS A 18 -25.594 -13.992 -9.068 1.00 31.44 H new ATOM 0 HE3 LYS A 18 -24.798 -14.481 -7.585 1.00 31.44 H new ATOM 0 HZ1 LYS A 18 -27.187 -14.762 -7.431 1.00 32.22 H new ATOM 0 HZ2 LYS A 18 -26.669 -13.589 -6.318 1.00 32.22 H new ATOM 0 HZ3 LYS A 18 -27.440 -13.115 -7.755 1.00 32.22 H new ATOM 303 N LYS A 19 -21.341 -14.289 -11.023 1.00 12.44 N ATOM 304 CA LYS A 19 -20.805 -14.414 -12.373 1.00 30.35 C ATOM 305 C LYS A 19 -21.543 -13.492 -13.338 1.00 22.33 C ATOM 306 O LYS A 19 -21.088 -13.254 -14.458 1.00 13.24 O ATOM 307 CB LYS A 19 -20.910 -15.862 -12.854 1.00 52.34 C ATOM 308 CG LYS A 19 -19.851 -16.243 -13.874 1.00 43.25 C ATOM 309 CD LYS A 19 -20.446 -16.402 -15.263 1.00 35.41 C ATOM 310 CE LYS A 19 -21.175 -17.728 -15.409 1.00 22.10 C ATOM 311 NZ LYS A 19 -20.357 -18.734 -16.140 1.00 2.42 N1+ ATOM 0 H LYS A 19 -21.940 -15.062 -10.735 1.00 12.44 H new ATOM 0 HA LYS A 19 -19.755 -14.121 -12.349 1.00 30.35 H new ATOM 0 HB2 LYS A 19 -20.831 -16.528 -11.995 1.00 52.34 H new ATOM 0 HB3 LYS A 19 -21.896 -16.020 -13.290 1.00 52.34 H new ATOM 0 HG2 LYS A 19 -19.074 -15.479 -13.895 1.00 43.25 H new ATOM 0 HG3 LYS A 19 -19.373 -17.175 -13.573 1.00 43.25 H new ATOM 0 HD2 LYS A 19 -21.137 -15.582 -15.460 1.00 35.41 H new ATOM 0 HD3 LYS A 19 -19.654 -16.337 -16.009 1.00 35.41 H new ATOM 0 HE2 LYS A 19 -21.428 -18.114 -14.421 1.00 22.10 H new ATOM 0 HE3 LYS A 19 -22.114 -17.569 -15.939 1.00 22.10 H new ATOM 0 HZ1 LYS A 19 -20.890 -19.624 -16.218 1.00 2.42 H new ATOM 0 HZ2 LYS A 19 -20.137 -18.377 -17.092 1.00 2.42 H new ATOM 0 HZ3 LYS A 19 -19.472 -18.905 -15.621 1.00 2.42 H new ATOM 325 N THR A 20 -22.686 -12.972 -12.898 1.00 74.11 N ATOM 326 CA THR A 20 -23.487 -12.077 -13.723 1.00 2.32 C ATOM 327 C THR A 20 -24.048 -10.925 -12.898 1.00 43.42 C ATOM 328 O THR A 20 -24.768 -11.139 -11.924 1.00 50.52 O ATOM 329 CB THR A 20 -24.651 -12.826 -14.398 1.00 75.53 C ATOM 330 OG1 THR A 20 -25.491 -11.898 -15.094 1.00 14.51 O ATOM 331 CG2 THR A 20 -25.473 -13.588 -13.369 1.00 11.21 C ATOM 0 H THR A 20 -23.077 -13.156 -11.974 1.00 74.11 H new ATOM 0 HA THR A 20 -22.826 -11.680 -14.493 1.00 2.32 H new ATOM 0 HB THR A 20 -24.233 -13.540 -15.107 1.00 75.53 H new ATOM 0 HG1 THR A 20 -26.228 -12.381 -15.522 1.00 14.51 H new ATOM 0 HG21 THR A 20 -26.289 -14.109 -13.869 1.00 11.21 H new ATOM 0 HG22 THR A 20 -24.838 -14.313 -12.860 1.00 11.21 H new ATOM 0 HG23 THR A 20 -25.882 -12.889 -12.640 1.00 11.21 H new ATOM 339 N GLY A 21 -23.713 -9.700 -13.295 1.00 32.30 N ATOM 340 CA GLY A 21 -24.193 -8.532 -12.581 1.00 50.33 C ATOM 341 C GLY A 21 -23.085 -7.546 -12.272 1.00 2.24 C ATOM 342 O GLY A 21 -22.820 -7.244 -11.108 1.00 35.14 O ATOM 0 H GLY A 21 -23.118 -9.497 -14.098 1.00 32.30 H new ATOM 0 HA2 GLY A 21 -24.961 -8.037 -13.175 1.00 50.33 H new ATOM 0 HA3 GLY A 21 -24.665 -8.847 -11.650 1.00 50.33 H new ATOM 346 N GLY A 22 -22.433 -7.043 -13.315 1.00 31.51 N ATOM 347 CA GLY A 22 -21.353 -6.091 -13.128 1.00 45.51 C ATOM 348 C GLY A 22 -20.219 -6.301 -14.110 1.00 10.31 C ATOM 349 O GLY A 22 -20.043 -7.398 -14.641 1.00 73.31 O ATOM 0 H GLY A 22 -22.633 -7.278 -14.287 1.00 31.51 H new ATOM 0 HA2 GLY A 22 -21.742 -5.079 -13.238 1.00 45.51 H new ATOM 0 HA3 GLY A 22 -20.970 -6.176 -12.111 1.00 45.51 H new ATOM 353 N TYR A 23 -19.448 -5.248 -14.356 1.00 71.54 N ATOM 354 CA TYR A 23 -18.327 -5.320 -15.285 1.00 55.03 C ATOM 355 C TYR A 23 -17.033 -4.869 -14.614 1.00 51.04 C ATOM 356 O TYR A 23 -17.039 -4.121 -13.636 1.00 40.24 O ATOM 357 CB TYR A 23 -18.602 -4.458 -16.518 1.00 51.42 C ATOM 358 CG TYR A 23 -19.918 -4.772 -17.195 1.00 14.11 C ATOM 359 CD1 TYR A 23 -21.112 -4.255 -16.710 1.00 54.44 C ATOM 360 CD2 TYR A 23 -19.966 -5.588 -18.318 1.00 31.13 C ATOM 361 CE1 TYR A 23 -22.317 -4.540 -17.323 1.00 73.33 C ATOM 362 CE2 TYR A 23 -21.165 -5.877 -18.940 1.00 4.11 C ATOM 363 CZ TYR A 23 -22.337 -5.351 -18.439 1.00 61.03 C ATOM 364 OH TYR A 23 -23.535 -5.637 -19.055 1.00 22.01 O ATOM 0 H TYR A 23 -19.579 -4.333 -13.924 1.00 71.54 H new ATOM 0 HA TYR A 23 -18.212 -6.359 -15.595 1.00 55.03 H new ATOM 0 HB2 TYR A 23 -18.595 -3.408 -16.226 1.00 51.42 H new ATOM 0 HB3 TYR A 23 -17.792 -4.595 -17.235 1.00 51.42 H new ATOM 0 HD1 TYR A 23 -21.099 -3.618 -15.838 1.00 54.44 H new ATOM 0 HD2 TYR A 23 -19.050 -6.004 -18.712 1.00 31.13 H new ATOM 0 HE1 TYR A 23 -23.237 -4.131 -16.931 1.00 73.33 H new ATOM 0 HE2 TYR A 23 -21.184 -6.511 -19.814 1.00 4.11 H new ATOM 0 HH TYR A 23 -23.375 -6.220 -19.826 1.00 22.01 H new ATOM 374 N PRO A 24 -15.895 -5.333 -15.152 1.00 64.11 N ATOM 375 CA PRO A 24 -14.572 -4.990 -14.624 1.00 61.32 C ATOM 376 C PRO A 24 -14.209 -3.531 -14.873 1.00 73.43 C ATOM 377 O PRO A 24 -13.436 -2.936 -14.120 1.00 43.22 O ATOM 378 CB PRO A 24 -13.630 -5.916 -15.399 1.00 74.10 C ATOM 379 CG PRO A 24 -14.351 -6.214 -16.668 1.00 61.12 C ATOM 380 CD PRO A 24 -15.814 -6.229 -16.318 1.00 71.12 C ATOM 0 HA PRO A 24 -14.520 -5.115 -13.542 1.00 61.32 H new ATOM 0 HB2 PRO A 24 -12.672 -5.434 -15.592 1.00 74.10 H new ATOM 0 HB3 PRO A 24 -13.421 -6.827 -14.839 1.00 74.10 H new ATOM 0 HG2 PRO A 24 -14.138 -5.459 -17.425 1.00 61.12 H new ATOM 0 HG3 PRO A 24 -14.038 -7.174 -17.079 1.00 61.12 H new ATOM 0 HD2 PRO A 24 -16.428 -5.870 -17.144 1.00 71.12 H new ATOM 0 HD3 PRO A 24 -16.159 -7.234 -16.077 1.00 71.12 H new ATOM 388 N TRP A 25 -14.770 -2.959 -15.932 1.00 72.25 N ATOM 389 CA TRP A 25 -14.505 -1.567 -16.278 1.00 30.04 C ATOM 390 C TRP A 25 -15.771 -0.725 -16.157 1.00 53.24 C ATOM 391 O TRP A 25 -15.706 0.467 -15.857 1.00 23.21 O ATOM 392 CB TRP A 25 -13.949 -1.471 -17.700 1.00 34.53 C ATOM 393 CG TRP A 25 -15.009 -1.265 -18.740 1.00 21.43 C ATOM 394 CD1 TRP A 25 -15.313 -0.098 -19.381 1.00 33.43 C ATOM 395 CD2 TRP A 25 -15.906 -2.254 -19.257 1.00 71.34 C ATOM 396 NE1 TRP A 25 -16.344 -0.301 -20.265 1.00 42.31 N ATOM 397 CE2 TRP A 25 -16.726 -1.616 -20.208 1.00 15.21 C ATOM 398 CE3 TRP A 25 -16.096 -3.617 -19.011 1.00 51.50 C ATOM 399 CZ2 TRP A 25 -17.717 -2.295 -20.910 1.00 14.54 C ATOM 400 CZ3 TRP A 25 -17.081 -4.289 -19.708 1.00 43.32 C ATOM 401 CH2 TRP A 25 -17.882 -3.628 -20.650 1.00 1.43 C ATOM 0 H TRP A 25 -15.411 -3.437 -16.566 1.00 72.25 H new ATOM 0 HA TRP A 25 -13.765 -1.179 -15.578 1.00 30.04 H new ATOM 0 HB2 TRP A 25 -13.237 -0.647 -17.749 1.00 34.53 H new ATOM 0 HB3 TRP A 25 -13.398 -2.383 -17.929 1.00 34.53 H new ATOM 0 HD1 TRP A 25 -14.815 0.846 -19.217 1.00 33.43 H new ATOM 0 HE1 TRP A 25 -16.758 0.411 -20.866 1.00 42.31 H new ATOM 0 HE3 TRP A 25 -15.483 -4.135 -18.288 1.00 51.50 H new ATOM 0 HZ2 TRP A 25 -18.335 -1.787 -21.636 1.00 14.54 H new ATOM 0 HZ3 TRP A 25 -17.237 -5.342 -19.524 1.00 43.32 H new ATOM 0 HH2 TRP A 25 -18.643 -4.181 -21.180 1.00 1.43 H new ATOM 412 N GLU A 26 -16.919 -1.352 -16.390 1.00 72.34 N ATOM 413 CA GLU A 26 -18.199 -0.659 -16.306 1.00 31.52 C ATOM 414 C GLU A 26 -18.899 -0.965 -14.985 1.00 33.20 C ATOM 415 O GLU A 26 -19.716 -1.882 -14.901 1.00 21.44 O ATOM 416 CB GLU A 26 -19.099 -1.059 -17.477 1.00 44.33 C ATOM 417 CG GLU A 26 -19.322 0.058 -18.483 1.00 60.34 C ATOM 418 CD GLU A 26 -20.791 0.333 -18.735 1.00 44.43 C ATOM 419 OE1 GLU A 26 -21.530 0.549 -17.751 1.00 23.22 O ATOM 420 OE2 GLU A 26 -21.202 0.331 -19.914 1.00 4.41 O1- ATOM 0 H GLU A 26 -16.989 -2.339 -16.638 1.00 72.34 H new ATOM 0 HA GLU A 26 -18.006 0.413 -16.355 1.00 31.52 H new ATOM 0 HB2 GLU A 26 -18.657 -1.914 -17.988 1.00 44.33 H new ATOM 0 HB3 GLU A 26 -20.064 -1.384 -17.088 1.00 44.33 H new ATOM 0 HG2 GLU A 26 -18.843 0.968 -18.122 1.00 60.34 H new ATOM 0 HG3 GLU A 26 -18.839 -0.204 -19.424 1.00 60.34 H new ATOM 427 N ARG A 27 -18.572 -0.191 -13.956 1.00 44.35 N ATOM 428 CA ARG A 27 -19.167 -0.380 -12.639 1.00 14.45 C ATOM 429 C ARG A 27 -20.217 0.691 -12.358 1.00 63.40 C ATOM 430 O ARG A 27 -21.156 0.469 -11.595 1.00 51.24 O ATOM 431 CB ARG A 27 -18.085 -0.345 -11.557 1.00 64.51 C ATOM 432 CG ARG A 27 -18.633 -0.457 -10.144 1.00 64.01 C ATOM 433 CD ARG A 27 -18.424 0.830 -9.361 1.00 33.30 C ATOM 434 NE ARG A 27 -19.457 1.031 -8.349 1.00 54.14 N ATOM 435 CZ ARG A 27 -19.490 2.074 -7.528 1.00 4.33 C ATOM 436 NH1 ARG A 27 -18.552 3.008 -7.600 1.00 45.03 N1+ ATOM 437 NH2 ARG A 27 -20.463 2.185 -6.634 1.00 42.52 N ATOM 0 H ARG A 27 -17.898 0.573 -14.009 1.00 44.35 H new ATOM 0 HA ARG A 27 -19.654 -1.355 -12.625 1.00 14.45 H new ATOM 0 HB2 ARG A 27 -17.383 -1.160 -11.731 1.00 64.51 H new ATOM 0 HB3 ARG A 27 -17.523 0.585 -11.647 1.00 64.51 H new ATOM 0 HG2 ARG A 27 -19.697 -0.692 -10.183 1.00 64.01 H new ATOM 0 HG3 ARG A 27 -18.143 -1.282 -9.627 1.00 64.01 H new ATOM 0 HD2 ARG A 27 -17.446 0.807 -8.880 1.00 33.30 H new ATOM 0 HD3 ARG A 27 -18.421 1.676 -10.049 1.00 33.30 H new ATOM 0 HE ARG A 27 -20.195 0.331 -8.268 1.00 54.14 H new ATOM 0 HH11 ARG A 27 -17.803 2.926 -8.287 1.00 45.03 H new ATOM 0 HH12 ARG A 27 -18.580 3.808 -6.968 1.00 45.03 H new ATOM 0 HH21 ARG A 27 -21.187 1.469 -6.577 1.00 42.52 H new ATOM 0 HH22 ARG A 27 -20.487 2.987 -6.004 1.00 42.52 H new ATOM 451 N GLY A 28 -20.050 1.854 -12.979 1.00 65.44 N ATOM 452 CA GLY A 28 -20.991 2.942 -12.783 1.00 65.51 C ATOM 453 C GLY A 28 -20.301 4.283 -12.633 1.00 63.23 C ATOM 454 O GLY A 28 -20.914 5.331 -12.837 1.00 64.12 O ATOM 0 H GLY A 28 -19.280 2.063 -13.615 1.00 65.44 H new ATOM 0 HA2 GLY A 28 -21.677 2.982 -13.629 1.00 65.51 H new ATOM 0 HA3 GLY A 28 -21.591 2.744 -11.895 1.00 65.51 H new ATOM 458 N LYS A 29 -19.023 4.254 -12.273 1.00 32.43 N ATOM 459 CA LYS A 29 -18.248 5.476 -12.094 1.00 50.03 C ATOM 460 C LYS A 29 -18.290 6.336 -13.354 1.00 32.31 C ATOM 461 O LYS A 29 -18.287 7.563 -13.280 1.00 52.13 O ATOM 462 CB LYS A 29 -16.797 5.139 -11.742 1.00 52.24 C ATOM 463 CG LYS A 29 -16.039 4.460 -12.870 1.00 1.10 C ATOM 464 CD LYS A 29 -15.200 5.454 -13.655 1.00 42.12 C ATOM 465 CE LYS A 29 -14.747 4.872 -14.986 1.00 31.11 C ATOM 466 NZ LYS A 29 -14.470 5.936 -15.990 1.00 23.05 N1+ ATOM 0 H LYS A 29 -18.501 3.395 -12.099 1.00 32.43 H new ATOM 0 HA LYS A 29 -18.692 6.041 -11.274 1.00 50.03 H new ATOM 0 HB2 LYS A 29 -16.276 6.056 -11.466 1.00 52.24 H new ATOM 0 HB3 LYS A 29 -16.786 4.490 -10.866 1.00 52.24 H new ATOM 0 HG2 LYS A 29 -15.395 3.682 -12.460 1.00 1.10 H new ATOM 0 HG3 LYS A 29 -16.745 3.969 -13.540 1.00 1.10 H new ATOM 0 HD2 LYS A 29 -15.778 6.361 -13.831 1.00 42.12 H new ATOM 0 HD3 LYS A 29 -14.329 5.741 -13.067 1.00 42.12 H new ATOM 0 HE2 LYS A 29 -13.849 4.273 -14.834 1.00 31.11 H new ATOM 0 HE3 LYS A 29 -15.516 4.201 -15.370 1.00 31.11 H new ATOM 0 HZ1 LYS A 29 -14.164 5.499 -16.883 1.00 23.05 H new ATOM 0 HZ2 LYS A 29 -15.334 6.492 -16.154 1.00 23.05 H new ATOM 0 HZ3 LYS A 29 -13.718 6.561 -15.635 1.00 23.05 H new ATOM 480 N ALA A 30 -18.331 5.680 -14.511 1.00 52.51 N ATOM 481 CA ALA A 30 -18.377 6.384 -15.786 1.00 34.32 C ATOM 482 C ALA A 30 -19.647 7.219 -15.907 1.00 4.04 C ATOM 483 O ALA A 30 -19.645 8.417 -15.622 1.00 72.01 O ATOM 484 CB ALA A 30 -18.280 5.396 -16.938 1.00 45.32 C ATOM 0 H ALA A 30 -18.333 4.663 -14.590 1.00 52.51 H new ATOM 0 HA ALA A 30 -17.524 7.061 -15.830 1.00 34.32 H new ATOM 0 HB1 ALA A 30 -18.316 5.936 -17.884 1.00 45.32 H new ATOM 0 HB2 ALA A 30 -17.341 4.847 -16.868 1.00 45.32 H new ATOM 0 HB3 ALA A 30 -19.114 4.696 -16.888 1.00 45.32 H new TER 490 ALA A 30