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 Set 1.1: A 1 TYR N :NH3+ -170:sc= 0.155! (180deg=-0.217!) USER MOD Set 1.2: A 1 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 5 CYS SG : rot 58:sc= -1.38! USER MOD Single : A 8 CYS SG : rot 22:sc= 0.526 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -130:sc= -0.315 (180deg=-1.33) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 29:sc= 0.0934 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HD1:sc= -7.78! C(o=-7.8!,f=-9.5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -150:sc= 1.86! USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -9.549 -10.118 -15.562 1.00 0.00 N ATOM 2 CA TYR A 1 -8.395 -10.825 -15.033 1.00 0.00 C ATOM 3 C TYR A 1 -8.152 -10.459 -13.567 1.00 0.00 C ATOM 4 O TYR A 1 -8.978 -9.793 -12.945 1.00 0.00 O ATOM 5 CB TYR A 1 -7.199 -10.364 -15.867 1.00 0.00 C ATOM 6 CG TYR A 1 -7.165 -8.856 -16.125 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.120 -8.272 -16.931 1.00 0.00 C ATOM 8 CD2 TYR A 1 -6.178 -8.080 -15.550 1.00 0.00 C ATOM 9 CE1 TYR A 1 -8.088 -6.852 -17.174 1.00 0.00 C ATOM 10 CE2 TYR A 1 -6.146 -6.661 -15.793 1.00 0.00 C ATOM 11 CZ TYR A 1 -7.102 -6.117 -16.592 1.00 0.00 C ATOM 12 OH TYR A 1 -7.072 -4.777 -16.821 1.00 0.00 O ATOM 0 H1 TYR A 1 -9.795 -10.505 -16.495 1.00 0.00 H new ATOM 0 H2 TYR A 1 -10.355 -10.235 -14.915 1.00 0.00 H new ATOM 0 H3 TYR A 1 -9.324 -9.107 -15.655 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.549 -11.903 -15.084 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.280 -10.656 -15.358 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -7.213 -10.886 -16.824 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.892 -8.879 -17.380 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -5.431 -8.537 -14.918 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -8.829 -6.382 -17.803 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -5.379 -6.042 -15.350 1.00 0.00 H new ATOM 0 HH TYR A 1 -6.315 -4.380 -16.342 1.00 0.00 H new ATOM 22 N ALA A 2 -7.014 -10.909 -13.059 1.00 0.00 N ATOM 23 CA ALA A 2 -6.651 -10.637 -11.679 1.00 0.00 C ATOM 24 C ALA A 2 -5.131 -10.501 -11.573 1.00 0.00 C ATOM 25 O ALA A 2 -4.482 -11.278 -10.874 1.00 0.00 O ATOM 26 CB ALA A 2 -7.202 -11.744 -10.778 1.00 0.00 C ATOM 0 H ALA A 2 -6.331 -11.460 -13.579 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.090 -9.697 -11.345 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -6.930 -11.540 -9.743 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.288 -11.779 -10.867 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -6.782 -12.703 -11.081 1.00 0.00 H new ATOM 32 N PHE A 3 -4.607 -9.508 -12.276 1.00 0.00 N ATOM 33 CA PHE A 3 -3.175 -9.261 -12.270 1.00 0.00 C ATOM 34 C PHE A 3 -2.853 -7.887 -12.861 1.00 0.00 C ATOM 35 O PHE A 3 -1.788 -7.691 -13.443 1.00 0.00 O ATOM 36 CB PHE A 3 -2.531 -10.341 -13.141 1.00 0.00 C ATOM 37 CG PHE A 3 -2.843 -10.205 -14.633 1.00 0.00 C ATOM 38 CD1 PHE A 3 -3.957 -10.789 -15.150 1.00 0.00 C ATOM 39 CD2 PHE A 3 -2.006 -9.501 -15.441 1.00 0.00 C ATOM 40 CE1 PHE A 3 -4.247 -10.663 -16.534 1.00 0.00 C ATOM 41 CE2 PHE A 3 -2.296 -9.375 -16.826 1.00 0.00 C ATOM 42 CZ PHE A 3 -3.411 -9.959 -17.343 1.00 0.00 C ATOM 0 H PHE A 3 -5.148 -8.865 -12.854 1.00 0.00 H new ATOM 0 HA PHE A 3 -2.798 -9.284 -11.248 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -1.450 -10.309 -13.002 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -2.868 -11.319 -12.797 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.621 -11.349 -14.508 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.121 -9.038 -15.030 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.132 -11.126 -16.944 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -1.632 -8.816 -17.468 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.632 -9.863 -18.396 1.00 0.00 H new ATOM 52 N ALA A 4 -3.794 -6.970 -12.690 1.00 0.00 N ATOM 53 CA ALA A 4 -3.625 -5.619 -13.199 1.00 0.00 C ATOM 54 C ALA A 4 -4.952 -4.867 -13.089 1.00 0.00 C ATOM 55 O ALA A 4 -4.967 -3.648 -12.922 1.00 0.00 O ATOM 56 CB ALA A 4 -3.105 -5.677 -14.637 1.00 0.00 C ATOM 0 H ALA A 4 -4.676 -7.136 -12.206 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.889 -5.075 -12.607 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.978 -4.664 -15.019 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.146 -6.195 -14.657 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.820 -6.213 -15.261 1.00 0.00 H new ATOM 62 N CYS A 5 -6.035 -5.624 -13.186 1.00 0.00 N ATOM 63 CA CYS A 5 -7.364 -5.043 -13.100 1.00 0.00 C ATOM 64 C CYS A 5 -7.412 -4.133 -11.871 1.00 0.00 C ATOM 65 O CYS A 5 -7.681 -2.938 -11.989 1.00 0.00 O ATOM 66 CB CYS A 5 -8.450 -6.121 -13.054 1.00 0.00 C ATOM 67 SG CYS A 5 -9.388 -6.131 -14.625 1.00 0.00 S ATOM 0 H CYS A 5 -6.019 -6.635 -13.323 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.565 -4.454 -13.995 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -7.997 -7.098 -12.885 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.125 -5.934 -12.219 1.00 0.00 H new ATOM 0 HG CYS A 5 -8.573 -6.343 -15.616 1.00 0.00 H new ATOM 73 N PRO A 6 -7.139 -4.747 -10.689 1.00 0.00 N ATOM 74 CA PRO A 6 -7.148 -4.005 -9.440 1.00 0.00 C ATOM 75 C PRO A 6 -5.899 -3.130 -9.313 1.00 0.00 C ATOM 76 O PRO A 6 -5.901 -1.975 -9.734 1.00 0.00 O ATOM 77 CB PRO A 6 -7.244 -5.064 -8.354 1.00 0.00 C ATOM 78 CG PRO A 6 -6.819 -6.370 -9.005 1.00 0.00 C ATOM 79 CD PRO A 6 -6.816 -6.160 -10.511 1.00 0.00 C ATOM 0 HA PRO A 6 -7.982 -3.307 -9.372 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.597 -4.819 -7.512 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.260 -5.134 -7.966 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.828 -6.665 -8.659 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.504 -7.173 -8.733 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -5.845 -6.402 -10.943 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.550 -6.799 -11.001 1.00 0.00 H new ATOM 87 N ALA A 7 -4.862 -3.716 -8.731 1.00 0.00 N ATOM 88 CA ALA A 7 -3.610 -3.004 -8.543 1.00 0.00 C ATOM 89 C ALA A 7 -3.690 -2.168 -7.264 1.00 0.00 C ATOM 90 O ALA A 7 -3.016 -2.466 -6.280 1.00 0.00 O ATOM 91 CB ALA A 7 -3.316 -2.152 -9.780 1.00 0.00 C ATOM 0 H ALA A 7 -4.864 -4.675 -8.384 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.784 -3.705 -8.427 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.376 -1.618 -9.639 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.239 -2.796 -10.656 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.123 -1.434 -9.928 1.00 0.00 H new ATOM 97 N CYS A 8 -4.520 -1.137 -7.321 1.00 0.00 N ATOM 98 CA CYS A 8 -4.697 -0.255 -6.180 1.00 0.00 C ATOM 99 C CYS A 8 -6.156 0.203 -6.148 1.00 0.00 C ATOM 100 O CYS A 8 -6.498 1.238 -6.718 1.00 0.00 O ATOM 101 CB CYS A 8 -3.728 0.928 -6.223 1.00 0.00 C ATOM 102 SG CYS A 8 -2.089 0.419 -5.588 1.00 0.00 S ATOM 0 H CYS A 8 -5.077 -0.893 -8.140 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.467 -0.795 -5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.633 1.294 -7.245 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.119 1.751 -5.625 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.973 -0.873 -5.672 1.00 0.00 H new ATOM 108 N PRO A 9 -6.999 -0.611 -5.458 1.00 0.00 N ATOM 109 CA PRO A 9 -8.414 -0.299 -5.345 1.00 0.00 C ATOM 110 C PRO A 9 -8.647 0.841 -4.352 1.00 0.00 C ATOM 111 O PRO A 9 -7.716 1.565 -4.003 1.00 0.00 O ATOM 112 CB PRO A 9 -9.071 -1.602 -4.918 1.00 0.00 C ATOM 113 CG PRO A 9 -7.954 -2.468 -4.359 1.00 0.00 C ATOM 114 CD PRO A 9 -6.630 -1.844 -4.770 1.00 0.00 C ATOM 0 HA PRO A 9 -8.842 0.060 -6.281 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.840 -1.424 -4.167 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.558 -2.089 -5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.026 -2.530 -3.273 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.032 -3.485 -4.742 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -6.002 -1.641 -3.903 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.065 -2.508 -5.424 1.00 0.00 H new ATOM 122 N LYS A 10 -9.895 0.966 -3.926 1.00 0.00 N ATOM 123 CA LYS A 10 -10.262 2.006 -2.980 1.00 0.00 C ATOM 124 C LYS A 10 -10.374 1.400 -1.579 1.00 0.00 C ATOM 125 O LYS A 10 -10.739 2.089 -0.628 1.00 0.00 O ATOM 126 CB LYS A 10 -11.531 2.727 -3.441 1.00 0.00 C ATOM 127 CG LYS A 10 -11.806 3.959 -2.577 1.00 0.00 C ATOM 128 CD LYS A 10 -12.148 5.172 -3.445 1.00 0.00 C ATOM 129 CE LYS A 10 -12.699 6.317 -2.594 1.00 0.00 C ATOM 130 NZ LYS A 10 -12.923 7.521 -3.426 1.00 0.00 N ATOM 0 H LYS A 10 -10.665 0.364 -4.218 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.487 2.771 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.425 3.026 -4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.380 2.045 -3.389 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.630 3.752 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.932 4.180 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.257 5.506 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.882 4.889 -4.199 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.635 6.012 -2.126 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.001 6.548 -1.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.297 8.289 -2.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.023 7.821 -3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.606 7.301 -4.178 1.00 0.00 H new ATOM 144 N ARG A 11 -10.054 0.117 -1.498 1.00 0.00 N ATOM 145 CA ARG A 11 -10.114 -0.590 -0.230 1.00 0.00 C ATOM 146 C ARG A 11 -8.703 -0.841 0.306 1.00 0.00 C ATOM 147 O ARG A 11 -8.473 -0.782 1.512 1.00 0.00 O ATOM 148 CB ARG A 11 -10.841 -1.928 -0.379 1.00 0.00 C ATOM 149 CG ARG A 11 -12.111 -1.772 -1.217 1.00 0.00 C ATOM 150 CD ARG A 11 -12.469 -3.083 -1.920 1.00 0.00 C ATOM 151 NE ARG A 11 -11.284 -3.621 -2.623 1.00 0.00 N ATOM 152 CZ ARG A 11 -11.209 -4.858 -3.132 1.00 0.00 C ATOM 153 NH1 ARG A 11 -12.252 -5.693 -3.019 1.00 0.00 N ATOM 154 NH2 ARG A 11 -10.093 -5.261 -3.755 1.00 0.00 N ATOM 0 H ARG A 11 -9.752 -0.451 -2.290 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.667 0.035 0.472 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.179 -2.655 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.097 -2.319 0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -12.937 -1.461 -0.577 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.968 -0.985 -1.958 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -12.830 -3.809 -1.191 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -13.278 -2.915 -2.631 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.473 -3.012 -2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -13.102 -5.386 -2.546 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.196 -6.635 -3.406 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.300 -4.626 -3.842 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.037 -6.203 -4.142 1.00 0.00 H new ATOM 168 N PHE A 12 -7.794 -1.116 -0.619 1.00 0.00 N ATOM 169 CA PHE A 12 -6.411 -1.376 -0.255 1.00 0.00 C ATOM 170 C PHE A 12 -5.728 -0.103 0.247 1.00 0.00 C ATOM 171 O PHE A 12 -4.995 -0.136 1.235 1.00 0.00 O ATOM 172 CB PHE A 12 -5.699 -1.858 -1.520 1.00 0.00 C ATOM 173 CG PHE A 12 -4.457 -2.709 -1.250 1.00 0.00 C ATOM 174 CD1 PHE A 12 -3.358 -2.146 -0.679 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.451 -4.028 -1.579 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.205 -2.935 -0.427 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.298 -4.818 -1.328 1.00 0.00 C ATOM 178 CZ PHE A 12 -2.199 -4.255 -0.757 1.00 0.00 C ATOM 0 H PHE A 12 -7.988 -1.164 -1.619 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.369 -2.117 0.543 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.400 -2.438 -2.121 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -5.411 -0.991 -2.115 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.363 -1.098 -0.417 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.324 -4.475 -2.032 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.333 -2.488 0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.294 -5.866 -1.590 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.322 -4.856 -0.566 1.00 0.00 H new ATOM 188 N MET A 13 -5.992 0.989 -0.455 1.00 0.00 N ATOM 189 CA MET A 13 -5.411 2.271 -0.093 1.00 0.00 C ATOM 190 C MET A 13 -5.582 2.547 1.402 1.00 0.00 C ATOM 191 O MET A 13 -4.834 3.333 1.982 1.00 0.00 O ATOM 192 CB MET A 13 -6.085 3.383 -0.899 1.00 0.00 C ATOM 193 CG MET A 13 -7.573 3.088 -1.102 1.00 0.00 C ATOM 194 SD MET A 13 -8.495 4.615 -1.164 1.00 0.00 S ATOM 195 CE MET A 13 -8.166 5.108 -2.848 1.00 0.00 C ATOM 0 H MET A 13 -6.601 1.013 -1.273 1.00 0.00 H new ATOM 0 HA MET A 13 -4.345 2.243 -0.318 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.967 4.335 -0.382 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.595 3.483 -1.867 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.718 2.528 -2.026 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.943 2.463 -0.289 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.829 6.145 -2.864 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.391 4.468 -3.270 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.077 5.013 -3.440 1.00 0.00 H new ATOM 205 N ARG A 14 -6.572 1.886 1.984 1.00 0.00 N ATOM 206 CA ARG A 14 -6.852 2.051 3.400 1.00 0.00 C ATOM 207 C ARG A 14 -5.760 1.383 4.238 1.00 0.00 C ATOM 208 O ARG A 14 -5.218 1.993 5.159 1.00 0.00 O ATOM 209 CB ARG A 14 -8.208 1.447 3.768 1.00 0.00 C ATOM 210 CG ARG A 14 -9.312 1.977 2.850 1.00 0.00 C ATOM 211 CD ARG A 14 -9.072 3.446 2.497 1.00 0.00 C ATOM 212 NE ARG A 14 -10.261 4.003 1.814 1.00 0.00 N ATOM 213 CZ ARG A 14 -10.374 5.280 1.424 1.00 0.00 C ATOM 214 NH1 ARG A 14 -9.371 6.140 1.647 1.00 0.00 N ATOM 215 NH2 ARG A 14 -11.491 5.698 0.812 1.00 0.00 N ATOM 0 H ARG A 14 -7.190 1.235 1.500 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.874 3.120 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -8.158 0.361 3.693 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -8.447 1.685 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.349 1.381 1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.280 1.870 3.340 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.862 4.016 3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.197 3.536 1.853 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.043 3.375 1.629 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.521 5.823 2.114 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.457 7.112 1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -12.255 5.044 0.643 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.577 6.670 0.515 1.00 0.00 H new ATOM 229 N SER A 15 -5.468 0.139 3.888 1.00 0.00 N ATOM 230 CA SER A 15 -4.450 -0.619 4.596 1.00 0.00 C ATOM 231 C SER A 15 -3.067 -0.297 4.027 1.00 0.00 C ATOM 232 O SER A 15 -2.085 -0.958 4.360 1.00 0.00 O ATOM 233 CB SER A 15 -4.723 -2.122 4.510 1.00 0.00 C ATOM 234 OG SER A 15 -5.400 -2.609 5.665 1.00 0.00 O ATOM 0 H SER A 15 -5.919 -0.363 3.123 1.00 0.00 H new ATOM 0 HA SER A 15 -4.479 -0.332 5.647 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.322 -2.331 3.624 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.780 -2.655 4.391 1.00 0.00 H new ATOM 0 HG SER A 15 -5.557 -3.572 5.570 1.00 0.00 H new ATOM 240 N ASP A 16 -3.034 0.720 3.178 1.00 0.00 N ATOM 241 CA ASP A 16 -1.788 1.138 2.559 1.00 0.00 C ATOM 242 C ASP A 16 -1.391 2.513 3.099 1.00 0.00 C ATOM 243 O ASP A 16 -0.228 2.904 3.016 1.00 0.00 O ATOM 244 CB ASP A 16 -1.938 1.252 1.040 1.00 0.00 C ATOM 245 CG ASP A 16 -1.253 0.144 0.238 1.00 0.00 C ATOM 246 OD1 ASP A 16 -0.495 -0.626 0.866 1.00 0.00 O ATOM 247 OD2 ASP A 16 -1.503 0.092 -0.986 1.00 0.00 O ATOM 0 H ASP A 16 -3.851 1.267 2.904 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.029 0.391 2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.000 1.255 0.794 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.535 2.213 0.721 1.00 0.00 H new ATOM 252 N ALA A 17 -2.380 3.208 3.641 1.00 0.00 N ATOM 253 CA ALA A 17 -2.149 4.531 4.195 1.00 0.00 C ATOM 254 C ALA A 17 -1.711 4.399 5.655 1.00 0.00 C ATOM 255 O ALA A 17 -1.943 5.298 6.461 1.00 0.00 O ATOM 256 CB ALA A 17 -3.414 5.378 4.041 1.00 0.00 C ATOM 0 H ALA A 17 -3.343 2.880 3.708 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.349 5.038 3.655 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.240 6.370 4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.666 5.466 2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.238 4.901 4.572 1.00 0.00 H new ATOM 262 N LEU A 18 -1.084 3.269 5.951 1.00 0.00 N ATOM 263 CA LEU A 18 -0.612 3.007 7.300 1.00 0.00 C ATOM 264 C LEU A 18 0.170 1.692 7.315 1.00 0.00 C ATOM 265 O LEU A 18 0.125 0.951 8.296 1.00 0.00 O ATOM 266 CB LEU A 18 -1.776 3.043 8.292 1.00 0.00 C ATOM 267 CG LEU A 18 -2.518 1.721 8.502 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.487 0.868 7.233 1.00 0.00 C ATOM 269 CD2 LEU A 18 -1.966 0.968 9.713 1.00 0.00 C ATOM 0 H LEU A 18 -0.892 2.525 5.280 1.00 0.00 H new ATOM 0 HA LEU A 18 0.074 3.790 7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.396 3.381 9.256 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.494 3.790 7.953 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.563 1.946 8.713 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.021 -0.066 7.409 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.965 1.411 6.418 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.453 0.650 6.967 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.511 0.033 9.839 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.909 0.754 9.557 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.084 1.580 10.607 1.00 0.00 H new ATOM 281 N SER A 19 0.868 1.443 6.217 1.00 0.00 N ATOM 282 CA SER A 19 1.659 0.230 6.092 1.00 0.00 C ATOM 283 C SER A 19 2.855 0.478 5.172 1.00 0.00 C ATOM 284 O SER A 19 3.416 -0.462 4.610 1.00 0.00 O ATOM 285 CB SER A 19 0.811 -0.927 5.561 1.00 0.00 C ATOM 286 OG SER A 19 0.204 -1.672 6.613 1.00 0.00 O ATOM 0 H SER A 19 0.902 2.060 5.406 1.00 0.00 H new ATOM 0 HA SER A 19 2.022 -0.046 7.082 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.037 -0.536 4.901 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.436 -1.589 4.962 1.00 0.00 H new ATOM 0 HG SER A 19 0.045 -1.084 7.381 1.00 0.00 H new ATOM 292 N LYS A 20 3.211 1.748 5.045 1.00 0.00 N ATOM 293 CA LYS A 20 4.331 2.131 4.202 1.00 0.00 C ATOM 294 C LYS A 20 5.208 3.136 4.952 1.00 0.00 C ATOM 295 O LYS A 20 5.965 3.884 4.337 1.00 0.00 O ATOM 296 CB LYS A 20 3.832 2.640 2.848 1.00 0.00 C ATOM 297 CG LYS A 20 2.659 3.607 3.023 1.00 0.00 C ATOM 298 CD LYS A 20 3.152 5.002 3.410 1.00 0.00 C ATOM 299 CE LYS A 20 3.989 5.619 2.288 1.00 0.00 C ATOM 300 NZ LYS A 20 3.574 7.018 2.041 1.00 0.00 N ATOM 0 H LYS A 20 2.743 2.525 5.512 1.00 0.00 H new ATOM 0 HA LYS A 20 4.956 1.265 3.981 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.645 3.140 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.524 1.797 2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.088 3.663 2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.984 3.230 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.299 5.645 3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.747 4.941 4.321 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.045 5.589 2.555 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.874 5.033 1.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.152 7.422 1.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.571 7.039 1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.706 7.578 2.908 1.00 0.00 H new ATOM 314 N HIS A 21 5.075 3.120 6.270 1.00 0.00 N ATOM 315 CA HIS A 21 5.846 4.021 7.111 1.00 0.00 C ATOM 316 C HIS A 21 5.735 3.581 8.572 1.00 0.00 C ATOM 317 O HIS A 21 6.731 3.552 9.293 1.00 0.00 O ATOM 318 CB HIS A 21 5.412 5.472 6.894 1.00 0.00 C ATOM 319 CG HIS A 21 4.085 5.817 7.527 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.871 5.515 6.935 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.795 6.439 8.705 1.00 0.00 C ATOM 322 CE1 HIS A 21 1.900 5.942 7.730 1.00 0.00 C ATOM 323 NE2 HIS A 21 2.475 6.515 8.826 1.00 0.00 N ATOM 0 H HIS A 21 4.445 2.498 6.777 1.00 0.00 H new ATOM 0 HA HIS A 21 6.899 3.972 6.832 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.178 6.134 7.297 1.00 0.00 H new ATOM 0 HB3 HIS A 21 5.354 5.667 5.823 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.517 6.808 9.419 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.840 5.852 7.543 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.973 6.933 9.610 1.00 0.00 H new ATOM 332 N ILE A 22 4.514 3.248 8.965 1.00 0.00 N ATOM 333 CA ILE A 22 4.259 2.811 10.327 1.00 0.00 C ATOM 334 C ILE A 22 4.816 1.398 10.517 1.00 0.00 C ATOM 335 O ILE A 22 5.035 0.960 11.645 1.00 0.00 O ATOM 336 CB ILE A 22 2.771 2.936 10.661 1.00 0.00 C ATOM 337 CG1 ILE A 22 1.940 1.949 9.837 1.00 0.00 C ATOM 338 CG2 ILE A 22 2.290 4.377 10.486 1.00 0.00 C ATOM 339 CD1 ILE A 22 2.170 0.512 10.309 1.00 0.00 C ATOM 0 H ILE A 22 3.690 3.272 8.364 1.00 0.00 H new ATOM 0 HA ILE A 22 4.776 3.456 11.037 1.00 0.00 H new ATOM 0 HB ILE A 22 2.632 2.676 11.710 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.882 2.199 9.922 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.204 2.036 8.783 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.229 4.439 10.730 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.854 5.032 11.150 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.444 4.689 9.453 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.568 -0.169 9.708 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.224 0.258 10.200 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.882 0.422 11.356 1.00 0.00 H new ATOM 351 N LYS A 23 5.028 0.724 9.396 1.00 0.00 N ATOM 352 CA LYS A 23 5.554 -0.630 9.424 1.00 0.00 C ATOM 353 C LYS A 23 7.075 -0.578 9.583 1.00 0.00 C ATOM 354 O LYS A 23 7.741 -1.611 9.555 1.00 0.00 O ATOM 355 CB LYS A 23 5.091 -1.411 8.193 1.00 0.00 C ATOM 356 CG LYS A 23 4.143 -2.545 8.588 1.00 0.00 C ATOM 357 CD LYS A 23 4.793 -3.468 9.621 1.00 0.00 C ATOM 358 CE LYS A 23 3.864 -3.694 10.815 1.00 0.00 C ATOM 359 NZ LYS A 23 3.929 -5.104 11.263 1.00 0.00 N ATOM 0 H LYS A 23 4.845 1.091 8.462 1.00 0.00 H new ATOM 0 HA LYS A 23 5.161 -1.173 10.283 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.589 -0.738 7.498 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.956 -1.820 7.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.222 -2.128 8.996 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.869 -3.119 7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.035 -4.425 9.158 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.732 -3.033 9.963 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.147 -3.033 11.634 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.840 -3.440 10.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.293 -5.240 12.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.637 -5.729 10.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.903 -5.334 11.545 1.00 0.00 H new ATOM 373 N THR A 24 7.580 0.636 9.746 1.00 0.00 N ATOM 374 CA THR A 24 9.010 0.837 9.910 1.00 0.00 C ATOM 375 C THR A 24 9.293 2.238 10.453 1.00 0.00 C ATOM 376 O THR A 24 8.726 2.641 11.468 1.00 0.00 O ATOM 377 CB THR A 24 9.683 0.559 8.564 1.00 0.00 C ATOM 378 OG1 THR A 24 11.038 0.951 8.766 1.00 0.00 O ATOM 379 CG2 THR A 24 9.186 1.492 7.457 1.00 0.00 C ATOM 0 H THR A 24 7.024 1.491 9.768 1.00 0.00 H new ATOM 0 HA THR A 24 9.425 0.148 10.646 1.00 0.00 H new ATOM 0 HB THR A 24 9.502 -0.476 8.275 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.417 1.268 7.919 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.695 1.252 6.523 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.111 1.363 7.328 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.397 2.526 7.730 1.00 0.00 H new ATOM 387 N ALA A 25 10.171 2.943 9.754 1.00 0.00 N ATOM 388 CA ALA A 25 10.536 4.291 10.154 1.00 0.00 C ATOM 389 C ALA A 25 11.769 4.736 9.364 1.00 0.00 C ATOM 390 O ALA A 25 12.833 4.960 9.941 1.00 0.00 O ATOM 391 CB ALA A 25 10.767 4.331 11.666 1.00 0.00 C ATOM 0 H ALA A 25 10.640 2.606 8.913 1.00 0.00 H new ATOM 0 HA ALA A 25 9.730 4.989 9.929 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.041 5.343 11.966 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.854 4.035 12.182 1.00 0.00 H new ATOM 0 HB3 ALA A 25 11.571 3.644 11.929 1.00 0.00 H new ATOM 397 N PHE A 26 11.586 4.851 8.057 1.00 0.00 N ATOM 398 CA PHE A 26 12.670 5.264 7.183 1.00 0.00 C ATOM 399 C PHE A 26 12.211 5.309 5.724 1.00 0.00 C ATOM 400 O PHE A 26 11.017 5.417 5.448 1.00 0.00 O ATOM 401 CB PHE A 26 13.781 4.222 7.324 1.00 0.00 C ATOM 402 CG PHE A 26 13.421 2.848 6.756 1.00 0.00 C ATOM 403 CD1 PHE A 26 12.147 2.589 6.359 1.00 0.00 C ATOM 404 CD2 PHE A 26 14.376 1.886 6.647 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.813 1.313 5.832 1.00 0.00 C ATOM 406 CE2 PHE A 26 14.043 0.611 6.120 1.00 0.00 C ATOM 407 CZ PHE A 26 12.768 0.351 5.724 1.00 0.00 C ATOM 0 H PHE A 26 10.703 4.665 7.582 1.00 0.00 H new ATOM 0 HA PHE A 26 13.011 6.262 7.460 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.675 4.589 6.820 1.00 0.00 H new ATOM 0 HB3 PHE A 26 14.031 4.113 8.379 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.389 3.353 6.444 1.00 0.00 H new ATOM 0 HD2 PHE A 26 15.388 2.092 6.962 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.801 1.107 5.517 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.802 -0.153 6.033 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.514 -0.619 5.324 1.00 0.00 H new ATOM 417 N ILE A 27 13.183 5.223 4.828 1.00 0.00 N ATOM 418 CA ILE A 27 12.894 5.252 3.405 1.00 0.00 C ATOM 419 C ILE A 27 13.693 4.150 2.704 1.00 0.00 C ATOM 420 O ILE A 27 14.811 4.384 2.247 1.00 0.00 O ATOM 421 CB ILE A 27 13.145 6.649 2.835 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.644 6.936 2.723 1.00 0.00 C ATOM 423 CG2 ILE A 27 12.418 7.715 3.658 1.00 0.00 C ATOM 424 CD1 ILE A 27 15.119 6.810 1.275 1.00 0.00 C ATOM 0 H ILE A 27 14.172 5.133 5.060 1.00 0.00 H new ATOM 0 HA ILE A 27 11.839 5.045 3.227 1.00 0.00 H new ATOM 0 HB ILE A 27 12.735 6.684 1.826 1.00 0.00 H new ATOM 0 HG12 ILE A 27 14.854 7.940 3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.199 6.241 3.353 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.613 8.699 3.232 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.346 7.518 3.642 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.777 7.688 4.687 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.188 7.019 1.223 1.00 0.00 H new ATOM 0 HD12 ILE A 27 14.929 5.798 0.917 1.00 0.00 H new ATOM 0 HD13 ILE A 27 14.579 7.523 0.652 1.00 0.00 H new ATOM 436 N VAL A 28 13.087 2.973 2.641 1.00 0.00 N ATOM 437 CA VAL A 28 13.728 1.835 2.004 1.00 0.00 C ATOM 438 C VAL A 28 12.670 0.781 1.671 1.00 0.00 C ATOM 439 O VAL A 28 12.586 0.318 0.535 1.00 0.00 O ATOM 440 CB VAL A 28 14.848 1.298 2.897 1.00 0.00 C ATOM 441 CG1 VAL A 28 15.201 -0.144 2.525 1.00 0.00 C ATOM 442 CG2 VAL A 28 16.082 2.199 2.831 1.00 0.00 C ATOM 0 H VAL A 28 12.159 2.783 3.020 1.00 0.00 H new ATOM 0 HA VAL A 28 14.195 2.134 1.066 1.00 0.00 H new ATOM 0 HB VAL A 28 14.487 1.300 3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.000 -0.502 3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.322 -0.777 2.648 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.533 -0.181 1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.863 1.794 3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.445 2.244 1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.819 3.202 3.167 1.00 0.00 H new ATOM 452 N VAL A 29 11.890 0.432 2.683 1.00 0.00 N ATOM 453 CA VAL A 29 10.841 -0.560 2.513 1.00 0.00 C ATOM 454 C VAL A 29 9.524 -0.001 3.054 1.00 0.00 C ATOM 455 O VAL A 29 8.522 -0.711 3.113 1.00 0.00 O ATOM 456 CB VAL A 29 11.251 -1.875 3.178 1.00 0.00 C ATOM 457 CG1 VAL A 29 10.274 -2.997 2.822 1.00 0.00 C ATOM 458 CG2 VAL A 29 12.685 -2.256 2.802 1.00 0.00 C ATOM 0 H VAL A 29 11.963 0.818 3.624 1.00 0.00 H new ATOM 0 HA VAL A 29 10.691 -0.780 1.456 1.00 0.00 H new ATOM 0 HB VAL A 29 11.215 -1.730 4.258 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.588 -3.921 3.308 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.274 -2.730 3.163 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.263 -3.141 1.742 1.00 0.00 H new ATOM 0 HG21 VAL A 29 12.951 -3.195 3.288 1.00 0.00 H new ATOM 0 HG22 VAL A 29 12.759 -2.373 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.368 -1.472 3.129 1.00 0.00 H new ATOM 468 N ALA A 30 9.569 1.267 3.437 1.00 0.00 N ATOM 469 CA ALA A 30 8.391 1.929 3.972 1.00 0.00 C ATOM 470 C ALA A 30 7.472 2.337 2.818 1.00 0.00 C ATOM 471 O ALA A 30 6.487 1.658 2.535 1.00 0.00 O ATOM 472 CB ALA A 30 8.821 3.124 4.826 1.00 0.00 C ATOM 0 H ALA A 30 10.402 1.853 3.387 1.00 0.00 H new ATOM 0 HA ALA A 30 7.830 1.253 4.617 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.938 3.621 5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.447 2.777 5.648 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.385 3.826 4.212 1.00 0.00 H new ATOM 478 N LEU A 31 7.828 3.445 2.184 1.00 0.00 N ATOM 479 CA LEU A 31 7.048 3.951 1.068 1.00 0.00 C ATOM 480 C LEU A 31 6.808 2.821 0.065 1.00 0.00 C ATOM 481 O LEU A 31 5.666 2.533 -0.290 1.00 0.00 O ATOM 482 CB LEU A 31 7.722 5.182 0.458 1.00 0.00 C ATOM 483 CG LEU A 31 9.239 5.098 0.282 1.00 0.00 C ATOM 484 CD1 LEU A 31 9.620 5.088 -1.200 1.00 0.00 C ATOM 485 CD2 LEU A 31 9.943 6.221 1.047 1.00 0.00 C ATOM 0 H LEU A 31 8.646 4.006 2.422 1.00 0.00 H new ATOM 0 HA LEU A 31 6.069 4.288 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 31 7.273 5.372 -0.517 1.00 0.00 H new ATOM 0 HB3 LEU A 31 7.496 6.044 1.086 1.00 0.00 H new ATOM 0 HG LEU A 31 9.580 4.155 0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.704 5.028 -1.297 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.164 4.226 -1.687 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.264 6.003 -1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 31 11.021 6.138 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.601 7.186 0.673 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.710 6.140 2.109 1.00 0.00 H new ATOM 497 N GLY A 32 7.903 2.212 -0.365 1.00 0.00 N ATOM 498 CA GLY A 32 7.826 1.120 -1.321 1.00 0.00 C ATOM 499 C GLY A 32 9.224 0.668 -1.750 1.00 0.00 C ATOM 500 O GLY A 32 10.126 0.557 -0.922 1.00 0.00 O ATOM 0 H GLY A 32 8.849 2.454 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.289 0.281 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.258 1.437 -2.196 1.00 0.00 H new TER 504 GLY A 32