USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 CYS SG : rot 109:sc= 0.627 USER MOD Single : A 8 CYS SG : rot 39:sc= 0.267 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -140:sc= -2.14 (180deg=-7.32!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -3! C(o=-5.2!,f=-3!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -156:sc= 0.494! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -0.844 -8.972 -6.814 1.00 0.00 N ATOM 2 CA TYR A 1 -0.324 -7.864 -7.597 1.00 0.00 C ATOM 3 C TYR A 1 -1.323 -6.706 -7.638 1.00 0.00 C ATOM 4 O TYR A 1 -2.134 -6.613 -8.558 1.00 0.00 O ATOM 5 CB TYR A 1 -0.130 -8.405 -9.015 1.00 0.00 C ATOM 6 CG TYR A 1 0.840 -7.583 -9.866 1.00 0.00 C ATOM 7 CD1 TYR A 1 1.354 -6.399 -9.378 1.00 0.00 C ATOM 8 CD2 TYR A 1 1.202 -8.027 -11.123 1.00 0.00 C ATOM 9 CE1 TYR A 1 2.267 -5.626 -10.180 1.00 0.00 C ATOM 10 CE2 TYR A 1 2.115 -7.253 -11.924 1.00 0.00 C ATOM 11 CZ TYR A 1 2.602 -6.091 -11.413 1.00 0.00 C ATOM 12 OH TYR A 1 3.465 -5.361 -12.170 1.00 0.00 O ATOM 0 H1 TYR A 1 -0.148 -9.745 -6.801 1.00 0.00 H new ATOM 0 H2 TYR A 1 -1.026 -8.654 -5.841 1.00 0.00 H new ATOM 0 H3 TYR A 1 -1.731 -9.311 -7.239 1.00 0.00 H new ATOM 0 HA TYR A 1 0.602 -7.488 -7.163 1.00 0.00 H new ATOM 0 HB2 TYR A 1 0.234 -9.431 -8.955 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -1.098 -8.439 -9.516 1.00 0.00 H new ATOM 0 HD1 TYR A 1 1.072 -6.052 -8.395 1.00 0.00 H new ATOM 0 HD2 TYR A 1 0.801 -8.954 -11.505 1.00 0.00 H new ATOM 0 HE1 TYR A 1 2.676 -4.698 -9.810 1.00 0.00 H new ATOM 0 HE2 TYR A 1 2.406 -7.588 -12.909 1.00 0.00 H new ATOM 0 HH TYR A 1 3.614 -5.815 -13.026 1.00 0.00 H new ATOM 22 N ALA A 2 -1.231 -5.852 -6.629 1.00 0.00 N ATOM 23 CA ALA A 2 -2.117 -4.703 -6.539 1.00 0.00 C ATOM 24 C ALA A 2 -1.297 -3.420 -6.683 1.00 0.00 C ATOM 25 O ALA A 2 -1.855 -2.338 -6.861 1.00 0.00 O ATOM 26 CB ALA A 2 -2.889 -4.757 -5.219 1.00 0.00 C ATOM 0 H ALA A 2 -0.557 -5.932 -5.867 1.00 0.00 H new ATOM 0 HA ALA A 2 -2.849 -4.718 -7.346 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.554 -3.896 -5.151 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -3.478 -5.674 -5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.187 -4.740 -4.386 1.00 0.00 H new ATOM 32 N PHE A 3 0.016 -3.582 -6.600 1.00 0.00 N ATOM 33 CA PHE A 3 0.918 -2.449 -6.719 1.00 0.00 C ATOM 34 C PHE A 3 1.172 -2.102 -8.188 1.00 0.00 C ATOM 35 O PHE A 3 1.987 -1.233 -8.492 1.00 0.00 O ATOM 36 CB PHE A 3 2.241 -2.861 -6.069 1.00 0.00 C ATOM 37 CG PHE A 3 2.954 -4.011 -6.784 1.00 0.00 C ATOM 38 CD1 PHE A 3 2.657 -5.299 -6.463 1.00 0.00 C ATOM 39 CD2 PHE A 3 3.884 -3.746 -7.739 1.00 0.00 C ATOM 40 CE1 PHE A 3 3.318 -6.366 -7.126 1.00 0.00 C ATOM 41 CE2 PHE A 3 4.546 -4.813 -8.402 1.00 0.00 C ATOM 42 CZ PHE A 3 4.249 -6.101 -8.082 1.00 0.00 C ATOM 0 H PHE A 3 0.476 -4.480 -6.452 1.00 0.00 H new ATOM 0 HA PHE A 3 0.482 -1.574 -6.237 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.905 -1.997 -6.041 1.00 0.00 H new ATOM 0 HB3 PHE A 3 2.051 -3.151 -5.036 1.00 0.00 H new ATOM 0 HD1 PHE A 3 1.918 -5.510 -5.704 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.120 -2.723 -7.994 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.082 -7.389 -6.871 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.285 -4.602 -9.160 1.00 0.00 H new ATOM 0 HZ PHE A 3 4.752 -6.913 -8.586 1.00 0.00 H new ATOM 52 N ALA A 4 0.457 -2.799 -9.059 1.00 0.00 N ATOM 53 CA ALA A 4 0.595 -2.575 -10.488 1.00 0.00 C ATOM 54 C ALA A 4 -0.156 -3.672 -11.246 1.00 0.00 C ATOM 55 O ALA A 4 0.440 -4.664 -11.661 1.00 0.00 O ATOM 56 CB ALA A 4 2.079 -2.523 -10.857 1.00 0.00 C ATOM 0 H ALA A 4 -0.219 -3.519 -8.803 1.00 0.00 H new ATOM 0 HA ALA A 4 0.156 -1.618 -10.770 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.182 -2.355 -11.929 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.561 -1.709 -10.314 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.553 -3.468 -10.591 1.00 0.00 H new ATOM 62 N CYS A 5 -1.454 -3.455 -11.404 1.00 0.00 N ATOM 63 CA CYS A 5 -2.293 -4.413 -12.105 1.00 0.00 C ATOM 64 C CYS A 5 -3.730 -3.889 -12.097 1.00 0.00 C ATOM 65 O CYS A 5 -4.326 -3.684 -13.153 1.00 0.00 O ATOM 66 CB CYS A 5 -2.191 -5.810 -11.490 1.00 0.00 C ATOM 67 SG CYS A 5 -1.290 -6.929 -12.623 1.00 0.00 S ATOM 0 H CYS A 5 -1.945 -2.630 -11.059 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.951 -4.515 -13.135 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.675 -5.757 -10.531 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.188 -6.204 -11.294 1.00 0.00 H new ATOM 0 HG CYS A 5 -0.120 -7.201 -12.125 1.00 0.00 H new ATOM 73 N PRO A 6 -4.259 -3.681 -10.861 1.00 0.00 N ATOM 74 CA PRO A 6 -5.616 -3.185 -10.702 1.00 0.00 C ATOM 75 C PRO A 6 -5.694 -1.691 -11.025 1.00 0.00 C ATOM 76 O PRO A 6 -5.956 -1.312 -12.165 1.00 0.00 O ATOM 77 CB PRO A 6 -5.984 -3.501 -9.262 1.00 0.00 C ATOM 78 CG PRO A 6 -4.668 -3.739 -8.538 1.00 0.00 C ATOM 79 CD PRO A 6 -3.583 -3.912 -9.588 1.00 0.00 C ATOM 0 HA PRO A 6 -6.319 -3.654 -11.391 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.535 -2.676 -8.810 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.625 -4.381 -9.207 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.435 -2.899 -7.883 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.734 -4.626 -7.908 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.769 -3.203 -9.437 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.147 -4.910 -9.546 1.00 0.00 H new ATOM 87 N ALA A 7 -5.463 -0.884 -10.000 1.00 0.00 N ATOM 88 CA ALA A 7 -5.505 0.560 -10.160 1.00 0.00 C ATOM 89 C ALA A 7 -5.588 1.219 -8.782 1.00 0.00 C ATOM 90 O ALA A 7 -4.568 1.424 -8.125 1.00 0.00 O ATOM 91 CB ALA A 7 -6.682 0.940 -11.060 1.00 0.00 C ATOM 0 H ALA A 7 -5.246 -1.202 -9.056 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.596 0.919 -10.643 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.713 2.023 -11.180 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.560 0.470 -12.036 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.612 0.598 -10.606 1.00 0.00 H new ATOM 97 N CYS A 8 -6.812 1.533 -8.384 1.00 0.00 N ATOM 98 CA CYS A 8 -7.042 2.166 -7.096 1.00 0.00 C ATOM 99 C CYS A 8 -8.514 1.980 -6.726 1.00 0.00 C ATOM 100 O CYS A 8 -9.364 2.772 -7.131 1.00 0.00 O ATOM 101 CB CYS A 8 -6.638 3.641 -7.111 1.00 0.00 C ATOM 102 SG CYS A 8 -4.980 3.844 -6.362 1.00 0.00 S ATOM 0 H CYS A 8 -7.656 1.361 -8.931 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.416 1.694 -6.338 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.632 4.014 -8.135 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.370 4.233 -6.561 1.00 0.00 H new ATOM 0 HG CYS A 8 -4.216 2.857 -6.725 1.00 0.00 H new ATOM 108 N PRO A 9 -8.778 0.902 -5.940 1.00 0.00 N ATOM 109 CA PRO A 9 -10.133 0.603 -5.510 1.00 0.00 C ATOM 110 C PRO A 9 -10.583 1.561 -4.406 1.00 0.00 C ATOM 111 O PRO A 9 -9.984 2.618 -4.215 1.00 0.00 O ATOM 112 CB PRO A 9 -10.091 -0.848 -5.058 1.00 0.00 C ATOM 113 CG PRO A 9 -8.625 -1.165 -4.813 1.00 0.00 C ATOM 114 CD PRO A 9 -7.797 -0.057 -5.442 1.00 0.00 C ATOM 0 HA PRO A 9 -10.866 0.737 -6.306 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.679 -0.992 -4.151 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.511 -1.506 -5.818 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.423 -1.233 -3.744 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.365 -2.130 -5.248 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.130 0.402 -4.712 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.172 -0.439 -6.249 1.00 0.00 H new ATOM 122 N LYS A 10 -11.634 1.157 -3.708 1.00 0.00 N ATOM 123 CA LYS A 10 -12.171 1.967 -2.627 1.00 0.00 C ATOM 124 C LYS A 10 -12.027 1.208 -1.307 1.00 0.00 C ATOM 125 O LYS A 10 -13.017 0.943 -0.627 1.00 0.00 O ATOM 126 CB LYS A 10 -13.607 2.392 -2.938 1.00 0.00 C ATOM 127 CG LYS A 10 -13.926 3.750 -2.309 1.00 0.00 C ATOM 128 CD LYS A 10 -14.947 3.604 -1.179 1.00 0.00 C ATOM 129 CE LYS A 10 -14.705 4.644 -0.084 1.00 0.00 C ATOM 130 NZ LYS A 10 -15.430 5.898 -0.391 1.00 0.00 N ATOM 0 H LYS A 10 -12.128 0.280 -3.870 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.604 2.892 -2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.749 2.445 -4.017 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -14.302 1.641 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.012 4.199 -1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.315 4.425 -3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.955 3.718 -1.578 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.884 2.602 -0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -15.036 4.252 0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.638 4.846 0.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -15.255 6.593 0.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.095 6.279 -1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.450 5.703 -0.452 1.00 0.00 H new ATOM 144 N ARG A 11 -10.785 0.879 -0.982 1.00 0.00 N ATOM 145 CA ARG A 11 -10.498 0.156 0.245 1.00 0.00 C ATOM 146 C ARG A 11 -8.989 -0.039 0.406 1.00 0.00 C ATOM 147 O ARG A 11 -8.464 0.041 1.516 1.00 0.00 O ATOM 148 CB ARG A 11 -11.186 -1.211 0.252 1.00 0.00 C ATOM 149 CG ARG A 11 -11.300 -1.760 1.676 1.00 0.00 C ATOM 150 CD ARG A 11 -10.195 -2.778 1.961 1.00 0.00 C ATOM 151 NE ARG A 11 -10.253 -3.879 0.973 1.00 0.00 N ATOM 152 CZ ARG A 11 -11.112 -4.905 1.042 1.00 0.00 C ATOM 153 NH1 ARG A 11 -11.989 -4.978 2.052 1.00 0.00 N ATOM 154 NH2 ARG A 11 -11.094 -5.859 0.100 1.00 0.00 N ATOM 0 H ARG A 11 -9.966 1.100 -1.548 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.882 0.748 1.076 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -12.179 -1.125 -0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -10.622 -1.909 -0.367 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -11.238 -0.940 2.392 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.275 -2.228 1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -9.221 -2.291 1.918 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.308 -3.177 2.969 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.598 -3.855 0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.003 -4.252 2.769 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.643 -5.759 2.104 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.426 -5.804 -0.669 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.748 -6.640 0.153 1.00 0.00 H new ATOM 168 N PHE A 12 -8.334 -0.292 -0.717 1.00 0.00 N ATOM 169 CA PHE A 12 -6.896 -0.499 -0.715 1.00 0.00 C ATOM 170 C PHE A 12 -6.155 0.805 -0.415 1.00 0.00 C ATOM 171 O PHE A 12 -5.204 0.818 0.365 1.00 0.00 O ATOM 172 CB PHE A 12 -6.511 -0.981 -2.115 1.00 0.00 C ATOM 173 CG PHE A 12 -5.003 -1.122 -2.332 1.00 0.00 C ATOM 174 CD1 PHE A 12 -4.342 -2.202 -1.834 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.323 -0.167 -3.022 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.943 -2.333 -2.035 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.923 -0.299 -3.223 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.263 -1.378 -2.726 1.00 0.00 C ATOM 0 H PHE A 12 -8.773 -0.358 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.626 -1.224 0.053 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.986 -1.945 -2.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.910 -0.283 -2.851 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.882 -2.960 -1.286 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.847 0.691 -3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.418 -3.190 -1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.383 0.459 -3.771 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.199 -1.478 -2.879 1.00 0.00 H new ATOM 188 N MET A 13 -6.617 1.871 -1.052 1.00 0.00 N ATOM 189 CA MET A 13 -6.010 3.178 -0.863 1.00 0.00 C ATOM 190 C MET A 13 -5.826 3.487 0.623 1.00 0.00 C ATOM 191 O MET A 13 -4.923 4.235 0.998 1.00 0.00 O ATOM 192 CB MET A 13 -6.896 4.249 -1.503 1.00 0.00 C ATOM 193 CG MET A 13 -8.377 3.907 -1.336 1.00 0.00 C ATOM 194 SD MET A 13 -9.338 5.405 -1.196 1.00 0.00 S ATOM 195 CE MET A 13 -10.794 4.766 -0.385 1.00 0.00 C ATOM 0 H MET A 13 -7.405 1.856 -1.700 1.00 0.00 H new ATOM 0 HA MET A 13 -5.029 3.175 -1.337 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.689 5.217 -1.047 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.657 4.338 -2.563 1.00 0.00 H new ATOM 0 HG2 MET A 13 -8.722 3.322 -2.189 1.00 0.00 H new ATOM 0 HG3 MET A 13 -8.518 3.290 -0.448 1.00 0.00 H new ATOM 0 HE1 MET A 13 -11.682 5.235 -0.809 1.00 0.00 H new ATOM 0 HE2 MET A 13 -10.848 3.687 -0.532 1.00 0.00 H new ATOM 0 HE3 MET A 13 -10.742 4.985 0.682 1.00 0.00 H new ATOM 205 N ARG A 14 -6.695 2.897 1.430 1.00 0.00 N ATOM 206 CA ARG A 14 -6.640 3.101 2.868 1.00 0.00 C ATOM 207 C ARG A 14 -5.718 2.066 3.515 1.00 0.00 C ATOM 208 O ARG A 14 -4.844 2.417 4.308 1.00 0.00 O ATOM 209 CB ARG A 14 -8.032 2.995 3.493 1.00 0.00 C ATOM 210 CG ARG A 14 -9.061 3.779 2.676 1.00 0.00 C ATOM 211 CD ARG A 14 -10.269 2.905 2.333 1.00 0.00 C ATOM 212 NE ARG A 14 -11.521 3.611 2.688 1.00 0.00 N ATOM 213 CZ ARG A 14 -12.684 2.995 2.941 1.00 0.00 C ATOM 214 NH1 ARG A 14 -12.763 1.659 2.879 1.00 0.00 N ATOM 215 NH2 ARG A 14 -13.769 3.716 3.255 1.00 0.00 N ATOM 0 H ARG A 14 -7.442 2.277 1.116 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.250 4.103 3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.330 1.948 3.551 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.006 3.376 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.388 4.653 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.600 4.145 1.759 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.265 2.666 1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -10.209 1.960 2.872 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.497 4.629 2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.938 1.110 2.639 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.649 1.191 3.072 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.709 4.733 3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -14.654 3.248 3.448 1.00 0.00 H new ATOM 229 N SER A 15 -5.943 0.811 3.154 1.00 0.00 N ATOM 230 CA SER A 15 -5.143 -0.277 3.690 1.00 0.00 C ATOM 231 C SER A 15 -3.677 -0.094 3.293 1.00 0.00 C ATOM 232 O SER A 15 -2.795 -0.757 3.837 1.00 0.00 O ATOM 233 CB SER A 15 -5.659 -1.632 3.202 1.00 0.00 C ATOM 234 OG SER A 15 -6.344 -2.344 4.229 1.00 0.00 O ATOM 0 H SER A 15 -6.668 0.524 2.497 1.00 0.00 H new ATOM 0 HA SER A 15 -5.224 -0.257 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.330 -1.481 2.356 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.822 -2.230 2.842 1.00 0.00 H new ATOM 0 HG SER A 15 -6.659 -3.203 3.877 1.00 0.00 H new ATOM 240 N ASP A 16 -3.461 0.810 2.347 1.00 0.00 N ATOM 241 CA ASP A 16 -2.117 1.089 1.871 1.00 0.00 C ATOM 242 C ASP A 16 -1.651 2.433 2.433 1.00 0.00 C ATOM 243 O ASP A 16 -0.453 2.711 2.473 1.00 0.00 O ATOM 244 CB ASP A 16 -2.081 1.177 0.344 1.00 0.00 C ATOM 245 CG ASP A 16 -1.478 -0.041 -0.359 1.00 0.00 C ATOM 246 OD1 ASP A 16 -1.735 -1.163 0.128 1.00 0.00 O ATOM 247 OD2 ASP A 16 -0.773 0.179 -1.368 1.00 0.00 O ATOM 0 H ASP A 16 -4.195 1.358 1.898 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.467 0.279 2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.098 1.322 -0.021 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.511 2.061 0.059 1.00 0.00 H new ATOM 252 N ALA A 17 -2.621 3.231 2.854 1.00 0.00 N ATOM 253 CA ALA A 17 -2.324 4.540 3.412 1.00 0.00 C ATOM 254 C ALA A 17 -2.022 4.396 4.905 1.00 0.00 C ATOM 255 O ALA A 17 -2.367 5.270 5.699 1.00 0.00 O ATOM 256 CB ALA A 17 -3.495 5.487 3.142 1.00 0.00 C ATOM 0 H ALA A 17 -3.613 2.997 2.820 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.442 4.969 2.937 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.273 6.469 3.560 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.650 5.577 2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.398 5.091 3.606 1.00 0.00 H new ATOM 262 N LEU A 18 -1.382 3.286 5.243 1.00 0.00 N ATOM 263 CA LEU A 18 -1.030 3.017 6.626 1.00 0.00 C ATOM 264 C LEU A 18 -0.184 1.743 6.694 1.00 0.00 C ATOM 265 O LEU A 18 -0.277 0.983 7.657 1.00 0.00 O ATOM 266 CB LEU A 18 -2.286 2.968 7.499 1.00 0.00 C ATOM 267 CG LEU A 18 -3.070 1.655 7.473 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.963 0.979 6.104 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.625 0.728 8.606 1.00 0.00 C ATOM 0 H LEU A 18 -1.098 2.563 4.582 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.421 3.827 7.028 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.997 3.175 8.529 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.952 3.772 7.188 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.123 1.883 7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.529 0.048 6.113 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.366 1.642 5.338 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.917 0.765 5.884 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.198 -0.198 8.565 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.564 0.503 8.497 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.795 1.218 9.565 1.00 0.00 H new ATOM 281 N SER A 19 0.621 1.550 5.660 1.00 0.00 N ATOM 282 CA SER A 19 1.482 0.382 5.590 1.00 0.00 C ATOM 283 C SER A 19 2.842 0.769 5.003 1.00 0.00 C ATOM 284 O SER A 19 3.881 0.340 5.502 1.00 0.00 O ATOM 285 CB SER A 19 0.840 -0.727 4.755 1.00 0.00 C ATOM 286 OG SER A 19 0.390 -1.811 5.563 1.00 0.00 O ATOM 0 H SER A 19 0.695 2.183 4.864 1.00 0.00 H new ATOM 0 HA SER A 19 1.624 0.001 6.601 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.001 -0.318 4.195 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.561 -1.094 4.024 1.00 0.00 H new ATOM 0 HG SER A 19 -0.015 -2.498 4.993 1.00 0.00 H new ATOM 292 N LYS A 20 2.789 1.574 3.953 1.00 0.00 N ATOM 293 CA LYS A 20 4.003 2.023 3.293 1.00 0.00 C ATOM 294 C LYS A 20 4.516 3.288 3.984 1.00 0.00 C ATOM 295 O LYS A 20 4.921 4.242 3.321 1.00 0.00 O ATOM 296 CB LYS A 20 3.764 2.197 1.792 1.00 0.00 C ATOM 297 CG LYS A 20 2.370 2.765 1.520 1.00 0.00 C ATOM 298 CD LYS A 20 2.111 4.011 2.369 1.00 0.00 C ATOM 299 CE LYS A 20 2.988 5.179 1.911 1.00 0.00 C ATOM 300 NZ LYS A 20 2.247 6.042 0.964 1.00 0.00 N ATOM 0 H LYS A 20 1.925 1.927 3.543 1.00 0.00 H new ATOM 0 HA LYS A 20 4.786 1.270 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.519 2.863 1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.873 1.236 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.275 3.014 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.616 2.009 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.060 4.291 2.299 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.312 3.790 3.417 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.305 5.764 2.774 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.892 4.798 1.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.856 6.830 0.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.966 5.484 0.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.398 6.420 1.430 1.00 0.00 H new ATOM 314 N HIS A 21 4.482 3.256 5.308 1.00 0.00 N ATOM 315 CA HIS A 21 4.939 4.388 6.096 1.00 0.00 C ATOM 316 C HIS A 21 4.991 3.997 7.575 1.00 0.00 C ATOM 317 O HIS A 21 5.914 4.382 8.291 1.00 0.00 O ATOM 318 CB HIS A 21 4.065 5.617 5.839 1.00 0.00 C ATOM 319 CG HIS A 21 2.942 5.791 6.833 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.953 5.805 8.197 1.00 0.00 N flip ATOM 321 CD2 HIS A 21 1.625 5.977 6.451 1.00 0.00 C flip ATOM 322 CE1 HIS A 21 1.710 5.991 8.625 1.00 0.00 C flip ATOM 323 NE2 HIS A 21 0.885 6.097 7.544 1.00 0.00 N flip ATOM 0 H HIS A 21 4.145 2.464 5.855 1.00 0.00 H new ATOM 0 HA HIS A 21 5.949 4.662 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.694 6.507 5.857 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.642 5.546 4.837 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.262 6.018 5.435 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.403 6.049 9.659 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -0.124 6.243 7.572 1.00 0.00 H new ATOM 332 N ILE A 22 3.988 3.235 7.988 1.00 0.00 N ATOM 333 CA ILE A 22 3.908 2.788 9.368 1.00 0.00 C ATOM 334 C ILE A 22 4.519 1.390 9.482 1.00 0.00 C ATOM 335 O ILE A 22 5.222 1.093 10.447 1.00 0.00 O ATOM 336 CB ILE A 22 2.467 2.872 9.875 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.244 1.921 11.054 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.470 2.622 8.741 1.00 0.00 C ATOM 339 CD1 ILE A 22 1.925 0.507 10.565 1.00 0.00 C ATOM 0 H ILE A 22 3.225 2.916 7.391 1.00 0.00 H new ATOM 0 HA ILE A 22 4.489 3.445 10.016 1.00 0.00 H new ATOM 0 HB ILE A 22 2.292 3.884 10.240 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.134 1.900 11.682 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.426 2.289 11.673 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.454 2.688 9.129 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.610 3.371 7.962 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.636 1.629 8.323 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.771 -0.148 11.422 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.021 0.528 9.957 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.756 0.133 9.967 1.00 0.00 H new ATOM 351 N LYS A 23 4.230 0.568 8.483 1.00 0.00 N ATOM 352 CA LYS A 23 4.743 -0.791 8.460 1.00 0.00 C ATOM 353 C LYS A 23 6.260 -0.756 8.262 1.00 0.00 C ATOM 354 O LYS A 23 6.924 -1.788 8.344 1.00 0.00 O ATOM 355 CB LYS A 23 4.004 -1.624 7.411 1.00 0.00 C ATOM 356 CG LYS A 23 3.406 -2.886 8.035 1.00 0.00 C ATOM 357 CD LYS A 23 4.411 -3.567 8.966 1.00 0.00 C ATOM 358 CE LYS A 23 4.177 -5.078 9.014 1.00 0.00 C ATOM 359 NZ LYS A 23 5.254 -5.746 9.778 1.00 0.00 N ATOM 0 H LYS A 23 3.647 0.817 7.684 1.00 0.00 H new ATOM 0 HA LYS A 23 4.558 -1.285 9.414 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.212 -1.027 6.959 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.691 -1.900 6.611 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.505 -2.629 8.592 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.107 -3.578 7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.425 -3.363 8.623 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.323 -3.150 9.969 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.212 -5.288 9.475 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.140 -5.478 8.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.079 -6.771 9.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.170 -5.561 9.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.271 -5.376 10.750 1.00 0.00 H new ATOM 373 N THR A 24 6.763 0.442 8.004 1.00 0.00 N ATOM 374 CA THR A 24 8.189 0.626 7.793 1.00 0.00 C ATOM 375 C THR A 24 8.557 2.107 7.891 1.00 0.00 C ATOM 376 O THR A 24 8.220 2.771 8.871 1.00 0.00 O ATOM 377 CB THR A 24 8.552 -0.003 6.446 1.00 0.00 C ATOM 378 OG1 THR A 24 9.907 0.384 6.236 1.00 0.00 O ATOM 379 CG2 THR A 24 7.797 0.636 5.279 1.00 0.00 C ATOM 0 H THR A 24 6.208 1.295 7.936 1.00 0.00 H new ATOM 0 HA THR A 24 8.771 0.128 8.569 1.00 0.00 H new ATOM 0 HB THR A 24 8.338 -1.071 6.475 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.107 0.367 5.277 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.091 0.153 4.347 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.724 0.513 5.429 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.037 1.698 5.229 1.00 0.00 H new ATOM 387 N ALA A 25 9.242 2.583 6.862 1.00 0.00 N ATOM 388 CA ALA A 25 9.659 3.975 6.819 1.00 0.00 C ATOM 389 C ALA A 25 10.690 4.160 5.704 1.00 0.00 C ATOM 390 O ALA A 25 11.805 4.616 5.954 1.00 0.00 O ATOM 391 CB ALA A 25 10.202 4.387 8.189 1.00 0.00 C ATOM 0 H ALA A 25 9.519 2.030 6.051 1.00 0.00 H new ATOM 0 HA ALA A 25 8.812 4.623 6.595 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.515 5.431 8.158 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.423 4.264 8.941 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.056 3.760 8.446 1.00 0.00 H new ATOM 397 N PHE A 26 10.280 3.797 4.497 1.00 0.00 N ATOM 398 CA PHE A 26 11.154 3.918 3.343 1.00 0.00 C ATOM 399 C PHE A 26 10.453 3.434 2.072 1.00 0.00 C ATOM 400 O PHE A 26 9.226 3.380 2.017 1.00 0.00 O ATOM 401 CB PHE A 26 12.372 3.031 3.609 1.00 0.00 C ATOM 402 CG PHE A 26 12.060 1.533 3.618 1.00 0.00 C ATOM 403 CD1 PHE A 26 10.769 1.107 3.591 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.075 0.628 3.652 1.00 0.00 C ATOM 405 CE1 PHE A 26 10.480 -0.284 3.599 1.00 0.00 C ATOM 406 CE2 PHE A 26 12.786 -0.763 3.660 1.00 0.00 C ATOM 407 CZ PHE A 26 11.494 -1.189 3.633 1.00 0.00 C ATOM 0 H PHE A 26 9.355 3.419 4.294 1.00 0.00 H new ATOM 0 HA PHE A 26 11.435 4.961 3.196 1.00 0.00 H new ATOM 0 HB2 PHE A 26 13.127 3.230 2.848 1.00 0.00 H new ATOM 0 HB3 PHE A 26 12.807 3.307 4.570 1.00 0.00 H new ATOM 0 HD1 PHE A 26 9.963 1.826 3.563 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.100 0.967 3.673 1.00 0.00 H new ATOM 0 HE1 PHE A 26 9.455 -0.623 3.578 1.00 0.00 H new ATOM 0 HE2 PHE A 26 13.591 -1.482 3.687 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.274 -2.246 3.639 1.00 0.00 H new ATOM 417 N ILE A 27 11.264 3.094 1.080 1.00 0.00 N ATOM 418 CA ILE A 27 10.737 2.617 -0.187 1.00 0.00 C ATOM 419 C ILE A 27 11.498 1.358 -0.608 1.00 0.00 C ATOM 420 O ILE A 27 12.502 1.441 -1.314 1.00 0.00 O ATOM 421 CB ILE A 27 10.766 3.732 -1.234 1.00 0.00 C ATOM 422 CG1 ILE A 27 12.195 3.999 -1.711 1.00 0.00 C ATOM 423 CG2 ILE A 27 10.093 4.999 -0.704 1.00 0.00 C ATOM 424 CD1 ILE A 27 12.432 3.396 -3.098 1.00 0.00 C ATOM 0 H ILE A 27 12.282 3.140 1.129 1.00 0.00 H new ATOM 0 HA ILE A 27 9.689 2.337 -0.083 1.00 0.00 H new ATOM 0 HB ILE A 27 10.194 3.402 -2.101 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.377 5.073 -1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.905 3.575 -1.000 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.127 5.776 -1.468 1.00 0.00 H new ATOM 0 HG22 ILE A 27 9.055 4.782 -0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.617 5.343 0.188 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.455 3.600 -3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 27 12.273 2.318 -3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.737 3.840 -3.811 1.00 0.00 H new ATOM 436 N VAL A 28 10.990 0.220 -0.158 1.00 0.00 N ATOM 437 CA VAL A 28 11.608 -1.055 -0.480 1.00 0.00 C ATOM 438 C VAL A 28 10.607 -2.183 -0.222 1.00 0.00 C ATOM 439 O VAL A 28 10.394 -3.037 -1.081 1.00 0.00 O ATOM 440 CB VAL A 28 12.909 -1.219 0.309 1.00 0.00 C ATOM 441 CG1 VAL A 28 13.303 -2.694 0.417 1.00 0.00 C ATOM 442 CG2 VAL A 28 14.037 -0.395 -0.316 1.00 0.00 C ATOM 0 H VAL A 28 10.157 0.154 0.427 1.00 0.00 H new ATOM 0 HA VAL A 28 11.875 -1.094 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 28 12.738 -0.843 1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.231 -2.782 0.982 1.00 0.00 H new ATOM 0 HG12 VAL A 28 12.513 -3.245 0.927 1.00 0.00 H new ATOM 0 HG13 VAL A 28 13.446 -3.106 -0.582 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.950 -0.529 0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.206 -0.727 -1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 28 13.760 0.659 -0.317 1.00 0.00 H new ATOM 452 N VAL A 29 10.019 -2.149 0.965 1.00 0.00 N ATOM 453 CA VAL A 29 9.046 -3.157 1.347 1.00 0.00 C ATOM 454 C VAL A 29 7.783 -2.469 1.870 1.00 0.00 C ATOM 455 O VAL A 29 6.865 -3.131 2.351 1.00 0.00 O ATOM 456 CB VAL A 29 9.663 -4.124 2.360 1.00 0.00 C ATOM 457 CG1 VAL A 29 8.751 -5.331 2.592 1.00 0.00 C ATOM 458 CG2 VAL A 29 11.058 -4.567 1.916 1.00 0.00 C ATOM 0 H VAL A 29 10.198 -1.439 1.675 1.00 0.00 H new ATOM 0 HA VAL A 29 8.757 -3.754 0.482 1.00 0.00 H new ATOM 0 HB VAL A 29 9.766 -3.596 3.308 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.213 -6.002 3.316 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.788 -4.992 2.975 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.601 -5.860 1.651 1.00 0.00 H new ATOM 0 HG21 VAL A 29 11.474 -5.254 2.654 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.990 -5.069 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.706 -3.695 1.827 1.00 0.00 H new ATOM 468 N ALA A 30 7.778 -1.149 1.759 1.00 0.00 N ATOM 469 CA ALA A 30 6.644 -0.363 2.214 1.00 0.00 C ATOM 470 C ALA A 30 5.484 -0.533 1.230 1.00 0.00 C ATOM 471 O ALA A 30 4.384 -0.919 1.623 1.00 0.00 O ATOM 472 CB ALA A 30 7.065 1.099 2.372 1.00 0.00 C ATOM 0 H ALA A 30 8.542 -0.603 1.360 1.00 0.00 H new ATOM 0 HA ALA A 30 6.303 -0.710 3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.214 1.688 2.713 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.871 1.169 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 30 7.411 1.484 1.413 1.00 0.00 H new ATOM 478 N LEU A 31 5.770 -0.236 -0.029 1.00 0.00 N ATOM 479 CA LEU A 31 4.764 -0.351 -1.071 1.00 0.00 C ATOM 480 C LEU A 31 4.123 -1.738 -1.005 1.00 0.00 C ATOM 481 O LEU A 31 2.903 -1.867 -1.097 1.00 0.00 O ATOM 482 CB LEU A 31 5.368 -0.017 -2.437 1.00 0.00 C ATOM 483 CG LEU A 31 6.807 -0.482 -2.666 1.00 0.00 C ATOM 484 CD1 LEU A 31 6.944 -1.201 -4.010 1.00 0.00 C ATOM 485 CD2 LEU A 31 7.788 0.685 -2.538 1.00 0.00 C ATOM 0 H LEU A 31 6.683 0.084 -0.351 1.00 0.00 H new ATOM 0 HA LEU A 31 3.967 0.376 -0.913 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.737 -0.459 -3.209 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.330 1.064 -2.574 1.00 0.00 H new ATOM 0 HG LEU A 31 7.060 -1.202 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.977 -1.521 -4.148 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.289 -2.072 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.664 -0.523 -4.816 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.804 0.327 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.545 1.447 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.715 1.114 -1.539 1.00 0.00 H new ATOM 497 N GLY A 32 4.974 -2.741 -0.846 1.00 0.00 N ATOM 498 CA GLY A 32 4.505 -4.114 -0.767 1.00 0.00 C ATOM 499 C GLY A 32 5.675 -5.082 -0.573 1.00 0.00 C ATOM 500 O GLY A 32 6.833 -4.701 -0.733 1.00 0.00 O ATOM 0 H GLY A 32 5.985 -2.630 -0.770 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.803 -4.215 0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 32 3.963 -4.370 -1.677 1.00 0.00 H new TER 504 GLY A 32